From 4398ef32dd96c6ea46500d26d18cfc2e11b545ee Mon Sep 17 00:00:00 2001 From: Rene Meier Date: Tue, 4 Feb 2025 21:05:32 +0100 Subject: [PATCH] Change plain PubChem number to corresponding CID and fix some compound info --- BAFG/MSBNK-BAFG-CSL2311108225.txt | 8 ++++---- Eawag/MSBNK-Eawag-EQ333901.txt | 2 +- Eawag/MSBNK-Eawag-EQ333902.txt | 2 +- Eawag/MSBNK-Eawag-EQ333903.txt | 2 +- Eawag/MSBNK-Eawag-EQ333904.txt | 2 +- Eawag/MSBNK-Eawag-EQ333905.txt | 2 +- Eawag/MSBNK-Eawag-EQ333906.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00001.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00002.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00003.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00004.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00005.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00006.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00007.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00008.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00009.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00010.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00011.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO00012.txt | 2 +- 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| 2 +- Fiocruz/MSBNK-Fiocruz-FIO01042.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO01043.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO01044.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO01045.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO01046.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO01047.txt | 2 +- Fiocruz/MSBNK-Fiocruz-FIO01048.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00001.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00002.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00003.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00004.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00005.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00006.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00009.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00010.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00011.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00012.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00013.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00016.txt | 2 +- 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GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00156.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00157.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00158.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00159.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00160.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00161.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00162.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00166.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00169.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00170.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00171.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00175.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00176.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00177.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00179.txt | 2 +- GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00180.txt | 2 +- Kazusa/MSBNK-Kazusa-KZ000067.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO004267.txt | 1 + Keio_Univ/MSBNK-Keio_Univ-KO008806.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008807.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008808.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008809.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008810.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008811.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008812.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008813.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008814.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008815.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008816.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008817.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008818.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008819.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008820.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008821.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008822.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008823.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008824.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008825.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008826.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008827.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008828.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008829.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008830.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008831.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008832.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008833.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008834.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008835.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008836.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008837.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008838.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008839.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008840.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008841.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008842.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008843.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008844.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008845.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008846.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008847.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008848.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008849.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008850.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008851.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008852.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008853.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008854.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008855.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008856.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008857.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008858.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008859.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008862.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008863.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008864.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008865.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008866.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008867.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008868.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008874.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008875.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008876.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008877.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008878.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008879.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008880.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008881.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008882.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008883.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008884.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008885.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008886.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008887.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008888.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008889.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008890.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008891.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008892.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008893.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008894.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008895.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008896.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008897.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008898.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008899.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008900.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008901.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008902.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008903.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008904.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008905.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008906.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008907.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008908.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008909.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008910.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008911.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008918.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008919.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008920.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008921.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008924.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008925.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008926.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008927.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008928.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008929.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008930.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008931.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008932.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008933.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008934.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008935.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008936.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008937.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008938.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008939.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008940.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008941.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008942.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008943.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008944.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008945.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008946.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008947.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008948.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008949.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008950.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008951.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008952.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008953.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008954.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008955.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008958.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008959.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008960.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008961.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008962.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008963.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008964.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008965.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008968.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008969.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008970.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008971.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008972.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008973.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008974.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008975.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008976.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008977.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008978.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008979.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008980.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008981.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008982.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008983.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008984.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008985.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008986.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008987.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008988.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008991.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008992.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008993.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008998.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO008999.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009000.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009001.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009002.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009003.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009004.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009005.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009006.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009007.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009008.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009009.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009010.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009011.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009012.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009013.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009016.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009017.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009018.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009019.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009020.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009021.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009022.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009023.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009024.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009025.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009026.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009027.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009028.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009029.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009030.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009031.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009032.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009033.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009036.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009037.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009038.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009039.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009040.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009041.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009042.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009043.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009044.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009045.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009046.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009047.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009048.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009049.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009050.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009056.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009057.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009062.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009063.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009064.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009065.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009066.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009067.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009068.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009069.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009070.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009071.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009072.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009073.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009074.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009075.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009076.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009077.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009078.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009079.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009080.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009081.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009082.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009083.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009084.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009085.txt | 2 +- Keio_Univ/MSBNK-Keio_Univ-KO009086.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000015.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000021.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000022.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000023.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000027.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000038.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000057.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000067.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000068.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000094.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000100.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000107.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000116.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000117.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000134.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000140.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000141.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000143.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000145.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000148.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000150.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000151.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000155.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000171.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000172.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000173.txt | 2 +- Kyoto_Univ/MSBNK-Kyoto_Univ-CA000174.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ00699.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ00736.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ00742.txt | 2 +- NAIST/MSBNK-NAIST-KNA00009.txt | 2 +- NAIST/MSBNK-NAIST-KNA00010.txt | 2 +- NAIST/MSBNK-NAIST-KNA00011.txt | 2 +- NAIST/MSBNK-NAIST-KNA00013.txt | 2 +- NAIST/MSBNK-NAIST-KNA00014.txt | 2 +- NAIST/MSBNK-NAIST-KNA00016.txt | 2 +- NAIST/MSBNK-NAIST-KNA00017.txt | 2 +- NAIST/MSBNK-NAIST-KNA00018.txt | 2 +- NAIST/MSBNK-NAIST-KNA00019.txt | 2 +- NAIST/MSBNK-NAIST-KNA00020.txt | 2 +- NAIST/MSBNK-NAIST-KNA00021.txt | 2 +- NAIST/MSBNK-NAIST-KNA00022.txt | 2 +- NAIST/MSBNK-NAIST-KNA00023.txt | 2 +- NAIST/MSBNK-NAIST-KNA00024.txt | 2 +- NAIST/MSBNK-NAIST-KNA00025.txt | 2 +- NAIST/MSBNK-NAIST-KNA00026.txt | 2 +- NAIST/MSBNK-NAIST-KNA00027.txt | 2 +- NAIST/MSBNK-NAIST-KNA00028.txt | 2 +- NAIST/MSBNK-NAIST-KNA00029.txt | 2 +- NAIST/MSBNK-NAIST-KNA00030.txt | 2 +- NAIST/MSBNK-NAIST-KNA00033.txt | 2 +- NAIST/MSBNK-NAIST-KNA00034.txt | 2 +- NAIST/MSBNK-NAIST-KNA00035.txt | 2 +- NAIST/MSBNK-NAIST-KNA00036.txt | 2 +- NAIST/MSBNK-NAIST-KNA00037.txt | 2 +- NAIST/MSBNK-NAIST-KNA00040.txt | 2 +- NAIST/MSBNK-NAIST-KNA00041.txt | 2 +- NAIST/MSBNK-NAIST-KNA00042.txt | 2 +- NAIST/MSBNK-NAIST-KNA00043.txt | 2 +- NAIST/MSBNK-NAIST-KNA00045.txt | 2 +- NAIST/MSBNK-NAIST-KNA00046.txt | 2 +- NAIST/MSBNK-NAIST-KNA00048.txt | 2 +- NAIST/MSBNK-NAIST-KNA00049.txt | 2 +- NAIST/MSBNK-NAIST-KNA00051.txt | 2 +- NAIST/MSBNK-NAIST-KNA00052.txt | 2 +- NAIST/MSBNK-NAIST-KNA00053.txt | 2 +- NAIST/MSBNK-NAIST-KNA00056.txt | 2 +- NAIST/MSBNK-NAIST-KNA00057.txt | 2 +- NAIST/MSBNK-NAIST-KNA00058.txt | 2 +- NAIST/MSBNK-NAIST-KNA00059.txt | 2 +- NAIST/MSBNK-NAIST-KNA00060.txt | 2 +- NAIST/MSBNK-NAIST-KNA00062.txt | 2 +- NAIST/MSBNK-NAIST-KNA00065.txt | 2 +- NAIST/MSBNK-NAIST-KNA00066.txt | 2 +- NAIST/MSBNK-NAIST-KNA00067.txt | 2 +- NAIST/MSBNK-NAIST-KNA00068.txt | 2 +- NAIST/MSBNK-NAIST-KNA00069.txt | 2 +- NAIST/MSBNK-NAIST-KNA00070.txt | 2 +- NAIST/MSBNK-NAIST-KNA00071.txt | 2 +- NAIST/MSBNK-NAIST-KNA00072.txt | 2 +- NAIST/MSBNK-NAIST-KNA00073.txt | 2 +- NAIST/MSBNK-NAIST-KNA00074.txt | 2 +- NAIST/MSBNK-NAIST-KNA00077.txt | 2 +- NAIST/MSBNK-NAIST-KNA00078.txt | 2 +- NAIST/MSBNK-NAIST-KNA00079.txt | 2 +- NAIST/MSBNK-NAIST-KNA00080.txt | 2 +- NAIST/MSBNK-NAIST-KNA00081.txt | 2 +- NAIST/MSBNK-NAIST-KNA00082.txt | 2 +- NAIST/MSBNK-NAIST-KNA00083.txt | 2 +- NAIST/MSBNK-NAIST-KNA00084.txt | 2 +- NAIST/MSBNK-NAIST-KNA00085.txt | 2 +- NAIST/MSBNK-NAIST-KNA00093.txt | 2 +- NAIST/MSBNK-NAIST-KNA00095.txt | 2 +- NAIST/MSBNK-NAIST-KNA00096.txt | 2 +- NAIST/MSBNK-NAIST-KNA00097.txt | 2 +- NAIST/MSBNK-NAIST-KNA00099.txt | 2 +- NAIST/MSBNK-NAIST-KNA00100.txt | 2 +- NAIST/MSBNK-NAIST-KNA00101.txt | 2 +- NAIST/MSBNK-NAIST-KNA00102.txt | 2 +- NAIST/MSBNK-NAIST-KNA00103.txt | 2 +- NAIST/MSBNK-NAIST-KNA00104.txt | 2 +- NAIST/MSBNK-NAIST-KNA00109.txt | 2 +- NAIST/MSBNK-NAIST-KNA00110.txt | 2 +- NAIST/MSBNK-NAIST-KNA00111.txt | 2 +- NAIST/MSBNK-NAIST-KNA00113.txt | 2 +- NAIST/MSBNK-NAIST-KNA00114.txt | 2 +- NAIST/MSBNK-NAIST-KNA00115.txt | 2 +- NAIST/MSBNK-NAIST-KNA00116.txt | 2 +- NAIST/MSBNK-NAIST-KNA00121.txt | 2 +- NAIST/MSBNK-NAIST-KNA00122.txt | 2 +- NAIST/MSBNK-NAIST-KNA00123.txt | 2 +- NAIST/MSBNK-NAIST-KNA00124.txt | 2 +- NAIST/MSBNK-NAIST-KNA00126.txt | 2 +- NAIST/MSBNK-NAIST-KNA00129.txt | 2 +- NAIST/MSBNK-NAIST-KNA00130.txt | 2 +- NAIST/MSBNK-NAIST-KNA00134.txt | 2 +- NAIST/MSBNK-NAIST-KNA00141.txt | 2 +- NAIST/MSBNK-NAIST-KNA00142.txt | 2 +- NAIST/MSBNK-NAIST-KNA00143.txt | 2 +- NAIST/MSBNK-NAIST-KNA00145.txt | 2 +- NAIST/MSBNK-NAIST-KNA00146.txt | 2 +- NAIST/MSBNK-NAIST-KNA00149.txt | 2 +- NAIST/MSBNK-NAIST-KNA00151.txt | 2 +- NAIST/MSBNK-NAIST-KNA00152.txt | 2 +- NAIST/MSBNK-NAIST-KNA00153.txt | 2 +- NAIST/MSBNK-NAIST-KNA00154.txt | 2 +- NAIST/MSBNK-NAIST-KNA00155.txt | 2 +- NAIST/MSBNK-NAIST-KNA00156.txt | 2 +- NAIST/MSBNK-NAIST-KNA00157.txt | 2 +- NAIST/MSBNK-NAIST-KNA00165.txt | 2 +- NAIST/MSBNK-NAIST-KNA00166.txt | 2 +- NAIST/MSBNK-NAIST-KNA00167.txt | 2 +- NAIST/MSBNK-NAIST-KNA00169.txt | 2 +- NAIST/MSBNK-NAIST-KNA00170.txt | 2 +- NAIST/MSBNK-NAIST-KNA00171.txt | 2 +- NAIST/MSBNK-NAIST-KNA00172.txt | 2 +- NAIST/MSBNK-NAIST-KNA00173.txt | 2 +- NAIST/MSBNK-NAIST-KNA00175.txt | 2 +- NAIST/MSBNK-NAIST-KNA00177.txt | 2 +- NAIST/MSBNK-NAIST-KNA00179.txt | 2 +- NAIST/MSBNK-NAIST-KNA00181.txt | 2 +- NAIST/MSBNK-NAIST-KNA00182.txt | 2 +- NAIST/MSBNK-NAIST-KNA00184.txt | 2 +- NAIST/MSBNK-NAIST-KNA00185.txt | 2 +- NAIST/MSBNK-NAIST-KNA00186.txt | 2 +- NAIST/MSBNK-NAIST-KNA00187.txt | 2 +- NAIST/MSBNK-NAIST-KNA00188.txt | 2 +- NAIST/MSBNK-NAIST-KNA00193.txt | 2 +- NAIST/MSBNK-NAIST-KNA00194.txt | 2 +- NAIST/MSBNK-NAIST-KNA00195.txt | 2 +- NAIST/MSBNK-NAIST-KNA00196.txt | 2 +- NAIST/MSBNK-NAIST-KNA00197.txt | 2 +- NAIST/MSBNK-NAIST-KNA00199.txt | 2 +- NAIST/MSBNK-NAIST-KNA00205.txt | 2 +- NAIST/MSBNK-NAIST-KNA00207.txt | 2 +- NAIST/MSBNK-NAIST-KNA00208.txt | 2 +- NAIST/MSBNK-NAIST-KNA00213.txt | 2 +- NAIST/MSBNK-NAIST-KNA00216.txt | 2 +- NAIST/MSBNK-NAIST-KNA00221.txt | 2 +- NAIST/MSBNK-NAIST-KNA00222.txt | 2 +- NAIST/MSBNK-NAIST-KNA00223.txt | 2 +- NAIST/MSBNK-NAIST-KNA00224.txt | 2 +- NAIST/MSBNK-NAIST-KNA00225.txt | 2 +- NAIST/MSBNK-NAIST-KNA00226.txt | 2 +- NAIST/MSBNK-NAIST-KNA00227.txt | 2 +- NAIST/MSBNK-NAIST-KNA00228.txt | 2 +- NAIST/MSBNK-NAIST-KNA00229.txt | 2 +- NAIST/MSBNK-NAIST-KNA00230.txt | 2 +- NAIST/MSBNK-NAIST-KNA00231.txt | 2 +- NAIST/MSBNK-NAIST-KNA00232.txt | 2 +- NAIST/MSBNK-NAIST-KNA00233.txt | 2 +- NAIST/MSBNK-NAIST-KNA00234.txt | 2 +- NAIST/MSBNK-NAIST-KNA00235.txt | 2 +- NAIST/MSBNK-NAIST-KNA00236.txt | 2 +- NAIST/MSBNK-NAIST-KNA00237.txt | 2 +- NAIST/MSBNK-NAIST-KNA00238.txt | 2 +- NAIST/MSBNK-NAIST-KNA00239.txt | 2 +- NAIST/MSBNK-NAIST-KNA00244.txt | 2 +- NAIST/MSBNK-NAIST-KNA00246.txt | 2 +- NAIST/MSBNK-NAIST-KNA00247.txt | 2 +- NAIST/MSBNK-NAIST-KNA00248.txt | 2 +- NAIST/MSBNK-NAIST-KNA00249.txt | 2 +- NAIST/MSBNK-NAIST-KNA00250.txt | 2 +- NAIST/MSBNK-NAIST-KNA00251.txt | 2 +- NAIST/MSBNK-NAIST-KNA00252.txt | 2 +- NAIST/MSBNK-NAIST-KNA00253.txt | 2 +- NAIST/MSBNK-NAIST-KNA00254.txt | 2 +- NAIST/MSBNK-NAIST-KNA00255.txt | 2 +- NAIST/MSBNK-NAIST-KNA00256.txt | 2 +- NAIST/MSBNK-NAIST-KNA00258.txt | 2 +- NAIST/MSBNK-NAIST-KNA00260.txt | 2 +- NAIST/MSBNK-NAIST-KNA00261.txt | 2 +- NAIST/MSBNK-NAIST-KNA00263.txt | 2 +- NAIST/MSBNK-NAIST-KNA00264.txt | 2 +- NAIST/MSBNK-NAIST-KNA00265.txt | 2 +- NAIST/MSBNK-NAIST-KNA00266.txt | 2 +- NAIST/MSBNK-NAIST-KNA00267.txt | 2 +- NAIST/MSBNK-NAIST-KNA00268.txt | 2 +- NAIST/MSBNK-NAIST-KNA00269.txt | 2 +- NAIST/MSBNK-NAIST-KNA00270.txt | 2 +- NAIST/MSBNK-NAIST-KNA00271.txt | 2 +- NAIST/MSBNK-NAIST-KNA00272.txt | 2 +- NAIST/MSBNK-NAIST-KNA00273.txt | 2 +- NAIST/MSBNK-NAIST-KNA00274.txt | 2 +- NAIST/MSBNK-NAIST-KNA00275.txt | 2 +- NAIST/MSBNK-NAIST-KNA00276.txt | 2 +- NAIST/MSBNK-NAIST-KNA00277.txt | 2 +- NAIST/MSBNK-NAIST-KNA00278.txt | 2 +- NAIST/MSBNK-NAIST-KNA00280.txt | 2 +- NAIST/MSBNK-NAIST-KNA00281.txt | 2 +- NAIST/MSBNK-NAIST-KNA00282.txt | 2 +- NAIST/MSBNK-NAIST-KNA00283.txt | 2 +- NAIST/MSBNK-NAIST-KNA00284.txt | 2 +- NAIST/MSBNK-NAIST-KNA00285.txt | 2 +- NAIST/MSBNK-NAIST-KNA00292.txt | 2 +- NAIST/MSBNK-NAIST-KNA00294.txt | 2 +- NAIST/MSBNK-NAIST-KNA00295.txt | 2 +- NAIST/MSBNK-NAIST-KNA00296.txt | 2 +- NAIST/MSBNK-NAIST-KNA00297.txt | 2 +- NAIST/MSBNK-NAIST-KNA00298.txt | 2 +- NAIST/MSBNK-NAIST-KNA00300.txt | 2 +- NAIST/MSBNK-NAIST-KNA00301.txt | 2 +- NAIST/MSBNK-NAIST-KNA00302.txt | 2 +- NAIST/MSBNK-NAIST-KNA00303.txt | 2 +- NAIST/MSBNK-NAIST-KNA00308.txt | 2 +- NAIST/MSBNK-NAIST-KNA00309.txt | 2 +- NAIST/MSBNK-NAIST-KNA00311.txt | 2 +- NAIST/MSBNK-NAIST-KNA00312.txt | 2 +- NAIST/MSBNK-NAIST-KNA00313.txt | 2 +- NAIST/MSBNK-NAIST-KNA00314.txt | 2 +- NAIST/MSBNK-NAIST-KNA00315.txt | 2 +- NAIST/MSBNK-NAIST-KNA00320.txt | 2 +- NAIST/MSBNK-NAIST-KNA00321.txt | 2 +- NAIST/MSBNK-NAIST-KNA00322.txt | 2 +- NAIST/MSBNK-NAIST-KNA00324.txt | 2 +- NAIST/MSBNK-NAIST-KNA00325.txt | 2 +- NAIST/MSBNK-NAIST-KNA00326.txt | 2 +- NAIST/MSBNK-NAIST-KNA00327.txt | 2 +- NAIST/MSBNK-NAIST-KNA00332.txt | 2 +- NAIST/MSBNK-NAIST-KNA00333.txt | 2 +- NAIST/MSBNK-NAIST-KNA00336.txt | 2 +- NAIST/MSBNK-NAIST-KNA00337.txt | 2 +- NAIST/MSBNK-NAIST-KNA00338.txt | 2 +- NAIST/MSBNK-NAIST-KNA00339.txt | 2 +- NAIST/MSBNK-NAIST-KNA00340.txt | 2 +- NAIST/MSBNK-NAIST-KNA00341.txt | 2 +- NAIST/MSBNK-NAIST-KNA00342.txt | 2 +- NAIST/MSBNK-NAIST-KNA00352.txt | 2 +- NAIST/MSBNK-NAIST-KNA00353.txt | 2 +- NAIST/MSBNK-NAIST-KNA00354.txt | 2 +- NAIST/MSBNK-NAIST-KNA00355.txt | 2 +- NAIST/MSBNK-NAIST-KNA00356.txt | 2 +- NAIST/MSBNK-NAIST-KNA00361.txt | 2 +- NAIST/MSBNK-NAIST-KNA00366.txt | 2 +- NAIST/MSBNK-NAIST-KNA00368.txt | 2 +- NAIST/MSBNK-NAIST-KNA00370.txt | 2 +- NAIST/MSBNK-NAIST-KNA00372.txt | 2 +- NAIST/MSBNK-NAIST-KNA00373.txt | 2 +- NAIST/MSBNK-NAIST-KNA00374.txt | 2 +- NAIST/MSBNK-NAIST-KNA00375.txt | 2 +- NAIST/MSBNK-NAIST-KNA00377.txt | 2 +- NAIST/MSBNK-NAIST-KNA00380.txt | 2 +- NAIST/MSBNK-NAIST-KNA00381.txt | 2 +- NAIST/MSBNK-NAIST-KNA00392.txt | 2 +- NAIST/MSBNK-NAIST-KNA00393.txt | 2 +- NAIST/MSBNK-NAIST-KNA00394.txt | 2 +- NAIST/MSBNK-NAIST-KNA00395.txt | 2 +- NAIST/MSBNK-NAIST-KNA00404.txt | 2 +- NAIST/MSBNK-NAIST-KNA00405.txt | 2 +- NAIST/MSBNK-NAIST-KNA00406.txt | 2 +- NAIST/MSBNK-NAIST-KNA00407.txt | 2 +- NAIST/MSBNK-NAIST-KNA00408.txt | 2 +- NAIST/MSBNK-NAIST-KNA00409.txt | 2 +- NAIST/MSBNK-NAIST-KNA00410.txt | 2 +- NAIST/MSBNK-NAIST-KNA00412.txt | 2 +- NAIST/MSBNK-NAIST-KNA00413.txt | 2 +- NAIST/MSBNK-NAIST-KNA00414.txt | 2 +- NAIST/MSBNK-NAIST-KNA00415.txt | 2 +- NAIST/MSBNK-NAIST-KNA00420.txt | 2 +- NAIST/MSBNK-NAIST-KNA00421.txt | 2 +- NAIST/MSBNK-NAIST-KNA00422.txt | 2 +- NAIST/MSBNK-NAIST-KNA00423.txt | 2 +- NAIST/MSBNK-NAIST-KNA00424.txt | 2 +- NAIST/MSBNK-NAIST-KNA00425.txt | 2 +- NAIST/MSBNK-NAIST-KNA00426.txt | 2 +- NAIST/MSBNK-NAIST-KNA00427.txt | 2 +- NAIST/MSBNK-NAIST-KNA00428.txt | 2 +- NAIST/MSBNK-NAIST-KNA00429.txt | 2 +- NAIST/MSBNK-NAIST-KNA00430.txt | 2 +- NAIST/MSBNK-NAIST-KNA00431.txt | 2 +- NAIST/MSBNK-NAIST-KNA00432.txt | 2 +- NAIST/MSBNK-NAIST-KNA00433.txt | 2 +- NAIST/MSBNK-NAIST-KNA00434.txt | 2 +- NAIST/MSBNK-NAIST-KNA00435.txt | 2 +- NAIST/MSBNK-NAIST-KNA00436.txt | 2 +- NAIST/MSBNK-NAIST-KNA00437.txt | 2 +- NAIST/MSBNK-NAIST-KNA00438.txt | 2 +- NAIST/MSBNK-NAIST-KNA00439.txt | 2 +- NAIST/MSBNK-NAIST-KNA00440.txt | 2 +- NAIST/MSBNK-NAIST-KNA00441.txt | 2 +- NAIST/MSBNK-NAIST-KNA00442.txt | 2 +- NAIST/MSBNK-NAIST-KNA00443.txt | 2 +- NAIST/MSBNK-NAIST-KNA00444.txt | 2 +- NAIST/MSBNK-NAIST-KNA00445.txt | 2 +- NAIST/MSBNK-NAIST-KNA00447.txt | 2 +- NAIST/MSBNK-NAIST-KNA00448.txt | 2 +- NAIST/MSBNK-NAIST-KNA00449.txt | 2 +- NAIST/MSBNK-NAIST-KNA00450.txt | 2 +- NAIST/MSBNK-NAIST-KNA00455.txt | 2 +- NAIST/MSBNK-NAIST-KNA00456.txt | 2 +- NAIST/MSBNK-NAIST-KNA00457.txt | 2 +- NAIST/MSBNK-NAIST-KNA00458.txt | 2 +- NAIST/MSBNK-NAIST-KNA00461.txt | 2 +- NAIST/MSBNK-NAIST-KNA00463.txt | 2 +- NAIST/MSBNK-NAIST-KNA00464.txt | 2 +- NAIST/MSBNK-NAIST-KNA00465.txt | 2 +- NAIST/MSBNK-NAIST-KNA00466.txt | 2 +- NAIST/MSBNK-NAIST-KNA00471.txt | 2 +- NAIST/MSBNK-NAIST-KNA00472.txt | 2 +- NAIST/MSBNK-NAIST-KNA00473.txt | 2 +- NAIST/MSBNK-NAIST-KNA00476.txt | 2 +- NAIST/MSBNK-NAIST-KNA00479.txt | 2 +- NAIST/MSBNK-NAIST-KNA00480.txt | 2 +- NAIST/MSBNK-NAIST-KNA00481.txt | 2 +- NAIST/MSBNK-NAIST-KNA00482.txt | 2 +- NAIST/MSBNK-NAIST-KNA00483.txt | 2 +- NAIST/MSBNK-NAIST-KNA00484.txt | 2 +- NAIST/MSBNK-NAIST-KNA00485.txt | 2 +- NAIST/MSBNK-NAIST-KNA00486.txt | 2 +- NAIST/MSBNK-NAIST-KNA00487.txt | 2 +- NAIST/MSBNK-NAIST-KNA00488.txt | 2 +- NAIST/MSBNK-NAIST-KNA00489.txt | 2 +- NAIST/MSBNK-NAIST-KNA00491.txt | 2 +- NAIST/MSBNK-NAIST-KNA00492.txt | 2 +- NAIST/MSBNK-NAIST-KNA00493.txt | 2 +- NAIST/MSBNK-NAIST-KNA00495.txt | 2 +- NAIST/MSBNK-NAIST-KNA00497.txt | 2 +- NAIST/MSBNK-NAIST-KNA00499.txt | 2 +- NAIST/MSBNK-NAIST-KNA00500.txt | 2 +- NAIST/MSBNK-NAIST-KNA00503.txt | 2 +- NAIST/MSBNK-NAIST-KNA00505.txt | 2 +- NAIST/MSBNK-NAIST-KNA00506.txt | 2 +- NAIST/MSBNK-NAIST-KNA00511.txt | 2 +- NAIST/MSBNK-NAIST-KNA00512.txt | 2 +- NAIST/MSBNK-NAIST-KNA00513.txt | 2 +- NAIST/MSBNK-NAIST-KNA00514.txt | 2 +- NAIST/MSBNK-NAIST-KNA00515.txt | 2 +- NAIST/MSBNK-NAIST-KNA00516.txt | 2 +- NAIST/MSBNK-NAIST-KNA00517.txt | 2 +- NAIST/MSBNK-NAIST-KNA00518.txt | 2 +- NAIST/MSBNK-NAIST-KNA00519.txt | 2 +- NAIST/MSBNK-NAIST-KNA00520.txt | 2 +- NAIST/MSBNK-NAIST-KNA00521.txt | 2 +- NAIST/MSBNK-NAIST-KNA00522.txt | 2 +- NAIST/MSBNK-NAIST-KNA00523.txt | 2 +- NAIST/MSBNK-NAIST-KNA00524.txt | 2 +- NAIST/MSBNK-NAIST-KNA00525.txt | 2 +- NAIST/MSBNK-NAIST-KNA00526.txt | 2 +- NAIST/MSBNK-NAIST-KNA00527.txt | 2 +- NAIST/MSBNK-NAIST-KNA00529.txt | 2 +- NAIST/MSBNK-NAIST-KNA00530.txt | 2 +- NAIST/MSBNK-NAIST-KNA00531.txt | 2 +- NAIST/MSBNK-NAIST-KNA00533.txt | 2 +- NAIST/MSBNK-NAIST-KNA00534.txt | 2 +- NAIST/MSBNK-NAIST-KNA00535.txt | 2 +- NAIST/MSBNK-NAIST-KNA00540.txt | 2 +- NAIST/MSBNK-NAIST-KNA00542.txt | 2 +- NAIST/MSBNK-NAIST-KNA00543.txt | 2 +- NAIST/MSBNK-NAIST-KNA00544.txt | 2 +- NAIST/MSBNK-NAIST-KNA00545.txt | 2 +- NAIST/MSBNK-NAIST-KNA00546.txt | 2 +- NAIST/MSBNK-NAIST-KNA00547.txt | 2 +- NAIST/MSBNK-NAIST-KNA00548.txt | 2 +- NAIST/MSBNK-NAIST-KNA00550.txt | 2 +- NAIST/MSBNK-NAIST-KNA00551.txt | 2 +- NAIST/MSBNK-NAIST-KNA00552.txt | 2 +- NAIST/MSBNK-NAIST-KNA00554.txt | 2 +- NAIST/MSBNK-NAIST-KNA00555.txt | 2 +- NAIST/MSBNK-NAIST-KNA00559.txt | 2 +- NAIST/MSBNK-NAIST-KNA00560.txt | 2 +- NAIST/MSBNK-NAIST-KNA00561.txt | 2 +- NAIST/MSBNK-NAIST-KNA00562.txt | 2 +- NAIST/MSBNK-NAIST-KNA00563.txt | 2 +- NAIST/MSBNK-NAIST-KNA00564.txt | 2 +- NAIST/MSBNK-NAIST-KNA00565.txt | 2 +- NAIST/MSBNK-NAIST-KNA00567.txt | 2 +- NAIST/MSBNK-NAIST-KNA00569.txt | 2 +- NAIST/MSBNK-NAIST-KNA00570.txt | 2 +- NAIST/MSBNK-NAIST-KNA00571.txt | 2 +- NAIST/MSBNK-NAIST-KNA00572.txt | 2 +- NAIST/MSBNK-NAIST-KNA00573.txt | 2 +- NAIST/MSBNK-NAIST-KNA00574.txt | 2 +- NAIST/MSBNK-NAIST-KNA00575.txt | 2 +- NAIST/MSBNK-NAIST-KNA00576.txt | 2 +- NAIST/MSBNK-NAIST-KNA00577.txt | 2 +- NAIST/MSBNK-NAIST-KNA00578.txt | 2 +- NAIST/MSBNK-NAIST-KNA00579.txt | 2 +- NAIST/MSBNK-NAIST-KNA00580.txt | 2 +- NAIST/MSBNK-NAIST-KNA00581.txt | 2 +- NAIST/MSBNK-NAIST-KNA00582.txt | 2 +- NAIST/MSBNK-NAIST-KNA00584.txt | 2 +- NAIST/MSBNK-NAIST-KNA00585.txt | 2 +- NAIST/MSBNK-NAIST-KNA00587.txt | 2 +- NAIST/MSBNK-NAIST-KNA00592.txt | 2 +- NAIST/MSBNK-NAIST-KNA00593.txt | 2 +- NAIST/MSBNK-NAIST-KNA00594.txt | 2 +- NAIST/MSBNK-NAIST-KNA00595.txt | 2 +- NAIST/MSBNK-NAIST-KNA00596.txt | 2 +- NAIST/MSBNK-NAIST-KNA00597.txt | 2 +- NAIST/MSBNK-NAIST-KNA00599.txt | 2 +- NAIST/MSBNK-NAIST-KNA00604.txt | 2 +- NAIST/MSBNK-NAIST-KNA00605.txt | 2 +- NAIST/MSBNK-NAIST-KNA00606.txt | 2 +- NAIST/MSBNK-NAIST-KNA00607.txt | 2 +- NAIST/MSBNK-NAIST-KNA00612.txt | 2 +- NAIST/MSBNK-NAIST-KNA00613.txt | 2 +- NAIST/MSBNK-NAIST-KNA00614.txt | 2 +- NAIST/MSBNK-NAIST-KNA00615.txt | 2 +- NAIST/MSBNK-NAIST-KNA00616.txt | 2 +- NAIST/MSBNK-NAIST-KNA00617.txt | 2 +- NAIST/MSBNK-NAIST-KNA00618.txt | 2 +- NAIST/MSBNK-NAIST-KNA00619.txt | 2 +- NAIST/MSBNK-NAIST-KNA00620.txt | 2 +- NAIST/MSBNK-NAIST-KNA00621.txt | 2 +- NAIST/MSBNK-NAIST-KNA00622.txt | 2 +- NAIST/MSBNK-NAIST-KNA00624.txt | 2 +- NAIST/MSBNK-NAIST-KNA00625.txt | 2 +- NAIST/MSBNK-NAIST-KNA00626.txt | 2 +- NAIST/MSBNK-NAIST-KNA00627.txt | 2 +- NAIST/MSBNK-NAIST-KNA00628.txt | 2 +- NAIST/MSBNK-NAIST-KNA00629.txt | 2 +- NAIST/MSBNK-NAIST-KNA00630.txt | 2 +- NAIST/MSBNK-NAIST-KNA00636.txt | 2 +- NAIST/MSBNK-NAIST-KNA00637.txt | 2 +- NAIST/MSBNK-NAIST-KNA00638.txt | 2 +- NAIST/MSBNK-NAIST-KNA00640.txt | 2 +- NAIST/MSBNK-NAIST-KNA00641.txt | 2 +- NAIST/MSBNK-NAIST-KNA00643.txt | 2 +- NAIST/MSBNK-NAIST-KNA00644.txt | 2 +- NAIST/MSBNK-NAIST-KNA00645.txt | 2 +- NAIST/MSBNK-NAIST-KNA00646.txt | 2 +- NAIST/MSBNK-NAIST-KNA00647.txt | 2 +- NAIST/MSBNK-NAIST-KNA00648.txt | 2 +- NAIST/MSBNK-NAIST-KNA00649.txt | 2 +- NAIST/MSBNK-NAIST-KNA00652.txt | 2 +- NAIST/MSBNK-NAIST-KNA00653.txt | 2 +- NAIST/MSBNK-NAIST-KNA00656.txt | 2 +- NAIST/MSBNK-NAIST-KNA00657.txt | 2 +- NAIST/MSBNK-NAIST-KNA00658.txt | 2 +- NAIST/MSBNK-NAIST-KNA00659.txt | 2 +- NAIST/MSBNK-NAIST-KNA00660.txt | 2 +- NAIST/MSBNK-NAIST-KNA00661.txt | 2 +- NAIST/MSBNK-NAIST-KNA00662.txt | 2 +- NAIST/MSBNK-NAIST-KNA00663.txt | 2 +- NAIST/MSBNK-NAIST-KNA00664.txt | 2 +- NAIST/MSBNK-NAIST-KNA00665.txt | 2 +- NAIST/MSBNK-NAIST-KNA00666.txt | 2 +- NAIST/MSBNK-NAIST-KNA00667.txt | 2 +- NAIST/MSBNK-NAIST-KNA00668.txt | 2 +- NAIST/MSBNK-NAIST-KNA00669.txt | 2 +- NAIST/MSBNK-NAIST-KNA00670.txt | 2 +- NAIST/MSBNK-NAIST-KNA00671.txt | 2 +- NAIST/MSBNK-NAIST-KNA00672.txt | 2 +- NAIST/MSBNK-NAIST-KNA00674.txt | 2 +- NAIST/MSBNK-NAIST-KNA00676.txt | 2 +- NAIST/MSBNK-NAIST-KNA00677.txt | 2 +- NAIST/MSBNK-NAIST-KNA00678.txt | 2 +- NAIST/MSBNK-NAIST-KNA00679.txt | 2 +- NAIST/MSBNK-NAIST-KNA00680.txt | 2 +- NAIST/MSBNK-NAIST-KNA00681.txt | 2 +- NAIST/MSBNK-NAIST-KNA00682.txt | 2 +- NAIST/MSBNK-NAIST-KNA00684.txt | 2 +- NAIST/MSBNK-NAIST-KNA00685.txt | 2 +- NAIST/MSBNK-NAIST-KNA00692.txt | 2 +- NAIST/MSBNK-NAIST-KNA00693.txt | 2 +- NAIST/MSBNK-NAIST-KNA00694.txt | 2 +- NAIST/MSBNK-NAIST-KNA00696.txt | 2 +- NAIST/MSBNK-NAIST-KNA00697.txt | 2 +- NAIST/MSBNK-NAIST-KNA00698.txt | 2 +- NAIST/MSBNK-NAIST-KNA00700.txt | 2 +- NAIST/MSBNK-NAIST-KNA00701.txt | 2 +- NAIST/MSBNK-NAIST-KNA00702.txt | 2 +- NAIST/MSBNK-NAIST-KNA00704.txt | 2 +- NAIST/MSBNK-NAIST-KNA00705.txt | 2 +- NAIST/MSBNK-NAIST-KNA00706.txt | 2 +- NAIST/MSBNK-NAIST-KNA00707.txt | 2 +- NAIST/MSBNK-NAIST-KNA00708.txt | 2 +- NAIST/MSBNK-NAIST-KNA00709.txt | 2 +- NAIST/MSBNK-NAIST-KNA00710.txt | 2 +- NAIST/MSBNK-NAIST-KNA00712.txt | 2 +- NAIST/MSBNK-NAIST-KNA00713.txt | 2 +- NAIST/MSBNK-NAIST-KNA00714.txt | 2 +- NAIST/MSBNK-NAIST-KNA00715.txt | 2 +- NAIST/MSBNK-NAIST-KNA00720.txt | 2 +- NAIST/MSBNK-NAIST-KNA00721.txt | 2 +- NAIST/MSBNK-NAIST-KNA00724.txt | 2 +- NAIST/MSBNK-NAIST-KNA00725.txt | 2 +- NAIST/MSBNK-NAIST-KNA00726.txt | 2 +- NAIST/MSBNK-NAIST-KNA00727.txt | 2 +- NAIST/MSBNK-NAIST-KNA00728.txt | 2 +- NAIST/MSBNK-NAIST-KNA00729.txt | 2 +- NAIST/MSBNK-NAIST-KNA00730.txt | 2 +- NAIST/MSBNK-NAIST-KNA00736.txt | 2 +- NAIST/MSBNK-NAIST-KNA00737.txt | 2 +- NAIST/MSBNK-NAIST-KNA00738.txt | 2 +- NAIST/MSBNK-NAIST-KNA00739.txt | 2 +- NAIST/MSBNK-NAIST-KNA00740.txt | 2 +- NAIST/MSBNK-NAIST-KNA00741.txt | 2 +- NAIST/MSBNK-NAIST-KNA00744.txt | 2 +- NAIST/MSBNK-NAIST-KNA00745.txt | 2 +- NAIST/MSBNK-NAIST-KNA00746.txt | 2 +- NAIST/MSBNK-NAIST-KNA00747.txt | 2 +- NAIST/MSBNK-NAIST-KNA00748.txt | 2 +- NAIST/MSBNK-NAIST-KNA00749.txt | 2 +- NAIST/MSBNK-NAIST-KNA00750.txt | 2 +- NAIST/MSBNK-NAIST-KNA00751.txt | 2 +- NAIST/MSBNK-NAIST-KNA00753.txt | 2 +- NAIST/MSBNK-NAIST-KNA00756.txt | 2 +- NAIST/MSBNK-NAIST-KNA00757.txt | 2 +- NAIST/MSBNK-NAIST-KNA00758.txt | 2 +- NAIST/MSBNK-NAIST-KNA00764.txt | 2 +- NAIST/MSBNK-NAIST-KNA00765.txt | 2 +- NAIST/MSBNK-NAIST-KNA00772.txt | 2 +- NAIST/MSBNK-NAIST-KNA00773.txt | 2 +- NAIST/MSBNK-NAIST-KNA00774.txt | 2 +- NAIST/MSBNK-NAIST-KNA00775.txt | 2 +- NAIST/MSBNK-NAIST-KNA00784.txt | 2 +- NAIST/MSBNK-NAIST-KNA00786.txt | 2 +- NAIST/MSBNK-NAIST-KNA00787.txt | 2 +- NAIST/MSBNK-NAIST-KNA00789.txt | 2 +- NAIST/MSBNK-NAIST-KNA00792.txt | 2 +- NAIST/MSBNK-NAIST-KNA00793.txt | 2 +- NAIST/MSBNK-NAIST-KNA00794.txt | 2 +- NAIST/MSBNK-NAIST-KNA00796.txt | 2 +- NAIST/MSBNK-NAIST-KNA00797.txt | 2 +- NAIST/MSBNK-NAIST-KNA00798.txt | 2 +- NAIST/MSBNK-NAIST-KNA00799.txt | 2 +- NAIST/MSBNK-NAIST-KNA00800.txt | 2 +- NAIST/MSBNK-NAIST-KNA00801.txt | 2 +- NAIST/MSBNK-NAIST-KNA00802.txt | 2 +- NAIST/MSBNK-NAIST-KNA00803.txt | 2 +- NAIST/MSBNK-NAIST-KNA00804.txt | 2 +- NAIST/MSBNK-NAIST-KNA00805.txt | 2 +- NAIST/MSBNK-NAIST-KNA00806.txt | 2 +- NAIST/MSBNK-NAIST-KNA00807.txt | 2 +- NAIST/MSBNK-NAIST-KNA00808.txt | 2 +- NAIST/MSBNK-NAIST-KNA00809.txt | 2 +- NAIST/MSBNK-NAIST-KNA00810.txt | 2 +- NAIST/MSBNK-NAIST-KNA00811.txt | 2 +- NAIST/MSBNK-NAIST-KNA00812.txt | 2 +- NAIST/MSBNK-NAIST-KNA00813.txt | 2 +- NAIST/MSBNK-NAIST-KNA00814.txt | 2 +- NAIST/MSBNK-NAIST-KNA00816.txt | 2 +- NAIST/MSBNK-NAIST-KNA00817.txt | 2 +- NAIST/MSBNK-NAIST-KNA00818.txt | 2 +- NAIST/MSBNK-NAIST-KNA00819.txt | 2 +- NAIST/MSBNK-NAIST-KNA00822.txt | 2 +- NAIST/MSBNK-NAIST-KNA00824.txt | 2 +- NAIST/MSBNK-NAIST-KNA00825.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00027.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00028.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00029.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00057.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00129.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00151.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00152.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00153.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00173.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00174.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00175.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00176.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00177.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00178.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00210.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00211.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00281.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00283.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00298.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00351.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00352.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00356.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00357.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00426.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00427.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00440.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00451.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00467.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00477.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00486.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00487.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00490.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF00492.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF01000.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF01001.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF01002.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF01003.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF01004.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF01005.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF01006.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF01007.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF01008.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF01010.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF01011.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF01012.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF01013.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF01014.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF01015.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF01016.txt | 2 +- Osaka_Univ/MSBNK-Osaka_Univ-OUF01017.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010003.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010004.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010005.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010006.txt | 6 +++--- RIKEN/MSBNK-RIKEN-PR010007.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010008.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010010.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010011.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010013.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010014.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010015.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010016.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010026.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010027.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010028.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010029.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010031.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010032.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010034.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010035.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010038.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010039.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010041.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010042.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010043.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010044.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010045.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010046.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010047.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010054.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010055.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010056.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010057.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010058.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010059.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010061.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010064.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010065.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010067.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010068.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010069.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010070.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010071.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010072.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010073.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010074.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010075.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010078.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010079.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010080.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010081.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010082.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010084.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010085.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010086.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010093.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010097.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010099.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010100.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010101.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010102.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010103.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010104.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010105.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010106.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010109.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010110.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010111.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010112.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010113.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010114.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010122.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010127.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010128.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010133.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010136.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010137.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010141.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010142.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010144.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010146.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010147.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010148.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010154.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010155.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010156.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010158.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010159.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010160.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010161.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010164.txt | 8 ++++---- RIKEN/MSBNK-RIKEN-PR010165.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010166.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010169.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010170.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010171.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010172.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010173.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010174.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010176.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010178.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010179.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010180.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010181.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010183.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010184.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010185.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010189.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010190.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010191.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010193.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010197.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010198.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010199.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010200.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010201.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010202.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010203.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010206.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010207.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010208.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010209.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010212.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010213.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010215.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010218.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010219.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010222.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010223.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010224.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010225.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010227.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010228.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010229.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010232.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010233.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010234.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010235.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010236.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010237.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010238.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010239.txt | 2 +- RIKEN/MSBNK-RIKEN-PR010240.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020082.txt | 2 +- RIKEN/MSBNK-RIKEN-PR030001.txt | 2 +- RIKEN/MSBNK-RIKEN-PR030002.txt | 2 +- RIKEN/MSBNK-RIKEN-PR030003.txt | 2 +- RIKEN/MSBNK-RIKEN-PR030004.txt | 2 +- RIKEN/MSBNK-RIKEN-PR030005.txt | 2 +- RIKEN/MSBNK-RIKEN-PR030006.txt | 2 +- RIKEN/MSBNK-RIKEN-PR030007.txt | 2 +- RIKEN/MSBNK-RIKEN-PR030008.txt | 2 +- RIKEN/MSBNK-RIKEN-PR030009.txt | 2 +- RIKEN/MSBNK-RIKEN-PR030010.txt | 2 +- RIKEN/MSBNK-RIKEN-PR030011.txt | 2 +- RIKEN/MSBNK-RIKEN-PR030012.txt | 2 +- RIKEN/MSBNK-RIKEN-PR030013.txt | 2 +- RIKEN/MSBNK-RIKEN-PR030015.txt | 2 +- RIKEN/MSBNK-RIKEN-PR030016.txt | 2 +- RIKEN/MSBNK-RIKEN-PR030017.txt | 2 +- RIKEN/MSBNK-RIKEN-PR030019.txt | 2 +- RIKEN/MSBNK-RIKEN-PR030020.txt | 2 +- RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002001.txt | 6 +++--- RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002002.txt | 6 +++--- RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002003.txt | 6 +++--- RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002004.txt | 6 +++--- RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT100200.txt | 6 +++--- Univ_Toyama/MSBNK-Univ_Toyama-TY000040.txt | 2 +- Univ_Toyama/MSBNK-Univ_Toyama-TY000041.txt | 2 +- Univ_Toyama/MSBNK-Univ_Toyama-TY000042.txt | 2 +- Univ_Toyama/MSBNK-Univ_Toyama-TY000048.txt | 2 +- Univ_Toyama/MSBNK-Univ_Toyama-TY000049.txt | 2 +- Univ_Toyama/MSBNK-Univ_Toyama-TY000050.txt | 2 +- 1630 files changed, 1648 insertions(+), 1647 deletions(-) diff --git a/BAFG/MSBNK-BAFG-CSL2311108225.txt b/BAFG/MSBNK-BAFG-CSL2311108225.txt index 0520d426faa..1b53fdc1799 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108225.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108225.txt @@ -10,10 +10,10 @@ CH$NAME: Phenylephrine CH$COMPOUND_CLASS: Pharmaceutical CH$FORMULA: C9H13NO2 CH$EXACT_MASS: 167.0946 -CH$SMILES: CNCC(O)C1=CC(O)=CC=C1 -CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3 -CH$LINK: CAS 1477-63-0 -CH$LINK: INCHIKEY SONNWYBIRXJNDC-UHFFFAOYSA-N +CH$SMILES: CNC[C@@H](C1=CC(=CC=C1)O)O +CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 +CH$LINK: CAS 59-42-7 +CH$LINK: INCHIKEY SONNWYBIRXJNDC-VIFPVBQESA-N AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Eawag/MSBNK-Eawag-EQ333901.txt b/Eawag/MSBNK-Eawag-EQ333901.txt index 2341f03aa5e..203338b1cde 100644 --- a/Eawag/MSBNK-Eawag-EQ333901.txt +++ b/Eawag/MSBNK-Eawag-EQ333901.txt @@ -13,7 +13,7 @@ CH$FORMULA: C9H13NO2 CH$EXACT_MASS: 167.09463 CH$SMILES: CNC[C@@H](C1=CC(=CC=C1)O)O CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 -CH$LINK: CAS 1416-03-1 +CH$LINK: CAS 59-42-7 CH$LINK: KEGG C07441 CH$LINK: PUBCHEM CID:6041 CH$LINK: INCHIKEY SONNWYBIRXJNDC-VIFPVBQESA-N diff --git a/Eawag/MSBNK-Eawag-EQ333902.txt b/Eawag/MSBNK-Eawag-EQ333902.txt index bf130cb59fa..2d7f1bfca25 100644 --- a/Eawag/MSBNK-Eawag-EQ333902.txt +++ b/Eawag/MSBNK-Eawag-EQ333902.txt @@ -13,7 +13,7 @@ CH$FORMULA: C9H13NO2 CH$EXACT_MASS: 167.09463 CH$SMILES: CNC[C@@H](C1=CC(=CC=C1)O)O CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 -CH$LINK: CAS 1416-03-1 +CH$LINK: CAS 59-42-7 CH$LINK: KEGG C07441 CH$LINK: PUBCHEM CID:6041 CH$LINK: INCHIKEY SONNWYBIRXJNDC-VIFPVBQESA-N diff --git a/Eawag/MSBNK-Eawag-EQ333903.txt b/Eawag/MSBNK-Eawag-EQ333903.txt index 09b529bcfed..0c7d8acadbc 100644 --- a/Eawag/MSBNK-Eawag-EQ333903.txt +++ b/Eawag/MSBNK-Eawag-EQ333903.txt @@ -13,7 +13,7 @@ CH$FORMULA: C9H13NO2 CH$EXACT_MASS: 167.09463 CH$SMILES: CNC[C@@H](C1=CC(=CC=C1)O)O CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 -CH$LINK: CAS 1416-03-1 +CH$LINK: CAS 59-42-7 CH$LINK: KEGG C07441 CH$LINK: PUBCHEM CID:6041 CH$LINK: INCHIKEY SONNWYBIRXJNDC-VIFPVBQESA-N diff --git a/Eawag/MSBNK-Eawag-EQ333904.txt b/Eawag/MSBNK-Eawag-EQ333904.txt index a986cbce282..f98570125dd 100644 --- a/Eawag/MSBNK-Eawag-EQ333904.txt +++ b/Eawag/MSBNK-Eawag-EQ333904.txt @@ -13,7 +13,7 @@ CH$FORMULA: C9H13NO2 CH$EXACT_MASS: 167.09463 CH$SMILES: CNC[C@@H](C1=CC(=CC=C1)O)O CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 -CH$LINK: CAS 1416-03-1 +CH$LINK: CAS 59-42-7 CH$LINK: KEGG C07441 CH$LINK: PUBCHEM CID:6041 CH$LINK: INCHIKEY SONNWYBIRXJNDC-VIFPVBQESA-N diff --git a/Eawag/MSBNK-Eawag-EQ333905.txt b/Eawag/MSBNK-Eawag-EQ333905.txt index 06d0747d84e..72b33a4ace4 100644 --- a/Eawag/MSBNK-Eawag-EQ333905.txt +++ b/Eawag/MSBNK-Eawag-EQ333905.txt @@ -13,7 +13,7 @@ CH$FORMULA: C9H13NO2 CH$EXACT_MASS: 167.09463 CH$SMILES: CNC[C@@H](C1=CC(=CC=C1)O)O CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 -CH$LINK: CAS 1416-03-1 +CH$LINK: CAS 59-42-7 CH$LINK: KEGG C07441 CH$LINK: PUBCHEM CID:6041 CH$LINK: INCHIKEY SONNWYBIRXJNDC-VIFPVBQESA-N diff --git a/Eawag/MSBNK-Eawag-EQ333906.txt b/Eawag/MSBNK-Eawag-EQ333906.txt index dbff1beccaf..5df5e0897d9 100644 --- a/Eawag/MSBNK-Eawag-EQ333906.txt +++ b/Eawag/MSBNK-Eawag-EQ333906.txt @@ -13,7 +13,7 @@ CH$FORMULA: C9H13NO2 CH$EXACT_MASS: 167.09463 CH$SMILES: CNC[C@@H](C1=CC(=CC=C1)O)O CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 -CH$LINK: CAS 1416-03-1 +CH$LINK: CAS 59-42-7 CH$LINK: KEGG C07441 CH$LINK: PUBCHEM CID:6041 CH$LINK: INCHIKEY SONNWYBIRXJNDC-VIFPVBQESA-N diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00001.txt b/Fiocruz/MSBNK-Fiocruz-FIO00001.txt index 91d60b50c5f..e1478bc75a0 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00001.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00001.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 483-04-5 CH$LINK: KEGG C09024 CH$LINK: KNAPSACK C00001678 CH$LINK: NIKKAJI J13.108C -CH$LINK: PUBCHEM 11216 +CH$LINK: PUBCHEM CID:441975 CH$LINK: INCHIKEY GRTOGORTSDXSFK-XJTZBENFSA-N CH$LINK: COMPTOX DTXSID60904151 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00002.txt b/Fiocruz/MSBNK-Fiocruz-FIO00002.txt index 0afd1fd03c8..7fbfde2f4f1 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00002.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00002.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 483-04-5 CH$LINK: KEGG C09024 CH$LINK: KNAPSACK C00001678 CH$LINK: NIKKAJI J13.108C -CH$LINK: PUBCHEM 11216 +CH$LINK: PUBCHEM CID:441975 CH$LINK: INCHIKEY GRTOGORTSDXSFK-XJTZBENFSA-N CH$LINK: COMPTOX DTXSID60904151 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00003.txt b/Fiocruz/MSBNK-Fiocruz-FIO00003.txt index 62e15f46341..2ae05e82dab 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00003.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00003.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 483-04-5 CH$LINK: KEGG C09024 CH$LINK: KNAPSACK C00001678 CH$LINK: NIKKAJI J13.108C -CH$LINK: PUBCHEM 11216 +CH$LINK: PUBCHEM CID:441975 CH$LINK: INCHIKEY GRTOGORTSDXSFK-XJTZBENFSA-N CH$LINK: COMPTOX DTXSID60904151 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00004.txt b/Fiocruz/MSBNK-Fiocruz-FIO00004.txt index 2a85b9e7c54..562daa0c1a3 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00004.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00004.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 483-04-5 CH$LINK: KEGG C09024 CH$LINK: KNAPSACK C00001678 CH$LINK: NIKKAJI J13.108C -CH$LINK: PUBCHEM 11216 +CH$LINK: PUBCHEM CID:441975 CH$LINK: INCHIKEY GRTOGORTSDXSFK-XJTZBENFSA-N CH$LINK: COMPTOX DTXSID60904151 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00005.txt b/Fiocruz/MSBNK-Fiocruz-FIO00005.txt index 2cb272cc1b0..a7f1d960c03 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00005.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00005.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 483-04-5 CH$LINK: KEGG C09024 CH$LINK: KNAPSACK C00001678 CH$LINK: NIKKAJI J13.108C -CH$LINK: PUBCHEM 11216 +CH$LINK: PUBCHEM CID:441975 CH$LINK: INCHIKEY GRTOGORTSDXSFK-XJTZBENFSA-N CH$LINK: COMPTOX DTXSID60904151 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00006.txt b/Fiocruz/MSBNK-Fiocruz-FIO00006.txt index dd02b77a83d..483caa425ce 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00006.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00006.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18388 CH$LINK: KEGG C01477 CH$LINK: KNAPSACK C00003817 CH$LINK: NIKKAJI J6.601J -CH$LINK: PUBCHEM 4649 +CH$LINK: PUBCHEM CID:5280443 CH$LINK: INCHIKEY KZNIFHPLKGYRTM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022391 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00007.txt b/Fiocruz/MSBNK-Fiocruz-FIO00007.txt index f41a61518ba..63fb40b97ac 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00007.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00007.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18388 CH$LINK: KEGG C01477 CH$LINK: KNAPSACK C00003817 CH$LINK: NIKKAJI J6.601J -CH$LINK: PUBCHEM 4649 +CH$LINK: PUBCHEM CID:5280443 CH$LINK: INCHIKEY KZNIFHPLKGYRTM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022391 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00008.txt b/Fiocruz/MSBNK-Fiocruz-FIO00008.txt index fa41045986c..843308379f7 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00008.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00008.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18388 CH$LINK: KEGG C01477 CH$LINK: KNAPSACK C00003817 CH$LINK: NIKKAJI J6.601J -CH$LINK: PUBCHEM 4649 +CH$LINK: PUBCHEM CID:5280443 CH$LINK: INCHIKEY KZNIFHPLKGYRTM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022391 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00009.txt b/Fiocruz/MSBNK-Fiocruz-FIO00009.txt index 81be66e325f..5fc7d1cb2b7 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00009.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00009.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18388 CH$LINK: KEGG C01477 CH$LINK: KNAPSACK C00003817 CH$LINK: NIKKAJI J6.601J -CH$LINK: PUBCHEM 4649 +CH$LINK: PUBCHEM CID:5280443 CH$LINK: INCHIKEY KZNIFHPLKGYRTM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022391 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00010.txt b/Fiocruz/MSBNK-Fiocruz-FIO00010.txt index 287e734d385..a314f243388 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00010.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00010.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18388 CH$LINK: KEGG C01477 CH$LINK: KNAPSACK C00003817 CH$LINK: NIKKAJI J6.601J -CH$LINK: PUBCHEM 4649 +CH$LINK: PUBCHEM CID:5280443 CH$LINK: INCHIKEY KZNIFHPLKGYRTM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022391 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00011.txt b/Fiocruz/MSBNK-Fiocruz-FIO00011.txt index f9bb9b82efb..4768bdebc21 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00011.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00011.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18388 CH$LINK: KEGG C01477 CH$LINK: KNAPSACK C00003817 CH$LINK: NIKKAJI J6.601J -CH$LINK: PUBCHEM 4649 +CH$LINK: PUBCHEM CID:5280443 CH$LINK: INCHIKEY KZNIFHPLKGYRTM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022391 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00012.txt b/Fiocruz/MSBNK-Fiocruz-FIO00012.txt index c76436c2209..54b640a0726 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00012.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00012.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18388 CH$LINK: KEGG C01477 CH$LINK: KNAPSACK C00003817 CH$LINK: NIKKAJI J6.601J -CH$LINK: PUBCHEM 4649 +CH$LINK: PUBCHEM CID:5280443 CH$LINK: INCHIKEY KZNIFHPLKGYRTM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022391 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00013.txt b/Fiocruz/MSBNK-Fiocruz-FIO00013.txt index 955418e3a80..abc2874493e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00013.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00013.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18388 CH$LINK: KEGG C01477 CH$LINK: KNAPSACK C00003817 CH$LINK: NIKKAJI J6.601J -CH$LINK: PUBCHEM 4649 +CH$LINK: PUBCHEM CID:5280443 CH$LINK: INCHIKEY KZNIFHPLKGYRTM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022391 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00014.txt b/Fiocruz/MSBNK-Fiocruz-FIO00014.txt index f55a676261f..1c89e455f54 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00014.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00014.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18388 CH$LINK: KEGG C01477 CH$LINK: KNAPSACK C00003817 CH$LINK: NIKKAJI J6.601J -CH$LINK: PUBCHEM 4649 +CH$LINK: PUBCHEM CID:5280443 CH$LINK: INCHIKEY KZNIFHPLKGYRTM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022391 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00015.txt b/Fiocruz/MSBNK-Fiocruz-FIO00015.txt index 424128ac196..3e9f930ed6d 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00015.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00015.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18388 CH$LINK: KEGG C01477 CH$LINK: KNAPSACK C00003817 CH$LINK: NIKKAJI J6.601J -CH$LINK: PUBCHEM 4649 +CH$LINK: PUBCHEM CID:5280443 CH$LINK: INCHIKEY KZNIFHPLKGYRTM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022391 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00016.txt b/Fiocruz/MSBNK-Fiocruz-FIO00016.txt index 39428415089..df3438ebe54 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00016.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00016.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15956 CH$LINK: KEGG C00120 CH$LINK: KNAPSACK C00000756 CH$LINK: NIKKAJI J94.599D -CH$LINK: PUBCHEM 3420 +CH$LINK: PUBCHEM CID:171548 CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N CH$LINK: COMPTOX DTXSID7022679 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00017.txt b/Fiocruz/MSBNK-Fiocruz-FIO00017.txt index 0c4d0796e41..636b0ff4b15 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00017.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00017.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15956 CH$LINK: KEGG C00120 CH$LINK: KNAPSACK C00000756 CH$LINK: NIKKAJI J94.599D -CH$LINK: PUBCHEM 3420 +CH$LINK: PUBCHEM CID:171548 CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N CH$LINK: COMPTOX DTXSID7022679 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00018.txt b/Fiocruz/MSBNK-Fiocruz-FIO00018.txt index 4a2df6a1d04..936fea36487 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00018.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00018.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15956 CH$LINK: KEGG C00120 CH$LINK: KNAPSACK C00000756 CH$LINK: NIKKAJI J94.599D -CH$LINK: PUBCHEM 3420 +CH$LINK: PUBCHEM CID:171548 CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N CH$LINK: COMPTOX DTXSID7022679 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00019.txt b/Fiocruz/MSBNK-Fiocruz-FIO00019.txt index db800b5f224..e0151e2bb67 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00019.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00019.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15956 CH$LINK: KEGG C00120 CH$LINK: KNAPSACK C00000756 CH$LINK: NIKKAJI J94.599D -CH$LINK: PUBCHEM 3420 +CH$LINK: PUBCHEM CID:171548 CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N CH$LINK: COMPTOX DTXSID7022679 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00020.txt b/Fiocruz/MSBNK-Fiocruz-FIO00020.txt index e0b3257686c..21474920d73 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00020.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00020.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15956 CH$LINK: KEGG C00120 CH$LINK: KNAPSACK C00000756 CH$LINK: NIKKAJI J94.599D -CH$LINK: PUBCHEM 3420 +CH$LINK: PUBCHEM CID:171548 CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N CH$LINK: COMPTOX DTXSID7022679 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00021.txt b/Fiocruz/MSBNK-Fiocruz-FIO00021.txt index e590a6871cc..421dbf14175 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00021.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00021.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15956 CH$LINK: KEGG C00120 CH$LINK: KNAPSACK C00000756 CH$LINK: NIKKAJI J94.599D -CH$LINK: PUBCHEM 3420 +CH$LINK: PUBCHEM CID:171548 CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N CH$LINK: COMPTOX DTXSID7022679 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00022.txt b/Fiocruz/MSBNK-Fiocruz-FIO00022.txt index 80a77ca2a1e..1252a910e15 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00022.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00022.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15956 CH$LINK: KEGG C00120 CH$LINK: KNAPSACK C00000756 CH$LINK: NIKKAJI J94.599D -CH$LINK: PUBCHEM 3420 +CH$LINK: PUBCHEM CID:171548 CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N CH$LINK: COMPTOX DTXSID7022679 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00023.txt b/Fiocruz/MSBNK-Fiocruz-FIO00023.txt index ef614844f5d..77252671a62 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00023.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00023.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 480-40-0 CH$LINK: KEGG C10028 CH$LINK: KNAPSACK C00003794 CH$LINK: NIKKAJI J1.544J -CH$LINK: PUBCHEM 12214 +CH$LINK: PUBCHEM CID:5281607 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1022396 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00024.txt b/Fiocruz/MSBNK-Fiocruz-FIO00024.txt index 3aaa73c4180..737550706c5 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00024.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00024.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 480-40-0 CH$LINK: KEGG C10028 CH$LINK: KNAPSACK C00003794 CH$LINK: NIKKAJI J1.544J -CH$LINK: PUBCHEM 12214 +CH$LINK: PUBCHEM CID:5281607 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1022396 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00025.txt b/Fiocruz/MSBNK-Fiocruz-FIO00025.txt index 8bf288a92b4..0e7a90b8897 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00025.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00025.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 480-40-0 CH$LINK: KEGG C10028 CH$LINK: KNAPSACK C00003794 CH$LINK: NIKKAJI J1.544J -CH$LINK: PUBCHEM 12214 +CH$LINK: PUBCHEM CID:5281607 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1022396 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00026.txt b/Fiocruz/MSBNK-Fiocruz-FIO00026.txt index d9246822565..1ebd3ae90a1 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00026.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00026.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 480-40-0 CH$LINK: KEGG C10028 CH$LINK: KNAPSACK C00003794 CH$LINK: NIKKAJI J1.544J -CH$LINK: PUBCHEM 12214 +CH$LINK: PUBCHEM CID:5281607 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1022396 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00027.txt b/Fiocruz/MSBNK-Fiocruz-FIO00027.txt index a7de6128298..53e6dc59f77 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00027.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00027.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 480-40-0 CH$LINK: KEGG C10028 CH$LINK: KNAPSACK C00003794 CH$LINK: NIKKAJI J1.544J -CH$LINK: PUBCHEM 12214 +CH$LINK: PUBCHEM CID:5281607 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1022396 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00028.txt b/Fiocruz/MSBNK-Fiocruz-FIO00028.txt index 8d03debc19b..044accc6672 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00028.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00028.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 480-40-0 CH$LINK: KEGG C10028 CH$LINK: KNAPSACK C00003794 CH$LINK: NIKKAJI J1.544J -CH$LINK: PUBCHEM 12214 +CH$LINK: PUBCHEM CID:5281607 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1022396 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00029.txt b/Fiocruz/MSBNK-Fiocruz-FIO00029.txt index 19cc10d030b..7191fd7bf41 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00029.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00029.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 480-40-0 CH$LINK: KEGG C10028 CH$LINK: KNAPSACK C00003794 CH$LINK: NIKKAJI J1.544J -CH$LINK: PUBCHEM 12214 +CH$LINK: PUBCHEM CID:5281607 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1022396 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00030.txt b/Fiocruz/MSBNK-Fiocruz-FIO00030.txt index fb2a3e47219..42f9c9eea37 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00030.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00030.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 480-40-0 CH$LINK: KEGG C10028 CH$LINK: KNAPSACK C00003794 CH$LINK: NIKKAJI J1.544J -CH$LINK: PUBCHEM 12214 +CH$LINK: PUBCHEM CID:5281607 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1022396 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00031.txt b/Fiocruz/MSBNK-Fiocruz-FIO00031.txt index 52061fecbad..0542674290b 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00031.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00031.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 480-40-0 CH$LINK: KEGG C10028 CH$LINK: KNAPSACK C00003794 CH$LINK: NIKKAJI J1.544J -CH$LINK: PUBCHEM 12214 +CH$LINK: PUBCHEM CID:5281607 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1022396 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00032.txt b/Fiocruz/MSBNK-Fiocruz-FIO00032.txt index dd53de6a540..a4646ba884c 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00032.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00032.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 480-40-0 CH$LINK: KEGG C10028 CH$LINK: KNAPSACK C00003794 CH$LINK: NIKKAJI J1.544J -CH$LINK: PUBCHEM 12214 +CH$LINK: PUBCHEM CID:5281607 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1022396 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00033.txt b/Fiocruz/MSBNK-Fiocruz-FIO00033.txt index e95d99a925d..5b6437c0db6 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00033.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00033.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28794 CH$LINK: KEGG C05851 CH$LINK: KNAPSACK C00002460 CH$LINK: NIKKAJI J3.218B -CH$LINK: PUBCHEM 8144 +CH$LINK: PUBCHEM CID:323 CH$LINK: INCHIKEY ZYGHJZDHTFUPRJ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7020348 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00034.txt b/Fiocruz/MSBNK-Fiocruz-FIO00034.txt index cd3bdf9d238..286a5e5aaac 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00034.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00034.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28794 CH$LINK: KEGG C05851 CH$LINK: KNAPSACK C00002460 CH$LINK: NIKKAJI J3.218B -CH$LINK: PUBCHEM 8144 +CH$LINK: PUBCHEM CID:323 CH$LINK: INCHIKEY ZYGHJZDHTFUPRJ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7020348 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00035.txt b/Fiocruz/MSBNK-Fiocruz-FIO00035.txt index ba15fa9b4fb..6f7e99bed8c 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00035.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00035.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28794 CH$LINK: KEGG C05851 CH$LINK: KNAPSACK C00002460 CH$LINK: NIKKAJI J3.218B -CH$LINK: PUBCHEM 8144 +CH$LINK: PUBCHEM CID:323 CH$LINK: INCHIKEY ZYGHJZDHTFUPRJ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7020348 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00036.txt b/Fiocruz/MSBNK-Fiocruz-FIO00036.txt index 439c2f96ca2..ebea49932ee 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00036.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00036.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28794 CH$LINK: KEGG C05851 CH$LINK: KNAPSACK C00002460 CH$LINK: NIKKAJI J3.218B -CH$LINK: PUBCHEM 8144 +CH$LINK: PUBCHEM CID:323 CH$LINK: INCHIKEY ZYGHJZDHTFUPRJ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7020348 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00037.txt b/Fiocruz/MSBNK-Fiocruz-FIO00037.txt index ef738a8244f..7262af51738 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00037.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00037.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28794 CH$LINK: KEGG C05851 CH$LINK: KNAPSACK C00002460 CH$LINK: NIKKAJI J3.218B -CH$LINK: PUBCHEM 8144 +CH$LINK: PUBCHEM CID:323 CH$LINK: INCHIKEY ZYGHJZDHTFUPRJ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7020348 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00057.txt b/Fiocruz/MSBNK-Fiocruz-FIO00057.txt index e42ef33f097..d0e348a84eb 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00057.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00057.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42223 CH$LINK: KEGG C10343 CH$LINK: KNAPSACK C00000555 CH$LINK: NIKKAJI J6.587K -CH$LINK: PUBCHEM 12529 +CH$LINK: PUBCHEM CID:3220 CH$LINK: INCHIKEY RHMXXJGYXNZAPX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5025231 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00058.txt b/Fiocruz/MSBNK-Fiocruz-FIO00058.txt index fe4077f285e..6c175428c4f 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00058.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00058.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42223 CH$LINK: KEGG C10343 CH$LINK: KNAPSACK C00000555 CH$LINK: NIKKAJI J6.587K -CH$LINK: PUBCHEM 12529 +CH$LINK: PUBCHEM CID:3220 CH$LINK: INCHIKEY RHMXXJGYXNZAPX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5025231 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00059.txt b/Fiocruz/MSBNK-Fiocruz-FIO00059.txt index 62ecda7e82d..230324a34dc 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00059.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00059.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42223 CH$LINK: KEGG C10343 CH$LINK: KNAPSACK C00000555 CH$LINK: NIKKAJI J6.587K -CH$LINK: PUBCHEM 12529 +CH$LINK: PUBCHEM CID:3220 CH$LINK: INCHIKEY RHMXXJGYXNZAPX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5025231 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00060.txt b/Fiocruz/MSBNK-Fiocruz-FIO00060.txt index 911d7f30d56..b553d6de16a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00060.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00060.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42223 CH$LINK: KEGG C10343 CH$LINK: KNAPSACK C00000555 CH$LINK: NIKKAJI J6.587K -CH$LINK: PUBCHEM 12529 +CH$LINK: PUBCHEM CID:3220 CH$LINK: INCHIKEY RHMXXJGYXNZAPX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5025231 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00061.txt b/Fiocruz/MSBNK-Fiocruz-FIO00061.txt index ecbd32fe364..2d585ef86f2 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00061.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00061.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42223 CH$LINK: KEGG C10343 CH$LINK: KNAPSACK C00000555 CH$LINK: NIKKAJI J6.587K -CH$LINK: PUBCHEM 12529 +CH$LINK: PUBCHEM CID:3220 CH$LINK: INCHIKEY RHMXXJGYXNZAPX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5025231 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00062.txt b/Fiocruz/MSBNK-Fiocruz-FIO00062.txt index d1dee75b3ad..d1f416e70da 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00062.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00062.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42223 CH$LINK: KEGG C10343 CH$LINK: KNAPSACK C00000555 CH$LINK: NIKKAJI J6.587K -CH$LINK: PUBCHEM 12529 +CH$LINK: PUBCHEM CID:3220 CH$LINK: INCHIKEY RHMXXJGYXNZAPX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5025231 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00063.txt b/Fiocruz/MSBNK-Fiocruz-FIO00063.txt index 2feefd6f952..18e77789b00 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00063.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00063.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42223 CH$LINK: KEGG C10343 CH$LINK: KNAPSACK C00000555 CH$LINK: NIKKAJI J6.587K -CH$LINK: PUBCHEM 12529 +CH$LINK: PUBCHEM CID:3220 CH$LINK: INCHIKEY RHMXXJGYXNZAPX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5025231 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00064.txt b/Fiocruz/MSBNK-Fiocruz-FIO00064.txt index c596da06a46..7ba9d3eef2e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00064.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00064.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42223 CH$LINK: KEGG C10343 CH$LINK: KNAPSACK C00000555 CH$LINK: NIKKAJI J6.587K -CH$LINK: PUBCHEM 12529 +CH$LINK: PUBCHEM CID:3220 CH$LINK: INCHIKEY RHMXXJGYXNZAPX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5025231 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00065.txt b/Fiocruz/MSBNK-Fiocruz-FIO00065.txt index 2b2bea214c6..f77fc5130a4 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00065.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00065.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42223 CH$LINK: KEGG C10343 CH$LINK: KNAPSACK C00000555 CH$LINK: NIKKAJI J6.587K -CH$LINK: PUBCHEM 12529 +CH$LINK: PUBCHEM CID:3220 CH$LINK: INCHIKEY RHMXXJGYXNZAPX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5025231 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00066.txt b/Fiocruz/MSBNK-Fiocruz-FIO00066.txt index 488f2aab05a..69aa0b94193 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00066.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00066.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42223 CH$LINK: KEGG C10343 CH$LINK: KNAPSACK C00000555 CH$LINK: NIKKAJI J6.587K -CH$LINK: PUBCHEM 12529 +CH$LINK: PUBCHEM CID:3220 CH$LINK: INCHIKEY RHMXXJGYXNZAPX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5025231 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00077.txt b/Fiocruz/MSBNK-Fiocruz-FIO00077.txt index f8af5890647..7aafeb2d887 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00077.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00077.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:490095 CH$LINK: KEGG C09263 CH$LINK: KNAPSACK C00002471 CH$LINK: NIKKAJI J5.493C -CH$LINK: PUBCHEM 11454 +CH$LINK: PUBCHEM CID:5281416 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3075383 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00078.txt b/Fiocruz/MSBNK-Fiocruz-FIO00078.txt index c3f220ed20f..7cc38eec668 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00078.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00078.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:490095 CH$LINK: KEGG C09263 CH$LINK: KNAPSACK C00002471 CH$LINK: NIKKAJI J5.493C -CH$LINK: PUBCHEM 11454 +CH$LINK: PUBCHEM CID:5281416 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3075383 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00079.txt b/Fiocruz/MSBNK-Fiocruz-FIO00079.txt index 627be11ff50..545c07aeaa2 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00079.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00079.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:490095 CH$LINK: KEGG C09263 CH$LINK: KNAPSACK C00002471 CH$LINK: NIKKAJI J5.493C -CH$LINK: PUBCHEM 11454 +CH$LINK: PUBCHEM CID:5281416 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3075383 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00080.txt b/Fiocruz/MSBNK-Fiocruz-FIO00080.txt index 6a301c78a8a..24aaca1f108 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00080.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00080.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:490095 CH$LINK: KEGG C09263 CH$LINK: KNAPSACK C00002471 CH$LINK: NIKKAJI J5.493C -CH$LINK: PUBCHEM 11454 +CH$LINK: PUBCHEM CID:5281416 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3075383 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00081.txt b/Fiocruz/MSBNK-Fiocruz-FIO00081.txt index c2bd11651c3..5d764d5c4e2 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00081.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00081.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:490095 CH$LINK: KEGG C09263 CH$LINK: KNAPSACK C00002471 CH$LINK: NIKKAJI J5.493C -CH$LINK: PUBCHEM 11454 +CH$LINK: PUBCHEM CID:5281416 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3075383 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00082.txt b/Fiocruz/MSBNK-Fiocruz-FIO00082.txt index ed5f171f53b..6b43267934b 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00082.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00082.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:490095 CH$LINK: KEGG C09263 CH$LINK: KNAPSACK C00002471 CH$LINK: NIKKAJI J5.493C -CH$LINK: PUBCHEM 11454 +CH$LINK: PUBCHEM CID:5281416 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3075383 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00083.txt b/Fiocruz/MSBNK-Fiocruz-FIO00083.txt index d20951528ff..c8d8afeec5f 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00083.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00083.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:490095 CH$LINK: KEGG C09263 CH$LINK: KNAPSACK C00002471 CH$LINK: NIKKAJI J5.493C -CH$LINK: PUBCHEM 11454 +CH$LINK: PUBCHEM CID:5281416 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3075383 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00084.txt b/Fiocruz/MSBNK-Fiocruz-FIO00084.txt index f0f50c9d2ce..6734ae798b9 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00084.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00084.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:490095 CH$LINK: KEGG C09263 CH$LINK: KNAPSACK C00002471 CH$LINK: NIKKAJI J5.493C -CH$LINK: PUBCHEM 11454 +CH$LINK: PUBCHEM CID:5281416 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3075383 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00085.txt b/Fiocruz/MSBNK-Fiocruz-FIO00085.txt index 1749350dc56..f43f4a5b546 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00085.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00085.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42567 CH$LINK: KEGG C10041 CH$LINK: KNAPSACK C00004579 CH$LINK: NIKKAJI J1.584I -CH$LINK: PUBCHEM 12227 +CH$LINK: PUBCHEM CID:5281614 CH$LINK: INCHIKEY XHEFDIBZLJXQHF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4022317 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00086.txt b/Fiocruz/MSBNK-Fiocruz-FIO00086.txt index 22f0bceed0e..df0185918d8 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00086.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00086.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42567 CH$LINK: KEGG C10041 CH$LINK: KNAPSACK C00004579 CH$LINK: NIKKAJI J1.584I -CH$LINK: PUBCHEM 12227 +CH$LINK: PUBCHEM CID:5281614 CH$LINK: INCHIKEY XHEFDIBZLJXQHF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4022317 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00087.txt b/Fiocruz/MSBNK-Fiocruz-FIO00087.txt index e37901ee2b5..928e0215955 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00087.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00087.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42567 CH$LINK: KEGG C10041 CH$LINK: KNAPSACK C00004579 CH$LINK: NIKKAJI J1.584I -CH$LINK: PUBCHEM 12227 +CH$LINK: PUBCHEM CID:5281614 CH$LINK: INCHIKEY XHEFDIBZLJXQHF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4022317 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00088.txt b/Fiocruz/MSBNK-Fiocruz-FIO00088.txt index 59eed5dbbc6..5827608fe4e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00088.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00088.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42567 CH$LINK: KEGG C10041 CH$LINK: KNAPSACK C00004579 CH$LINK: NIKKAJI J1.584I -CH$LINK: PUBCHEM 12227 +CH$LINK: PUBCHEM CID:5281614 CH$LINK: INCHIKEY XHEFDIBZLJXQHF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4022317 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00089.txt b/Fiocruz/MSBNK-Fiocruz-FIO00089.txt index a45b6e6ce6d..1b84a16a101 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00089.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00089.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42567 CH$LINK: KEGG C10041 CH$LINK: KNAPSACK C00004579 CH$LINK: NIKKAJI J1.584I -CH$LINK: PUBCHEM 12227 +CH$LINK: PUBCHEM CID:5281614 CH$LINK: INCHIKEY XHEFDIBZLJXQHF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4022317 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00090.txt b/Fiocruz/MSBNK-Fiocruz-FIO00090.txt index 6adaa5077db..83f1a43543b 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00090.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00090.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42567 CH$LINK: KEGG C10041 CH$LINK: KNAPSACK C00004579 CH$LINK: NIKKAJI J1.584I -CH$LINK: PUBCHEM 12227 +CH$LINK: PUBCHEM CID:5281614 CH$LINK: INCHIKEY XHEFDIBZLJXQHF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4022317 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00091.txt b/Fiocruz/MSBNK-Fiocruz-FIO00091.txt index 32e2f88a60c..db15fa0838d 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00091.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00091.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42567 CH$LINK: KEGG C10041 CH$LINK: KNAPSACK C00004579 CH$LINK: NIKKAJI J1.584I -CH$LINK: PUBCHEM 12227 +CH$LINK: PUBCHEM CID:5281614 CH$LINK: INCHIKEY XHEFDIBZLJXQHF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4022317 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00092.txt b/Fiocruz/MSBNK-Fiocruz-FIO00092.txt index 7c92b03e5b5..5e60021195f 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00092.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00092.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42567 CH$LINK: KEGG C10041 CH$LINK: KNAPSACK C00004579 CH$LINK: NIKKAJI J1.584I -CH$LINK: PUBCHEM 12227 +CH$LINK: PUBCHEM CID:5281614 CH$LINK: INCHIKEY XHEFDIBZLJXQHF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4022317 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00093.txt b/Fiocruz/MSBNK-Fiocruz-FIO00093.txt index 86aa9c1c075..aa46e73a52f 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00093.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00093.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42567 CH$LINK: KEGG C10041 CH$LINK: KNAPSACK C00004579 CH$LINK: NIKKAJI J1.584I -CH$LINK: PUBCHEM 12227 +CH$LINK: PUBCHEM CID:5281614 CH$LINK: INCHIKEY XHEFDIBZLJXQHF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4022317 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00094.txt b/Fiocruz/MSBNK-Fiocruz-FIO00094.txt index 763f5940dc0..ce7c61c2d43 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00094.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00094.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:42567 CH$LINK: KEGG C10041 CH$LINK: KNAPSACK C00004579 CH$LINK: NIKKAJI J1.584I -CH$LINK: PUBCHEM 12227 +CH$LINK: PUBCHEM CID:5281614 CH$LINK: INCHIKEY XHEFDIBZLJXQHF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4022317 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00095.txt b/Fiocruz/MSBNK-Fiocruz-FIO00095.txt index f984e2af6fb..941a7bd8b11 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00095.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00095.txt @@ -13,7 +13,7 @@ CH$SMILES: O[C@@H]([C@H](O)1)[C@H](O[C@@H](O[C@@H]([C@H](O[C@H](C(C)(C)8)CC[C@@] CH$IUPAC: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 CH$LINK: CAS 41753-43-9 CH$LINK: CHEMSPIDER 8073937 -CH$LINK: PUBCHEM 432524 +CH$LINK: PUBCHEM CID:432524 CH$LINK: INCHIKEY GZYPWOGIYAIIPV-JBDTYSNRSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00096.txt b/Fiocruz/MSBNK-Fiocruz-FIO00096.txt index 9660a69443b..e0858db558a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00096.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00096.txt @@ -13,7 +13,7 @@ CH$SMILES: O[C@@H]([C@H](O)1)[C@H](O[C@@H](O[C@@H]([C@H](O[C@H](C(C)(C)8)CC[C@@] CH$IUPAC: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 CH$LINK: CAS 41753-43-9 CH$LINK: CHEMSPIDER 8073937 -CH$LINK: PUBCHEM 432524 +CH$LINK: PUBCHEM CID:432524 CH$LINK: INCHIKEY GZYPWOGIYAIIPV-JBDTYSNRSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00097.txt b/Fiocruz/MSBNK-Fiocruz-FIO00097.txt index e7de357f503..84da124da3d 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00097.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00097.txt @@ -13,7 +13,7 @@ CH$SMILES: O[C@@H]([C@H](O)1)[C@H](O[C@@H](O[C@@H]([C@H](O[C@H](C(C)(C)8)CC[C@@] CH$IUPAC: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 CH$LINK: CAS 41753-43-9 CH$LINK: CHEMSPIDER 8073937 -CH$LINK: PUBCHEM 432524 +CH$LINK: PUBCHEM CID:432524 CH$LINK: INCHIKEY GZYPWOGIYAIIPV-JBDTYSNRSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00098.txt b/Fiocruz/MSBNK-Fiocruz-FIO00098.txt index e2044981761..fa1e7212687 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00098.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00098.txt @@ -13,7 +13,7 @@ CH$SMILES: O[C@@H]([C@H](O)1)[C@H](O[C@@H](O[C@@H]([C@H](O[C@H](C(C)(C)8)CC[C@@] CH$IUPAC: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 CH$LINK: CAS 41753-43-9 CH$LINK: CHEMSPIDER 8073937 -CH$LINK: PUBCHEM 432524 +CH$LINK: PUBCHEM CID:432524 CH$LINK: INCHIKEY GZYPWOGIYAIIPV-JBDTYSNRSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00099.txt b/Fiocruz/MSBNK-Fiocruz-FIO00099.txt index 2f9a8088c71..14c86f05d1f 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00099.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00099.txt @@ -13,7 +13,7 @@ CH$SMILES: O[C@@H]([C@H](O)1)[C@H](O[C@@H](O[C@@H]([C@H](O[C@H](C(C)(C)8)CC[C@@] CH$IUPAC: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 CH$LINK: CAS 41753-43-9 CH$LINK: CHEMSPIDER 8073937 -CH$LINK: PUBCHEM 432524 +CH$LINK: PUBCHEM CID:432524 CH$LINK: INCHIKEY GZYPWOGIYAIIPV-JBDTYSNRSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00110.txt b/Fiocruz/MSBNK-Fiocruz-FIO00110.txt index e14c3ad20f1..8b4b270191e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00110.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00110.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:5623 CH$LINK: KEGG C09209 CH$LINK: KNAPSACK C00001736 CH$LINK: NIKKAJI J1.550D -CH$LINK: PUBCHEM 11400 +CH$LINK: PUBCHEM CID:5281404 CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80197568 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00111.txt b/Fiocruz/MSBNK-Fiocruz-FIO00111.txt index e87d14388c1..15e0ed1e594 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00111.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00111.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:5623 CH$LINK: KEGG C09209 CH$LINK: KNAPSACK C00001736 CH$LINK: NIKKAJI J1.550D -CH$LINK: PUBCHEM 11400 +CH$LINK: PUBCHEM CID:5281404 CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80197568 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00112.txt b/Fiocruz/MSBNK-Fiocruz-FIO00112.txt index 9c6f5224a82..20297d10fd3 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00112.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00112.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:5623 CH$LINK: KEGG C09209 CH$LINK: KNAPSACK C00001736 CH$LINK: NIKKAJI J1.550D -CH$LINK: PUBCHEM 11400 +CH$LINK: PUBCHEM CID:5281404 CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80197568 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00113.txt b/Fiocruz/MSBNK-Fiocruz-FIO00113.txt index a493b1e46b5..4bdec1fe371 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00113.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00113.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:5623 CH$LINK: KEGG C09209 CH$LINK: KNAPSACK C00001736 CH$LINK: NIKKAJI J1.550D -CH$LINK: PUBCHEM 11400 +CH$LINK: PUBCHEM CID:5281404 CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80197568 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00114.txt b/Fiocruz/MSBNK-Fiocruz-FIO00114.txt index 32feddea29f..5bfcef681b6 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00114.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00114.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:5623 CH$LINK: KEGG C09209 CH$LINK: KNAPSACK C00001736 CH$LINK: NIKKAJI J1.550D -CH$LINK: PUBCHEM 11400 +CH$LINK: PUBCHEM CID:5281404 CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80197568 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00115.txt b/Fiocruz/MSBNK-Fiocruz-FIO00115.txt index fee60824ef4..6c73231d88c 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00115.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00115.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:5623 CH$LINK: KEGG C09209 CH$LINK: KNAPSACK C00001736 CH$LINK: NIKKAJI J1.550D -CH$LINK: PUBCHEM 11400 +CH$LINK: PUBCHEM CID:5281404 CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80197568 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00116.txt b/Fiocruz/MSBNK-Fiocruz-FIO00116.txt index 5c0980df61e..7d775a444c4 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00116.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00116.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:5623 CH$LINK: KEGG C09209 CH$LINK: KNAPSACK C00001736 CH$LINK: NIKKAJI J1.550D -CH$LINK: PUBCHEM 11400 +CH$LINK: PUBCHEM CID:5281404 CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80197568 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00117.txt b/Fiocruz/MSBNK-Fiocruz-FIO00117.txt index da8dc1bf57a..9762f15a9f0 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00117.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00117.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:5623 CH$LINK: KEGG C09209 CH$LINK: KNAPSACK C00001736 CH$LINK: NIKKAJI J1.550D -CH$LINK: PUBCHEM 11400 +CH$LINK: PUBCHEM CID:5281404 CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80197568 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00118.txt b/Fiocruz/MSBNK-Fiocruz-FIO00118.txt index 897b8ade94a..4d9cc1c8c33 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00118.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00118.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:5623 CH$LINK: KEGG C09209 CH$LINK: KNAPSACK C00001736 CH$LINK: NIKKAJI J1.550D -CH$LINK: PUBCHEM 11400 +CH$LINK: PUBCHEM CID:5281404 CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80197568 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00119.txt b/Fiocruz/MSBNK-Fiocruz-FIO00119.txt index 856b434805e..a83168e488e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00119.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00119.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:5623 CH$LINK: KEGG C09209 CH$LINK: KNAPSACK C00001736 CH$LINK: NIKKAJI J1.550D -CH$LINK: PUBCHEM 11400 +CH$LINK: PUBCHEM CID:5281404 CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80197568 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00120.txt b/Fiocruz/MSBNK-Fiocruz-FIO00120.txt index 5b15ae6aec9..7168cb5bc83 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00120.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00120.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28121 CH$LINK: KEGG C06538 CH$LINK: KNAPSACK C00001737 CH$LINK: NIKKAJI J11.378F -CH$LINK: PUBCHEM 8768 +CH$LINK: PUBCHEM CID:5280953 CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID30196066 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00121.txt b/Fiocruz/MSBNK-Fiocruz-FIO00121.txt index 76720673ad9..1ba2d23a821 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00121.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00121.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28121 CH$LINK: KEGG C06538 CH$LINK: KNAPSACK C00001737 CH$LINK: NIKKAJI J11.378F -CH$LINK: PUBCHEM 8768 +CH$LINK: PUBCHEM CID:5280953 CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID30196066 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00122.txt b/Fiocruz/MSBNK-Fiocruz-FIO00122.txt index e296ae63a65..c0f334c3805 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00122.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00122.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28121 CH$LINK: KEGG C06538 CH$LINK: KNAPSACK C00001737 CH$LINK: NIKKAJI J11.378F -CH$LINK: PUBCHEM 8768 +CH$LINK: PUBCHEM CID:5280953 CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID30196066 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00123.txt b/Fiocruz/MSBNK-Fiocruz-FIO00123.txt index c8978a1ff7e..a5718c2b686 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00123.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00123.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28121 CH$LINK: KEGG C06538 CH$LINK: KNAPSACK C00001737 CH$LINK: NIKKAJI J11.378F -CH$LINK: PUBCHEM 8768 +CH$LINK: PUBCHEM CID:5280953 CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID30196066 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00124.txt b/Fiocruz/MSBNK-Fiocruz-FIO00124.txt index 6c13cf60a2c..f08d55843ba 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00124.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00124.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28121 CH$LINK: KEGG C06538 CH$LINK: KNAPSACK C00001737 CH$LINK: NIKKAJI J11.378F -CH$LINK: PUBCHEM 8768 +CH$LINK: PUBCHEM CID:5280953 CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID30196066 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00125.txt b/Fiocruz/MSBNK-Fiocruz-FIO00125.txt index 8450db1f390..808a04ded8c 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00125.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00125.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28121 CH$LINK: KEGG C06538 CH$LINK: KNAPSACK C00001737 CH$LINK: NIKKAJI J11.378F -CH$LINK: PUBCHEM 8768 +CH$LINK: PUBCHEM CID:5280953 CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID30196066 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00126.txt b/Fiocruz/MSBNK-Fiocruz-FIO00126.txt index 12e329069ca..8a8612e2277 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00126.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00126.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28121 CH$LINK: KEGG C06538 CH$LINK: KNAPSACK C00001737 CH$LINK: NIKKAJI J11.378F -CH$LINK: PUBCHEM 8768 +CH$LINK: PUBCHEM CID:5280953 CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID30196066 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00127.txt b/Fiocruz/MSBNK-Fiocruz-FIO00127.txt index 0574bf0d5d4..35400154d44 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00127.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00127.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28121 CH$LINK: KEGG C06538 CH$LINK: KNAPSACK C00001737 CH$LINK: NIKKAJI J11.378F -CH$LINK: PUBCHEM 8768 +CH$LINK: PUBCHEM CID:5280953 CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID30196066 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00128.txt b/Fiocruz/MSBNK-Fiocruz-FIO00128.txt index 4409ec5679a..32fd8efb202 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00128.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00128.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28121 CH$LINK: KEGG C06538 CH$LINK: KNAPSACK C00001737 CH$LINK: NIKKAJI J11.378F -CH$LINK: PUBCHEM 8768 +CH$LINK: PUBCHEM CID:5280953 CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID30196066 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00129.txt b/Fiocruz/MSBNK-Fiocruz-FIO00129.txt index c3ac4c54bbe..17b0e73e282 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00129.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00129.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28121 CH$LINK: KEGG C06538 CH$LINK: KNAPSACK C00001737 CH$LINK: NIKKAJI J11.378F -CH$LINK: PUBCHEM 8768 +CH$LINK: PUBCHEM CID:5280953 CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID30196066 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00130.txt b/Fiocruz/MSBNK-Fiocruz-FIO00130.txt index c3c39be0894..c8e2ec8d061 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00130.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00130.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28230 CH$LINK: KEGG C01709 CH$LINK: KNAPSACK C00000968 CH$LINK: NIKKAJI J9.235E -CH$LINK: PUBCHEM 4847 +CH$LINK: PUBCHEM CID:72281 CH$LINK: INCHIKEY AIONOLUJZLIMTK-AWEZNQCLSA-N CH$LINK: COMPTOX DTXSID4022319 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00131.txt b/Fiocruz/MSBNK-Fiocruz-FIO00131.txt index ed68e7fcaa8..4514c9e0ef9 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00131.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00131.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28230 CH$LINK: KEGG C01709 CH$LINK: KNAPSACK C00000968 CH$LINK: NIKKAJI J9.235E -CH$LINK: PUBCHEM 4847 +CH$LINK: PUBCHEM CID:72281 CH$LINK: INCHIKEY AIONOLUJZLIMTK-AWEZNQCLSA-N CH$LINK: COMPTOX DTXSID4022319 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00132.txt b/Fiocruz/MSBNK-Fiocruz-FIO00132.txt index fc146a7aff3..8bb7683140c 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00132.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00132.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28230 CH$LINK: KEGG C01709 CH$LINK: KNAPSACK C00000968 CH$LINK: NIKKAJI J9.235E -CH$LINK: PUBCHEM 4847 +CH$LINK: PUBCHEM CID:72281 CH$LINK: INCHIKEY AIONOLUJZLIMTK-AWEZNQCLSA-N CH$LINK: COMPTOX DTXSID4022319 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00133.txt b/Fiocruz/MSBNK-Fiocruz-FIO00133.txt index 51c5874f040..453819d615b 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00133.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00133.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28230 CH$LINK: KEGG C01709 CH$LINK: KNAPSACK C00000968 CH$LINK: NIKKAJI J9.235E -CH$LINK: PUBCHEM 4847 +CH$LINK: PUBCHEM CID:72281 CH$LINK: INCHIKEY AIONOLUJZLIMTK-AWEZNQCLSA-N CH$LINK: COMPTOX DTXSID4022319 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00134.txt b/Fiocruz/MSBNK-Fiocruz-FIO00134.txt index 0d68a04dddc..127daa02128 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00134.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00134.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28230 CH$LINK: KEGG C01709 CH$LINK: KNAPSACK C00000968 CH$LINK: NIKKAJI J9.235E -CH$LINK: PUBCHEM 4847 +CH$LINK: PUBCHEM CID:72281 CH$LINK: INCHIKEY AIONOLUJZLIMTK-AWEZNQCLSA-N CH$LINK: COMPTOX DTXSID4022319 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00135.txt b/Fiocruz/MSBNK-Fiocruz-FIO00135.txt index 7a459766210..85c03420331 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00135.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00135.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28230 CH$LINK: KEGG C01709 CH$LINK: KNAPSACK C00000968 CH$LINK: NIKKAJI J9.235E -CH$LINK: PUBCHEM 4847 +CH$LINK: PUBCHEM CID:72281 CH$LINK: INCHIKEY AIONOLUJZLIMTK-AWEZNQCLSA-N CH$LINK: COMPTOX DTXSID4022319 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00136.txt b/Fiocruz/MSBNK-Fiocruz-FIO00136.txt index 82728633182..94a64003884 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00136.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00136.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28230 CH$LINK: KEGG C01709 CH$LINK: KNAPSACK C00000968 CH$LINK: NIKKAJI J9.235E -CH$LINK: PUBCHEM 4847 +CH$LINK: PUBCHEM CID:72281 CH$LINK: INCHIKEY AIONOLUJZLIMTK-AWEZNQCLSA-N CH$LINK: COMPTOX DTXSID4022319 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00137.txt b/Fiocruz/MSBNK-Fiocruz-FIO00137.txt index a82c5874da1..ddcab9f1c9f 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00137.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00137.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28230 CH$LINK: KEGG C01709 CH$LINK: KNAPSACK C00000968 CH$LINK: NIKKAJI J9.235E -CH$LINK: PUBCHEM 4847 +CH$LINK: PUBCHEM CID:72281 CH$LINK: INCHIKEY AIONOLUJZLIMTK-AWEZNQCLSA-N CH$LINK: COMPTOX DTXSID4022319 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00138.txt b/Fiocruz/MSBNK-Fiocruz-FIO00138.txt index eae94fd71e4..3703e58401d 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00138.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00138.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28230 CH$LINK: KEGG C01709 CH$LINK: KNAPSACK C00000968 CH$LINK: NIKKAJI J9.235E -CH$LINK: PUBCHEM 4847 +CH$LINK: PUBCHEM CID:72281 CH$LINK: INCHIKEY AIONOLUJZLIMTK-AWEZNQCLSA-N CH$LINK: COMPTOX DTXSID4022319 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00139.txt b/Fiocruz/MSBNK-Fiocruz-FIO00139.txt index 0276f2a3989..cedef52b817 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00139.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00139.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28230 CH$LINK: KEGG C01709 CH$LINK: KNAPSACK C00000968 CH$LINK: NIKKAJI J9.235E -CH$LINK: PUBCHEM 4847 +CH$LINK: PUBCHEM CID:72281 CH$LINK: INCHIKEY AIONOLUJZLIMTK-AWEZNQCLSA-N CH$LINK: COMPTOX DTXSID4022319 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00140.txt b/Fiocruz/MSBNK-Fiocruz-FIO00140.txt index 797c318a278..043c850914d 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00140.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00140.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 6665-86-7 CH$LINK: KEGG C11264 CH$LINK: KNAPSACK C00020218 CH$LINK: NIKKAJI J46.306J -CH$LINK: PUBCHEM 13441 +CH$LINK: PUBCHEM CID:5281894 CH$LINK: INCHIKEY MQGPSCMMNJKMHQ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3022328 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00141.txt b/Fiocruz/MSBNK-Fiocruz-FIO00141.txt index df6524c5933..0db0f8db908 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00141.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00141.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 6665-86-7 CH$LINK: KEGG C11264 CH$LINK: KNAPSACK C00020218 CH$LINK: NIKKAJI J46.306J -CH$LINK: PUBCHEM 13441 +CH$LINK: PUBCHEM CID:5281894 CH$LINK: INCHIKEY MQGPSCMMNJKMHQ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3022328 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00142.txt b/Fiocruz/MSBNK-Fiocruz-FIO00142.txt index 0bd72e44398..3f90917ac52 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00142.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00142.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 6665-86-7 CH$LINK: KEGG C11264 CH$LINK: KNAPSACK C00020218 CH$LINK: NIKKAJI J46.306J -CH$LINK: PUBCHEM 13441 +CH$LINK: PUBCHEM CID:5281894 CH$LINK: INCHIKEY MQGPSCMMNJKMHQ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3022328 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00143.txt b/Fiocruz/MSBNK-Fiocruz-FIO00143.txt index 27cab6c9195..902a1214872 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00143.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00143.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 6665-86-7 CH$LINK: KEGG C11264 CH$LINK: KNAPSACK C00020218 CH$LINK: NIKKAJI J46.306J -CH$LINK: PUBCHEM 13441 +CH$LINK: PUBCHEM CID:5281894 CH$LINK: INCHIKEY MQGPSCMMNJKMHQ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3022328 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00144.txt b/Fiocruz/MSBNK-Fiocruz-FIO00144.txt index f1875f04951..455143b55cb 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00144.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00144.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 6665-86-7 CH$LINK: KEGG C11264 CH$LINK: KNAPSACK C00020218 CH$LINK: NIKKAJI J46.306J -CH$LINK: PUBCHEM 13441 +CH$LINK: PUBCHEM CID:5281894 CH$LINK: INCHIKEY MQGPSCMMNJKMHQ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3022328 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00145.txt b/Fiocruz/MSBNK-Fiocruz-FIO00145.txt index 06f0203d91f..97499c05357 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00145.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00145.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 6665-86-7 CH$LINK: KEGG C11264 CH$LINK: KNAPSACK C00020218 CH$LINK: NIKKAJI J46.306J -CH$LINK: PUBCHEM 13441 +CH$LINK: PUBCHEM CID:5281894 CH$LINK: INCHIKEY MQGPSCMMNJKMHQ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3022328 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00146.txt b/Fiocruz/MSBNK-Fiocruz-FIO00146.txt index b3a4a142f8d..4ad58a2a5eb 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00146.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00146.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 6665-86-7 CH$LINK: KEGG C11264 CH$LINK: KNAPSACK C00020218 CH$LINK: NIKKAJI J46.306J -CH$LINK: PUBCHEM 13441 +CH$LINK: PUBCHEM CID:5281894 CH$LINK: INCHIKEY MQGPSCMMNJKMHQ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3022328 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00147.txt b/Fiocruz/MSBNK-Fiocruz-FIO00147.txt index 853d9b5cc21..6385b0f6648 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00147.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00147.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 6665-86-7 CH$LINK: KEGG C11264 CH$LINK: KNAPSACK C00020218 CH$LINK: NIKKAJI J46.306J -CH$LINK: PUBCHEM 13441 +CH$LINK: PUBCHEM CID:5281894 CH$LINK: INCHIKEY MQGPSCMMNJKMHQ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3022328 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00148.txt b/Fiocruz/MSBNK-Fiocruz-FIO00148.txt index 2022377a4d1..fa32f03a0b7 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00148.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00148.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 6665-86-7 CH$LINK: KEGG C11264 CH$LINK: KNAPSACK C00020218 CH$LINK: NIKKAJI J46.306J -CH$LINK: PUBCHEM 13441 +CH$LINK: PUBCHEM CID:5281894 CH$LINK: INCHIKEY MQGPSCMMNJKMHQ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3022328 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00149.txt b/Fiocruz/MSBNK-Fiocruz-FIO00149.txt index 375e99ca0a3..705ac3d197d 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00149.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00149.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 6665-86-7 CH$LINK: KEGG C11264 CH$LINK: KNAPSACK C00020218 CH$LINK: NIKKAJI J46.306J -CH$LINK: PUBCHEM 13441 +CH$LINK: PUBCHEM CID:5281894 CH$LINK: INCHIKEY MQGPSCMMNJKMHQ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3022328 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00150.txt b/Fiocruz/MSBNK-Fiocruz-FIO00150.txt index 2564c3699fb..5b185d73d56 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00150.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00150.txt @@ -13,7 +13,7 @@ CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O) CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 CH$LINK: CAS 482-36-0 CH$LINK: CHEMSPIDER 4444962 -CH$LINK: PUBCHEM 5378597 +CH$LINK: PUBCHEM CID:5378597 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-DTGCRPNFSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00151.txt b/Fiocruz/MSBNK-Fiocruz-FIO00151.txt index 8ecd9a797dc..ea87736bf51 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00151.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00151.txt @@ -13,7 +13,7 @@ CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O) CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 CH$LINK: CAS 482-36-0 CH$LINK: CHEMSPIDER 4444962 -CH$LINK: PUBCHEM 5378597 +CH$LINK: PUBCHEM CID:5378597 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-DTGCRPNFSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00152.txt b/Fiocruz/MSBNK-Fiocruz-FIO00152.txt index d23aa0bc849..0b571cc396e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00152.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00152.txt @@ -13,7 +13,7 @@ CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O) CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 CH$LINK: CAS 482-36-0 CH$LINK: CHEMSPIDER 4444962 -CH$LINK: PUBCHEM 5378597 +CH$LINK: PUBCHEM CID:5378597 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-DTGCRPNFSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00153.txt b/Fiocruz/MSBNK-Fiocruz-FIO00153.txt index 0e72559d82e..e7e5d4f705e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00153.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00153.txt @@ -13,7 +13,7 @@ CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O) CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 CH$LINK: CAS 482-36-0 CH$LINK: CHEMSPIDER 4444962 -CH$LINK: PUBCHEM 5378597 +CH$LINK: PUBCHEM CID:5378597 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-DTGCRPNFSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00154.txt b/Fiocruz/MSBNK-Fiocruz-FIO00154.txt index e42a3bc76dc..f118531a0a4 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00154.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00154.txt @@ -13,7 +13,7 @@ CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O) CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 CH$LINK: CAS 482-36-0 CH$LINK: CHEMSPIDER 4444962 -CH$LINK: PUBCHEM 5378597 +CH$LINK: PUBCHEM CID:5378597 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-DTGCRPNFSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00155.txt b/Fiocruz/MSBNK-Fiocruz-FIO00155.txt index f94b8ac4bad..96b4b7d29fa 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00155.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00155.txt @@ -13,7 +13,7 @@ CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O) CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 CH$LINK: CAS 482-36-0 CH$LINK: CHEMSPIDER 4444962 -CH$LINK: PUBCHEM 5378597 +CH$LINK: PUBCHEM CID:5378597 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-DTGCRPNFSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00156.txt b/Fiocruz/MSBNK-Fiocruz-FIO00156.txt index bab31f484d3..0d81dfdc740 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00156.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00156.txt @@ -13,7 +13,7 @@ CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O) CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 CH$LINK: CAS 482-36-0 CH$LINK: CHEMSPIDER 4444962 -CH$LINK: PUBCHEM 5378597 +CH$LINK: PUBCHEM CID:5378597 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-DTGCRPNFSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00157.txt b/Fiocruz/MSBNK-Fiocruz-FIO00157.txt index a3d60eaa15b..765fc9cea58 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00157.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00157.txt @@ -13,7 +13,7 @@ CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O) CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 CH$LINK: CAS 482-36-0 CH$LINK: CHEMSPIDER 4444962 -CH$LINK: PUBCHEM 5378597 +CH$LINK: PUBCHEM CID:5378597 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-DTGCRPNFSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00158.txt b/Fiocruz/MSBNK-Fiocruz-FIO00158.txt index 4ad22f4b64d..b7878d5c193 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00158.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00158.txt @@ -13,7 +13,7 @@ CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O) CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 CH$LINK: CAS 482-36-0 CH$LINK: CHEMSPIDER 4444962 -CH$LINK: PUBCHEM 5378597 +CH$LINK: PUBCHEM CID:5378597 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-DTGCRPNFSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00159.txt b/Fiocruz/MSBNK-Fiocruz-FIO00159.txt index 33a14f1a8a2..8da7a8dc83d 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00159.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00159.txt @@ -13,7 +13,7 @@ CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O) CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 CH$LINK: CAS 482-36-0 CH$LINK: CHEMSPIDER 4444962 -CH$LINK: PUBCHEM 5378597 +CH$LINK: PUBCHEM CID:5378597 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-DTGCRPNFSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00160.txt b/Fiocruz/MSBNK-Fiocruz-FIO00160.txt index 60a36e68aac..51020e23363 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00160.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00160.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28299 CH$LINK: KEGG C05623 CH$LINK: KNAPSACK C00005373 CH$LINK: NIKKAJI J11.252F -CH$LINK: PUBCHEM 7940 +CH$LINK: PUBCHEM CID:5280804 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-QSOFNFLRSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00161.txt b/Fiocruz/MSBNK-Fiocruz-FIO00161.txt index 5fa093f980c..398f1162cec 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00161.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00161.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28299 CH$LINK: KEGG C05623 CH$LINK: KNAPSACK C00005373 CH$LINK: NIKKAJI J11.252F -CH$LINK: PUBCHEM 7940 +CH$LINK: PUBCHEM CID:5280804 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-QSOFNFLRSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00162.txt b/Fiocruz/MSBNK-Fiocruz-FIO00162.txt index 49c23874726..41f3b7a205f 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00162.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00162.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28299 CH$LINK: KEGG C05623 CH$LINK: KNAPSACK C00005373 CH$LINK: NIKKAJI J11.252F -CH$LINK: PUBCHEM 7940 +CH$LINK: PUBCHEM CID:5280804 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-QSOFNFLRSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00163.txt b/Fiocruz/MSBNK-Fiocruz-FIO00163.txt index 6b06c528a8d..43e748d232e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00163.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00163.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28299 CH$LINK: KEGG C05623 CH$LINK: KNAPSACK C00005373 CH$LINK: NIKKAJI J11.252F -CH$LINK: PUBCHEM 7940 +CH$LINK: PUBCHEM CID:5280804 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-QSOFNFLRSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00164.txt b/Fiocruz/MSBNK-Fiocruz-FIO00164.txt index b2c85f0b0c0..3218e85e937 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00164.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00164.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28299 CH$LINK: KEGG C05623 CH$LINK: KNAPSACK C00005373 CH$LINK: NIKKAJI J11.252F -CH$LINK: PUBCHEM 7940 +CH$LINK: PUBCHEM CID:5280804 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-QSOFNFLRSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00165.txt b/Fiocruz/MSBNK-Fiocruz-FIO00165.txt index 5972f95d4cb..418fca9b8f0 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00165.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00165.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28299 CH$LINK: KEGG C05623 CH$LINK: KNAPSACK C00005373 CH$LINK: NIKKAJI J11.252F -CH$LINK: PUBCHEM 7940 +CH$LINK: PUBCHEM CID:5280804 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-QSOFNFLRSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00166.txt b/Fiocruz/MSBNK-Fiocruz-FIO00166.txt index 0c93f1d7fe8..54f41196fc3 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00166.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00166.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28299 CH$LINK: KEGG C05623 CH$LINK: KNAPSACK C00005373 CH$LINK: NIKKAJI J11.252F -CH$LINK: PUBCHEM 7940 +CH$LINK: PUBCHEM CID:5280804 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-QSOFNFLRSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00167.txt b/Fiocruz/MSBNK-Fiocruz-FIO00167.txt index 6c912f5eef3..903095d2e8b 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00167.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00167.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28299 CH$LINK: KEGG C05623 CH$LINK: KNAPSACK C00005373 CH$LINK: NIKKAJI J11.252F -CH$LINK: PUBCHEM 7940 +CH$LINK: PUBCHEM CID:5280804 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-QSOFNFLRSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00168.txt b/Fiocruz/MSBNK-Fiocruz-FIO00168.txt index 81cef1ab2b6..8498216b259 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00168.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00168.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28299 CH$LINK: KEGG C05623 CH$LINK: KNAPSACK C00005373 CH$LINK: NIKKAJI J11.252F -CH$LINK: PUBCHEM 7940 +CH$LINK: PUBCHEM CID:5280804 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-QSOFNFLRSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00169.txt b/Fiocruz/MSBNK-Fiocruz-FIO00169.txt index 1f479f1f0ab..19621bdefe7 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00169.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00169.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28299 CH$LINK: KEGG C05623 CH$LINK: KNAPSACK C00005373 CH$LINK: NIKKAJI J11.252F -CH$LINK: PUBCHEM 7940 +CH$LINK: PUBCHEM CID:5280804 CH$LINK: INCHIKEY OVSQVDMCBVZWGM-QSOFNFLRSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00185.txt b/Fiocruz/MSBNK-Fiocruz-FIO00185.txt index d67735dd05a..90d9daf1fe0 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00185.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00185.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18152 CH$LINK: KEGG C10107 CH$LINK: KNAPSACK C00001071 CH$LINK: NIKKAJI J1.585G -CH$LINK: PUBCHEM 12293 +CH$LINK: PUBCHEM CID:5281672 CH$LINK: INCHIKEY IKMDFBPHZNJCSN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8022400 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00186.txt b/Fiocruz/MSBNK-Fiocruz-FIO00186.txt index 1455d947f4d..ee35c8e0788 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00186.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00186.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18152 CH$LINK: KEGG C10107 CH$LINK: KNAPSACK C00001071 CH$LINK: NIKKAJI J1.585G -CH$LINK: PUBCHEM 12293 +CH$LINK: PUBCHEM CID:5281672 CH$LINK: INCHIKEY IKMDFBPHZNJCSN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8022400 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00187.txt b/Fiocruz/MSBNK-Fiocruz-FIO00187.txt index 316facecffe..c8bb0722865 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00187.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00187.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18152 CH$LINK: KEGG C10107 CH$LINK: KNAPSACK C00001071 CH$LINK: NIKKAJI J1.585G -CH$LINK: PUBCHEM 12293 +CH$LINK: PUBCHEM CID:5281672 CH$LINK: INCHIKEY IKMDFBPHZNJCSN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8022400 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00188.txt b/Fiocruz/MSBNK-Fiocruz-FIO00188.txt index d4d96033e76..23fc0240429 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00188.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00188.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18152 CH$LINK: KEGG C10107 CH$LINK: KNAPSACK C00001071 CH$LINK: NIKKAJI J1.585G -CH$LINK: PUBCHEM 12293 +CH$LINK: PUBCHEM CID:5281672 CH$LINK: INCHIKEY IKMDFBPHZNJCSN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8022400 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00189.txt b/Fiocruz/MSBNK-Fiocruz-FIO00189.txt index b66cad1f9a9..681644a2684 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00189.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00189.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18152 CH$LINK: KEGG C10107 CH$LINK: KNAPSACK C00001071 CH$LINK: NIKKAJI J1.585G -CH$LINK: PUBCHEM 12293 +CH$LINK: PUBCHEM CID:5281672 CH$LINK: INCHIKEY IKMDFBPHZNJCSN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8022400 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00190.txt b/Fiocruz/MSBNK-Fiocruz-FIO00190.txt index 109c4947ed4..99b8acfcc6b 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00190.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00190.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18152 CH$LINK: KEGG C10107 CH$LINK: KNAPSACK C00001071 CH$LINK: NIKKAJI J1.585G -CH$LINK: PUBCHEM 12293 +CH$LINK: PUBCHEM CID:5281672 CH$LINK: INCHIKEY IKMDFBPHZNJCSN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8022400 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00191.txt b/Fiocruz/MSBNK-Fiocruz-FIO00191.txt index f63dddbe357..41a604d5a48 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00191.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00191.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18152 CH$LINK: KEGG C10107 CH$LINK: KNAPSACK C00001071 CH$LINK: NIKKAJI J1.585G -CH$LINK: PUBCHEM 12293 +CH$LINK: PUBCHEM CID:5281672 CH$LINK: INCHIKEY IKMDFBPHZNJCSN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8022400 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00192.txt b/Fiocruz/MSBNK-Fiocruz-FIO00192.txt index f547e2f51be..ca28282959c 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00192.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00192.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18152 CH$LINK: KEGG C10107 CH$LINK: KNAPSACK C00001071 CH$LINK: NIKKAJI J1.585G -CH$LINK: PUBCHEM 12293 +CH$LINK: PUBCHEM CID:5281672 CH$LINK: INCHIKEY IKMDFBPHZNJCSN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8022400 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00193.txt b/Fiocruz/MSBNK-Fiocruz-FIO00193.txt index 0fb3af11591..ee1009fc119 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00193.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00193.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18152 CH$LINK: KEGG C10107 CH$LINK: KNAPSACK C00001071 CH$LINK: NIKKAJI J1.585G -CH$LINK: PUBCHEM 12293 +CH$LINK: PUBCHEM CID:5281672 CH$LINK: INCHIKEY IKMDFBPHZNJCSN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8022400 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00194.txt b/Fiocruz/MSBNK-Fiocruz-FIO00194.txt index 9dd5f8cac4f..612caf4cbc9 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00194.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00194.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18152 CH$LINK: KEGG C10107 CH$LINK: KNAPSACK C00001071 CH$LINK: NIKKAJI J1.585G -CH$LINK: PUBCHEM 12293 +CH$LINK: PUBCHEM CID:5281672 CH$LINK: INCHIKEY IKMDFBPHZNJCSN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8022400 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00195.txt b/Fiocruz/MSBNK-Fiocruz-FIO00195.txt index fcdca8c7df1..114291af2e0 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00195.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00195.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 17912-87-7 CH$LINK: KEGG C10108 CH$LINK: KNAPSACK C00005730 CH$LINK: NIKKAJI J986E -CH$LINK: PUBCHEM 12294 +CH$LINK: PUBCHEM CID:5281673 CH$LINK: INCHIKEY DCYOADKBABEMIQ-OWMUPTOHSA-N CH$LINK: COMPTOX DTXSID40170771 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00196.txt b/Fiocruz/MSBNK-Fiocruz-FIO00196.txt index 1c61308bc04..f2a9123af6a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00196.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00196.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 17912-87-7 CH$LINK: KEGG C10108 CH$LINK: KNAPSACK C00005730 CH$LINK: NIKKAJI J986E -CH$LINK: PUBCHEM 12294 +CH$LINK: PUBCHEM CID:5281673 CH$LINK: INCHIKEY DCYOADKBABEMIQ-OWMUPTOHSA-N CH$LINK: COMPTOX DTXSID40170771 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00197.txt b/Fiocruz/MSBNK-Fiocruz-FIO00197.txt index 22fa117d485..e60b3600475 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00197.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00197.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 17912-87-7 CH$LINK: KEGG C10108 CH$LINK: KNAPSACK C00005730 CH$LINK: NIKKAJI J986E -CH$LINK: PUBCHEM 12294 +CH$LINK: PUBCHEM CID:5281673 CH$LINK: INCHIKEY DCYOADKBABEMIQ-OWMUPTOHSA-N CH$LINK: COMPTOX DTXSID40170771 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00198.txt b/Fiocruz/MSBNK-Fiocruz-FIO00198.txt index 31baef68ec3..3326c850d36 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00198.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00198.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 17912-87-7 CH$LINK: KEGG C10108 CH$LINK: KNAPSACK C00005730 CH$LINK: NIKKAJI J986E -CH$LINK: PUBCHEM 12294 +CH$LINK: PUBCHEM CID:5281673 CH$LINK: INCHIKEY DCYOADKBABEMIQ-OWMUPTOHSA-N CH$LINK: COMPTOX DTXSID40170771 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00199.txt b/Fiocruz/MSBNK-Fiocruz-FIO00199.txt index 3a4b8b1bb99..e900d7ea64c 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00199.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00199.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 17912-87-7 CH$LINK: KEGG C10108 CH$LINK: KNAPSACK C00005730 CH$LINK: NIKKAJI J986E -CH$LINK: PUBCHEM 12294 +CH$LINK: PUBCHEM CID:5281673 CH$LINK: INCHIKEY DCYOADKBABEMIQ-OWMUPTOHSA-N CH$LINK: COMPTOX DTXSID40170771 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00200.txt b/Fiocruz/MSBNK-Fiocruz-FIO00200.txt index d0937f126b6..3b913099f16 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00200.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00200.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 17912-87-7 CH$LINK: KEGG C10108 CH$LINK: KNAPSACK C00005730 CH$LINK: NIKKAJI J986E -CH$LINK: PUBCHEM 12294 +CH$LINK: PUBCHEM CID:5281673 CH$LINK: INCHIKEY DCYOADKBABEMIQ-OWMUPTOHSA-N CH$LINK: COMPTOX DTXSID40170771 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00201.txt b/Fiocruz/MSBNK-Fiocruz-FIO00201.txt index cecd299d4b0..447fe77b681 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00201.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00201.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 17912-87-7 CH$LINK: KEGG C10108 CH$LINK: KNAPSACK C00005730 CH$LINK: NIKKAJI J986E -CH$LINK: PUBCHEM 12294 +CH$LINK: PUBCHEM CID:5281673 CH$LINK: INCHIKEY DCYOADKBABEMIQ-OWMUPTOHSA-N CH$LINK: COMPTOX DTXSID40170771 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00202.txt b/Fiocruz/MSBNK-Fiocruz-FIO00202.txt index c0477efdd65..0ffd1388f02 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00202.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00202.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 17912-87-7 CH$LINK: KEGG C10108 CH$LINK: KNAPSACK C00005730 CH$LINK: NIKKAJI J986E -CH$LINK: PUBCHEM 12294 +CH$LINK: PUBCHEM CID:5281673 CH$LINK: INCHIKEY DCYOADKBABEMIQ-OWMUPTOHSA-N CH$LINK: COMPTOX DTXSID40170771 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00203.txt b/Fiocruz/MSBNK-Fiocruz-FIO00203.txt index d3f54c47eb4..ee37ef7fd57 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00203.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00203.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 17912-87-7 CH$LINK: KEGG C10108 CH$LINK: KNAPSACK C00005730 CH$LINK: NIKKAJI J986E -CH$LINK: PUBCHEM 12294 +CH$LINK: PUBCHEM CID:5281673 CH$LINK: INCHIKEY DCYOADKBABEMIQ-OWMUPTOHSA-N CH$LINK: COMPTOX DTXSID40170771 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00204.txt b/Fiocruz/MSBNK-Fiocruz-FIO00204.txt index a83acf08961..ffa046add64 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00204.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00204.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 17912-87-7 CH$LINK: KEGG C10108 CH$LINK: KNAPSACK C00005730 CH$LINK: NIKKAJI J986E -CH$LINK: PUBCHEM 12294 +CH$LINK: PUBCHEM CID:5281673 CH$LINK: INCHIKEY DCYOADKBABEMIQ-OWMUPTOHSA-N CH$LINK: COMPTOX DTXSID40170771 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00215.txt b/Fiocruz/MSBNK-Fiocruz-FIO00215.txt index 54a4328a44e..4004534efae 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00215.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00215.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:7522 CH$LINK: KEGG C08876 CH$LINK: KNAPSACK C00003632 CH$LINK: NIKKAJI J12.074J -CH$LINK: PUBCHEM 11069 +CH$LINK: PUBCHEM CID:441867 CH$LINK: INCHIKEY VPUNMTHWNSJUOG-BAOINKAISA-N CH$LINK: COMPTOX DTXSID40881390 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00216.txt b/Fiocruz/MSBNK-Fiocruz-FIO00216.txt index be37525024e..997c1aaee9d 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00216.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00216.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:7522 CH$LINK: KEGG C08876 CH$LINK: KNAPSACK C00003632 CH$LINK: NIKKAJI J12.074J -CH$LINK: PUBCHEM 11069 +CH$LINK: PUBCHEM CID:441867 CH$LINK: INCHIKEY VPUNMTHWNSJUOG-BAOINKAISA-N CH$LINK: COMPTOX DTXSID40881390 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00217.txt b/Fiocruz/MSBNK-Fiocruz-FIO00217.txt index 5fc1de5e32d..b7331f8adc8 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00217.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00217.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:7522 CH$LINK: KEGG C08876 CH$LINK: KNAPSACK C00003632 CH$LINK: NIKKAJI J12.074J -CH$LINK: PUBCHEM 11069 +CH$LINK: PUBCHEM CID:441867 CH$LINK: INCHIKEY VPUNMTHWNSJUOG-BAOINKAISA-N CH$LINK: COMPTOX DTXSID40881390 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00218.txt b/Fiocruz/MSBNK-Fiocruz-FIO00218.txt index 88cec914c71..71a24b34958 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00218.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00218.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:7522 CH$LINK: KEGG C08876 CH$LINK: KNAPSACK C00003632 CH$LINK: NIKKAJI J12.074J -CH$LINK: PUBCHEM 11069 +CH$LINK: PUBCHEM CID:441867 CH$LINK: INCHIKEY VPUNMTHWNSJUOG-BAOINKAISA-N CH$LINK: COMPTOX DTXSID40881390 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00219.txt b/Fiocruz/MSBNK-Fiocruz-FIO00219.txt index c89c85672de..675f2d98f33 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00219.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00219.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:7522 CH$LINK: KEGG C08876 CH$LINK: KNAPSACK C00003632 CH$LINK: NIKKAJI J12.074J -CH$LINK: PUBCHEM 11069 +CH$LINK: PUBCHEM CID:441867 CH$LINK: INCHIKEY VPUNMTHWNSJUOG-BAOINKAISA-N CH$LINK: COMPTOX DTXSID40881390 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00220.txt b/Fiocruz/MSBNK-Fiocruz-FIO00220.txt index 8f877452a39..f34f78c9797 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00220.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00220.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:31227 CH$LINK: KEGG C12627 CH$LINK: KNAPSACK C00004157 CH$LINK: NIKKAJI J13.923H -CH$LINK: PUBCHEM 583017 +CH$LINK: PUBCHEM CID:5282150 CH$LINK: INCHIKEY RPMNUQRUHXIGHK-PYXJVEIZSA-N CH$LINK: COMPTOX DTXSID10938284 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00221.txt b/Fiocruz/MSBNK-Fiocruz-FIO00221.txt index c94f972a37e..2453a90d657 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00221.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00221.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:31227 CH$LINK: KEGG C12627 CH$LINK: KNAPSACK C00004157 CH$LINK: NIKKAJI J13.923H -CH$LINK: PUBCHEM 583017 +CH$LINK: PUBCHEM CID:5282150 CH$LINK: INCHIKEY RPMNUQRUHXIGHK-PYXJVEIZSA-N CH$LINK: COMPTOX DTXSID10938284 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00222.txt b/Fiocruz/MSBNK-Fiocruz-FIO00222.txt index baf403e5889..f36bdcce91f 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00222.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00222.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:31227 CH$LINK: KEGG C12627 CH$LINK: KNAPSACK C00004157 CH$LINK: NIKKAJI J13.923H -CH$LINK: PUBCHEM 583017 +CH$LINK: PUBCHEM CID:5282150 CH$LINK: INCHIKEY RPMNUQRUHXIGHK-PYXJVEIZSA-N CH$LINK: COMPTOX DTXSID10938284 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00223.txt b/Fiocruz/MSBNK-Fiocruz-FIO00223.txt index 6c76adb64b0..df0996cc1e8 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00223.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00223.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:31227 CH$LINK: KEGG C12627 CH$LINK: KNAPSACK C00004157 CH$LINK: NIKKAJI J13.923H -CH$LINK: PUBCHEM 583017 +CH$LINK: PUBCHEM CID:5282150 CH$LINK: INCHIKEY RPMNUQRUHXIGHK-PYXJVEIZSA-N CH$LINK: COMPTOX DTXSID10938284 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00224.txt b/Fiocruz/MSBNK-Fiocruz-FIO00224.txt index 0cf4f417b18..25f7d057a30 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00224.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00224.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:31227 CH$LINK: KEGG C12627 CH$LINK: KNAPSACK C00004157 CH$LINK: NIKKAJI J13.923H -CH$LINK: PUBCHEM 583017 +CH$LINK: PUBCHEM CID:5282150 CH$LINK: INCHIKEY RPMNUQRUHXIGHK-PYXJVEIZSA-N CH$LINK: COMPTOX DTXSID10938284 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00225.txt b/Fiocruz/MSBNK-Fiocruz-FIO00225.txt index 3dd4eae4671..3d1f74a906c 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00225.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00225.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:31227 CH$LINK: KEGG C12627 CH$LINK: KNAPSACK C00004157 CH$LINK: NIKKAJI J13.923H -CH$LINK: PUBCHEM 583017 +CH$LINK: PUBCHEM CID:5282150 CH$LINK: INCHIKEY RPMNUQRUHXIGHK-PYXJVEIZSA-N CH$LINK: COMPTOX DTXSID10938284 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00226.txt b/Fiocruz/MSBNK-Fiocruz-FIO00226.txt index cb05bb16b05..e9c1852a544 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00226.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00226.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:31227 CH$LINK: KEGG C12627 CH$LINK: KNAPSACK C00004157 CH$LINK: NIKKAJI J13.923H -CH$LINK: PUBCHEM 583017 +CH$LINK: PUBCHEM CID:5282150 CH$LINK: INCHIKEY RPMNUQRUHXIGHK-PYXJVEIZSA-N CH$LINK: COMPTOX DTXSID10938284 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00227.txt b/Fiocruz/MSBNK-Fiocruz-FIO00227.txt index ba90e7ca1b6..a680600d808 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00227.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00227.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:31227 CH$LINK: KEGG C12627 CH$LINK: KNAPSACK C00004157 CH$LINK: NIKKAJI J13.923H -CH$LINK: PUBCHEM 583017 +CH$LINK: PUBCHEM CID:5282150 CH$LINK: INCHIKEY RPMNUQRUHXIGHK-PYXJVEIZSA-N CH$LINK: COMPTOX DTXSID10938284 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00228.txt b/Fiocruz/MSBNK-Fiocruz-FIO00228.txt index 2ac83f34e65..fa9bd7f8301 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00228.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00228.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:31227 CH$LINK: KEGG C12627 CH$LINK: KNAPSACK C00004157 CH$LINK: NIKKAJI J13.923H -CH$LINK: PUBCHEM 583017 +CH$LINK: PUBCHEM CID:5282150 CH$LINK: INCHIKEY RPMNUQRUHXIGHK-PYXJVEIZSA-N CH$LINK: COMPTOX DTXSID10938284 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00229.txt b/Fiocruz/MSBNK-Fiocruz-FIO00229.txt index 045b63c12f8..8184e48e19a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00229.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00229.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:31227 CH$LINK: KEGG C12627 CH$LINK: KNAPSACK C00004157 CH$LINK: NIKKAJI J13.923H -CH$LINK: PUBCHEM 583017 +CH$LINK: PUBCHEM CID:5282150 CH$LINK: INCHIKEY RPMNUQRUHXIGHK-PYXJVEIZSA-N CH$LINK: COMPTOX DTXSID10938284 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00230.txt b/Fiocruz/MSBNK-Fiocruz-FIO00230.txt index 15fdfbc1494..c6fe4adc8eb 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00230.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00230.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16363 CH$LINK: KEGG C02206 CH$LINK: KNAPSACK C00003364 CH$LINK: NIKKAJI J6.172G -CH$LINK: PUBCHEM 5274 +CH$LINK: PUBCHEM CID:221071 CH$LINK: INCHIKEY XJHDMGJURBVLLE-BOCCBSBMSA-N CH$LINK: COMPTOX DTXSID7045312 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00231.txt b/Fiocruz/MSBNK-Fiocruz-FIO00231.txt index 65a6dbbffc8..719b4946c81 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00231.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00231.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16363 CH$LINK: KEGG C02206 CH$LINK: KNAPSACK C00003364 CH$LINK: NIKKAJI J6.172G -CH$LINK: PUBCHEM 5274 +CH$LINK: PUBCHEM CID:221071 CH$LINK: INCHIKEY XJHDMGJURBVLLE-BOCCBSBMSA-N CH$LINK: COMPTOX DTXSID7045312 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00232.txt b/Fiocruz/MSBNK-Fiocruz-FIO00232.txt index 21cb9b0a3cf..ff8d70ae8dd 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00232.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00232.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16363 CH$LINK: KEGG C02206 CH$LINK: KNAPSACK C00003364 CH$LINK: NIKKAJI J6.172G -CH$LINK: PUBCHEM 5274 +CH$LINK: PUBCHEM CID:221071 CH$LINK: INCHIKEY XJHDMGJURBVLLE-BOCCBSBMSA-N CH$LINK: COMPTOX DTXSID7045312 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00233.txt b/Fiocruz/MSBNK-Fiocruz-FIO00233.txt index 1f5cb4ec13c..d717d528d2b 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00233.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00233.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16363 CH$LINK: KEGG C02206 CH$LINK: KNAPSACK C00003364 CH$LINK: NIKKAJI J6.172G -CH$LINK: PUBCHEM 5274 +CH$LINK: PUBCHEM CID:221071 CH$LINK: INCHIKEY XJHDMGJURBVLLE-BOCCBSBMSA-N CH$LINK: COMPTOX DTXSID7045312 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00234.txt b/Fiocruz/MSBNK-Fiocruz-FIO00234.txt index ee298bae7d9..ece3a93e56f 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00234.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00234.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16363 CH$LINK: KEGG C02206 CH$LINK: KNAPSACK C00003364 CH$LINK: NIKKAJI J6.172G -CH$LINK: PUBCHEM 5274 +CH$LINK: PUBCHEM CID:221071 CH$LINK: INCHIKEY XJHDMGJURBVLLE-BOCCBSBMSA-N CH$LINK: COMPTOX DTXSID7045312 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00235.txt b/Fiocruz/MSBNK-Fiocruz-FIO00235.txt index b5199362971..da7a1ae389f 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00235.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00235.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:9107 CH$LINK: KEGG C06176 CH$LINK: KNAPSACK C00002116 CH$LINK: NIKKAJI J2.941F -CH$LINK: PUBCHEM 8427 +CH$LINK: PUBCHEM CID:5280906 CH$LINK: INCHIKEY HKODIGSRFALUTA-JTLQZVBZSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00236.txt b/Fiocruz/MSBNK-Fiocruz-FIO00236.txt index f8d7f770ba3..f60b8c26df7 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00236.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00236.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:9107 CH$LINK: KEGG C06176 CH$LINK: KNAPSACK C00002116 CH$LINK: NIKKAJI J2.941F -CH$LINK: PUBCHEM 8427 +CH$LINK: PUBCHEM CID:5280906 CH$LINK: INCHIKEY HKODIGSRFALUTA-JTLQZVBZSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00237.txt b/Fiocruz/MSBNK-Fiocruz-FIO00237.txt index 37f5503110b..dfea95687bf 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00237.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00237.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:9107 CH$LINK: KEGG C06176 CH$LINK: KNAPSACK C00002116 CH$LINK: NIKKAJI J2.941F -CH$LINK: PUBCHEM 8427 +CH$LINK: PUBCHEM CID:5280906 CH$LINK: INCHIKEY HKODIGSRFALUTA-JTLQZVBZSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00238.txt b/Fiocruz/MSBNK-Fiocruz-FIO00238.txt index f16f222f428..d6103f18e73 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00238.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00238.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:9107 CH$LINK: KEGG C06176 CH$LINK: KNAPSACK C00002116 CH$LINK: NIKKAJI J2.941F -CH$LINK: PUBCHEM 8427 +CH$LINK: PUBCHEM CID:5280906 CH$LINK: INCHIKEY HKODIGSRFALUTA-JTLQZVBZSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00239.txt b/Fiocruz/MSBNK-Fiocruz-FIO00239.txt index 85f5becec01..8cb96f82f86 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00239.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00239.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:9107 CH$LINK: KEGG C06176 CH$LINK: KNAPSACK C00002116 CH$LINK: NIKKAJI J2.941F -CH$LINK: PUBCHEM 8427 +CH$LINK: PUBCHEM CID:5280906 CH$LINK: INCHIKEY HKODIGSRFALUTA-JTLQZVBZSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00240.txt b/Fiocruz/MSBNK-Fiocruz-FIO00240.txt index 226974b8c59..b768f67a305 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00240.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00240.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 480-81-9 CH$LINK: KEGG C10391 CH$LINK: KNAPSACK C00002117 CH$LINK: NIKKAJI J15.536E -CH$LINK: PUBCHEM 12577 +CH$LINK: PUBCHEM CID:5281750 CH$LINK: INCHIKEY FCEVNJIUIMLVML-QPSVUOIXSA-N CH$LINK: COMPTOX DTXSID8026016 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00241.txt b/Fiocruz/MSBNK-Fiocruz-FIO00241.txt index eff3f1863ac..0c2f5214674 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00241.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00241.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 480-81-9 CH$LINK: KEGG C10391 CH$LINK: KNAPSACK C00002117 CH$LINK: NIKKAJI J15.536E -CH$LINK: PUBCHEM 12577 +CH$LINK: PUBCHEM CID:5281750 CH$LINK: INCHIKEY FCEVNJIUIMLVML-QPSVUOIXSA-N CH$LINK: COMPTOX DTXSID8026016 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00242.txt b/Fiocruz/MSBNK-Fiocruz-FIO00242.txt index 3b157b80129..6064cfa6297 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00242.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00242.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 480-81-9 CH$LINK: KEGG C10391 CH$LINK: KNAPSACK C00002117 CH$LINK: NIKKAJI J15.536E -CH$LINK: PUBCHEM 12577 +CH$LINK: PUBCHEM CID:5281750 CH$LINK: INCHIKEY FCEVNJIUIMLVML-QPSVUOIXSA-N CH$LINK: COMPTOX DTXSID8026016 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00243.txt b/Fiocruz/MSBNK-Fiocruz-FIO00243.txt index 72ba52bf897..d5f91e41a62 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00243.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00243.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 480-81-9 CH$LINK: KEGG C10391 CH$LINK: KNAPSACK C00002117 CH$LINK: NIKKAJI J15.536E -CH$LINK: PUBCHEM 12577 +CH$LINK: PUBCHEM CID:5281750 CH$LINK: INCHIKEY FCEVNJIUIMLVML-QPSVUOIXSA-N CH$LINK: COMPTOX DTXSID8026016 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00244.txt b/Fiocruz/MSBNK-Fiocruz-FIO00244.txt index 8d970d3337e..0a6e2afd946 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00244.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00244.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 480-81-9 CH$LINK: KEGG C10391 CH$LINK: KNAPSACK C00002117 CH$LINK: NIKKAJI J15.536E -CH$LINK: PUBCHEM 12577 +CH$LINK: PUBCHEM CID:5281750 CH$LINK: INCHIKEY FCEVNJIUIMLVML-QPSVUOIXSA-N CH$LINK: COMPTOX DTXSID8026016 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00245.txt b/Fiocruz/MSBNK-Fiocruz-FIO00245.txt index 0e5621d29fe..977fafca57a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00245.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00245.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:9188 CH$LINK: KEGG C10820 CH$LINK: KNAPSACK C00002262 CH$LINK: NIKKAJI J16.241H -CH$LINK: PUBCHEM 13003 +CH$LINK: PUBCHEM CID:442984 CH$LINK: INCHIKEY ZGVSETXHNHBTRK-NPQOSWHTSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00246.txt b/Fiocruz/MSBNK-Fiocruz-FIO00246.txt index f0906c7ca18..e5f6a8a6ea6 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00246.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00246.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:9188 CH$LINK: KEGG C10820 CH$LINK: KNAPSACK C00002262 CH$LINK: NIKKAJI J16.241H -CH$LINK: PUBCHEM 13003 +CH$LINK: PUBCHEM CID:442984 CH$LINK: INCHIKEY ZGVSETXHNHBTRK-NPQOSWHTSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00247.txt b/Fiocruz/MSBNK-Fiocruz-FIO00247.txt index 271a7e8c3b4..c1ed23c04e1 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00247.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00247.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:9188 CH$LINK: KEGG C10820 CH$LINK: KNAPSACK C00002262 CH$LINK: NIKKAJI J16.241H -CH$LINK: PUBCHEM 13003 +CH$LINK: PUBCHEM CID:442984 CH$LINK: INCHIKEY ZGVSETXHNHBTRK-NPQOSWHTSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00248.txt b/Fiocruz/MSBNK-Fiocruz-FIO00248.txt index 8f9b8a8d8b6..a454ea9fa22 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00248.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00248.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:9188 CH$LINK: KEGG C10820 CH$LINK: KNAPSACK C00002262 CH$LINK: NIKKAJI J16.241H -CH$LINK: PUBCHEM 13003 +CH$LINK: PUBCHEM CID:442984 CH$LINK: INCHIKEY ZGVSETXHNHBTRK-NPQOSWHTSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00249.txt b/Fiocruz/MSBNK-Fiocruz-FIO00249.txt index f252f1ba8ad..3010181d8d8 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00249.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00249.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:9188 CH$LINK: KEGG C10820 CH$LINK: KNAPSACK C00002262 CH$LINK: NIKKAJI J16.241H -CH$LINK: PUBCHEM 13003 +CH$LINK: PUBCHEM CID:442984 CH$LINK: INCHIKEY ZGVSETXHNHBTRK-NPQOSWHTSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00250.txt b/Fiocruz/MSBNK-Fiocruz-FIO00250.txt index 9ddb96a864c..45b8ec83761 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00250.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00250.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:472805 CH$LINK: KEGG C01443 CH$LINK: KNAPSACK C00003633 CH$LINK: NIKKAJI J6.892F -CH$LINK: PUBCHEM 4621 +CH$LINK: PUBCHEM CID:439501 CH$LINK: INCHIKEY LPMXVESGRSUGHW-HBYQJFLCSA-N CH$LINK: COMPTOX DTXSID0043765 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00251.txt b/Fiocruz/MSBNK-Fiocruz-FIO00251.txt index e0de63516fb..842da8c7c5a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00251.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00251.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:472805 CH$LINK: KEGG C01443 CH$LINK: KNAPSACK C00003633 CH$LINK: NIKKAJI J6.892F -CH$LINK: PUBCHEM 4621 +CH$LINK: PUBCHEM CID:439501 CH$LINK: INCHIKEY LPMXVESGRSUGHW-HBYQJFLCSA-N CH$LINK: COMPTOX DTXSID0043765 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00252.txt b/Fiocruz/MSBNK-Fiocruz-FIO00252.txt index a1de490bc7a..0adcde96e2e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00252.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00252.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:472805 CH$LINK: KEGG C01443 CH$LINK: KNAPSACK C00003633 CH$LINK: NIKKAJI J6.892F -CH$LINK: PUBCHEM 4621 +CH$LINK: PUBCHEM CID:439501 CH$LINK: INCHIKEY LPMXVESGRSUGHW-HBYQJFLCSA-N CH$LINK: COMPTOX DTXSID0043765 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00253.txt b/Fiocruz/MSBNK-Fiocruz-FIO00253.txt index eb511ee7e6f..b2d6c0d52cb 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00253.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00253.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:472805 CH$LINK: KEGG C01443 CH$LINK: KNAPSACK C00003633 CH$LINK: NIKKAJI J6.892F -CH$LINK: PUBCHEM 4621 +CH$LINK: PUBCHEM CID:439501 CH$LINK: INCHIKEY LPMXVESGRSUGHW-HBYQJFLCSA-N CH$LINK: COMPTOX DTXSID0043765 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00254.txt b/Fiocruz/MSBNK-Fiocruz-FIO00254.txt index f05593eb323..19962894d97 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00254.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00254.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:472805 CH$LINK: KEGG C01443 CH$LINK: KNAPSACK C00003633 CH$LINK: NIKKAJI J6.892F -CH$LINK: PUBCHEM 4621 +CH$LINK: PUBCHEM CID:439501 CH$LINK: INCHIKEY LPMXVESGRSUGHW-HBYQJFLCSA-N CH$LINK: COMPTOX DTXSID0043765 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00259.txt b/Fiocruz/MSBNK-Fiocruz-FIO00259.txt index 8b10f4b9fc6..d2ee73a6179 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00259.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00259.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 104-67-6 CH$LINK: KEGG C08571 CH$LINK: KNAPSACK C00001329 CH$LINK: NIKKAJI J1.182G -CH$LINK: PUBCHEM 10764 +CH$LINK: PUBCHEM CID:441644 CH$LINK: INCHIKEY PHXATPHONSXBIL-JTQLQIEISA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00260.txt b/Fiocruz/MSBNK-Fiocruz-FIO00260.txt index c9993d3ec60..18effaf9b7b 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00260.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00260.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 104-67-6 CH$LINK: KEGG C08571 CH$LINK: KNAPSACK C00001329 CH$LINK: NIKKAJI J1.182G -CH$LINK: PUBCHEM 10764 +CH$LINK: PUBCHEM CID:441644 CH$LINK: INCHIKEY PHXATPHONSXBIL-JTQLQIEISA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00261.txt b/Fiocruz/MSBNK-Fiocruz-FIO00261.txt index 22baef5c03e..db4da0f08e0 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00261.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00261.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 104-67-6 CH$LINK: KEGG C08571 CH$LINK: KNAPSACK C00001329 CH$LINK: NIKKAJI J1.182G -CH$LINK: PUBCHEM 10764 +CH$LINK: PUBCHEM CID:441644 CH$LINK: INCHIKEY PHXATPHONSXBIL-JTQLQIEISA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00272.txt b/Fiocruz/MSBNK-Fiocruz-FIO00272.txt index df7f975b987..3c65a11ea8e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00272.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00272.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16243 CH$LINK: KEGG C00389 CH$LINK: KNAPSACK C00004631 CH$LINK: NIKKAJI J2.907F -CH$LINK: PUBCHEM 3679 +CH$LINK: PUBCHEM CID:5280343 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4021218 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00273.txt b/Fiocruz/MSBNK-Fiocruz-FIO00273.txt index 2a7204fbea9..39ab0f1cbd8 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00273.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00273.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16243 CH$LINK: KEGG C00389 CH$LINK: KNAPSACK C00004631 CH$LINK: NIKKAJI J2.907F -CH$LINK: PUBCHEM 3679 +CH$LINK: PUBCHEM CID:5280343 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4021218 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00274.txt b/Fiocruz/MSBNK-Fiocruz-FIO00274.txt index ed253e1a929..c872f649ac7 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00274.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00274.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16243 CH$LINK: KEGG C00389 CH$LINK: KNAPSACK C00004631 CH$LINK: NIKKAJI J2.907F -CH$LINK: PUBCHEM 3679 +CH$LINK: PUBCHEM CID:5280343 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4021218 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00275.txt b/Fiocruz/MSBNK-Fiocruz-FIO00275.txt index ebad6113f28..457c96f1fa8 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00275.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00275.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16243 CH$LINK: KEGG C00389 CH$LINK: KNAPSACK C00004631 CH$LINK: NIKKAJI J2.907F -CH$LINK: PUBCHEM 3679 +CH$LINK: PUBCHEM CID:5280343 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4021218 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00276.txt b/Fiocruz/MSBNK-Fiocruz-FIO00276.txt index 6d1640de21d..c3d17400eaa 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00276.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00276.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16243 CH$LINK: KEGG C00389 CH$LINK: KNAPSACK C00004631 CH$LINK: NIKKAJI J2.907F -CH$LINK: PUBCHEM 3679 +CH$LINK: PUBCHEM CID:5280343 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4021218 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00277.txt b/Fiocruz/MSBNK-Fiocruz-FIO00277.txt index ac73f7794a2..1c6a9f0a45e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00277.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00277.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16243 CH$LINK: KEGG C00389 CH$LINK: KNAPSACK C00004631 CH$LINK: NIKKAJI J2.907F -CH$LINK: PUBCHEM 3679 +CH$LINK: PUBCHEM CID:5280343 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4021218 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00278.txt b/Fiocruz/MSBNK-Fiocruz-FIO00278.txt index d52fbf0cf29..a0993e22542 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00278.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00278.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16243 CH$LINK: KEGG C00389 CH$LINK: KNAPSACK C00004631 CH$LINK: NIKKAJI J2.907F -CH$LINK: PUBCHEM 3679 +CH$LINK: PUBCHEM CID:5280343 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4021218 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00279.txt b/Fiocruz/MSBNK-Fiocruz-FIO00279.txt index dd748690663..44578446f0a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00279.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00279.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16243 CH$LINK: KEGG C00389 CH$LINK: KNAPSACK C00004631 CH$LINK: NIKKAJI J2.907F -CH$LINK: PUBCHEM 3679 +CH$LINK: PUBCHEM CID:5280343 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4021218 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00280.txt b/Fiocruz/MSBNK-Fiocruz-FIO00280.txt index 1d96676d25c..f0ced99f063 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00280.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00280.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16243 CH$LINK: KEGG C00389 CH$LINK: KNAPSACK C00004631 CH$LINK: NIKKAJI J2.907F -CH$LINK: PUBCHEM 3679 +CH$LINK: PUBCHEM CID:5280343 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4021218 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00281.txt b/Fiocruz/MSBNK-Fiocruz-FIO00281.txt index 666e6a2ba83..9470eafc5f6 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00281.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00281.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16243 CH$LINK: KEGG C00389 CH$LINK: KNAPSACK C00004631 CH$LINK: NIKKAJI J2.907F -CH$LINK: PUBCHEM 3679 +CH$LINK: PUBCHEM CID:5280343 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4021218 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00287.txt b/Fiocruz/MSBNK-Fiocruz-FIO00287.txt index 55bcc189da0..be83d58c614 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00287.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00287.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3- CH$LINK: CAS 58-14-0 CH$LINK: KEGG D00488 CH$LINK: NIKKAJI J4.589F -CH$LINK: PUBCHEM 7847554 +CH$LINK: PUBCHEM CID:4993 CH$LINK: INCHIKEY WKSAUQYGYAYLPV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9021217 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00288.txt b/Fiocruz/MSBNK-Fiocruz-FIO00288.txt index 6bd5b69ba41..b68f2df5009 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00288.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00288.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3- CH$LINK: CAS 58-14-0 CH$LINK: KEGG D00488 CH$LINK: NIKKAJI J4.589F -CH$LINK: PUBCHEM 7847554 +CH$LINK: PUBCHEM CID:4993 CH$LINK: INCHIKEY WKSAUQYGYAYLPV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9021217 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00289.txt b/Fiocruz/MSBNK-Fiocruz-FIO00289.txt index a8af46c6246..fab2cdb5007 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00289.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00289.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3- CH$LINK: CAS 58-14-0 CH$LINK: KEGG D00488 CH$LINK: NIKKAJI J4.589F -CH$LINK: PUBCHEM 7847554 +CH$LINK: PUBCHEM CID:4993 CH$LINK: INCHIKEY WKSAUQYGYAYLPV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9021217 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00290.txt b/Fiocruz/MSBNK-Fiocruz-FIO00290.txt index 60904236484..176704325f4 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00290.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00290.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3- CH$LINK: CAS 58-14-0 CH$LINK: KEGG D00488 CH$LINK: NIKKAJI J4.589F -CH$LINK: PUBCHEM 7847554 +CH$LINK: PUBCHEM CID:4993 CH$LINK: INCHIKEY WKSAUQYGYAYLPV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9021217 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00291.txt b/Fiocruz/MSBNK-Fiocruz-FIO00291.txt index 1a2d4769bc0..6ae11adda96 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00291.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00291.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3- CH$LINK: CAS 58-14-0 CH$LINK: KEGG D00488 CH$LINK: NIKKAJI J4.589F -CH$LINK: PUBCHEM 7847554 +CH$LINK: PUBCHEM CID:4993 CH$LINK: INCHIKEY WKSAUQYGYAYLPV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9021217 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00292.txt b/Fiocruz/MSBNK-Fiocruz-FIO00292.txt index 976ab40efb8..04f8d4dc155 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00292.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00292.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:3682 CH$LINK: KEGG C10312 CH$LINK: KNAPSACK C00002804 CH$LINK: NIKKAJI J2.905J -CH$LINK: PUBCHEM 12498 +CH$LINK: PUBCHEM CID:2950 CH$LINK: INCHIKEY QBPFLULOKWLNNW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9020328 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00293.txt b/Fiocruz/MSBNK-Fiocruz-FIO00293.txt index b273c664610..307d236ebf8 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00293.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00293.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:3682 CH$LINK: KEGG C10312 CH$LINK: KNAPSACK C00002804 CH$LINK: NIKKAJI J2.905J -CH$LINK: PUBCHEM 12498 +CH$LINK: PUBCHEM CID:2950 CH$LINK: INCHIKEY QBPFLULOKWLNNW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9020328 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00294.txt b/Fiocruz/MSBNK-Fiocruz-FIO00294.txt index c1d86d5e954..908a9f14ad8 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00294.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00294.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:3682 CH$LINK: KEGG C10312 CH$LINK: KNAPSACK C00002804 CH$LINK: NIKKAJI J2.905J -CH$LINK: PUBCHEM 12498 +CH$LINK: PUBCHEM CID:2950 CH$LINK: INCHIKEY QBPFLULOKWLNNW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9020328 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00295.txt b/Fiocruz/MSBNK-Fiocruz-FIO00295.txt index 0c0509f825c..3631f07d622 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00295.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00295.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:3682 CH$LINK: KEGG C10312 CH$LINK: KNAPSACK C00002804 CH$LINK: NIKKAJI J2.905J -CH$LINK: PUBCHEM 12498 +CH$LINK: PUBCHEM CID:2950 CH$LINK: INCHIKEY QBPFLULOKWLNNW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9020328 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00296.txt b/Fiocruz/MSBNK-Fiocruz-FIO00296.txt index 6998d380b9a..561b654f5dc 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00296.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00296.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:3682 CH$LINK: KEGG C10312 CH$LINK: KNAPSACK C00002804 CH$LINK: NIKKAJI J2.905J -CH$LINK: PUBCHEM 12498 +CH$LINK: PUBCHEM CID:2950 CH$LINK: INCHIKEY QBPFLULOKWLNNW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9020328 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00322.txt b/Fiocruz/MSBNK-Fiocruz-FIO00322.txt index 926575f2ebb..b4527a86c9c 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00322.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00322.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 4707-32-8 CH$LINK: KEGG C10367 CH$LINK: KNAPSACK C00002836 CH$LINK: NIKKAJI J16.003B -CH$LINK: PUBCHEM 12553 +CH$LINK: PUBCHEM CID:3885 CH$LINK: INCHIKEY QZPQTZZNNJUOLS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90197019 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00323.txt b/Fiocruz/MSBNK-Fiocruz-FIO00323.txt index 1f75eb514c5..8f0d4392d85 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00323.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00323.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 4707-32-8 CH$LINK: KEGG C10367 CH$LINK: KNAPSACK C00002836 CH$LINK: NIKKAJI J16.003B -CH$LINK: PUBCHEM 12553 +CH$LINK: PUBCHEM CID:3885 CH$LINK: INCHIKEY QZPQTZZNNJUOLS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90197019 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00324.txt b/Fiocruz/MSBNK-Fiocruz-FIO00324.txt index 6d9f76c007b..0ae679b7e87 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00324.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00324.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 4707-32-8 CH$LINK: KEGG C10367 CH$LINK: KNAPSACK C00002836 CH$LINK: NIKKAJI J16.003B -CH$LINK: PUBCHEM 12553 +CH$LINK: PUBCHEM CID:3885 CH$LINK: INCHIKEY QZPQTZZNNJUOLS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90197019 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00325.txt b/Fiocruz/MSBNK-Fiocruz-FIO00325.txt index 7f24866ded8..35d8786f4d3 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00325.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00325.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 4707-32-8 CH$LINK: KEGG C10367 CH$LINK: KNAPSACK C00002836 CH$LINK: NIKKAJI J16.003B -CH$LINK: PUBCHEM 12553 +CH$LINK: PUBCHEM CID:3885 CH$LINK: INCHIKEY QZPQTZZNNJUOLS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90197019 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00326.txt b/Fiocruz/MSBNK-Fiocruz-FIO00326.txt index 9b3b9b4a279..7569c02a2f3 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00326.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00326.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 4707-32-8 CH$LINK: KEGG C10367 CH$LINK: KNAPSACK C00002836 CH$LINK: NIKKAJI J16.003B -CH$LINK: PUBCHEM 12553 +CH$LINK: PUBCHEM CID:3885 CH$LINK: INCHIKEY QZPQTZZNNJUOLS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90197019 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00327.txt b/Fiocruz/MSBNK-Fiocruz-FIO00327.txt index d60b00c00d4..017cec817a6 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00327.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00327.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15854 CH$LINK: KEGG C06526 CH$LINK: KNAPSACK C00002193 CH$LINK: NIKKAJI J5.555G -CH$LINK: PUBCHEM 8757 +CH$LINK: PUBCHEM CID:8549 CH$LINK: INCHIKEY LOUPRKONTZGTKE-VOMFEXJBSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00328.txt b/Fiocruz/MSBNK-Fiocruz-FIO00328.txt index 34cc43d90e7..358b0045f69 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00328.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00328.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15854 CH$LINK: KEGG C06526 CH$LINK: KNAPSACK C00002193 CH$LINK: NIKKAJI J5.555G -CH$LINK: PUBCHEM 8757 +CH$LINK: PUBCHEM CID:8549 CH$LINK: INCHIKEY LOUPRKONTZGTKE-VOMFEXJBSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00329.txt b/Fiocruz/MSBNK-Fiocruz-FIO00329.txt index c545e99d945..3398953cad9 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00329.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00329.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15854 CH$LINK: KEGG C06526 CH$LINK: KNAPSACK C00002193 CH$LINK: NIKKAJI J5.555G -CH$LINK: PUBCHEM 8757 +CH$LINK: PUBCHEM CID:8549 CH$LINK: INCHIKEY LOUPRKONTZGTKE-VOMFEXJBSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00330.txt b/Fiocruz/MSBNK-Fiocruz-FIO00330.txt index 969892026a3..d1aab4d7e47 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00330.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00330.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15854 CH$LINK: KEGG C06526 CH$LINK: KNAPSACK C00002193 CH$LINK: NIKKAJI J5.555G -CH$LINK: PUBCHEM 8757 +CH$LINK: PUBCHEM CID:8549 CH$LINK: INCHIKEY LOUPRKONTZGTKE-VOMFEXJBSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00331.txt b/Fiocruz/MSBNK-Fiocruz-FIO00331.txt index 2cf4519d1f6..6b027b67477 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00331.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00331.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15854 CH$LINK: KEGG C06526 CH$LINK: KNAPSACK C00002193 CH$LINK: NIKKAJI J5.555G -CH$LINK: PUBCHEM 8757 +CH$LINK: PUBCHEM CID:8549 CH$LINK: INCHIKEY LOUPRKONTZGTKE-VOMFEXJBSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00332.txt b/Fiocruz/MSBNK-Fiocruz-FIO00332.txt index 72c844e3db1..3b11349e342 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00332.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00332.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H, CH$LINK: CAS 14769-73-4 CH$LINK: KEGG D08114 CH$LINK: NIKKAJI J8.518I -CH$LINK: PUBCHEM 96024804 +CH$LINK: PUBCHEM CID:26879 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N CH$LINK: COMPTOX DTXSID4023206 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00333.txt b/Fiocruz/MSBNK-Fiocruz-FIO00333.txt index eeda195b55f..ef6694c0d5e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00333.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00333.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H, CH$LINK: CAS 14769-73-4 CH$LINK: KEGG D08114 CH$LINK: NIKKAJI J8.518I -CH$LINK: PUBCHEM 96024804 +CH$LINK: PUBCHEM CID:26879 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N CH$LINK: COMPTOX DTXSID4023206 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00334.txt b/Fiocruz/MSBNK-Fiocruz-FIO00334.txt index 7acf76f1e09..9aa3d5fa50e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00334.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00334.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H, CH$LINK: CAS 14769-73-4 CH$LINK: KEGG D08114 CH$LINK: NIKKAJI J8.518I -CH$LINK: PUBCHEM 96024804 +CH$LINK: PUBCHEM CID:26879 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N CH$LINK: COMPTOX DTXSID4023206 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00335.txt b/Fiocruz/MSBNK-Fiocruz-FIO00335.txt index bf2919f544e..5dc5150b0b5 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00335.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00335.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H, CH$LINK: CAS 14769-73-4 CH$LINK: KEGG D08114 CH$LINK: NIKKAJI J8.518I -CH$LINK: PUBCHEM 96024804 +CH$LINK: PUBCHEM CID:26879 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N CH$LINK: COMPTOX DTXSID4023206 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00336.txt b/Fiocruz/MSBNK-Fiocruz-FIO00336.txt index e71a7db3cb3..3cc54422629 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00336.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00336.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H, CH$LINK: CAS 14769-73-4 CH$LINK: KEGG D08114 CH$LINK: NIKKAJI J8.518I -CH$LINK: PUBCHEM 96024804 +CH$LINK: PUBCHEM CID:26879 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N CH$LINK: COMPTOX DTXSID4023206 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00337.txt b/Fiocruz/MSBNK-Fiocruz-FIO00337.txt index 766803a643b..3bce7ed4894 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00337.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00337.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(1 CH$LINK: CAS 21738-42-1 CH$LINK: KEGG D00460 CH$LINK: NIKKAJI J11.157K -CH$LINK: PUBCHEM 7847526 +CH$LINK: PUBCHEM CID:4612 CH$LINK: INCHIKEY XCGYUJZMCCFSRP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3023398 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00338.txt b/Fiocruz/MSBNK-Fiocruz-FIO00338.txt index 3701018acb1..55089001f88 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00338.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00338.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(1 CH$LINK: CAS 21738-42-1 CH$LINK: KEGG D00460 CH$LINK: NIKKAJI J11.157K -CH$LINK: PUBCHEM 7847526 +CH$LINK: PUBCHEM CID:4612 CH$LINK: INCHIKEY XCGYUJZMCCFSRP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3023398 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00339.txt b/Fiocruz/MSBNK-Fiocruz-FIO00339.txt index 19135344e11..f605b7524e9 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00339.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00339.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(1 CH$LINK: CAS 21738-42-1 CH$LINK: KEGG D00460 CH$LINK: NIKKAJI J11.157K -CH$LINK: PUBCHEM 7847526 +CH$LINK: PUBCHEM CID:4612 CH$LINK: INCHIKEY XCGYUJZMCCFSRP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3023398 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00340.txt b/Fiocruz/MSBNK-Fiocruz-FIO00340.txt index 7b66829ff4e..e620d358a14 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00340.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00340.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(1 CH$LINK: CAS 21738-42-1 CH$LINK: KEGG D00460 CH$LINK: NIKKAJI J11.157K -CH$LINK: PUBCHEM 7847526 +CH$LINK: PUBCHEM CID:4612 CH$LINK: INCHIKEY XCGYUJZMCCFSRP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3023398 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00341.txt b/Fiocruz/MSBNK-Fiocruz-FIO00341.txt index 9630ff43f13..f484395e858 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00341.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00341.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(1 CH$LINK: CAS 21738-42-1 CH$LINK: KEGG D00460 CH$LINK: NIKKAJI J11.157K -CH$LINK: PUBCHEM 7847526 +CH$LINK: PUBCHEM CID:4612 CH$LINK: INCHIKEY XCGYUJZMCCFSRP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3023398 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00342.txt b/Fiocruz/MSBNK-Fiocruz-FIO00342.txt index 63617a3a2c2..fcd96b49fdd 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00342.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00342.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4- CH$LINK: CAS 55268-74-1 CH$LINK: KEGG D00471 CH$LINK: NIKKAJI J2.787A -CH$LINK: PUBCHEM 7847537 +CH$LINK: PUBCHEM CID:4891 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9021182 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00343.txt b/Fiocruz/MSBNK-Fiocruz-FIO00343.txt index c31936addca..97f2020e40d 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00343.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00343.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4- CH$LINK: CAS 55268-74-1 CH$LINK: KEGG D00471 CH$LINK: NIKKAJI J2.787A -CH$LINK: PUBCHEM 7847537 +CH$LINK: PUBCHEM CID:4891 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9021182 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00344.txt b/Fiocruz/MSBNK-Fiocruz-FIO00344.txt index ee596d695e0..c15bb2fa05a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00344.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00344.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4- CH$LINK: CAS 55268-74-1 CH$LINK: KEGG D00471 CH$LINK: NIKKAJI J2.787A -CH$LINK: PUBCHEM 7847537 +CH$LINK: PUBCHEM CID:4891 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9021182 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00345.txt b/Fiocruz/MSBNK-Fiocruz-FIO00345.txt index 7a17074c4df..3a2d36f5404 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00345.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00345.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4- CH$LINK: CAS 55268-74-1 CH$LINK: KEGG D00471 CH$LINK: NIKKAJI J2.787A -CH$LINK: PUBCHEM 7847537 +CH$LINK: PUBCHEM CID:4891 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9021182 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00346.txt b/Fiocruz/MSBNK-Fiocruz-FIO00346.txt index f6bbfb7bc29..ffc26eacca3 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00346.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00346.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4- CH$LINK: CAS 55268-74-1 CH$LINK: KEGG D00471 CH$LINK: NIKKAJI J2.787A -CH$LINK: PUBCHEM 7847537 +CH$LINK: PUBCHEM CID:4891 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9021182 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00415.txt b/Fiocruz/MSBNK-Fiocruz-FIO00415.txt index 1a28fd25fe3..2af305aebf7 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00415.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00415.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:223316 CH$LINK: KEGG C09538 CH$LINK: KNAPSACK C00003359 CH$LINK: NIKKAJI J86.051D -CH$LINK: PUBCHEM 11729 +CH$LINK: PUBCHEM CID:452191 CH$LINK: INCHIKEY BLUAFEHZUWYNDE-NNWCWBAJSA-N CH$LINK: COMPTOX DTXSID2040652 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00416.txt b/Fiocruz/MSBNK-Fiocruz-FIO00416.txt index 0ed5319bf9d..ee98f6a02a8 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00416.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00416.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:223316 CH$LINK: KEGG C09538 CH$LINK: KNAPSACK C00003359 CH$LINK: NIKKAJI J86.051D -CH$LINK: PUBCHEM 11729 +CH$LINK: PUBCHEM CID:452191 CH$LINK: INCHIKEY BLUAFEHZUWYNDE-NNWCWBAJSA-N CH$LINK: COMPTOX DTXSID2040652 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00417.txt b/Fiocruz/MSBNK-Fiocruz-FIO00417.txt index 447081b95ca..32243b80683 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00417.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00417.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:223316 CH$LINK: KEGG C09538 CH$LINK: KNAPSACK C00003359 CH$LINK: NIKKAJI J86.051D -CH$LINK: PUBCHEM 11729 +CH$LINK: PUBCHEM CID:452191 CH$LINK: INCHIKEY BLUAFEHZUWYNDE-NNWCWBAJSA-N CH$LINK: COMPTOX DTXSID2040652 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00418.txt b/Fiocruz/MSBNK-Fiocruz-FIO00418.txt index 6aa3a51685f..bc75e3611de 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00418.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00418.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:223316 CH$LINK: KEGG C09538 CH$LINK: KNAPSACK C00003359 CH$LINK: NIKKAJI J86.051D -CH$LINK: PUBCHEM 11729 +CH$LINK: PUBCHEM CID:452191 CH$LINK: INCHIKEY BLUAFEHZUWYNDE-NNWCWBAJSA-N CH$LINK: COMPTOX DTXSID2040652 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00419.txt b/Fiocruz/MSBNK-Fiocruz-FIO00419.txt index 4d0c038aa86..a08f8a6b5cc 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00419.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00419.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:223316 CH$LINK: KEGG C09538 CH$LINK: KNAPSACK C00003359 CH$LINK: NIKKAJI J86.051D -CH$LINK: PUBCHEM 11729 +CH$LINK: PUBCHEM CID:452191 CH$LINK: INCHIKEY BLUAFEHZUWYNDE-NNWCWBAJSA-N CH$LINK: COMPTOX DTXSID2040652 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00425.txt b/Fiocruz/MSBNK-Fiocruz-FIO00425.txt index cca5325c26e..bc0a2e3caf3 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00425.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00425.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27882 CH$LINK: KEGG C07592 CH$LINK: KNAPSACK C00002327 CH$LINK: NIKKAJI J9.267C -CH$LINK: PUBCHEM 9794 +CH$LINK: PUBCHEM CID:6167 CH$LINK: INCHIKEY IAKHMKGGTNLKSZ-INIZCTEOSA-N CH$LINK: COMPTOX DTXSID5024845 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00426.txt b/Fiocruz/MSBNK-Fiocruz-FIO00426.txt index fcd98d43bd4..8eed0ceb8d1 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00426.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00426.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27882 CH$LINK: KEGG C07592 CH$LINK: KNAPSACK C00002327 CH$LINK: NIKKAJI J9.267C -CH$LINK: PUBCHEM 9794 +CH$LINK: PUBCHEM CID:6167 CH$LINK: INCHIKEY IAKHMKGGTNLKSZ-INIZCTEOSA-N CH$LINK: COMPTOX DTXSID5024845 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00427.txt b/Fiocruz/MSBNK-Fiocruz-FIO00427.txt index 06ee2c19d35..e6917cb36e9 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00427.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00427.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27882 CH$LINK: KEGG C07592 CH$LINK: KNAPSACK C00002327 CH$LINK: NIKKAJI J9.267C -CH$LINK: PUBCHEM 9794 +CH$LINK: PUBCHEM CID:6167 CH$LINK: INCHIKEY IAKHMKGGTNLKSZ-INIZCTEOSA-N CH$LINK: COMPTOX DTXSID5024845 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00428.txt b/Fiocruz/MSBNK-Fiocruz-FIO00428.txt index 41a18182536..cdfc5a1d5d6 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00428.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00428.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27882 CH$LINK: KEGG C07592 CH$LINK: KNAPSACK C00002327 CH$LINK: NIKKAJI J9.267C -CH$LINK: PUBCHEM 9794 +CH$LINK: PUBCHEM CID:6167 CH$LINK: INCHIKEY IAKHMKGGTNLKSZ-INIZCTEOSA-N CH$LINK: COMPTOX DTXSID5024845 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00429.txt b/Fiocruz/MSBNK-Fiocruz-FIO00429.txt index 0c4b27b3783..b712820d7af 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00429.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00429.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27882 CH$LINK: KEGG C07592 CH$LINK: KNAPSACK C00002327 CH$LINK: NIKKAJI J9.267C -CH$LINK: PUBCHEM 9794 +CH$LINK: PUBCHEM CID:6167 CH$LINK: INCHIKEY IAKHMKGGTNLKSZ-INIZCTEOSA-N CH$LINK: COMPTOX DTXSID5024845 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00430.txt b/Fiocruz/MSBNK-Fiocruz-FIO00430.txt index a9cac68e3de..15a78ad6bd8 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00430.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00430.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 33419-42-0 CH$LINK: CHEBI CHEBI:4911 CH$LINK: KEGG C01576 CH$LINK: NIKKAJI J3.178J -CH$LINK: PUBCHEM 4733 +CH$LINK: PUBCHEM CID:36462 CH$LINK: INCHIKEY VJJPUSNTGOMMGY-MRVIYFEKSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00431.txt b/Fiocruz/MSBNK-Fiocruz-FIO00431.txt index 026b209db68..40a4501b404 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00431.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00431.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 33419-42-0 CH$LINK: CHEBI CHEBI:4911 CH$LINK: KEGG C01576 CH$LINK: NIKKAJI J3.178J -CH$LINK: PUBCHEM 4733 +CH$LINK: PUBCHEM CID:36462 CH$LINK: INCHIKEY VJJPUSNTGOMMGY-MRVIYFEKSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00432.txt b/Fiocruz/MSBNK-Fiocruz-FIO00432.txt index a53063aa6fd..ceceb5ede01 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00432.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00432.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 33419-42-0 CH$LINK: CHEBI CHEBI:4911 CH$LINK: KEGG C01576 CH$LINK: NIKKAJI J3.178J -CH$LINK: PUBCHEM 4733 +CH$LINK: PUBCHEM CID:36462 CH$LINK: INCHIKEY VJJPUSNTGOMMGY-MRVIYFEKSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00433.txt b/Fiocruz/MSBNK-Fiocruz-FIO00433.txt index 95069e40896..7c75d8909ff 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00433.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00433.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 33419-42-0 CH$LINK: CHEBI CHEBI:4911 CH$LINK: KEGG C01576 CH$LINK: NIKKAJI J3.178J -CH$LINK: PUBCHEM 4733 +CH$LINK: PUBCHEM CID:36462 CH$LINK: INCHIKEY VJJPUSNTGOMMGY-MRVIYFEKSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00434.txt b/Fiocruz/MSBNK-Fiocruz-FIO00434.txt index 2862d74fa82..adcd1fdad37 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00434.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00434.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 33419-42-0 CH$LINK: CHEBI CHEBI:4911 CH$LINK: KEGG C01576 CH$LINK: NIKKAJI J3.178J -CH$LINK: PUBCHEM 4733 +CH$LINK: PUBCHEM CID:36462 CH$LINK: INCHIKEY VJJPUSNTGOMMGY-MRVIYFEKSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00435.txt b/Fiocruz/MSBNK-Fiocruz-FIO00435.txt index bfbef166e93..8fab20e0b46 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00435.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00435.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)1 CH$LINK: CAS 50-02-2 CH$LINK: KEGG C15643 CH$LINK: NIKKAJI J1.356K -CH$LINK: PUBCHEM 17396633 +CH$LINK: PUBCHEM CID:5743 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N CH$LINK: COMPTOX DTXSID3020384 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00436.txt b/Fiocruz/MSBNK-Fiocruz-FIO00436.txt index 254e763cee0..f093845d8ac 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00436.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00436.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)1 CH$LINK: CAS 50-02-2 CH$LINK: KEGG C15643 CH$LINK: NIKKAJI J1.356K -CH$LINK: PUBCHEM 17396633 +CH$LINK: PUBCHEM CID:5743 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N CH$LINK: COMPTOX DTXSID3020384 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00437.txt b/Fiocruz/MSBNK-Fiocruz-FIO00437.txt index ffe4ebf15c2..ec8c4e87fa7 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00437.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00437.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)1 CH$LINK: CAS 50-02-2 CH$LINK: KEGG C15643 CH$LINK: NIKKAJI J1.356K -CH$LINK: PUBCHEM 17396633 +CH$LINK: PUBCHEM CID:5743 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N CH$LINK: COMPTOX DTXSID3020384 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00438.txt b/Fiocruz/MSBNK-Fiocruz-FIO00438.txt index e95b6a78890..3d982c4a72d 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00438.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00438.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)1 CH$LINK: CAS 50-02-2 CH$LINK: KEGG C15643 CH$LINK: NIKKAJI J1.356K -CH$LINK: PUBCHEM 17396633 +CH$LINK: PUBCHEM CID:5743 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N CH$LINK: COMPTOX DTXSID3020384 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00439.txt b/Fiocruz/MSBNK-Fiocruz-FIO00439.txt index 8a79abb27a3..8cceb0aded9 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00439.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00439.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)1 CH$LINK: CAS 50-02-2 CH$LINK: KEGG C15643 CH$LINK: NIKKAJI J1.356K -CH$LINK: PUBCHEM 17396633 +CH$LINK: PUBCHEM CID:5743 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N CH$LINK: COMPTOX DTXSID3020384 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00460.txt b/Fiocruz/MSBNK-Fiocruz-FIO00460.txt index 5d2bba77825..8849f008c49 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00460.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00460.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12 CH$LINK: CAS 90-34-6 CH$LINK: KEGG D08420 CH$LINK: NIKKAJI J4.316H -CH$LINK: PUBCHEM 96025106 +CH$LINK: PUBCHEM CID:4908 CH$LINK: INCHIKEY INDBQLZJXZLFIT-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8023509 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00461.txt b/Fiocruz/MSBNK-Fiocruz-FIO00461.txt index 0eeda9526c8..3d8dfa679f4 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00461.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00461.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12 CH$LINK: CAS 90-34-6 CH$LINK: KEGG D08420 CH$LINK: NIKKAJI J4.316H -CH$LINK: PUBCHEM 96025106 +CH$LINK: PUBCHEM CID:4908 CH$LINK: INCHIKEY INDBQLZJXZLFIT-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8023509 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00462.txt b/Fiocruz/MSBNK-Fiocruz-FIO00462.txt index 710f61f4cdc..f1a4bd6d3ac 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00462.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00462.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12 CH$LINK: CAS 90-34-6 CH$LINK: KEGG D08420 CH$LINK: NIKKAJI J4.316H -CH$LINK: PUBCHEM 96025106 +CH$LINK: PUBCHEM CID:4908 CH$LINK: INCHIKEY INDBQLZJXZLFIT-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8023509 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00463.txt b/Fiocruz/MSBNK-Fiocruz-FIO00463.txt index 57cf3312b6a..327da7bd536 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00463.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00463.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12 CH$LINK: CAS 90-34-6 CH$LINK: KEGG D08420 CH$LINK: NIKKAJI J4.316H -CH$LINK: PUBCHEM 96025106 +CH$LINK: PUBCHEM CID:4908 CH$LINK: INCHIKEY INDBQLZJXZLFIT-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8023509 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00464.txt b/Fiocruz/MSBNK-Fiocruz-FIO00464.txt index ef96696ec53..934c41d5d1d 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00464.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00464.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12 CH$LINK: CAS 90-34-6 CH$LINK: KEGG D08420 CH$LINK: NIKKAJI J4.316H -CH$LINK: PUBCHEM 96025106 +CH$LINK: PUBCHEM CID:4908 CH$LINK: INCHIKEY INDBQLZJXZLFIT-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8023509 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00465.txt b/Fiocruz/MSBNK-Fiocruz-FIO00465.txt index 014574b1318..2ee9f41e827 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00465.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00465.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22 CH$LINK: CAS 83-89-6 CH$LINK: KEGG D08179 CH$LINK: NIKKAJI J3.877F -CH$LINK: PUBCHEM 96024869 +CH$LINK: PUBCHEM CID:237 CH$LINK: INCHIKEY GPKJTRJOBQGKQK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7022627 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00466.txt b/Fiocruz/MSBNK-Fiocruz-FIO00466.txt index 92bd80f1cf4..ca9b12f6405 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00466.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00466.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22 CH$LINK: CAS 83-89-6 CH$LINK: KEGG D08179 CH$LINK: NIKKAJI J3.877F -CH$LINK: PUBCHEM 96024869 +CH$LINK: PUBCHEM CID:237 CH$LINK: INCHIKEY GPKJTRJOBQGKQK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7022627 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00467.txt b/Fiocruz/MSBNK-Fiocruz-FIO00467.txt index cc354dfe813..8c1065f082d 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00467.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00467.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22 CH$LINK: CAS 83-89-6 CH$LINK: KEGG D08179 CH$LINK: NIKKAJI J3.877F -CH$LINK: PUBCHEM 96024869 +CH$LINK: PUBCHEM CID:237 CH$LINK: INCHIKEY GPKJTRJOBQGKQK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7022627 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00468.txt b/Fiocruz/MSBNK-Fiocruz-FIO00468.txt index 3b061fe12bd..08428458852 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00468.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00468.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22 CH$LINK: CAS 83-89-6 CH$LINK: KEGG D08179 CH$LINK: NIKKAJI J3.877F -CH$LINK: PUBCHEM 96024869 +CH$LINK: PUBCHEM CID:237 CH$LINK: INCHIKEY GPKJTRJOBQGKQK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7022627 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00469.txt b/Fiocruz/MSBNK-Fiocruz-FIO00469.txt index fdaeca7dea2..7aaaaf7f303 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00469.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00469.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22 CH$LINK: CAS 83-89-6 CH$LINK: KEGG D08179 CH$LINK: NIKKAJI J3.877F -CH$LINK: PUBCHEM 96024869 +CH$LINK: PUBCHEM CID:237 CH$LINK: INCHIKEY GPKJTRJOBQGKQK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7022627 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00470.txt b/Fiocruz/MSBNK-Fiocruz-FIO00470.txt index 5954edabe18..182d229a069 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00470.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00470.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22 CH$LINK: CAS 83-89-6 CH$LINK: KEGG D08179 CH$LINK: NIKKAJI J3.877F -CH$LINK: PUBCHEM 96024869 +CH$LINK: PUBCHEM CID:237 CH$LINK: INCHIKEY GPKJTRJOBQGKQK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7022627 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00471.txt b/Fiocruz/MSBNK-Fiocruz-FIO00471.txt index 28e8f02794d..20b8bbaa8e0 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00471.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00471.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22 CH$LINK: CAS 83-89-6 CH$LINK: KEGG D08179 CH$LINK: NIKKAJI J3.877F -CH$LINK: PUBCHEM 96024869 +CH$LINK: PUBCHEM CID:237 CH$LINK: INCHIKEY GPKJTRJOBQGKQK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7022627 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00472.txt b/Fiocruz/MSBNK-Fiocruz-FIO00472.txt index 1ec33f64f25..871de9c6ccd 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00472.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00472.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22 CH$LINK: CAS 83-89-6 CH$LINK: KEGG D08179 CH$LINK: NIKKAJI J3.877F -CH$LINK: PUBCHEM 96024869 +CH$LINK: PUBCHEM CID:237 CH$LINK: INCHIKEY GPKJTRJOBQGKQK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7022627 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00473.txt b/Fiocruz/MSBNK-Fiocruz-FIO00473.txt index 5abf9c01f93..b6473e7455c 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00473.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00473.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-1 CH$LINK: CAS 50-48-6 CH$LINK: KEGG D07448 CH$LINK: NIKKAJI J4.103C -CH$LINK: PUBCHEM 51091779 +CH$LINK: PUBCHEM CID:2160 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7022594 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00474.txt b/Fiocruz/MSBNK-Fiocruz-FIO00474.txt index 42bc041a0c4..9b23c73ac1f 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00474.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00474.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-1 CH$LINK: CAS 50-48-6 CH$LINK: KEGG D07448 CH$LINK: NIKKAJI J4.103C -CH$LINK: PUBCHEM 51091779 +CH$LINK: PUBCHEM CID:2160 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7022594 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00475.txt b/Fiocruz/MSBNK-Fiocruz-FIO00475.txt index e9f07d55a92..37f36a1d1dd 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00475.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00475.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-1 CH$LINK: CAS 50-48-6 CH$LINK: KEGG D07448 CH$LINK: NIKKAJI J4.103C -CH$LINK: PUBCHEM 51091779 +CH$LINK: PUBCHEM CID:2160 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7022594 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00476.txt b/Fiocruz/MSBNK-Fiocruz-FIO00476.txt index 8e42b242bfc..d6b7209f937 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00476.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00476.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-1 CH$LINK: CAS 50-48-6 CH$LINK: KEGG D07448 CH$LINK: NIKKAJI J4.103C -CH$LINK: PUBCHEM 51091779 +CH$LINK: PUBCHEM CID:2160 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7022594 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00477.txt b/Fiocruz/MSBNK-Fiocruz-FIO00477.txt index 2cdd7a5a842..e12bb09b9a9 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00477.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00477.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-1 CH$LINK: CAS 50-48-6 CH$LINK: KEGG D07448 CH$LINK: NIKKAJI J4.103C -CH$LINK: PUBCHEM 51091779 +CH$LINK: PUBCHEM CID:2160 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7022594 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00493.txt b/Fiocruz/MSBNK-Fiocruz-FIO00493.txt index c7f68450165..362b2646c51 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00493.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00493.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27510 CH$LINK: KEGG C09315 CH$LINK: KNAPSACK C00002503 CH$LINK: NIKKAJI J4.673F -CH$LINK: PUBCHEM 11506 +CH$LINK: PUBCHEM CID:5281426 CH$LINK: INCHIKEY ORHBXUUXSCNDEV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5052626 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00494.txt b/Fiocruz/MSBNK-Fiocruz-FIO00494.txt index 289058f3780..837161e0f03 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00494.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00494.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27510 CH$LINK: KEGG C09315 CH$LINK: KNAPSACK C00002503 CH$LINK: NIKKAJI J4.673F -CH$LINK: PUBCHEM 11506 +CH$LINK: PUBCHEM CID:5281426 CH$LINK: INCHIKEY ORHBXUUXSCNDEV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5052626 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00495.txt b/Fiocruz/MSBNK-Fiocruz-FIO00495.txt index 716602d61bf..60addd45eee 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00495.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00495.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27510 CH$LINK: KEGG C09315 CH$LINK: KNAPSACK C00002503 CH$LINK: NIKKAJI J4.673F -CH$LINK: PUBCHEM 11506 +CH$LINK: PUBCHEM CID:5281426 CH$LINK: INCHIKEY ORHBXUUXSCNDEV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5052626 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00496.txt b/Fiocruz/MSBNK-Fiocruz-FIO00496.txt index 5d9b6c39c18..669c8503b59 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00496.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00496.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27510 CH$LINK: KEGG C09315 CH$LINK: KNAPSACK C00002503 CH$LINK: NIKKAJI J4.673F -CH$LINK: PUBCHEM 11506 +CH$LINK: PUBCHEM CID:5281426 CH$LINK: INCHIKEY ORHBXUUXSCNDEV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5052626 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00497.txt b/Fiocruz/MSBNK-Fiocruz-FIO00497.txt index de7210b0800..3245899f8da 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00497.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00497.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27510 CH$LINK: KEGG C09315 CH$LINK: KNAPSACK C00002503 CH$LINK: NIKKAJI J4.673F -CH$LINK: PUBCHEM 11506 +CH$LINK: PUBCHEM CID:5281426 CH$LINK: INCHIKEY ORHBXUUXSCNDEV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5052626 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00498.txt b/Fiocruz/MSBNK-Fiocruz-FIO00498.txt index 7fc37a6b36f..b5cb27bf8ea 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00498.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00498.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27510 CH$LINK: KEGG C09315 CH$LINK: KNAPSACK C00002503 CH$LINK: NIKKAJI J4.673F -CH$LINK: PUBCHEM 11506 +CH$LINK: PUBCHEM CID:5281426 CH$LINK: INCHIKEY ORHBXUUXSCNDEV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5052626 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00499.txt b/Fiocruz/MSBNK-Fiocruz-FIO00499.txt index b2f512fa0ad..20fbd7a560e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00499.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00499.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27510 CH$LINK: KEGG C09315 CH$LINK: KNAPSACK C00002503 CH$LINK: NIKKAJI J4.673F -CH$LINK: PUBCHEM 11506 +CH$LINK: PUBCHEM CID:5281426 CH$LINK: INCHIKEY ORHBXUUXSCNDEV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5052626 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00500.txt b/Fiocruz/MSBNK-Fiocruz-FIO00500.txt index 6ae92803410..5811185893e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00500.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00500.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27510 CH$LINK: KEGG C09315 CH$LINK: KNAPSACK C00002503 CH$LINK: NIKKAJI J4.673F -CH$LINK: PUBCHEM 11506 +CH$LINK: PUBCHEM CID:5281426 CH$LINK: INCHIKEY ORHBXUUXSCNDEV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5052626 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00501.txt b/Fiocruz/MSBNK-Fiocruz-FIO00501.txt index c0646e0235f..1bb8674c8f9 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00501.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00501.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27510 CH$LINK: KEGG C09315 CH$LINK: KNAPSACK C00002503 CH$LINK: NIKKAJI J4.673F -CH$LINK: PUBCHEM 11506 +CH$LINK: PUBCHEM CID:5281426 CH$LINK: INCHIKEY ORHBXUUXSCNDEV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5052626 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00502.txt b/Fiocruz/MSBNK-Fiocruz-FIO00502.txt index 1ec3219f094..b508df20e94 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00502.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00502.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:4917 CH$LINK: KEGG C10453 CH$LINK: KNAPSACK C00000619 CH$LINK: NIKKAJI J3.977B -CH$LINK: PUBCHEM 12636 +CH$LINK: PUBCHEM CID:3314 CH$LINK: INCHIKEY RRAFCDWBNXTKKO-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9020617 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00503.txt b/Fiocruz/MSBNK-Fiocruz-FIO00503.txt index 0032e49549d..fbf6275465a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00503.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00503.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:4917 CH$LINK: KEGG C10453 CH$LINK: KNAPSACK C00000619 CH$LINK: NIKKAJI J3.977B -CH$LINK: PUBCHEM 12636 +CH$LINK: PUBCHEM CID:3314 CH$LINK: INCHIKEY RRAFCDWBNXTKKO-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9020617 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00504.txt b/Fiocruz/MSBNK-Fiocruz-FIO00504.txt index b051d76669b..62e1ed6fc2f 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00504.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00504.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:4917 CH$LINK: KEGG C10453 CH$LINK: KNAPSACK C00000619 CH$LINK: NIKKAJI J3.977B -CH$LINK: PUBCHEM 12636 +CH$LINK: PUBCHEM CID:3314 CH$LINK: INCHIKEY RRAFCDWBNXTKKO-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9020617 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00505.txt b/Fiocruz/MSBNK-Fiocruz-FIO00505.txt index 6b0171dc8ee..dc751ed9f73 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00505.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00505.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:4917 CH$LINK: KEGG C10453 CH$LINK: KNAPSACK C00000619 CH$LINK: NIKKAJI J3.977B -CH$LINK: PUBCHEM 12636 +CH$LINK: PUBCHEM CID:3314 CH$LINK: INCHIKEY RRAFCDWBNXTKKO-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9020617 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00506.txt b/Fiocruz/MSBNK-Fiocruz-FIO00506.txt index ab8efbacca1..0f47e34728e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00506.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00506.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:4917 CH$LINK: KEGG C10453 CH$LINK: KNAPSACK C00000619 CH$LINK: NIKKAJI J3.977B -CH$LINK: PUBCHEM 12636 +CH$LINK: PUBCHEM CID:3314 CH$LINK: INCHIKEY RRAFCDWBNXTKKO-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9020617 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00507.txt b/Fiocruz/MSBNK-Fiocruz-FIO00507.txt index f6cb5c46177..32fb5f7df51 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00507.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00507.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 119-84-6 CH$LINK: CHEBI CHEBI:16151 CH$LINK: KEGG C02274 CH$LINK: NIKKAJI J36.832F -CH$LINK: PUBCHEM 5334 +CH$LINK: PUBCHEM CID:660 CH$LINK: INCHIKEY VMUXSMXIQBNMGZ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2020474 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00508.txt b/Fiocruz/MSBNK-Fiocruz-FIO00508.txt index 197995621d9..142b73af412 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00508.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00508.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 119-84-6 CH$LINK: CHEBI CHEBI:16151 CH$LINK: KEGG C02274 CH$LINK: NIKKAJI J36.832F -CH$LINK: PUBCHEM 5334 +CH$LINK: PUBCHEM CID:660 CH$LINK: INCHIKEY VMUXSMXIQBNMGZ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2020474 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00509.txt b/Fiocruz/MSBNK-Fiocruz-FIO00509.txt index ce1842a1de4..72274f04003 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00509.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00509.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 119-84-6 CH$LINK: CHEBI CHEBI:16151 CH$LINK: KEGG C02274 CH$LINK: NIKKAJI J36.832F -CH$LINK: PUBCHEM 5334 +CH$LINK: PUBCHEM CID:660 CH$LINK: INCHIKEY VMUXSMXIQBNMGZ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2020474 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00510.txt b/Fiocruz/MSBNK-Fiocruz-FIO00510.txt index 41e256ede26..ffc5c07c78a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00510.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00510.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27539 CH$LINK: KEGG C11129 CH$LINK: KNAPSACK C00026981 CH$LINK: NIKKAJI J4.342G -CH$LINK: PUBCHEM 13311 +CH$LINK: PUBCHEM CID:7054 CH$LINK: INCHIKEY JXDYKVIHCLTXOP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3038694 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00511.txt b/Fiocruz/MSBNK-Fiocruz-FIO00511.txt index fd868ebd628..f8ba3f3cd75 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00511.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00511.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27539 CH$LINK: KEGG C11129 CH$LINK: KNAPSACK C00026981 CH$LINK: NIKKAJI J4.342G -CH$LINK: PUBCHEM 13311 +CH$LINK: PUBCHEM CID:7054 CH$LINK: INCHIKEY JXDYKVIHCLTXOP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3038694 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00512.txt b/Fiocruz/MSBNK-Fiocruz-FIO00512.txt index 5e070f28f4b..c528fa7a2d1 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00512.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00512.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27539 CH$LINK: KEGG C11129 CH$LINK: KNAPSACK C00026981 CH$LINK: NIKKAJI J4.342G -CH$LINK: PUBCHEM 13311 +CH$LINK: PUBCHEM CID:7054 CH$LINK: INCHIKEY JXDYKVIHCLTXOP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3038694 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00513.txt b/Fiocruz/MSBNK-Fiocruz-FIO00513.txt index f7581098a9f..f7a643fa353 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00513.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00513.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27539 CH$LINK: KEGG C11129 CH$LINK: KNAPSACK C00026981 CH$LINK: NIKKAJI J4.342G -CH$LINK: PUBCHEM 13311 +CH$LINK: PUBCHEM CID:7054 CH$LINK: INCHIKEY JXDYKVIHCLTXOP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3038694 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00514.txt b/Fiocruz/MSBNK-Fiocruz-FIO00514.txt index 10f62f6dac2..bdc4723c7c7 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00514.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00514.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27539 CH$LINK: KEGG C11129 CH$LINK: KNAPSACK C00026981 CH$LINK: NIKKAJI J4.342G -CH$LINK: PUBCHEM 13311 +CH$LINK: PUBCHEM CID:7054 CH$LINK: INCHIKEY JXDYKVIHCLTXOP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3038694 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00515.txt b/Fiocruz/MSBNK-Fiocruz-FIO00515.txt index 30b47daa14a..a3b8d49fb6a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00515.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00515.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15940 CH$LINK: KEGG C00253 CH$LINK: KNAPSACK C00000208 CH$LINK: NIKKAJI J2.809F -CH$LINK: PUBCHEM 3552 +CH$LINK: PUBCHEM CID:938 CH$LINK: INCHIKEY PVNIIMVLHYAWGP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1020932 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00516.txt b/Fiocruz/MSBNK-Fiocruz-FIO00516.txt index 919746578fa..be1ab66eadb 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00516.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00516.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15940 CH$LINK: KEGG C00253 CH$LINK: KNAPSACK C00000208 CH$LINK: NIKKAJI J2.809F -CH$LINK: PUBCHEM 3552 +CH$LINK: PUBCHEM CID:938 CH$LINK: INCHIKEY PVNIIMVLHYAWGP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1020932 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00517.txt b/Fiocruz/MSBNK-Fiocruz-FIO00517.txt index 58c1bbbe94d..c91e7d558ce 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00517.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00517.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15940 CH$LINK: KEGG C00253 CH$LINK: KNAPSACK C00000208 CH$LINK: NIKKAJI J2.809F -CH$LINK: PUBCHEM 3552 +CH$LINK: PUBCHEM CID:938 CH$LINK: INCHIKEY PVNIIMVLHYAWGP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1020932 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00518.txt b/Fiocruz/MSBNK-Fiocruz-FIO00518.txt index 63fcabf92a6..305f311baa6 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00518.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00518.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15940 CH$LINK: KEGG C00253 CH$LINK: KNAPSACK C00000208 CH$LINK: NIKKAJI J2.809F -CH$LINK: PUBCHEM 3552 +CH$LINK: PUBCHEM CID:938 CH$LINK: INCHIKEY PVNIIMVLHYAWGP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1020932 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00519.txt b/Fiocruz/MSBNK-Fiocruz-FIO00519.txt index f08fc4d8a02..02a33ce09c7 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00519.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00519.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15940 CH$LINK: KEGG C00253 CH$LINK: KNAPSACK C00000208 CH$LINK: NIKKAJI J2.809F -CH$LINK: PUBCHEM 3552 +CH$LINK: PUBCHEM CID:938 CH$LINK: INCHIKEY PVNIIMVLHYAWGP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1020932 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00525.txt b/Fiocruz/MSBNK-Fiocruz-FIO00525.txt index ae44875a704..16345669d23 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00525.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00525.txt @@ -13,7 +13,7 @@ CH$SMILES: [H]N(C=3)c(c2C(=S)N3)n(cn2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)= CH$IUPAC: InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1 CH$LINK: CAS 53-83-8 CH$LINK: CHEMSPIDER 2298861 -CH$LINK: PUBCHEM 5184161 +CH$LINK: PUBCHEM CID:5184161 CH$LINK: INCHIKEY ZKRFOXLVOKTUTA-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID80926618 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00526.txt b/Fiocruz/MSBNK-Fiocruz-FIO00526.txt index e8efc64cc94..a4cae84a479 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00526.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00526.txt @@ -13,7 +13,7 @@ CH$SMILES: [H]N(C=3)c(c2C(=S)N3)n(cn2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)= CH$IUPAC: InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1 CH$LINK: CAS 53-83-8 CH$LINK: CHEMSPIDER 2298861 -CH$LINK: PUBCHEM 5184161 +CH$LINK: PUBCHEM CID:5184161 CH$LINK: INCHIKEY ZKRFOXLVOKTUTA-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID80926618 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00527.txt b/Fiocruz/MSBNK-Fiocruz-FIO00527.txt index 3036c9e3c95..e3256d5d350 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00527.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00527.txt @@ -13,7 +13,7 @@ CH$SMILES: [H]N(C=3)c(c2C(=S)N3)n(cn2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)= CH$IUPAC: InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1 CH$LINK: CAS 53-83-8 CH$LINK: CHEMSPIDER 2298861 -CH$LINK: PUBCHEM 5184161 +CH$LINK: PUBCHEM CID:5184161 CH$LINK: INCHIKEY ZKRFOXLVOKTUTA-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID80926618 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00528.txt b/Fiocruz/MSBNK-Fiocruz-FIO00528.txt index 87714a6b726..baeb3ee0ac8 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00528.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00528.txt @@ -13,7 +13,7 @@ CH$SMILES: [H]N(C=3)c(c2C(=S)N3)n(cn2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)= CH$IUPAC: InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1 CH$LINK: CAS 53-83-8 CH$LINK: CHEMSPIDER 2298861 -CH$LINK: PUBCHEM 5184161 +CH$LINK: PUBCHEM CID:5184161 CH$LINK: INCHIKEY ZKRFOXLVOKTUTA-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID80926618 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00529.txt b/Fiocruz/MSBNK-Fiocruz-FIO00529.txt index 756e3f07776..3efa4d1f228 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00529.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00529.txt @@ -13,7 +13,7 @@ CH$SMILES: [H]N(C=3)c(c2C(=S)N3)n(cn2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)= CH$IUPAC: InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1 CH$LINK: CAS 53-83-8 CH$LINK: CHEMSPIDER 2298861 -CH$LINK: PUBCHEM 5184161 +CH$LINK: PUBCHEM CID:5184161 CH$LINK: INCHIKEY ZKRFOXLVOKTUTA-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID80926618 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00535.txt b/Fiocruz/MSBNK-Fiocruz-FIO00535.txt index d27a25b3a5a..137144c95de 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00535.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00535.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:45863 CH$LINK: KEGG C07394 CH$LINK: KNAPSACK C00002365 CH$LINK: NIKKAJI J17.834I -CH$LINK: PUBCHEM 9598 +CH$LINK: PUBCHEM CID:441276 CH$LINK: INCHIKEY RCINICONZNJXQF-VAZQATRQSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00536.txt b/Fiocruz/MSBNK-Fiocruz-FIO00536.txt index ebc36c229f8..8438d8d76e3 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00536.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00536.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:45863 CH$LINK: KEGG C07394 CH$LINK: KNAPSACK C00002365 CH$LINK: NIKKAJI J17.834I -CH$LINK: PUBCHEM 9598 +CH$LINK: PUBCHEM CID:441276 CH$LINK: INCHIKEY RCINICONZNJXQF-VAZQATRQSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00537.txt b/Fiocruz/MSBNK-Fiocruz-FIO00537.txt index ea984be225c..8bd41479324 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00537.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00537.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:45863 CH$LINK: KEGG C07394 CH$LINK: KNAPSACK C00002365 CH$LINK: NIKKAJI J17.834I -CH$LINK: PUBCHEM 9598 +CH$LINK: PUBCHEM CID:441276 CH$LINK: INCHIKEY RCINICONZNJXQF-VAZQATRQSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00538.txt b/Fiocruz/MSBNK-Fiocruz-FIO00538.txt index d98e25b716f..10f296257d6 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00538.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00538.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:45863 CH$LINK: KEGG C07394 CH$LINK: KNAPSACK C00002365 CH$LINK: NIKKAJI J17.834I -CH$LINK: PUBCHEM 9598 +CH$LINK: PUBCHEM CID:441276 CH$LINK: INCHIKEY RCINICONZNJXQF-VAZQATRQSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00539.txt b/Fiocruz/MSBNK-Fiocruz-FIO00539.txt index 37edfff61f6..0c624478e4b 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00539.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00539.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:45863 CH$LINK: KEGG C07394 CH$LINK: KNAPSACK C00002365 CH$LINK: NIKKAJI J17.834I -CH$LINK: PUBCHEM 9598 +CH$LINK: PUBCHEM CID:441276 CH$LINK: INCHIKEY RCINICONZNJXQF-VAZQATRQSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00540.txt b/Fiocruz/MSBNK-Fiocruz-FIO00540.txt index cfa372fec99..8bac5245edd 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00540.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00540.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 66575-29-9 CH$LINK: KEGG C09076 CH$LINK: KNAPSACK C00003416 CH$LINK: NIKKAJI J22.273I -CH$LINK: PUBCHEM 11268 +CH$LINK: PUBCHEM CID:47936 CH$LINK: INCHIKEY OHCQJHSOBUTRHG-KGGHGJDLSA-N CH$LINK: COMPTOX DTXSID8040484 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00541.txt b/Fiocruz/MSBNK-Fiocruz-FIO00541.txt index 2a094fcfc04..7237d336529 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00541.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00541.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 66575-29-9 CH$LINK: KEGG C09076 CH$LINK: KNAPSACK C00003416 CH$LINK: NIKKAJI J22.273I -CH$LINK: PUBCHEM 11268 +CH$LINK: PUBCHEM CID:47936 CH$LINK: INCHIKEY OHCQJHSOBUTRHG-KGGHGJDLSA-N CH$LINK: COMPTOX DTXSID8040484 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00542.txt b/Fiocruz/MSBNK-Fiocruz-FIO00542.txt index ffe7f0c5b6b..b20a84f97ff 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00542.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00542.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 66575-29-9 CH$LINK: KEGG C09076 CH$LINK: KNAPSACK C00003416 CH$LINK: NIKKAJI J22.273I -CH$LINK: PUBCHEM 11268 +CH$LINK: PUBCHEM CID:47936 CH$LINK: INCHIKEY OHCQJHSOBUTRHG-KGGHGJDLSA-N CH$LINK: COMPTOX DTXSID8040484 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00543.txt b/Fiocruz/MSBNK-Fiocruz-FIO00543.txt index a0b07aebf3d..2b30f3b4c7c 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00543.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00543.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 66575-29-9 CH$LINK: KEGG C09076 CH$LINK: KNAPSACK C00003416 CH$LINK: NIKKAJI J22.273I -CH$LINK: PUBCHEM 11268 +CH$LINK: PUBCHEM CID:47936 CH$LINK: INCHIKEY OHCQJHSOBUTRHG-KGGHGJDLSA-N CH$LINK: COMPTOX DTXSID8040484 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00568.txt b/Fiocruz/MSBNK-Fiocruz-FIO00568.txt index e7a117dbe17..79df1005003 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00568.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00568.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27732 CH$LINK: KEGG C07481 CH$LINK: KNAPSACK C00001492 CH$LINK: NIKKAJI J2.330B -CH$LINK: PUBCHEM 9684 +CH$LINK: PUBCHEM CID:2519 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0020232 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00569.txt b/Fiocruz/MSBNK-Fiocruz-FIO00569.txt index ead70a9b310..9e80b102128 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00569.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00569.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27732 CH$LINK: KEGG C07481 CH$LINK: KNAPSACK C00001492 CH$LINK: NIKKAJI J2.330B -CH$LINK: PUBCHEM 9684 +CH$LINK: PUBCHEM CID:2519 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0020232 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00570.txt b/Fiocruz/MSBNK-Fiocruz-FIO00570.txt index d40184ef809..272964be327 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00570.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00570.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27732 CH$LINK: KEGG C07481 CH$LINK: KNAPSACK C00001492 CH$LINK: NIKKAJI J2.330B -CH$LINK: PUBCHEM 9684 +CH$LINK: PUBCHEM CID:2519 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0020232 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00571.txt b/Fiocruz/MSBNK-Fiocruz-FIO00571.txt index 18f8fa3d15b..24ecb71f32a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00571.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00571.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27732 CH$LINK: KEGG C07481 CH$LINK: KNAPSACK C00001492 CH$LINK: NIKKAJI J2.330B -CH$LINK: PUBCHEM 9684 +CH$LINK: PUBCHEM CID:2519 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0020232 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00572.txt b/Fiocruz/MSBNK-Fiocruz-FIO00572.txt index 11b378f0d97..80438020f2e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00572.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00572.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27732 CH$LINK: KEGG C07481 CH$LINK: KNAPSACK C00001492 CH$LINK: NIKKAJI J2.330B -CH$LINK: PUBCHEM 9684 +CH$LINK: PUBCHEM CID:2519 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0020232 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00578.txt b/Fiocruz/MSBNK-Fiocruz-FIO00578.txt index 32b855dbe1c..7b70c78eba4 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00578.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00578.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17558 CH$LINK: KEGG C01750 CH$LINK: KNAPSACK C00005374 CH$LINK: NIKKAJI J1.578D -CH$LINK: PUBCHEM 4883 +CH$LINK: PUBCHEM CID:5280459 CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-HQBVPOQASA-N CH$LINK: COMPTOX DTXSID50200230 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00579.txt b/Fiocruz/MSBNK-Fiocruz-FIO00579.txt index 55dfd9deff2..06aa6e430fa 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00579.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00579.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17558 CH$LINK: KEGG C01750 CH$LINK: KNAPSACK C00005374 CH$LINK: NIKKAJI J1.578D -CH$LINK: PUBCHEM 4883 +CH$LINK: PUBCHEM CID:5280459 CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-HQBVPOQASA-N CH$LINK: COMPTOX DTXSID50200230 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00580.txt b/Fiocruz/MSBNK-Fiocruz-FIO00580.txt index 29b0547e385..83ab733b1df 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00580.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00580.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17558 CH$LINK: KEGG C01750 CH$LINK: KNAPSACK C00005374 CH$LINK: NIKKAJI J1.578D -CH$LINK: PUBCHEM 4883 +CH$LINK: PUBCHEM CID:5280459 CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-HQBVPOQASA-N CH$LINK: COMPTOX DTXSID50200230 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00581.txt b/Fiocruz/MSBNK-Fiocruz-FIO00581.txt index 5388e2c0b93..7e0b7c267db 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00581.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00581.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17558 CH$LINK: KEGG C01750 CH$LINK: KNAPSACK C00005374 CH$LINK: NIKKAJI J1.578D -CH$LINK: PUBCHEM 4883 +CH$LINK: PUBCHEM CID:5280459 CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-HQBVPOQASA-N CH$LINK: COMPTOX DTXSID50200230 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00582.txt b/Fiocruz/MSBNK-Fiocruz-FIO00582.txt index 39a8efbf5e3..06d26dd8841 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00582.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00582.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17558 CH$LINK: KEGG C01750 CH$LINK: KNAPSACK C00005374 CH$LINK: NIKKAJI J1.578D -CH$LINK: PUBCHEM 4883 +CH$LINK: PUBCHEM CID:5280459 CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-HQBVPOQASA-N CH$LINK: COMPTOX DTXSID50200230 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00583.txt b/Fiocruz/MSBNK-Fiocruz-FIO00583.txt index fca48884a40..a81835091dc 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00583.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00583.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17558 CH$LINK: KEGG C01750 CH$LINK: KNAPSACK C00005374 CH$LINK: NIKKAJI J1.578D -CH$LINK: PUBCHEM 4883 +CH$LINK: PUBCHEM CID:5280459 CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-HQBVPOQASA-N CH$LINK: COMPTOX DTXSID50200230 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00584.txt b/Fiocruz/MSBNK-Fiocruz-FIO00584.txt index 4b2d569513b..a1e05a83b8d 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00584.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00584.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17558 CH$LINK: KEGG C01750 CH$LINK: KNAPSACK C00005374 CH$LINK: NIKKAJI J1.578D -CH$LINK: PUBCHEM 4883 +CH$LINK: PUBCHEM CID:5280459 CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-HQBVPOQASA-N CH$LINK: COMPTOX DTXSID50200230 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00585.txt b/Fiocruz/MSBNK-Fiocruz-FIO00585.txt index 6996f162988..471ea6c5c11 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00585.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00585.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17558 CH$LINK: KEGG C01750 CH$LINK: KNAPSACK C00005374 CH$LINK: NIKKAJI J1.578D -CH$LINK: PUBCHEM 4883 +CH$LINK: PUBCHEM CID:5280459 CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-HQBVPOQASA-N CH$LINK: COMPTOX DTXSID50200230 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00586.txt b/Fiocruz/MSBNK-Fiocruz-FIO00586.txt index 490827c6e83..162669fac39 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00586.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00586.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17558 CH$LINK: KEGG C01750 CH$LINK: KNAPSACK C00005374 CH$LINK: NIKKAJI J1.578D -CH$LINK: PUBCHEM 4883 +CH$LINK: PUBCHEM CID:5280459 CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-HQBVPOQASA-N CH$LINK: COMPTOX DTXSID50200230 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00587.txt b/Fiocruz/MSBNK-Fiocruz-FIO00587.txt index 350ef0547f5..0e92b3cacac 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00587.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00587.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17558 CH$LINK: KEGG C01750 CH$LINK: KNAPSACK C00005374 CH$LINK: NIKKAJI J1.578D -CH$LINK: PUBCHEM 4883 +CH$LINK: PUBCHEM CID:5280459 CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-HQBVPOQASA-N CH$LINK: COMPTOX DTXSID50200230 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00638.txt b/Fiocruz/MSBNK-Fiocruz-FIO00638.txt index 94ac27f678e..d0be5c9cb48 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00638.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00638.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16946 CH$LINK: CHEMSPIDER 823 CH$LINK: KEGG C00328 CH$LINK: NIKKAJI J208.656E -CH$LINK: PUBCHEM 3622 +CH$LINK: PUBCHEM CID:161166 CH$LINK: INCHIKEY YGPSJZOEDVAXAB-QMMMGPOBSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00639.txt b/Fiocruz/MSBNK-Fiocruz-FIO00639.txt index 93ab6f74dd8..febd0c87a11 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00639.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00639.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16946 CH$LINK: CHEMSPIDER 823 CH$LINK: KEGG C00328 CH$LINK: NIKKAJI J208.656E -CH$LINK: PUBCHEM 3622 +CH$LINK: PUBCHEM CID:161166 CH$LINK: INCHIKEY YGPSJZOEDVAXAB-QMMMGPOBSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00640.txt b/Fiocruz/MSBNK-Fiocruz-FIO00640.txt index 0016bb1832a..31d5f2952b7 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00640.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00640.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16946 CH$LINK: CHEMSPIDER 823 CH$LINK: KEGG C00328 CH$LINK: NIKKAJI J208.656E -CH$LINK: PUBCHEM 3622 +CH$LINK: PUBCHEM CID:161166 CH$LINK: INCHIKEY YGPSJZOEDVAXAB-QMMMGPOBSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00641.txt b/Fiocruz/MSBNK-Fiocruz-FIO00641.txt index 0dc95e5b2aa..9471998bce4 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00641.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00641.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16946 CH$LINK: CHEMSPIDER 823 CH$LINK: KEGG C00328 CH$LINK: NIKKAJI J208.656E -CH$LINK: PUBCHEM 3622 +CH$LINK: PUBCHEM CID:161166 CH$LINK: INCHIKEY YGPSJZOEDVAXAB-QMMMGPOBSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00642.txt b/Fiocruz/MSBNK-Fiocruz-FIO00642.txt index 941bb0aff57..61e24294a2b 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00642.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00642.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16946 CH$LINK: CHEMSPIDER 823 CH$LINK: KEGG C00328 CH$LINK: NIKKAJI J208.656E -CH$LINK: PUBCHEM 3622 +CH$LINK: PUBCHEM CID:161166 CH$LINK: INCHIKEY YGPSJZOEDVAXAB-QMMMGPOBSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00643.txt b/Fiocruz/MSBNK-Fiocruz-FIO00643.txt index aa41816e9d9..2af3cf5f1e6 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00643.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00643.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 3712 CH$LINK: KEGG C01717 CH$LINK: KNAPSACK C00026453 CH$LINK: NIKKAJI J6.059C -CH$LINK: PUBCHEM 4854 +CH$LINK: PUBCHEM CID:3845 CH$LINK: INCHIKEY HCZHHEIFKROPDY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075417 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00644.txt b/Fiocruz/MSBNK-Fiocruz-FIO00644.txt index 6e5b6238a50..1d7e7608c86 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00644.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00644.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 3712 CH$LINK: KEGG C01717 CH$LINK: KNAPSACK C00026453 CH$LINK: NIKKAJI J6.059C -CH$LINK: PUBCHEM 4854 +CH$LINK: PUBCHEM CID:3845 CH$LINK: INCHIKEY HCZHHEIFKROPDY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075417 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00645.txt b/Fiocruz/MSBNK-Fiocruz-FIO00645.txt index c7c7267f0fc..97736753ee2 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00645.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00645.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 3712 CH$LINK: KEGG C01717 CH$LINK: KNAPSACK C00026453 CH$LINK: NIKKAJI J6.059C -CH$LINK: PUBCHEM 4854 +CH$LINK: PUBCHEM CID:3845 CH$LINK: INCHIKEY HCZHHEIFKROPDY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075417 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00646.txt b/Fiocruz/MSBNK-Fiocruz-FIO00646.txt index 049fc042a8a..5ce42d197cf 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00646.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00646.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 3712 CH$LINK: KEGG C01717 CH$LINK: KNAPSACK C00026453 CH$LINK: NIKKAJI J6.059C -CH$LINK: PUBCHEM 4854 +CH$LINK: PUBCHEM CID:3845 CH$LINK: INCHIKEY HCZHHEIFKROPDY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075417 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00647.txt b/Fiocruz/MSBNK-Fiocruz-FIO00647.txt index aec74005645..54d63d1b468 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00647.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00647.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 3712 CH$LINK: KEGG C01717 CH$LINK: KNAPSACK C00026453 CH$LINK: NIKKAJI J6.059C -CH$LINK: PUBCHEM 4854 +CH$LINK: PUBCHEM CID:3845 CH$LINK: INCHIKEY HCZHHEIFKROPDY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075417 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00648.txt b/Fiocruz/MSBNK-Fiocruz-FIO00648.txt index 45bb79187b3..4037db52978 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00648.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00648.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 3712 CH$LINK: KEGG C01717 CH$LINK: KNAPSACK C00026453 CH$LINK: NIKKAJI J6.059C -CH$LINK: PUBCHEM 4854 +CH$LINK: PUBCHEM CID:3845 CH$LINK: INCHIKEY HCZHHEIFKROPDY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075417 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00649.txt b/Fiocruz/MSBNK-Fiocruz-FIO00649.txt index 60b67e715fa..95a3c974c63 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00649.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00649.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 3712 CH$LINK: KEGG C01717 CH$LINK: KNAPSACK C00026453 CH$LINK: NIKKAJI J6.059C -CH$LINK: PUBCHEM 4854 +CH$LINK: PUBCHEM CID:3845 CH$LINK: INCHIKEY HCZHHEIFKROPDY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075417 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00650.txt b/Fiocruz/MSBNK-Fiocruz-FIO00650.txt index f6fec9545be..6eb9992f881 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00650.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00650.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 3712 CH$LINK: KEGG C01717 CH$LINK: KNAPSACK C00026453 CH$LINK: NIKKAJI J6.059C -CH$LINK: PUBCHEM 4854 +CH$LINK: PUBCHEM CID:3845 CH$LINK: INCHIKEY HCZHHEIFKROPDY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075417 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00651.txt b/Fiocruz/MSBNK-Fiocruz-FIO00651.txt index 3452ee4a68b..1cac4006d00 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00651.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00651.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 3712 CH$LINK: KEGG C01717 CH$LINK: KNAPSACK C00026453 CH$LINK: NIKKAJI J6.059C -CH$LINK: PUBCHEM 4854 +CH$LINK: PUBCHEM CID:3845 CH$LINK: INCHIKEY HCZHHEIFKROPDY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075417 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00652.txt b/Fiocruz/MSBNK-Fiocruz-FIO00652.txt index dfbbfc6909c..2dd79750910 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00652.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00652.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 3712 CH$LINK: KEGG C01717 CH$LINK: KNAPSACK C00026453 CH$LINK: NIKKAJI J6.059C -CH$LINK: PUBCHEM 4854 +CH$LINK: PUBCHEM CID:3845 CH$LINK: INCHIKEY HCZHHEIFKROPDY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075417 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00653.txt b/Fiocruz/MSBNK-Fiocruz-FIO00653.txt index f13eabb40c3..dbcc1c580a7 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00653.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00653.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:1547 CH$LINK: CHEMSPIDER 87 CH$LINK: KEGG C02794 CH$LINK: NIKKAJI J257.323G -CH$LINK: PUBCHEM 5745 +CH$LINK: PUBCHEM CID:89 CH$LINK: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00654.txt b/Fiocruz/MSBNK-Fiocruz-FIO00654.txt index c8cc5ffd892..1d426790736 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00654.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00654.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:1547 CH$LINK: CHEMSPIDER 87 CH$LINK: KEGG C02794 CH$LINK: NIKKAJI J257.323G -CH$LINK: PUBCHEM 5745 +CH$LINK: PUBCHEM CID:89 CH$LINK: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00655.txt b/Fiocruz/MSBNK-Fiocruz-FIO00655.txt index 015ebb9b941..43cc59ad438 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00655.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00655.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:1547 CH$LINK: CHEMSPIDER 87 CH$LINK: KEGG C02794 CH$LINK: NIKKAJI J257.323G -CH$LINK: PUBCHEM 5745 +CH$LINK: PUBCHEM CID:89 CH$LINK: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00656.txt b/Fiocruz/MSBNK-Fiocruz-FIO00656.txt index 7bea679300a..3a7ce0c12e1 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00656.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00656.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:1547 CH$LINK: CHEMSPIDER 87 CH$LINK: KEGG C02794 CH$LINK: NIKKAJI J257.323G -CH$LINK: PUBCHEM 5745 +CH$LINK: PUBCHEM CID:89 CH$LINK: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00657.txt b/Fiocruz/MSBNK-Fiocruz-FIO00657.txt index a41f902a500..5cc115691fc 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00657.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00657.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:1547 CH$LINK: CHEMSPIDER 87 CH$LINK: KEGG C02794 CH$LINK: NIKKAJI J257.323G -CH$LINK: PUBCHEM 5745 +CH$LINK: PUBCHEM CID:89 CH$LINK: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00658.txt b/Fiocruz/MSBNK-Fiocruz-FIO00658.txt index c807c1af83f..5fb70ad69dd 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00658.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00658.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:71201 CH$LINK: CHEMSPIDER 5497 CH$LINK: KEGG C02470 CH$LINK: NIKKAJI J8.600B -CH$LINK: PUBCHEM 5485 +CH$LINK: PUBCHEM CID:5699 CH$LINK: INCHIKEY FBZONXHGGPHHIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90207728 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00659.txt b/Fiocruz/MSBNK-Fiocruz-FIO00659.txt index 0fb9728b51d..506b0b9dbe7 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00659.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00659.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:71201 CH$LINK: CHEMSPIDER 5497 CH$LINK: KEGG C02470 CH$LINK: NIKKAJI J8.600B -CH$LINK: PUBCHEM 5485 +CH$LINK: PUBCHEM CID:5699 CH$LINK: INCHIKEY FBZONXHGGPHHIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90207728 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00660.txt b/Fiocruz/MSBNK-Fiocruz-FIO00660.txt index be27cc3eba4..09cdbd8e9a4 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00660.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00660.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:71201 CH$LINK: CHEMSPIDER 5497 CH$LINK: KEGG C02470 CH$LINK: NIKKAJI J8.600B -CH$LINK: PUBCHEM 5485 +CH$LINK: PUBCHEM CID:5699 CH$LINK: INCHIKEY FBZONXHGGPHHIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90207728 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00661.txt b/Fiocruz/MSBNK-Fiocruz-FIO00661.txt index 8de9219ebcc..c1e1879c3e0 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00661.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00661.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:71201 CH$LINK: CHEMSPIDER 5497 CH$LINK: KEGG C02470 CH$LINK: NIKKAJI J8.600B -CH$LINK: PUBCHEM 5485 +CH$LINK: PUBCHEM CID:5699 CH$LINK: INCHIKEY FBZONXHGGPHHIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90207728 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00662.txt b/Fiocruz/MSBNK-Fiocruz-FIO00662.txt index 00706ab6beb..7a31c5557dd 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00662.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00662.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:71201 CH$LINK: CHEMSPIDER 5497 CH$LINK: KEGG C02470 CH$LINK: NIKKAJI J8.600B -CH$LINK: PUBCHEM 5485 +CH$LINK: PUBCHEM CID:5699 CH$LINK: INCHIKEY FBZONXHGGPHHIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90207728 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00663.txt b/Fiocruz/MSBNK-Fiocruz-FIO00663.txt index 9452d14005f..5e91101c2df 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00663.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00663.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:71201 CH$LINK: CHEMSPIDER 5497 CH$LINK: KEGG C02470 CH$LINK: NIKKAJI J8.600B -CH$LINK: PUBCHEM 5485 +CH$LINK: PUBCHEM CID:5699 CH$LINK: INCHIKEY FBZONXHGGPHHIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90207728 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00664.txt b/Fiocruz/MSBNK-Fiocruz-FIO00664.txt index 2fa348e0320..8bd42751217 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00664.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00664.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:71201 CH$LINK: CHEMSPIDER 5497 CH$LINK: KEGG C02470 CH$LINK: NIKKAJI J8.600B -CH$LINK: PUBCHEM 5485 +CH$LINK: PUBCHEM CID:5699 CH$LINK: INCHIKEY FBZONXHGGPHHIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90207728 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00665.txt b/Fiocruz/MSBNK-Fiocruz-FIO00665.txt index abc18f74e87..7e7426f80fd 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00665.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00665.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:71201 CH$LINK: CHEMSPIDER 5497 CH$LINK: KEGG C02470 CH$LINK: NIKKAJI J8.600B -CH$LINK: PUBCHEM 5485 +CH$LINK: PUBCHEM CID:5699 CH$LINK: INCHIKEY FBZONXHGGPHHIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90207728 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00666.txt b/Fiocruz/MSBNK-Fiocruz-FIO00666.txt index 9e92dfda7ea..bb32ae319d2 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00666.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00666.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:71201 CH$LINK: CHEMSPIDER 5497 CH$LINK: KEGG C02470 CH$LINK: NIKKAJI J8.600B -CH$LINK: PUBCHEM 5485 +CH$LINK: PUBCHEM CID:5699 CH$LINK: INCHIKEY FBZONXHGGPHHIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90207728 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00667.txt b/Fiocruz/MSBNK-Fiocruz-FIO00667.txt index b0bd2281b2e..5aeb2dc675a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00667.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00667.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:71201 CH$LINK: CHEMSPIDER 5497 CH$LINK: KEGG C02470 CH$LINK: NIKKAJI J8.600B -CH$LINK: PUBCHEM 5485 +CH$LINK: PUBCHEM CID:5699 CH$LINK: INCHIKEY FBZONXHGGPHHIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90207728 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00668.txt b/Fiocruz/MSBNK-Fiocruz-FIO00668.txt index 01b60265ef3..2a9432cc04a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00668.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00668.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 84 CH$LINK: KEGG C00632 CH$LINK: KNAPSACK C00007568 CH$LINK: NIKKAJI J1.608J -CH$LINK: PUBCHEM 3905 +CH$LINK: PUBCHEM CID:86 CH$LINK: INCHIKEY WJXSWCUQABXPFS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID40203290 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00669.txt b/Fiocruz/MSBNK-Fiocruz-FIO00669.txt index 6dfb565ff9f..46afa1bd09a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00669.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00669.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 84 CH$LINK: KEGG C00632 CH$LINK: KNAPSACK C00007568 CH$LINK: NIKKAJI J1.608J -CH$LINK: PUBCHEM 3905 +CH$LINK: PUBCHEM CID:86 CH$LINK: INCHIKEY WJXSWCUQABXPFS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID40203290 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00670.txt b/Fiocruz/MSBNK-Fiocruz-FIO00670.txt index 614c6885488..7fcf5788ee1 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00670.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00670.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 84 CH$LINK: KEGG C00632 CH$LINK: KNAPSACK C00007568 CH$LINK: NIKKAJI J1.608J -CH$LINK: PUBCHEM 3905 +CH$LINK: PUBCHEM CID:86 CH$LINK: INCHIKEY WJXSWCUQABXPFS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID40203290 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00671.txt b/Fiocruz/MSBNK-Fiocruz-FIO00671.txt index 19857af40b3..5782230dfc5 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00671.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00671.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 84 CH$LINK: KEGG C00632 CH$LINK: KNAPSACK C00007568 CH$LINK: NIKKAJI J1.608J -CH$LINK: PUBCHEM 3905 +CH$LINK: PUBCHEM CID:86 CH$LINK: INCHIKEY WJXSWCUQABXPFS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID40203290 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00672.txt b/Fiocruz/MSBNK-Fiocruz-FIO00672.txt index eb4f4d53b97..5afd2ccbdc0 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00672.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00672.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 84 CH$LINK: KEGG C00632 CH$LINK: KNAPSACK C00007568 CH$LINK: NIKKAJI J1.608J -CH$LINK: PUBCHEM 3905 +CH$LINK: PUBCHEM CID:86 CH$LINK: INCHIKEY WJXSWCUQABXPFS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID40203290 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00673.txt b/Fiocruz/MSBNK-Fiocruz-FIO00673.txt index 25b85e4ca45..557acf456a1 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00673.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00673.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 84 CH$LINK: KEGG C00632 CH$LINK: KNAPSACK C00007568 CH$LINK: NIKKAJI J1.608J -CH$LINK: PUBCHEM 3905 +CH$LINK: PUBCHEM CID:86 CH$LINK: INCHIKEY WJXSWCUQABXPFS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID40203290 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00674.txt b/Fiocruz/MSBNK-Fiocruz-FIO00674.txt index 5031249fab1..8abb0479463 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00674.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00674.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 84 CH$LINK: KEGG C00632 CH$LINK: KNAPSACK C00007568 CH$LINK: NIKKAJI J1.608J -CH$LINK: PUBCHEM 3905 +CH$LINK: PUBCHEM CID:86 CH$LINK: INCHIKEY WJXSWCUQABXPFS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID40203290 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00675.txt b/Fiocruz/MSBNK-Fiocruz-FIO00675.txt index d7018cb7c98..bf9526b3eed 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00675.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00675.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 84 CH$LINK: KEGG C00632 CH$LINK: KNAPSACK C00007568 CH$LINK: NIKKAJI J1.608J -CH$LINK: PUBCHEM 3905 +CH$LINK: PUBCHEM CID:86 CH$LINK: INCHIKEY WJXSWCUQABXPFS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID40203290 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00676.txt b/Fiocruz/MSBNK-Fiocruz-FIO00676.txt index 3ac6c759cf9..8c3cf50b55e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00676.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00676.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 1037 CH$LINK: KEGG C03722 CH$LINK: KNAPSACK C00007381 CH$LINK: NIKKAJI J4.298F -CH$LINK: PUBCHEM 6487 +CH$LINK: PUBCHEM CID:1066 CH$LINK: INCHIKEY GJAWHXHKYYXBSV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8041327 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00677.txt b/Fiocruz/MSBNK-Fiocruz-FIO00677.txt index b62ebaa8747..8f448ff39aa 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00677.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00677.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 1037 CH$LINK: KEGG C03722 CH$LINK: KNAPSACK C00007381 CH$LINK: NIKKAJI J4.298F -CH$LINK: PUBCHEM 6487 +CH$LINK: PUBCHEM CID:1066 CH$LINK: INCHIKEY GJAWHXHKYYXBSV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8041327 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00678.txt b/Fiocruz/MSBNK-Fiocruz-FIO00678.txt index 7312e99e1cd..cf1275376a8 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00678.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00678.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 1037 CH$LINK: KEGG C03722 CH$LINK: KNAPSACK C00007381 CH$LINK: NIKKAJI J4.298F -CH$LINK: PUBCHEM 6487 +CH$LINK: PUBCHEM CID:1066 CH$LINK: INCHIKEY GJAWHXHKYYXBSV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8041327 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00679.txt b/Fiocruz/MSBNK-Fiocruz-FIO00679.txt index 197940add66..102e932cd50 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00679.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00679.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 1037 CH$LINK: KEGG C03722 CH$LINK: KNAPSACK C00007381 CH$LINK: NIKKAJI J4.298F -CH$LINK: PUBCHEM 6487 +CH$LINK: PUBCHEM CID:1066 CH$LINK: INCHIKEY GJAWHXHKYYXBSV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8041327 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00680.txt b/Fiocruz/MSBNK-Fiocruz-FIO00680.txt index edb53a14172..d34d617fdd1 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00680.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00680.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 1037 CH$LINK: KEGG C03722 CH$LINK: KNAPSACK C00007381 CH$LINK: NIKKAJI J4.298F -CH$LINK: PUBCHEM 6487 +CH$LINK: PUBCHEM CID:1066 CH$LINK: INCHIKEY GJAWHXHKYYXBSV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8041327 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00681.txt b/Fiocruz/MSBNK-Fiocruz-FIO00681.txt index f7ded9f080f..67e95d870fd 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00681.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00681.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 993 CH$LINK: KEGG C10164 CH$LINK: KNAPSACK C00002063 CH$LINK: NIKKAJI J45.682I -CH$LINK: PUBCHEM 12350 +CH$LINK: PUBCHEM CID:1018 CH$LINK: INCHIKEY SIOXPEMLGUPBBT-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7031903 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00682.txt b/Fiocruz/MSBNK-Fiocruz-FIO00682.txt index 4394b877f48..13a70f04653 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00682.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00682.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 993 CH$LINK: KEGG C10164 CH$LINK: KNAPSACK C00002063 CH$LINK: NIKKAJI J45.682I -CH$LINK: PUBCHEM 12350 +CH$LINK: PUBCHEM CID:1018 CH$LINK: INCHIKEY SIOXPEMLGUPBBT-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7031903 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00688.txt b/Fiocruz/MSBNK-Fiocruz-FIO00688.txt index 73e75abaf08..fd30c22a988 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00688.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00688.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:8050 CH$LINK: CHEMSPIDER 4590 CH$LINK: KEGG C07591 CH$LINK: NIKKAJI J2.348E -CH$LINK: PUBCHEM 9793 +CH$LINK: PUBCHEM CID:4754 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1021116 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00689.txt b/Fiocruz/MSBNK-Fiocruz-FIO00689.txt index 8232041d06a..c14f3a655c3 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00689.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00689.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:8050 CH$LINK: CHEMSPIDER 4590 CH$LINK: KEGG C07591 CH$LINK: NIKKAJI J2.348E -CH$LINK: PUBCHEM 9793 +CH$LINK: PUBCHEM CID:4754 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1021116 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00690.txt b/Fiocruz/MSBNK-Fiocruz-FIO00690.txt index 6ecb2aeb753..955608c6dbc 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00690.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00690.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:8050 CH$LINK: CHEMSPIDER 4590 CH$LINK: KEGG C07591 CH$LINK: NIKKAJI J2.348E -CH$LINK: PUBCHEM 9793 +CH$LINK: PUBCHEM CID:4754 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1021116 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00691.txt b/Fiocruz/MSBNK-Fiocruz-FIO00691.txt index 53ff2eb2680..c58eeca4366 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00691.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00691.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:8050 CH$LINK: CHEMSPIDER 4590 CH$LINK: KEGG C07591 CH$LINK: NIKKAJI J2.348E -CH$LINK: PUBCHEM 9793 +CH$LINK: PUBCHEM CID:4754 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1021116 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00692.txt b/Fiocruz/MSBNK-Fiocruz-FIO00692.txt index 80fed48346a..34d2a6f0d6a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00692.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00692.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:8050 CH$LINK: CHEMSPIDER 4590 CH$LINK: KEGG C07591 CH$LINK: NIKKAJI J2.348E -CH$LINK: PUBCHEM 9793 +CH$LINK: PUBCHEM CID:4754 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1021116 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00693.txt b/Fiocruz/MSBNK-Fiocruz-FIO00693.txt index c90d626aa71..ea757f72497 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00693.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00693.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 2277520 CH$LINK: KEGG C11590 CH$LINK: KNAPSACK C00027924 CH$LINK: NIKKAJI J21.174E -CH$LINK: PUBCHEM 13755 +CH$LINK: PUBCHEM CID:105014 CH$LINK: INCHIKEY GYSCAQFHASJXRS-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00694.txt b/Fiocruz/MSBNK-Fiocruz-FIO00694.txt index 264eccce636..8de4615cf7c 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00694.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00694.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 2277520 CH$LINK: KEGG C11590 CH$LINK: KNAPSACK C00027924 CH$LINK: NIKKAJI J21.174E -CH$LINK: PUBCHEM 13755 +CH$LINK: PUBCHEM CID:105014 CH$LINK: INCHIKEY GYSCAQFHASJXRS-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00695.txt b/Fiocruz/MSBNK-Fiocruz-FIO00695.txt index 1e88a4590d0..25c089a5c70 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00695.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00695.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 2277520 CH$LINK: KEGG C11590 CH$LINK: KNAPSACK C00027924 CH$LINK: NIKKAJI J21.174E -CH$LINK: PUBCHEM 13755 +CH$LINK: PUBCHEM CID:105014 CH$LINK: INCHIKEY GYSCAQFHASJXRS-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00696.txt b/Fiocruz/MSBNK-Fiocruz-FIO00696.txt index edb90ce3e96..3884943b6ad 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00696.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00696.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 2277520 CH$LINK: KEGG C11590 CH$LINK: KNAPSACK C00027924 CH$LINK: NIKKAJI J21.174E -CH$LINK: PUBCHEM 13755 +CH$LINK: PUBCHEM CID:105014 CH$LINK: INCHIKEY GYSCAQFHASJXRS-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00697.txt b/Fiocruz/MSBNK-Fiocruz-FIO00697.txt index 3f3463b2534..4b6a77130ab 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00697.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00697.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 2277520 CH$LINK: KEGG C11590 CH$LINK: KNAPSACK C00027924 CH$LINK: NIKKAJI J21.174E -CH$LINK: PUBCHEM 13755 +CH$LINK: PUBCHEM CID:105014 CH$LINK: INCHIKEY GYSCAQFHASJXRS-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00698.txt b/Fiocruz/MSBNK-Fiocruz-FIO00698.txt index 2408ea9bb22..fd2b3076f73 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00698.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00698.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4444994 CH$LINK: KEGG C10114 CH$LINK: KNAPSACK C00001078 CH$LINK: NIKKAJI J17.734B -CH$LINK: PUBCHEM 12300 +CH$LINK: PUBCHEM CID:5281675 CH$LINK: INCHIKEY PLAPMLGJVGLZOV-VPRICQMDSA-N CH$LINK: COMPTOX DTXSID60182790 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00699.txt b/Fiocruz/MSBNK-Fiocruz-FIO00699.txt index 4dc8877cc9f..e5a91ffbe63 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00699.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00699.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4444994 CH$LINK: KEGG C10114 CH$LINK: KNAPSACK C00001078 CH$LINK: NIKKAJI J17.734B -CH$LINK: PUBCHEM 12300 +CH$LINK: PUBCHEM CID:5281675 CH$LINK: INCHIKEY PLAPMLGJVGLZOV-VPRICQMDSA-N CH$LINK: COMPTOX DTXSID60182790 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00700.txt b/Fiocruz/MSBNK-Fiocruz-FIO00700.txt index b36f5039089..a7e8bd66326 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00700.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00700.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4444994 CH$LINK: KEGG C10114 CH$LINK: KNAPSACK C00001078 CH$LINK: NIKKAJI J17.734B -CH$LINK: PUBCHEM 12300 +CH$LINK: PUBCHEM CID:5281675 CH$LINK: INCHIKEY PLAPMLGJVGLZOV-VPRICQMDSA-N CH$LINK: COMPTOX DTXSID60182790 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00701.txt b/Fiocruz/MSBNK-Fiocruz-FIO00701.txt index e35456076cb..5df80fab250 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00701.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00701.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4444994 CH$LINK: KEGG C10114 CH$LINK: KNAPSACK C00001078 CH$LINK: NIKKAJI J17.734B -CH$LINK: PUBCHEM 12300 +CH$LINK: PUBCHEM CID:5281675 CH$LINK: INCHIKEY PLAPMLGJVGLZOV-VPRICQMDSA-N CH$LINK: COMPTOX DTXSID60182790 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00702.txt b/Fiocruz/MSBNK-Fiocruz-FIO00702.txt index f31ede00dce..9a2a2ea9ce2 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00702.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00702.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4444994 CH$LINK: KEGG C10114 CH$LINK: KNAPSACK C00001078 CH$LINK: NIKKAJI J17.734B -CH$LINK: PUBCHEM 12300 +CH$LINK: PUBCHEM CID:5281675 CH$LINK: INCHIKEY PLAPMLGJVGLZOV-VPRICQMDSA-N CH$LINK: COMPTOX DTXSID60182790 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00703.txt b/Fiocruz/MSBNK-Fiocruz-FIO00703.txt index 26a108c42df..6dfe3345f03 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00703.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00703.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4444994 CH$LINK: KEGG C10114 CH$LINK: KNAPSACK C00001078 CH$LINK: NIKKAJI J17.734B -CH$LINK: PUBCHEM 12300 +CH$LINK: PUBCHEM CID:5281675 CH$LINK: INCHIKEY PLAPMLGJVGLZOV-VPRICQMDSA-N CH$LINK: COMPTOX DTXSID60182790 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00704.txt b/Fiocruz/MSBNK-Fiocruz-FIO00704.txt index 93fb5293273..7095fa2737c 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00704.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00704.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4444994 CH$LINK: KEGG C10114 CH$LINK: KNAPSACK C00001078 CH$LINK: NIKKAJI J17.734B -CH$LINK: PUBCHEM 12300 +CH$LINK: PUBCHEM CID:5281675 CH$LINK: INCHIKEY PLAPMLGJVGLZOV-VPRICQMDSA-N CH$LINK: COMPTOX DTXSID60182790 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00705.txt b/Fiocruz/MSBNK-Fiocruz-FIO00705.txt index e40099596b7..a2ad4590430 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00705.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00705.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4444994 CH$LINK: KEGG C10114 CH$LINK: KNAPSACK C00001078 CH$LINK: NIKKAJI J17.734B -CH$LINK: PUBCHEM 12300 +CH$LINK: PUBCHEM CID:5281675 CH$LINK: INCHIKEY PLAPMLGJVGLZOV-VPRICQMDSA-N CH$LINK: COMPTOX DTXSID60182790 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00706.txt b/Fiocruz/MSBNK-Fiocruz-FIO00706.txt index 1b020a47d50..7df3d7f7a07 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00706.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00706.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4444994 CH$LINK: KEGG C10114 CH$LINK: KNAPSACK C00001078 CH$LINK: NIKKAJI J17.734B -CH$LINK: PUBCHEM 12300 +CH$LINK: PUBCHEM CID:5281675 CH$LINK: INCHIKEY PLAPMLGJVGLZOV-VPRICQMDSA-N CH$LINK: COMPTOX DTXSID60182790 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00707.txt b/Fiocruz/MSBNK-Fiocruz-FIO00707.txt index aaa704281ab..89a56f9afa9 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00707.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00707.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4444994 CH$LINK: KEGG C10114 CH$LINK: KNAPSACK C00001078 CH$LINK: NIKKAJI J17.734B -CH$LINK: PUBCHEM 12300 +CH$LINK: PUBCHEM CID:5281675 CH$LINK: INCHIKEY PLAPMLGJVGLZOV-VPRICQMDSA-N CH$LINK: COMPTOX DTXSID60182790 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00708.txt b/Fiocruz/MSBNK-Fiocruz-FIO00708.txt index 483b265178e..4640b055f18 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00708.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00708.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 102753 CH$LINK: KEGG C01821 CH$LINK: KNAPSACK C00001055 CH$LINK: NIKKAJI J14.555F -CH$LINK: PUBCHEM 4945 +CH$LINK: PUBCHEM CID:114776 CH$LINK: INCHIKEY ODBRNZZJSYPIDI-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID50962609 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00709.txt b/Fiocruz/MSBNK-Fiocruz-FIO00709.txt index 00cc3a9daa3..c7023037237 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00709.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00709.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 102753 CH$LINK: KEGG C01821 CH$LINK: KNAPSACK C00001055 CH$LINK: NIKKAJI J14.555F -CH$LINK: PUBCHEM 4945 +CH$LINK: PUBCHEM CID:114776 CH$LINK: INCHIKEY ODBRNZZJSYPIDI-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID50962609 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00710.txt b/Fiocruz/MSBNK-Fiocruz-FIO00710.txt index 5a406fe26d1..cbf2cc57283 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00710.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00710.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 102753 CH$LINK: KEGG C01821 CH$LINK: KNAPSACK C00001055 CH$LINK: NIKKAJI J14.555F -CH$LINK: PUBCHEM 4945 +CH$LINK: PUBCHEM CID:114776 CH$LINK: INCHIKEY ODBRNZZJSYPIDI-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID50962609 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00711.txt b/Fiocruz/MSBNK-Fiocruz-FIO00711.txt index b4437239967..84ca297132a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00711.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00711.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 102753 CH$LINK: KEGG C01821 CH$LINK: KNAPSACK C00001055 CH$LINK: NIKKAJI J14.555F -CH$LINK: PUBCHEM 4945 +CH$LINK: PUBCHEM CID:114776 CH$LINK: INCHIKEY ODBRNZZJSYPIDI-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID50962609 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00712.txt b/Fiocruz/MSBNK-Fiocruz-FIO00712.txt index 4dd09a7abed..07265a8efb8 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00712.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00712.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 102753 CH$LINK: KEGG C01821 CH$LINK: KNAPSACK C00001055 CH$LINK: NIKKAJI J14.555F -CH$LINK: PUBCHEM 4945 +CH$LINK: PUBCHEM CID:114776 CH$LINK: INCHIKEY ODBRNZZJSYPIDI-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID50962609 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00713.txt b/Fiocruz/MSBNK-Fiocruz-FIO00713.txt index 4bd8bd82014..ccd5d8a8607 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00713.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00713.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 102753 CH$LINK: KEGG C01821 CH$LINK: KNAPSACK C00001055 CH$LINK: NIKKAJI J14.555F -CH$LINK: PUBCHEM 4945 +CH$LINK: PUBCHEM CID:114776 CH$LINK: INCHIKEY ODBRNZZJSYPIDI-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID50962609 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00714.txt b/Fiocruz/MSBNK-Fiocruz-FIO00714.txt index c1593b8fbf1..46dc7323a8f 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00714.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00714.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 102753 CH$LINK: KEGG C01821 CH$LINK: KNAPSACK C00001055 CH$LINK: NIKKAJI J14.555F -CH$LINK: PUBCHEM 4945 +CH$LINK: PUBCHEM CID:114776 CH$LINK: INCHIKEY ODBRNZZJSYPIDI-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID50962609 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00715.txt b/Fiocruz/MSBNK-Fiocruz-FIO00715.txt index 79e510db751..8327b71eca7 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00715.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00715.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 102753 CH$LINK: KEGG C01821 CH$LINK: KNAPSACK C00001055 CH$LINK: NIKKAJI J14.555F -CH$LINK: PUBCHEM 4945 +CH$LINK: PUBCHEM CID:114776 CH$LINK: INCHIKEY ODBRNZZJSYPIDI-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID50962609 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00716.txt b/Fiocruz/MSBNK-Fiocruz-FIO00716.txt index 8c82466f0e4..00c76482579 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00716.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00716.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 102753 CH$LINK: KEGG C01821 CH$LINK: KNAPSACK C00001055 CH$LINK: NIKKAJI J14.555F -CH$LINK: PUBCHEM 4945 +CH$LINK: PUBCHEM CID:114776 CH$LINK: INCHIKEY ODBRNZZJSYPIDI-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID50962609 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00717.txt b/Fiocruz/MSBNK-Fiocruz-FIO00717.txt index f1d128c3385..c1c790369c5 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00717.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00717.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 102753 CH$LINK: KEGG C01821 CH$LINK: KNAPSACK C00001055 CH$LINK: NIKKAJI J14.555F -CH$LINK: PUBCHEM 4945 +CH$LINK: PUBCHEM CID:114776 CH$LINK: INCHIKEY ODBRNZZJSYPIDI-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID50962609 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00738.txt b/Fiocruz/MSBNK-Fiocruz-FIO00738.txt index 9222e200fed..ae5e0c8d3fc 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00738.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00738.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4445019 CH$LINK: KEGG C10193 CH$LINK: KNAPSACK C00013329 CH$LINK: NIKKAJI J132.014I -CH$LINK: PUBCHEM 12379 +CH$LINK: PUBCHEM CID:5281702 CH$LINK: INCHIKEY HRGUSFBJBOKSML-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID20199965 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00739.txt b/Fiocruz/MSBNK-Fiocruz-FIO00739.txt index 19af5481005..1fd79282b93 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00739.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00739.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4445019 CH$LINK: KEGG C10193 CH$LINK: KNAPSACK C00013329 CH$LINK: NIKKAJI J132.014I -CH$LINK: PUBCHEM 12379 +CH$LINK: PUBCHEM CID:5281702 CH$LINK: INCHIKEY HRGUSFBJBOKSML-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID20199965 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00740.txt b/Fiocruz/MSBNK-Fiocruz-FIO00740.txt index 8964f29a154..fb9f7f2df21 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00740.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00740.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4445019 CH$LINK: KEGG C10193 CH$LINK: KNAPSACK C00013329 CH$LINK: NIKKAJI J132.014I -CH$LINK: PUBCHEM 12379 +CH$LINK: PUBCHEM CID:5281702 CH$LINK: INCHIKEY HRGUSFBJBOKSML-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID20199965 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00741.txt b/Fiocruz/MSBNK-Fiocruz-FIO00741.txt index fa71ea16589..10fe304878c 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00741.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00741.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4445019 CH$LINK: KEGG C10193 CH$LINK: KNAPSACK C00013329 CH$LINK: NIKKAJI J132.014I -CH$LINK: PUBCHEM 12379 +CH$LINK: PUBCHEM CID:5281702 CH$LINK: INCHIKEY HRGUSFBJBOKSML-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID20199965 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00742.txt b/Fiocruz/MSBNK-Fiocruz-FIO00742.txt index d2201610923..d08899abd7f 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00742.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00742.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4445019 CH$LINK: KEGG C10193 CH$LINK: KNAPSACK C00013329 CH$LINK: NIKKAJI J132.014I -CH$LINK: PUBCHEM 12379 +CH$LINK: PUBCHEM CID:5281702 CH$LINK: INCHIKEY HRGUSFBJBOKSML-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID20199965 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00743.txt b/Fiocruz/MSBNK-Fiocruz-FIO00743.txt index 82a48872b13..68167835ec4 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00743.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00743.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4445019 CH$LINK: KEGG C10193 CH$LINK: KNAPSACK C00013329 CH$LINK: NIKKAJI J132.014I -CH$LINK: PUBCHEM 12379 +CH$LINK: PUBCHEM CID:5281702 CH$LINK: INCHIKEY HRGUSFBJBOKSML-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID20199965 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00744.txt b/Fiocruz/MSBNK-Fiocruz-FIO00744.txt index 7ca745e2052..a8b92794968 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00744.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00744.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4445019 CH$LINK: KEGG C10193 CH$LINK: KNAPSACK C00013329 CH$LINK: NIKKAJI J132.014I -CH$LINK: PUBCHEM 12379 +CH$LINK: PUBCHEM CID:5281702 CH$LINK: INCHIKEY HRGUSFBJBOKSML-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID20199965 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00745.txt b/Fiocruz/MSBNK-Fiocruz-FIO00745.txt index 7291b6609c8..099f6b0f680 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00745.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00745.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4445019 CH$LINK: KEGG C10193 CH$LINK: KNAPSACK C00013329 CH$LINK: NIKKAJI J132.014I -CH$LINK: PUBCHEM 12379 +CH$LINK: PUBCHEM CID:5281702 CH$LINK: INCHIKEY HRGUSFBJBOKSML-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID20199965 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00746.txt b/Fiocruz/MSBNK-Fiocruz-FIO00746.txt index 36eb4a77890..21e0cfe748c 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00746.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00746.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4445019 CH$LINK: KEGG C10193 CH$LINK: KNAPSACK C00013329 CH$LINK: NIKKAJI J132.014I -CH$LINK: PUBCHEM 12379 +CH$LINK: PUBCHEM CID:5281702 CH$LINK: INCHIKEY HRGUSFBJBOKSML-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID20199965 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00747.txt b/Fiocruz/MSBNK-Fiocruz-FIO00747.txt index 7fb71e17228..21716e5c1b8 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00747.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00747.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 4445019 CH$LINK: KEGG C10193 CH$LINK: KNAPSACK C00013329 CH$LINK: NIKKAJI J132.014I -CH$LINK: PUBCHEM 12379 +CH$LINK: PUBCHEM CID:5281702 CH$LINK: INCHIKEY HRGUSFBJBOKSML-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID20199965 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00748.txt b/Fiocruz/MSBNK-Fiocruz-FIO00748.txt index 4d5a86456b2..9664b82e02b 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00748.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00748.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 142556 CH$LINK: KEGG C01714 CH$LINK: KNAPSACK C00001059 CH$LINK: NIKKAJI J16.502F -CH$LINK: PUBCHEM 4851 +CH$LINK: PUBCHEM CID:162350 CH$LINK: INCHIKEY MYXNWGACZJSMBT-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID60952152 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00749.txt b/Fiocruz/MSBNK-Fiocruz-FIO00749.txt index f6f49a6b031..c1f366c0645 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00749.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00749.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 142556 CH$LINK: KEGG C01714 CH$LINK: KNAPSACK C00001059 CH$LINK: NIKKAJI J16.502F -CH$LINK: PUBCHEM 4851 +CH$LINK: PUBCHEM CID:162350 CH$LINK: INCHIKEY MYXNWGACZJSMBT-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID60952152 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00750.txt b/Fiocruz/MSBNK-Fiocruz-FIO00750.txt index 8a348b5e806..1779b9c2fb4 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00750.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00750.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 142556 CH$LINK: KEGG C01714 CH$LINK: KNAPSACK C00001059 CH$LINK: NIKKAJI J16.502F -CH$LINK: PUBCHEM 4851 +CH$LINK: PUBCHEM CID:162350 CH$LINK: INCHIKEY MYXNWGACZJSMBT-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID60952152 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00751.txt b/Fiocruz/MSBNK-Fiocruz-FIO00751.txt index 83dc689e39d..b001d56fcce 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00751.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00751.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 142556 CH$LINK: KEGG C01714 CH$LINK: KNAPSACK C00001059 CH$LINK: NIKKAJI J16.502F -CH$LINK: PUBCHEM 4851 +CH$LINK: PUBCHEM CID:162350 CH$LINK: INCHIKEY MYXNWGACZJSMBT-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID60952152 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00752.txt b/Fiocruz/MSBNK-Fiocruz-FIO00752.txt index 73abc62a418..429f0912950 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00752.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00752.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 142556 CH$LINK: KEGG C01714 CH$LINK: KNAPSACK C00001059 CH$LINK: NIKKAJI J16.502F -CH$LINK: PUBCHEM 4851 +CH$LINK: PUBCHEM CID:162350 CH$LINK: INCHIKEY MYXNWGACZJSMBT-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID60952152 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00753.txt b/Fiocruz/MSBNK-Fiocruz-FIO00753.txt index 8cc69ea4b45..4fa2e6b3ff2 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00753.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00753.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 142556 CH$LINK: KEGG C01714 CH$LINK: KNAPSACK C00001059 CH$LINK: NIKKAJI J16.502F -CH$LINK: PUBCHEM 4851 +CH$LINK: PUBCHEM CID:162350 CH$LINK: INCHIKEY MYXNWGACZJSMBT-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID60952152 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00754.txt b/Fiocruz/MSBNK-Fiocruz-FIO00754.txt index cea3debbbde..01ebbd854d0 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00754.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00754.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 142556 CH$LINK: KEGG C01714 CH$LINK: KNAPSACK C00001059 CH$LINK: NIKKAJI J16.502F -CH$LINK: PUBCHEM 4851 +CH$LINK: PUBCHEM CID:162350 CH$LINK: INCHIKEY MYXNWGACZJSMBT-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID60952152 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00755.txt b/Fiocruz/MSBNK-Fiocruz-FIO00755.txt index 307a77ec8dd..b221e33d44e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00755.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00755.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 142556 CH$LINK: KEGG C01714 CH$LINK: KNAPSACK C00001059 CH$LINK: NIKKAJI J16.502F -CH$LINK: PUBCHEM 4851 +CH$LINK: PUBCHEM CID:162350 CH$LINK: INCHIKEY MYXNWGACZJSMBT-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID60952152 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00756.txt b/Fiocruz/MSBNK-Fiocruz-FIO00756.txt index f441a306b33..56f17af7ec9 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00756.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00756.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 142556 CH$LINK: KEGG C01714 CH$LINK: KNAPSACK C00001059 CH$LINK: NIKKAJI J16.502F -CH$LINK: PUBCHEM 4851 +CH$LINK: PUBCHEM CID:162350 CH$LINK: INCHIKEY MYXNWGACZJSMBT-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID60952152 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00757.txt b/Fiocruz/MSBNK-Fiocruz-FIO00757.txt index 05e217ec01f..9aefd50b2d0 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00757.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00757.txt @@ -17,7 +17,7 @@ CH$LINK: CHEMSPIDER 142556 CH$LINK: KEGG C01714 CH$LINK: KNAPSACK C00001059 CH$LINK: NIKKAJI J16.502F -CH$LINK: PUBCHEM 4851 +CH$LINK: PUBCHEM CID:162350 CH$LINK: INCHIKEY MYXNWGACZJSMBT-VJXVFPJBSA-N CH$LINK: COMPTOX DTXSID60952152 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00758.txt b/Fiocruz/MSBNK-Fiocruz-FIO00758.txt index 1d9df8a4238..36b6bd3b54b 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00758.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00758.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4475671 CH$LINK: KEGG C16911 CH$LINK: KNAPSACK C00005140 CH$LINK: NIKKAJI J12.243B -CH$LINK: PUBCHEM 96023404 +CH$LINK: PUBCHEM CID:5316673 CH$LINK: INCHIKEY SOSLMHZOJATCCP-AEIZVZFYSA-N CH$LINK: COMPTOX DTXSID50197459 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00759.txt b/Fiocruz/MSBNK-Fiocruz-FIO00759.txt index 881aba348bb..30a33c9cb35 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00759.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00759.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4475671 CH$LINK: KEGG C16911 CH$LINK: KNAPSACK C00005140 CH$LINK: NIKKAJI J12.243B -CH$LINK: PUBCHEM 96023404 +CH$LINK: PUBCHEM CID:5316673 CH$LINK: INCHIKEY SOSLMHZOJATCCP-AEIZVZFYSA-N CH$LINK: COMPTOX DTXSID50197459 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00760.txt b/Fiocruz/MSBNK-Fiocruz-FIO00760.txt index acdc64e631b..8333b8ffded 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00760.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00760.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4475671 CH$LINK: KEGG C16911 CH$LINK: KNAPSACK C00005140 CH$LINK: NIKKAJI J12.243B -CH$LINK: PUBCHEM 96023404 +CH$LINK: PUBCHEM CID:5316673 CH$LINK: INCHIKEY SOSLMHZOJATCCP-AEIZVZFYSA-N CH$LINK: COMPTOX DTXSID50197459 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00761.txt b/Fiocruz/MSBNK-Fiocruz-FIO00761.txt index e34181295da..5730ebf02b8 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00761.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00761.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4475671 CH$LINK: KEGG C16911 CH$LINK: KNAPSACK C00005140 CH$LINK: NIKKAJI J12.243B -CH$LINK: PUBCHEM 96023404 +CH$LINK: PUBCHEM CID:5316673 CH$LINK: INCHIKEY SOSLMHZOJATCCP-AEIZVZFYSA-N CH$LINK: COMPTOX DTXSID50197459 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00762.txt b/Fiocruz/MSBNK-Fiocruz-FIO00762.txt index f057afb58a2..83fd3966105 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00762.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00762.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4475671 CH$LINK: KEGG C16911 CH$LINK: KNAPSACK C00005140 CH$LINK: NIKKAJI J12.243B -CH$LINK: PUBCHEM 96023404 +CH$LINK: PUBCHEM CID:5316673 CH$LINK: INCHIKEY SOSLMHZOJATCCP-AEIZVZFYSA-N CH$LINK: COMPTOX DTXSID50197459 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00763.txt b/Fiocruz/MSBNK-Fiocruz-FIO00763.txt index d391dc11445..4c98d1a599b 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00763.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00763.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4475671 CH$LINK: KEGG C16911 CH$LINK: KNAPSACK C00005140 CH$LINK: NIKKAJI J12.243B -CH$LINK: PUBCHEM 96023404 +CH$LINK: PUBCHEM CID:5316673 CH$LINK: INCHIKEY SOSLMHZOJATCCP-AEIZVZFYSA-N CH$LINK: COMPTOX DTXSID50197459 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00764.txt b/Fiocruz/MSBNK-Fiocruz-FIO00764.txt index a73863b371c..5bb52d4b775 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00764.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00764.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4475671 CH$LINK: KEGG C16911 CH$LINK: KNAPSACK C00005140 CH$LINK: NIKKAJI J12.243B -CH$LINK: PUBCHEM 96023404 +CH$LINK: PUBCHEM CID:5316673 CH$LINK: INCHIKEY SOSLMHZOJATCCP-AEIZVZFYSA-N CH$LINK: COMPTOX DTXSID50197459 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00765.txt b/Fiocruz/MSBNK-Fiocruz-FIO00765.txt index 04717f2fd43..aeec642df6e 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00765.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00765.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4475671 CH$LINK: KEGG C16911 CH$LINK: KNAPSACK C00005140 CH$LINK: NIKKAJI J12.243B -CH$LINK: PUBCHEM 96023404 +CH$LINK: PUBCHEM CID:5316673 CH$LINK: INCHIKEY SOSLMHZOJATCCP-AEIZVZFYSA-N CH$LINK: COMPTOX DTXSID50197459 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00766.txt b/Fiocruz/MSBNK-Fiocruz-FIO00766.txt index b8deeccf631..b0e92a029a7 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00766.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00766.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4475671 CH$LINK: KEGG C16911 CH$LINK: KNAPSACK C00005140 CH$LINK: NIKKAJI J12.243B -CH$LINK: PUBCHEM 96023404 +CH$LINK: PUBCHEM CID:5316673 CH$LINK: INCHIKEY SOSLMHZOJATCCP-AEIZVZFYSA-N CH$LINK: COMPTOX DTXSID50197459 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00767.txt b/Fiocruz/MSBNK-Fiocruz-FIO00767.txt index a937b933814..9ff64953e2a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00767.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00767.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4475671 CH$LINK: KEGG C16911 CH$LINK: KNAPSACK C00005140 CH$LINK: NIKKAJI J12.243B -CH$LINK: PUBCHEM 96023404 +CH$LINK: PUBCHEM CID:5316673 CH$LINK: INCHIKEY SOSLMHZOJATCCP-AEIZVZFYSA-N CH$LINK: COMPTOX DTXSID50197459 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00773.txt b/Fiocruz/MSBNK-Fiocruz-FIO00773.txt index 5392a0084c5..8dec3e716aa 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00773.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00773.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 35891-70-4 CH$LINK: CHEMSPIDER 4942874 CH$LINK: KEGG C19914 CH$LINK: KNAPSACK C00016936 -CH$LINK: PUBCHEM 135626380 +CH$LINK: PUBCHEM CID:6438394 CH$LINK: INCHIKEY ZZIKIHCNFWXKDY-GNTQXERDSA-N CH$LINK: COMPTOX DTXSID9046360 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00774.txt b/Fiocruz/MSBNK-Fiocruz-FIO00774.txt index cfb4a3b44d9..99d55adff2b 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00774.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00774.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 35891-70-4 CH$LINK: CHEMSPIDER 4942874 CH$LINK: KEGG C19914 CH$LINK: KNAPSACK C00016936 -CH$LINK: PUBCHEM 135626380 +CH$LINK: PUBCHEM CID:6438394 CH$LINK: INCHIKEY ZZIKIHCNFWXKDY-GNTQXERDSA-N CH$LINK: COMPTOX DTXSID9046360 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00775.txt b/Fiocruz/MSBNK-Fiocruz-FIO00775.txt index 3e141a98901..9fee3d5616f 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00775.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00775.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 35891-70-4 CH$LINK: CHEMSPIDER 4942874 CH$LINK: KEGG C19914 CH$LINK: KNAPSACK C00016936 -CH$LINK: PUBCHEM 135626380 +CH$LINK: PUBCHEM CID:6438394 CH$LINK: INCHIKEY ZZIKIHCNFWXKDY-GNTQXERDSA-N CH$LINK: COMPTOX DTXSID9046360 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00776.txt b/Fiocruz/MSBNK-Fiocruz-FIO00776.txt index 3317be9d7db..6d2fb9dc727 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00776.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00776.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 35891-70-4 CH$LINK: CHEMSPIDER 4942874 CH$LINK: KEGG C19914 CH$LINK: KNAPSACK C00016936 -CH$LINK: PUBCHEM 135626380 +CH$LINK: PUBCHEM CID:6438394 CH$LINK: INCHIKEY ZZIKIHCNFWXKDY-GNTQXERDSA-N CH$LINK: COMPTOX DTXSID9046360 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00777.txt b/Fiocruz/MSBNK-Fiocruz-FIO00777.txt index b23606e0fc7..413caabbb96 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00777.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00777.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 35891-70-4 CH$LINK: CHEMSPIDER 4942874 CH$LINK: KEGG C19914 CH$LINK: KNAPSACK C00016936 -CH$LINK: PUBCHEM 135626380 +CH$LINK: PUBCHEM CID:6438394 CH$LINK: INCHIKEY ZZIKIHCNFWXKDY-GNTQXERDSA-N CH$LINK: COMPTOX DTXSID9046360 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00778.txt b/Fiocruz/MSBNK-Fiocruz-FIO00778.txt index e8b3b2cb0ef..8a6f377b187 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00778.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00778.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 35891-70-4 CH$LINK: CHEMSPIDER 4942874 CH$LINK: KEGG C19914 CH$LINK: KNAPSACK C00016936 -CH$LINK: PUBCHEM 135626380 +CH$LINK: PUBCHEM CID:6438394 CH$LINK: INCHIKEY ZZIKIHCNFWXKDY-GNTQXERDSA-N CH$LINK: COMPTOX DTXSID9046360 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00779.txt b/Fiocruz/MSBNK-Fiocruz-FIO00779.txt index 67b3aa49ac0..a71abdb7c6c 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00779.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00779.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 35891-70-4 CH$LINK: CHEMSPIDER 4942874 CH$LINK: KEGG C19914 CH$LINK: KNAPSACK C00016936 -CH$LINK: PUBCHEM 135626380 +CH$LINK: PUBCHEM CID:6438394 CH$LINK: INCHIKEY ZZIKIHCNFWXKDY-GNTQXERDSA-N CH$LINK: COMPTOX DTXSID9046360 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00780.txt b/Fiocruz/MSBNK-Fiocruz-FIO00780.txt index d79675d493f..9d99fb95015 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00780.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00780.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 35891-70-4 CH$LINK: CHEMSPIDER 4942874 CH$LINK: KEGG C19914 CH$LINK: KNAPSACK C00016936 -CH$LINK: PUBCHEM 135626380 +CH$LINK: PUBCHEM CID:6438394 CH$LINK: INCHIKEY ZZIKIHCNFWXKDY-GNTQXERDSA-N CH$LINK: COMPTOX DTXSID9046360 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00781.txt b/Fiocruz/MSBNK-Fiocruz-FIO00781.txt index 43bc8eb1798..8f8cf2c1bd9 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00781.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00781.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 35891-70-4 CH$LINK: CHEMSPIDER 4942874 CH$LINK: KEGG C19914 CH$LINK: KNAPSACK C00016936 -CH$LINK: PUBCHEM 135626380 +CH$LINK: PUBCHEM CID:6438394 CH$LINK: INCHIKEY ZZIKIHCNFWXKDY-GNTQXERDSA-N CH$LINK: COMPTOX DTXSID9046360 AC$INSTRUMENT: maXis (Bruker Daltonics) diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00791.txt b/Fiocruz/MSBNK-Fiocruz-FIO00791.txt index 419c50c3deb..965a1ed2885 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00791.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00791.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4444877 CH$LINK: KEGG C09796 CH$LINK: KNAPSACK C00003095 CH$LINK: NIKKAJI J152.076H -CH$LINK: PUBCHEM 11984 +CH$LINK: PUBCHEM CID:5281545 CH$LINK: INCHIKEY VFXXNAVZODKBIW-JKXVGBJFSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00792.txt b/Fiocruz/MSBNK-Fiocruz-FIO00792.txt index 7bfafdb43d9..cde89ff0bd6 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00792.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00792.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4444877 CH$LINK: KEGG C09796 CH$LINK: KNAPSACK C00003095 CH$LINK: NIKKAJI J152.076H -CH$LINK: PUBCHEM 11984 +CH$LINK: PUBCHEM CID:5281545 CH$LINK: INCHIKEY VFXXNAVZODKBIW-JKXVGBJFSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00793.txt b/Fiocruz/MSBNK-Fiocruz-FIO00793.txt index 8c62b7eb90c..95a75eb743a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00793.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00793.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4444877 CH$LINK: KEGG C09796 CH$LINK: KNAPSACK C00003095 CH$LINK: NIKKAJI J152.076H -CH$LINK: PUBCHEM 11984 +CH$LINK: PUBCHEM CID:5281545 CH$LINK: INCHIKEY VFXXNAVZODKBIW-JKXVGBJFSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00794.txt b/Fiocruz/MSBNK-Fiocruz-FIO00794.txt index 106aa1068a9..b75982ec944 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00794.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00794.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4444877 CH$LINK: KEGG C09796 CH$LINK: KNAPSACK C00003095 CH$LINK: NIKKAJI J152.076H -CH$LINK: PUBCHEM 11984 +CH$LINK: PUBCHEM CID:5281545 CH$LINK: INCHIKEY VFXXNAVZODKBIW-JKXVGBJFSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00795.txt b/Fiocruz/MSBNK-Fiocruz-FIO00795.txt index f1e98cc8fe2..0e3dded9246 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00795.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00795.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4444877 CH$LINK: KEGG C09796 CH$LINK: KNAPSACK C00003095 CH$LINK: NIKKAJI J152.076H -CH$LINK: PUBCHEM 11984 +CH$LINK: PUBCHEM CID:5281545 CH$LINK: INCHIKEY VFXXNAVZODKBIW-JKXVGBJFSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00796.txt b/Fiocruz/MSBNK-Fiocruz-FIO00796.txt index 2818663a0ef..39f37447daf 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00796.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00796.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4444875 CH$LINK: KEGG C09787 CH$LINK: KNAPSACK C00003087 CH$LINK: NIKKAJI J907.073G -CH$LINK: PUBCHEM 11975 +CH$LINK: PUBCHEM CID:5281543 CH$LINK: INCHIKEY VFXXNAVZODKBIW-SIEBBUFOSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00797.txt b/Fiocruz/MSBNK-Fiocruz-FIO00797.txt index 8e8f47548a2..25eb1839305 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00797.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00797.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4444875 CH$LINK: KEGG C09787 CH$LINK: KNAPSACK C00003087 CH$LINK: NIKKAJI J907.073G -CH$LINK: PUBCHEM 11975 +CH$LINK: PUBCHEM CID:5281543 CH$LINK: INCHIKEY VFXXNAVZODKBIW-SIEBBUFOSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00798.txt b/Fiocruz/MSBNK-Fiocruz-FIO00798.txt index 5d38457c9bd..b478cf11833 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00798.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00798.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4444875 CH$LINK: KEGG C09787 CH$LINK: KNAPSACK C00003087 CH$LINK: NIKKAJI J907.073G -CH$LINK: PUBCHEM 11975 +CH$LINK: PUBCHEM CID:5281543 CH$LINK: INCHIKEY VFXXNAVZODKBIW-SIEBBUFOSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00799.txt b/Fiocruz/MSBNK-Fiocruz-FIO00799.txt index 17d8303abd8..2a6241ad43a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00799.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00799.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4444875 CH$LINK: KEGG C09787 CH$LINK: KNAPSACK C00003087 CH$LINK: NIKKAJI J907.073G -CH$LINK: PUBCHEM 11975 +CH$LINK: PUBCHEM CID:5281543 CH$LINK: INCHIKEY VFXXNAVZODKBIW-SIEBBUFOSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO00800.txt b/Fiocruz/MSBNK-Fiocruz-FIO00800.txt index 9a3e7b1c461..2f8043717a9 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO00800.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO00800.txt @@ -16,7 +16,7 @@ CH$LINK: CHEMSPIDER 4444875 CH$LINK: KEGG C09787 CH$LINK: KNAPSACK C00003087 CH$LINK: NIKKAJI J907.073G -CH$LINK: PUBCHEM 11975 +CH$LINK: PUBCHEM CID:5281543 CH$LINK: INCHIKEY VFXXNAVZODKBIW-SIEBBUFOSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO01039.txt b/Fiocruz/MSBNK-Fiocruz-FIO01039.txt index 5b89a6e45f2..f9eac85236f 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO01039.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO01039.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 374.17294 CH$SMILES: COc(c1)c(O)ccc(CCC(O)CC(=O)CCc(c2)cc(OC)c(O)c2)1 CH$IUPAC: InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3 CH$LINK: KEGG C17826 -CH$LINK: PUBCHEM 96024124 +CH$LINK: PUBCHEM CID:5318039 CH$LINK: INCHIKEY RSAHICAPUYTWHW-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO01040.txt b/Fiocruz/MSBNK-Fiocruz-FIO01040.txt index 98255ca2859..035e4338744 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO01040.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO01040.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 374.17294 CH$SMILES: COc(c1)c(O)ccc(CCC(O)CC(=O)CCc(c2)cc(OC)c(O)c2)1 CH$IUPAC: InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3 CH$LINK: KEGG C17826 -CH$LINK: PUBCHEM 96024124 +CH$LINK: PUBCHEM CID:5318039 CH$LINK: INCHIKEY RSAHICAPUYTWHW-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO01041.txt b/Fiocruz/MSBNK-Fiocruz-FIO01041.txt index 22f686c2527..bac720c767d 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO01041.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO01041.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 374.17294 CH$SMILES: COc(c1)c(O)ccc(CCC(O)CC(=O)CCc(c2)cc(OC)c(O)c2)1 CH$IUPAC: InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3 CH$LINK: KEGG C17826 -CH$LINK: PUBCHEM 96024124 +CH$LINK: PUBCHEM CID:5318039 CH$LINK: INCHIKEY RSAHICAPUYTWHW-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO01042.txt b/Fiocruz/MSBNK-Fiocruz-FIO01042.txt index 729056d3393..7896d366b0a 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO01042.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO01042.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 374.17294 CH$SMILES: COc(c1)c(O)ccc(CCC(O)CC(=O)CCc(c2)cc(OC)c(O)c2)1 CH$IUPAC: InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3 CH$LINK: KEGG C17826 -CH$LINK: PUBCHEM 96024124 +CH$LINK: PUBCHEM CID:5318039 CH$LINK: INCHIKEY RSAHICAPUYTWHW-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO01043.txt b/Fiocruz/MSBNK-Fiocruz-FIO01043.txt index fb671e636a7..6966e9c01db 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO01043.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO01043.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 374.17294 CH$SMILES: COc(c1)c(O)ccc(CCC(O)CC(=O)CCc(c2)cc(OC)c(O)c2)1 CH$IUPAC: InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3 CH$LINK: KEGG C17826 -CH$LINK: PUBCHEM 96024124 +CH$LINK: PUBCHEM CID:5318039 CH$LINK: INCHIKEY RSAHICAPUYTWHW-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO01044.txt b/Fiocruz/MSBNK-Fiocruz-FIO01044.txt index fd96ff43a80..e6eabdf9c3c 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO01044.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO01044.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 374.17294 CH$SMILES: COc(c1)c(O)ccc(CCC(O)CC(=O)CCc(c2)cc(OC)c(O)c2)1 CH$IUPAC: InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3 CH$LINK: KEGG C17826 -CH$LINK: PUBCHEM 96024124 +CH$LINK: PUBCHEM CID:5318039 CH$LINK: INCHIKEY RSAHICAPUYTWHW-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO01045.txt b/Fiocruz/MSBNK-Fiocruz-FIO01045.txt index 6d8053119f6..61664f051d8 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO01045.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO01045.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 374.17294 CH$SMILES: COc(c1)c(O)ccc(CCC(O)CC(=O)CCc(c2)cc(OC)c(O)c2)1 CH$IUPAC: InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3 CH$LINK: KEGG C17826 -CH$LINK: PUBCHEM 96024124 +CH$LINK: PUBCHEM CID:5318039 CH$LINK: INCHIKEY RSAHICAPUYTWHW-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO01046.txt b/Fiocruz/MSBNK-Fiocruz-FIO01046.txt index 826cdb68ada..f3f5648a324 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO01046.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO01046.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 374.17294 CH$SMILES: COc(c1)c(O)ccc(CCC(O)CC(=O)CCc(c2)cc(OC)c(O)c2)1 CH$IUPAC: InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3 CH$LINK: KEGG C17826 -CH$LINK: PUBCHEM 96024124 +CH$LINK: PUBCHEM CID:5318039 CH$LINK: INCHIKEY RSAHICAPUYTWHW-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO01047.txt b/Fiocruz/MSBNK-Fiocruz-FIO01047.txt index 2db5c2d45ad..e034dad2b40 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO01047.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO01047.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 374.17294 CH$SMILES: COc(c1)c(O)ccc(CCC(O)CC(=O)CCc(c2)cc(OC)c(O)c2)1 CH$IUPAC: InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3 CH$LINK: KEGG C17826 -CH$LINK: PUBCHEM 96024124 +CH$LINK: PUBCHEM CID:5318039 CH$LINK: INCHIKEY RSAHICAPUYTWHW-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/Fiocruz/MSBNK-Fiocruz-FIO01048.txt b/Fiocruz/MSBNK-Fiocruz-FIO01048.txt index 665b511ecfc..c0dbcce94a8 100644 --- a/Fiocruz/MSBNK-Fiocruz-FIO01048.txt +++ b/Fiocruz/MSBNK-Fiocruz-FIO01048.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 374.17294 CH$SMILES: COc(c1)c(O)ccc(CCC(O)CC(=O)CCc(c2)cc(OC)c(O)c2)1 CH$IUPAC: InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3 CH$LINK: KEGG C17826 -CH$LINK: PUBCHEM 96024124 +CH$LINK: PUBCHEM CID:5318039 CH$LINK: INCHIKEY RSAHICAPUYTWHW-UHFFFAOYSA-N AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00001.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00001.txt index 955317e2f0c..9d929a4797e 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00001.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00001.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3 CH$LINK: CAS 98-84-0 618-36-0 CH$LINK: CHEBI CHEBI:670 CH$LINK: KEGG C02455 -CH$LINK: PUBCHEM 5475 +CH$LINK: PUBCHEM CID:7408 CH$LINK: INCHIKEY RQEUFEKYXDPUSK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID40862301 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00002.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00002.txt index c2ec3d5676e..14e5456273a 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00002.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00002.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) CH$LINK: CAS 107-97-1 CH$LINK: CHEBI CHEBI:15611 CH$LINK: KEGG C00213 -CH$LINK: PUBCHEM 3513 +CH$LINK: PUBCHEM CID:1088 CH$LINK: INCHIKEY FSYKKLYZXJSNPZ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1047025 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00003.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00003.txt index fd493db27f8..67be8743b97 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00003.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00003.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3 CH$LINK: CAS 98-84-0 618-36-0 CH$LINK: CHEBI CHEBI:670 CH$LINK: KEGG C02455 -CH$LINK: PUBCHEM 5475 +CH$LINK: PUBCHEM CID:7408 CH$LINK: INCHIKEY RQEUFEKYXDPUSK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID40862301 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00004.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00004.txt index 1c6615764f8..327248ec67e 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00004.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00004.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/ CH$LINK: CAS 61-90-5 CH$LINK: CHEBI CHEBI:15603 CH$LINK: KEGG C00123 -CH$LINK: PUBCHEM 3423 +CH$LINK: PUBCHEM CID:6106 CH$LINK: INCHIKEY ROHFNLRQFUQHCH-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID9023203 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00005.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00005.txt index ab471ab7ac5..80c9b731198 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00005.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00005.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 CH$LINK: CAS 6232-19-5 CH$LINK: CHEBI CHEBI:16934 CH$LINK: KEGG C02512 -CH$LINK: PUBCHEM 5522 +CH$LINK: PUBCHEM CID:439742 CH$LINK: INCHIKEY BXRLWGXPSRYJDZ-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID90977873 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00006.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00006.txt index 5b0d99e7473..265d54175db 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00006.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00006.txt @@ -14,7 +14,7 @@ CH$EXACT_MASS: 146.05791 CH$SMILES: OC(=O)CC(C)CC(O)=O CH$IUPAC: InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) CH$LINK: CAS 626-51-7 -CH$LINK: PUBCHEM 104328554 +CH$LINK: PUBCHEM CID:12284 CH$LINK: INCHIKEY XJMMNTGIMDZPMU-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID50211649 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00009.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00009.txt index 0ec2d1afc7c..4f6fdfa47e6 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00009.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00009.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2- CH$LINK: CAS 87-69-4 CH$LINK: CHEBI CHEBI:15671 CH$LINK: KEGG C00898 -CH$LINK: PUBCHEM 4154 +CH$LINK: PUBCHEM CID:444305 CH$LINK: INCHIKEY FEWJPZIEWOKRBE-JCYAYHJZSA-N CH$LINK: COMPTOX DTXSID8023632 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00010.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00010.txt index 1e3bba4585a..7105c37b261 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00010.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00010.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/ CH$LINK: CAS 70-47-3 CH$LINK: CHEBI CHEBI:17196 CH$LINK: KEGG C00152 -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00011.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00011.txt index 51c952225ce..0c36ce77a69 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00011.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00011.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 CH$LINK: CAS 72-18-4 CH$LINK: CHEBI CHEBI:16414 CH$LINK: KEGG C00183 -CH$LINK: PUBCHEM 3483 +CH$LINK: PUBCHEM CID:6287 CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID40883233 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00012.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00012.txt index b321774c7a9..bacc4442ef1 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00012.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00012.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 CH$LINK: CAS 72-18-4 CH$LINK: CHEBI CHEBI:16414 CH$LINK: KEGG C00183 -CH$LINK: PUBCHEM 3483 +CH$LINK: PUBCHEM CID:6287 CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID40883233 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00013.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00013.txt index 057e8615658..aa9a8a26db6 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00013.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00013.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/ CH$LINK: CAS 73-32-5 CH$LINK: CHEBI CHEBI:17191 CH$LINK: KEGG C00407 -CH$LINK: PUBCHEM 3697 +CH$LINK: PUBCHEM CID:6306 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-WHFBIAKZSA-N CH$LINK: COMPTOX DTXSID1047441 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00016.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00016.txt index 7e59fa5c9ab..27d0406f458 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00016.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00016.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) CH$LINK: CAS 501-52-0 CH$LINK: CHEBI CHEBI:28631 CH$LINK: KEGG C05629 -CH$LINK: PUBCHEM 7943 +CH$LINK: PUBCHEM CID:107 CH$LINK: INCHIKEY XMIIGOLPHOKFCH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2047064 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00017.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00017.txt index ad83f847d63..6e9b5f944b4 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00017.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00017.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) CH$LINK: CAS 124-04-9 CH$LINK: CHEBI CHEBI:30832 CH$LINK: KEGG C06104 -CH$LINK: PUBCHEM 8368 +CH$LINK: PUBCHEM CID:196 CH$LINK: INCHIKEY WNLRTRBMVRJNCN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7021605 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00019.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00019.txt index ccccf8936af..5ab7f457571 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00019.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00019.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) CH$LINK: CAS 300-84-5 CH$LINK: CHEBI CHEBI:16668 CH$LINK: KEGG C00519 -CH$LINK: PUBCHEM 3802 +CH$LINK: PUBCHEM CID:107812 CH$LINK: INCHIKEY VVIUBCNYACGLLV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075380 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00020.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00020.txt index 03650928152..80394b3a53a 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00020.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00020.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) CH$LINK: CAS 156-38-7 CH$LINK: CHEBI CHEBI:18101 CH$LINK: KEGG C00642 -CH$LINK: PUBCHEM 3915 +CH$LINK: PUBCHEM CID:127 CH$LINK: INCHIKEY XQXPVVBIMDBYFF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5059745 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00021.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00021.txt index ba225988f6d..1fcd22d05aa 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00021.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00021.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H, CH$LINK: CAS 4289-98-9 CH$LINK: CHEBI CHEBI:16552 CH$LINK: KEGG C03145 -CH$LINK: PUBCHEM 6033 +CH$LINK: PUBCHEM CID:439750 CH$LINK: INCHIKEY PYUSHNKNPOHWEZ-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID80863357 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00022.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00022.txt index 6bb9e6c79be..a2837197d8d 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00022.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00022.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H, CH$LINK: CAS 4289-98-9 CH$LINK: CHEBI CHEBI:16552 CH$LINK: KEGG C03145 -CH$LINK: PUBCHEM 6033 +CH$LINK: PUBCHEM CID:439750 CH$LINK: INCHIKEY PYUSHNKNPOHWEZ-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID80863357 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00023.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00023.txt index 59efafb5e6c..18990d17c1a 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00023.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00023.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 CH$LINK: CAS 56-41-7 CH$LINK: CHEBI CHEBI:16977 CH$LINK: KEGG C00041 -CH$LINK: PUBCHEM 3343 +CH$LINK: PUBCHEM CID:5950 CH$LINK: INCHIKEY QNAYBMKLOCPYGJ-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID20873899 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00024.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00024.txt index 3b3a5fbac71..bacb6ca3a6f 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00024.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00024.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) CH$LINK: CAS 600-18-0 CH$LINK: CHEBI CHEBI:30831 CH$LINK: KEGG C00109 -CH$LINK: PUBCHEM 3409 +CH$LINK: PUBCHEM CID:58 CH$LINK: INCHIKEY TYEYBOSBBBHJIV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9060524 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00025.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00025.txt index a531879294f..aff4d677eae 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00025.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00025.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) CH$LINK: CAS 600-18-0 CH$LINK: CHEBI CHEBI:30831 CH$LINK: KEGG C00109 -CH$LINK: PUBCHEM 3409 +CH$LINK: PUBCHEM CID:58 CH$LINK: INCHIKEY TYEYBOSBBBHJIV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9060524 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00026.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00026.txt index fb5131284d1..f2540278545 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00026.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00026.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 CH$LINK: CAS 56-41-7 CH$LINK: CHEBI CHEBI:16977 CH$LINK: KEGG C00041 -CH$LINK: PUBCHEM 3343 +CH$LINK: PUBCHEM CID:5950 CH$LINK: INCHIKEY QNAYBMKLOCPYGJ-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID20873899 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00027.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00027.txt index 325bf07f32e..3b3d1af1edd 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00027.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00027.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 CH$LINK: CAS 24830-94-2 CH$LINK: CHEBI CHEBI:32826 CH$LINK: KEGG C12317 -CH$LINK: PUBCHEM 582707 +CH$LINK: PUBCHEM CID:90624 CH$LINK: INCHIKEY AYFVYJQAPQTCCC-PWNYCUMCSA-N CH$LINK: COMPTOX DTXSID40179542 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00028.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00028.txt index a2c59ad888d..e59fe326785 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00028.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00028.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10) CH$LINK: CAS 1188-21-2 CH$LINK: CHEBI CHEBI:17786 CH$LINK: KEGG C02710 -CH$LINK: PUBCHEM 5673 +CH$LINK: PUBCHEM CID:70912 CH$LINK: INCHIKEY WXNXCEHXYPACJF-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID6045870 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00029.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00029.txt index d01855ab301..b524dd74d54 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00029.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00029.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s CH$LINK: CAS 63-68-3 CH$LINK: CHEBI CHEBI:16643 CH$LINK: KEGG C00073 -CH$LINK: PUBCHEM 3373 +CH$LINK: PUBCHEM CID:6137 CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5040548 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00030.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00030.txt index 41767fb6928..97030731b0e 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00030.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00030.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) CH$LINK: CAS 614-75-5 CH$LINK: CHEBI CHEBI:28478 CH$LINK: KEGG C05852 -CH$LINK: PUBCHEM 8145 +CH$LINK: PUBCHEM CID:11970 CH$LINK: INCHIKEY CCVYRRGZDBSHFU-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1060633 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00031.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00031.txt index 006b173616c..bfaf507a7fd 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00031.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00031.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3- CH$LINK: CAS 56-86-0 CH$LINK: CHEBI CHEBI:16015 CH$LINK: KEGG C00025 -CH$LINK: PUBCHEM 3327 +CH$LINK: PUBCHEM CID:33032 CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5020659 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00032.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00032.txt index 08be2422e47..890e2b648fe 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00032.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00032.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) CH$LINK: CAS 454-29-5 CH$LINK: CHEBI CHEBI:17230 CH$LINK: KEGG C05330 -CH$LINK: PUBCHEM 7710 +CH$LINK: PUBCHEM CID:778 CH$LINK: INCHIKEY FFFHZYDWPBMWHY-UHFFFAOYSA-N AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu AC$INSTRUMENT_TYPE: EI-B diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00033.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00033.txt index 7abc81d4b25..bf7e7a041c5 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00033.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00033.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) CH$LINK: CAS 759-05-7 CH$LINK: CHEBI CHEBI:11851 CH$LINK: KEGG C00141 -CH$LINK: PUBCHEM 3441 +CH$LINK: PUBCHEM CID:49 CH$LINK: INCHIKEY QHKABHOOEWYVLI-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6061078 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00034.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00034.txt index 8fcee0516fd..7ade116a672 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00034.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00034.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) CH$LINK: CAS 759-05-7 CH$LINK: CHEBI CHEBI:11851 CH$LINK: KEGG C00141 -CH$LINK: PUBCHEM 3441 +CH$LINK: PUBCHEM CID:49 CH$LINK: INCHIKEY QHKABHOOEWYVLI-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6061078 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00036.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00036.txt index a23096b2970..1767886d52c 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00036.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00036.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 CH$LINK: KEGG C00188 -CH$LINK: PUBCHEM 3488 +CH$LINK: PUBCHEM CID:6288 CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00037.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00037.txt index 40896de15ed..e8f167ef7a8 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00037.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00037.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 CH$LINK: CAS 72-19-5 CH$LINK: CHEBI CHEBI:16857 CH$LINK: KEGG C00188 -CH$LINK: PUBCHEM 3488 +CH$LINK: PUBCHEM CID:6288 CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00038.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00038.txt index 1f928832282..be834d4f572 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00038.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00038.txt @@ -13,7 +13,7 @@ CH$SMILES: NC(=O)C(C1)NCC1 CH$IUPAC: InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1 CH$LINK: CAS 7531-52-4 CH$LINK: KEGG C19781 -CH$LINK: PUBCHEM 135626248 +CH$LINK: PUBCHEM CID:111306 CH$LINK: INCHIKEY VLJNHYLEOZPXFW-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID00226268 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00039.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00039.txt index 06af9897203..ce074928515 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00039.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00039.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 CH$LINK: CAS 56-84-8 CH$LINK: CHEBI CHEBI:17053 CH$LINK: KEGG C00049 -CH$LINK: PUBCHEM 3351 +CH$LINK: PUBCHEM CID:5960 CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID7022621 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00041.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00041.txt index 798f79c51e6..b86dc07bafc 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00041.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00041.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) CH$LINK: CAS 621-37-4 CH$LINK: CHEBI CHEBI:17445 CH$LINK: KEGG C05593 -CH$LINK: PUBCHEM 7917 +CH$LINK: PUBCHEM CID:12122 CH$LINK: INCHIKEY FVMDYYGIDFPZAX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90211148 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00042.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00042.txt index e0653040152..eb83b1d6b0f 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00042.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00042.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) CH$LINK: CAS 56-40-6 CH$LINK: CHEBI CHEBI:15428 CH$LINK: KEGG C00037 -CH$LINK: PUBCHEM 3339 +CH$LINK: PUBCHEM CID:750 CH$LINK: INCHIKEY DHMQDGOQFOQNFH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9020667 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00043.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00043.txt index 1c2bbadaef5..9d4d9af18f2 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00043.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00043.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 CH$LINK: CAS 56-45-1 CH$LINK: CHEBI CHEBI:17115 CH$LINK: KEGG C00065 -CH$LINK: PUBCHEM 3365 +CH$LINK: PUBCHEM CID:5951 CH$LINK: INCHIKEY MTCFGRXMJLQNBG-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID60883230 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00044.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00044.txt index 7ef2383b0b2..b9e865781d7 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00044.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00044.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) CH$LINK: CAS 56-40-6 CH$LINK: CHEBI CHEBI:15428 CH$LINK: KEGG C00037 -CH$LINK: PUBCHEM 3339 +CH$LINK: PUBCHEM CID:750 CH$LINK: INCHIKEY DHMQDGOQFOQNFH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9020667 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00045.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00045.txt index 081bb7e22b4..a7e6e62a283 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00045.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00045.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 CH$LINK: CAS 56-45-1 CH$LINK: CHEBI CHEBI:17115 CH$LINK: KEGG C00065 -CH$LINK: PUBCHEM 3365 +CH$LINK: PUBCHEM CID:5951 CH$LINK: INCHIKEY MTCFGRXMJLQNBG-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID60883230 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00047.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00047.txt index 9b605204ea8..1fdd140b232 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00047.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00047.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m CH$LINK: CAS 51-35-4 CH$LINK: CHEBI CHEBI:18095 CH$LINK: KEGG C01157 -CH$LINK: PUBCHEM 4385 +CH$LINK: PUBCHEM CID:5810 CH$LINK: INCHIKEY PMMYEEVYMWASQN-DMTCNVIQSA-N CH$LINK: COMPTOX DTXSID10883225 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00048.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00048.txt index 21d0d741e24..b6a17e336fa 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00048.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00048.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) CH$LINK: CAS 5006-66-6 CH$LINK: CHEBI CHEBI:16168 CH$LINK: KEGG C01020 -CH$LINK: PUBCHEM 4265 +CH$LINK: PUBCHEM CID:72924 CH$LINK: INCHIKEY BLHCMGRVFXRYRN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0057754 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00049.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00049.txt index 45cdcf9baff..707b496b6f2 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00049.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00049.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) CH$LINK: CAS 118-92-3 CH$LINK: CHEBI CHEBI:30754 CH$LINK: KEGG C00108 -CH$LINK: PUBCHEM 3408 +CH$LINK: PUBCHEM CID:227 CH$LINK: INCHIKEY RWZYAGGXGHYGMB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8020094 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00050.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00050.txt index 360c42c392a..6ec80a10cae 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00050.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00050.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 CH$LINK: CAS 327-57-1 CH$LINK: CHEBI CHEBI:18347 CH$LINK: KEGG C01933 -CH$LINK: PUBCHEM 5038 +CH$LINK: PUBCHEM CID:21236 CH$LINK: INCHIKEY LRQKBLKVPFOOQJ-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID70883362 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00052.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00052.txt index 0474ef7ca64..8135a13bfb8 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00052.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00052.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 CH$LINK: CAS 327-57-1 CH$LINK: CHEBI CHEBI:18347 CH$LINK: KEGG C01933 -CH$LINK: PUBCHEM 5038 +CH$LINK: PUBCHEM CID:21236 CH$LINK: INCHIKEY LRQKBLKVPFOOQJ-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID70883362 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00053.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00053.txt index e000a9b0100..2787ae491c8 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00053.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00053.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) CH$LINK: CAS 107-95-9 CH$LINK: CHEBI CHEBI:16958 CH$LINK: KEGG C00099 -CH$LINK: PUBCHEM 3399 +CH$LINK: PUBCHEM CID:239 CH$LINK: INCHIKEY UCMIRNVEIXFBKS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0030823 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00054.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00054.txt index 10eb9382937..8141e942602 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00054.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00054.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H CH$LINK: CAS 123-08-0 CH$LINK: CHEBI CHEBI:17597 CH$LINK: KEGG C00633 -CH$LINK: PUBCHEM 3906 +CH$LINK: PUBCHEM CID:126 CH$LINK: INCHIKEY RGHHSNMVTDWUBI-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8059552 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00055.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00055.txt index ac6081c302a..f34b0dfd927 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00055.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00055.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) CH$LINK: CAS 56-12-2 CH$LINK: CHEBI CHEBI:16865 CH$LINK: KEGG C00334 -CH$LINK: PUBCHEM 3628 +CH$LINK: PUBCHEM CID:119 CH$LINK: INCHIKEY BTCSSZJGUNDROE-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6035106 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00056.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00056.txt index 67ff66efc82..259de6f5518 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00056.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00056.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H CH$LINK: CAS 126-49-8 CH$LINK: CHEBI CHEBI:16666 CH$LINK: KEGG C00254 -CH$LINK: PUBCHEM 3553 +CH$LINK: PUBCHEM CID:1028 CH$LINK: INCHIKEY FPWMCUPFBRFMLH-XGAOUMNUSA-N CH$LINK: COMPTOX DTXSID70894110 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00059.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00059.txt index 3e33b2b0a00..2655bbf9823 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00059.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00059.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) CH$LINK: CAS 1460-34-0 CH$LINK: CHEBI CHEBI:28654 CH$LINK: KEGG C03465 -CH$LINK: PUBCHEM 6284 +CH$LINK: PUBCHEM CID:47 CH$LINK: INCHIKEY JVQYSWDUAOAHFM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID50862670 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00060.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00060.txt index 99ebbbca121..9cb6130e950 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00060.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00060.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) CH$LINK: CAS 1460-34-0 CH$LINK: CHEBI CHEBI:28654 CH$LINK: KEGG C03465 -CH$LINK: PUBCHEM 6284 +CH$LINK: PUBCHEM CID:47 CH$LINK: INCHIKEY JVQYSWDUAOAHFM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID50862670 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00061.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00061.txt index 2270268f6c0..8d973a13407 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00061.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00061.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7) CH$LINK: CAS 1113-60-6 CH$LINK: CHEBI CHEBI:30841 CH$LINK: KEGG C00168 -CH$LINK: PUBCHEM 3468 +CH$LINK: PUBCHEM CID:964 CH$LINK: INCHIKEY HHDDCCUIIUWNGJ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID40149588 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00062.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00062.txt index 8b4fcc0ed10..448dddf5100 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00062.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00062.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7) CH$LINK: CAS 1113-60-6 CH$LINK: CHEBI CHEBI:30841 CH$LINK: KEGG C00168 -CH$LINK: PUBCHEM 3468 +CH$LINK: PUBCHEM CID:964 CH$LINK: INCHIKEY HHDDCCUIIUWNGJ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID40149588 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00064.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00064.txt index c3428083f20..f691b2dd1da 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00064.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00064.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1- CH$LINK: CAS 557-24-4 CH$LINK: CHEBI CHEBI:29045 CH$LINK: KEGG C01596 -CH$LINK: PUBCHEM 4751 +CH$LINK: PUBCHEM CID:5280451 CH$LINK: INCHIKEY FSQQTNAZHBEJLS-UPHRSURJSA-N AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu AC$INSTRUMENT_TYPE: EI-B diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00065.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00065.txt index e155d6c2501..c61232c2534 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00065.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00065.txt @@ -13,7 +13,7 @@ CH$SMILES: OCc(c1)ccc(O)c1 CH$IUPAC: InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2 CH$LINK: CAS 623-05-2 CH$LINK: KEGG C17467 -CH$LINK: PUBCHEM 96023815 +CH$LINK: PUBCHEM CID:125 CH$LINK: INCHIKEY BVJSUAQZOZWCKN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8073920 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00066.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00066.txt index 8761f4af608..a75d7113d13 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00066.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00066.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-06-9 CH$LINK: CHEBI CHEBI:30764 CH$LINK: KEGG C00587 -CH$LINK: PUBCHEM 3866 +CH$LINK: PUBCHEM CID:7420 CH$LINK: INCHIKEY IJFXRHURBJZNAO-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6021610 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00067.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00067.txt index bd229d01111..5d29760c6ca 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00067.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00067.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10) CH$LINK: CAS 1948-48-7 CH$LINK: CHEBI CHEBI:28791 CH$LINK: KEGG C05574 -CH$LINK: PUBCHEM 7900 +CH$LINK: PUBCHEM CID:73064 CH$LINK: INCHIKEY BBJIPMIXTXKYLZ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID30173130 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00069.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00069.txt index 5dcc76167d1..b8468c57465 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00069.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00069.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 CH$LINK: CAS 147-85-3 CH$LINK: CHEBI CHEBI:17203 CH$LINK: KEGG C00148 -CH$LINK: PUBCHEM 3448 +CH$LINK: PUBCHEM CID:145742 CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5044021 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00071.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00071.txt index 15db6279c25..ac1ccef7826 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00071.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00071.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/ CH$LINK: CAS 611-71-2 CH$LINK: CHEBI CHEBI:17656 CH$LINK: KEGG C01983 -CH$LINK: PUBCHEM 5080 +CH$LINK: PUBCHEM CID:11914 CH$LINK: INCHIKEY IWYDHOAUDWTVEP-SSDOTTSWSA-N CH$LINK: COMPTOX DTXSID4046523 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00074.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00074.txt index dbd2275d64b..4d116966746 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00074.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00074.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) CH$LINK: CAS 660-88-8 CH$LINK: CHEBI CHEBI:15887 CH$LINK: KEGG C00431 -CH$LINK: PUBCHEM 3720 +CH$LINK: PUBCHEM CID:138 CH$LINK: INCHIKEY JJMDCOVWQOJGCB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID70216212 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00075.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00075.txt index 0a6b287a6e9..bfd4aad5803 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00075.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00075.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s CH$LINK: CAS 1115-65-7 CH$LINK: CHEBI CHEBI:16345 CH$LINK: KEGG C00606 -CH$LINK: PUBCHEM 3881 +CH$LINK: PUBCHEM CID:1549098 CH$LINK: INCHIKEY ADVPTQAUNPRNPO-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID20862546 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00077.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00077.txt index cdecb59b53f..47e3ea41d32 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00077.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00077.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H, CH$LINK: CAS 306-08-1 CH$LINK: CHEBI CHEBI:545959 CH$LINK: KEGG C05582 -CH$LINK: PUBCHEM 7908 +CH$LINK: PUBCHEM CID:1738 CH$LINK: INCHIKEY QRMZSPFSDQBLIX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5059791 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00078.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00078.txt index 68fb10e4538..0267fd20b3b 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00078.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00078.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 CH$LINK: CAS 70-26-8 CH$LINK: CHEBI CHEBI:15729 CH$LINK: KEGG C00077 -CH$LINK: PUBCHEM 3377 +CH$LINK: PUBCHEM CID:6262 CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID00883219 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00082.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00082.txt index 5a8c724360a..0e58eae5f63 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00082.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00082.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H, CH$LINK: CAS 1492-23-5 CH$LINK: CHEBI CHEBI:16160 CH$LINK: KEGG C01118 -CH$LINK: PUBCHEM 4349 +CH$LINK: PUBCHEM CID:439406 CH$LINK: INCHIKEY GNISQJGXJIDKDJ-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID60164192 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00083.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00083.txt index 051920792a7..3f6bc9bf4d5 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00083.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00083.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12 CH$LINK: CAS 54-16-0 CH$LINK: CHEBI CHEBI:27823 CH$LINK: KEGG C05635 -CH$LINK: PUBCHEM 7946 +CH$LINK: PUBCHEM CID:1826 CH$LINK: INCHIKEY DUUGKQCEGZLZNO-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID50861582 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00084.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00084.txt index 9c9217624aa..b8695348e1f 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00084.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00084.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12 CH$LINK: CAS 54-16-0 CH$LINK: CHEBI CHEBI:27823 CH$LINK: KEGG C05635 -CH$LINK: PUBCHEM 7946 +CH$LINK: PUBCHEM CID:1826 CH$LINK: INCHIKEY DUUGKQCEGZLZNO-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID50861582 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00087.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00087.txt index 0a1613d4641..12846012a69 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00087.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00087.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11, CH$LINK: CAS 138-59-0 CH$LINK: CHEBI CHEBI:16119 CH$LINK: KEGG C00493 -CH$LINK: PUBCHEM 3776 +CH$LINK: PUBCHEM CID:8742 CH$LINK: INCHIKEY JXOHGGNKMLTUBP-HSUXUTPPSA-N CH$LINK: COMPTOX DTXSID4032039 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00088.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00088.txt index 69af7885598..9e35fb621ad 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00088.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00088.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,1 CH$LINK: CAS 1946-82-3 CH$LINK: CHEBI CHEBI:35704 CH$LINK: KEGG C12989 -CH$LINK: PUBCHEM 583378 +CH$LINK: PUBCHEM CID:92907 CH$LINK: INCHIKEY VEYYWZRYIYDQJM-ZETCQYMHSA-N AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu AC$INSTRUMENT_TYPE: EI-B diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00089.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00089.txt index c90e9101c9d..84ef5990904 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00089.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00089.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,1 CH$LINK: CAS 1946-82-3 CH$LINK: CHEBI CHEBI:35704 CH$LINK: KEGG C12989 -CH$LINK: PUBCHEM 583378 +CH$LINK: PUBCHEM CID:92907 CH$LINK: INCHIKEY VEYYWZRYIYDQJM-ZETCQYMHSA-N AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu AC$INSTRUMENT_TYPE: EI-B diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00090.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00090.txt index e61d0d57be5..a3a2c97ad9a 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00090.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00090.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 CH$LINK: CAS 61-54-1 CH$LINK: CHEBI CHEBI:16765 CH$LINK: KEGG C00398 -CH$LINK: PUBCHEM 3688 +CH$LINK: PUBCHEM CID:1150 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2075340 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00093.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00093.txt index 695b36a7a57..73f0b8535c6 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00093.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00093.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13 CH$LINK: CAS 156-39-8 CH$LINK: CHEBI CHEBI:15999 CH$LINK: KEGG C01179 -CH$LINK: PUBCHEM 4406 +CH$LINK: PUBCHEM CID:979 CH$LINK: INCHIKEY KKADPXVIOXHVKN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80166017 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00094.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00094.txt index cf6de825095..96a42d36af8 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00094.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00094.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12 CH$LINK: CAS 492-27-3 CH$LINK: CHEBI CHEBI:18344 CH$LINK: KEGG C01717 -CH$LINK: PUBCHEM 4854 +CH$LINK: PUBCHEM CID:3845 CH$LINK: INCHIKEY HCZHHEIFKROPDY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075417 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00095.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00095.txt index 1ef1e0bb790..850a707e09b 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00095.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00095.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H CH$LINK: CAS 59-00-7 CH$LINK: CHEBI CHEBI:71201 CH$LINK: KEGG C02470 -CH$LINK: PUBCHEM 5485 +CH$LINK: PUBCHEM CID:5699 CH$LINK: INCHIKEY FBZONXHGGPHHIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90207728 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00096.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00096.txt index 7fb8bcc6df5..ce88d969cf1 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00096.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00096.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/ CH$LINK: CAS 5959-95-5 CH$LINK: CHEBI CHEBI:17061 CH$LINK: KEGG C00819 -CH$LINK: PUBCHEM 4077 +CH$LINK: PUBCHEM CID:145815 CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-GSVOUGTGSA-N CH$LINK: COMPTOX DTXSID6046345 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00100.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00100.txt index 9b02a9aa62d..bc9a5ff6d3d 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00100.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00100.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 CH$LINK: CAS 51-67-2 CH$LINK: CHEBI CHEBI:15760 CH$LINK: KEGG C00483 -CH$LINK: PUBCHEM 3766 +CH$LINK: PUBCHEM CID:5610 CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2043874 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00101.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00101.txt index 73a4565afb1..5f8fc2e9a7d 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00101.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00101.txt @@ -14,7 +14,7 @@ CH$SMILES: OC(=O)[C@H](N)CCC[C@H](N)C(O)=O CH$IUPAC: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ CH$LINK: CHEBI CHEBI:16488 CH$LINK: KEGG C00680 -CH$LINK: PUBCHEM 3949 +CH$LINK: PUBCHEM CID:99290 CH$LINK: INCHIKEY GMKMEZVLHJARHF-SYDPRGILSA-N AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu AC$INSTRUMENT_TYPE: EI-B diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00103.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00103.txt index 8b6f4cbe0cc..394004215b8 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00103.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00103.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 CH$LINK: CAS 52-90-4 CH$LINK: CHEBI CHEBI:17561 CH$LINK: KEGG C00097 -CH$LINK: PUBCHEM 3397 +CH$LINK: PUBCHEM CID:5862 CH$LINK: INCHIKEY XUJNEKJLAYXESH-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID8022876 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00104.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00104.txt index 46bf93b6a26..9771e17a9e6 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00104.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00104.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3 CH$LINK: CAS 501-75-7 CH$LINK: CHEBI CHEBI:29009 CH$LINK: KEGG C05127 -CH$LINK: PUBCHEM 7548 +CH$LINK: PUBCHEM CID:3614 CH$LINK: INCHIKEY FHQDWPCFSJMNCT-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID30198207 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00105.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00105.txt index b7b3d993c63..ebd35495e10 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00105.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00105.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) CH$LINK: CAS 451-13-8 CH$LINK: CHEBI CHEBI:44747 CH$LINK: KEGG C00544 -CH$LINK: PUBCHEM 3825 +CH$LINK: PUBCHEM CID:780 CH$LINK: INCHIKEY IGMNYECMUMZDDF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1060005 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00106.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00106.txt index 7239312ed6d..4239472906e 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00106.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00106.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2, CH$LINK: CAS 535-34-2 CH$LINK: CHEBI CHEBI:17755 CH$LINK: KEGG C00542 -CH$LINK: PUBCHEM 3823 +CH$LINK: PUBCHEM CID:834 CH$LINK: INCHIKEY ILRYLPWNYFXEMH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID50861587 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00107.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00107.txt index 9c9519ce40d..87d8829c117 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00107.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00107.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2, CH$LINK: CAS 535-34-2 CH$LINK: CHEBI CHEBI:17755 CH$LINK: KEGG C00542 -CH$LINK: PUBCHEM 3823 +CH$LINK: PUBCHEM CID:834 CH$LINK: INCHIKEY ILRYLPWNYFXEMH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID50861587 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00108.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00108.txt index 493f62c0604..72d75c1bb60 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00108.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00108.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) CH$LINK: CAS 490-79-9 CH$LINK: CHEBI CHEBI:17189 CH$LINK: KEGG C00628 -CH$LINK: PUBCHEM 3901 +CH$LINK: PUBCHEM CID:3469 CH$LINK: INCHIKEY WXTMDXOMEHJXQO-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4060078 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00111.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00111.txt index 4ca9b261b40..a6533d14e81 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00111.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00111.txt @@ -13,7 +13,7 @@ CH$SMILES: OC(=O)[C@@](O)(C1)CC(=O)[C@@H](O)[C@H](O)1 CH$IUPAC: InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1 CH$LINK: CHEBI CHEBI:17947 CH$LINK: KEGG C00944 -CH$LINK: PUBCHEM 4196 +CH$LINK: PUBCHEM CID:439351 CH$LINK: INCHIKEY WVMWZWGZRAXUBK-SYTVJDICSA-N AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu AC$INSTRUMENT_TYPE: EI-B diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00112.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00112.txt index 7895676e701..2a2a72e418d 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00112.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00112.txt @@ -14,7 +14,7 @@ CH$SMILES: NC(=O)NC(CC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1 CH$LINK: CHEBI CHEBI:15859 CH$LINK: KEGG C00438 -CH$LINK: PUBCHEM 3727 +CH$LINK: PUBCHEM CID:93072 CH$LINK: INCHIKEY HLKXYZVTANABHZ-REOHCLBHSA-N AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu AC$INSTRUMENT_TYPE: EI-B diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00115.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00115.txt index ff3edee9dbd..1ba33d170f8 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00115.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00115.txt @@ -14,7 +14,7 @@ CH$SMILES: Oc(c1)ccc(c1)[C@H](O)C(O)=O CH$IUPAC: InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1 CH$LINK: CHEBI CHEBI:32802 CH$LINK: KEGG C03198 -CH$LINK: PUBCHEM 6075 +CH$LINK: PUBCHEM CID:439940 CH$LINK: INCHIKEY YHXHKYRQLYQUIH-ZETCQYMHSA-N AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu AC$INSTRUMENT_TYPE: EI-B diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00116.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00116.txt index 5e4f0ab7830..3f93cec33d5 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00116.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00116.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 CH$LINK: CAS 462-94-2 CH$LINK: CHEBI CHEBI:18127 CH$LINK: KEGG C01672 -CH$LINK: PUBCHEM 4816 +CH$LINK: PUBCHEM CID:273 CH$LINK: INCHIKEY VHRGRCVQAFMJIZ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5075448 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00119.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00119.txt index 4c8774c58ac..3f027cde1fb 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00119.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00119.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0 CH$LINK: CAS 56-87-1 CH$LINK: CHEBI CHEBI:18019 CH$LINK: KEGG C00047 -CH$LINK: PUBCHEM 3349 +CH$LINK: PUBCHEM CID:5962 CH$LINK: INCHIKEY KDXKERNSBIXSRK-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID6023232 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00120.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00120.txt index c9e1b37d980..e35d9568256 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00120.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00120.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0 CH$LINK: CAS 56-87-1 CH$LINK: CHEBI CHEBI:18019 CH$LINK: KEGG C00047 -CH$LINK: PUBCHEM 3349 +CH$LINK: PUBCHEM CID:5962 CH$LINK: INCHIKEY KDXKERNSBIXSRK-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID6023232 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00121.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00121.txt index 98924612bb2..a5b64d8bf6b 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00121.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00121.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10 CH$LINK: CAS 6205-08-9 CH$LINK: CHEBI CHEBI:16543 CH$LINK: KEGG C00437 -CH$LINK: PUBCHEM 3726 +CH$LINK: PUBCHEM CID:439232 CH$LINK: INCHIKEY JRLGPAXAGHMNOL-LURJTMIESA-N CH$LINK: COMPTOX DTXSID80331400 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00122.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00122.txt index 589d36da7f6..195600f91ca 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00122.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00122.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10 CH$LINK: CAS 6205-08-9 CH$LINK: CHEBI CHEBI:16543 CH$LINK: KEGG C00437 -CH$LINK: PUBCHEM 3726 +CH$LINK: PUBCHEM CID:439232 CH$LINK: INCHIKEY JRLGPAXAGHMNOL-LURJTMIESA-N CH$LINK: COMPTOX DTXSID80331400 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00123.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00123.txt index de9c4638cb7..bf4671c0313 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00123.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00123.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 CH$LINK: CAS 124-20-9 CH$LINK: CHEBI CHEBI:16610 CH$LINK: KEGG C00315 -CH$LINK: PUBCHEM 3609 +CH$LINK: PUBCHEM CID:1102 CH$LINK: INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4036645 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00124.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00124.txt index 9143f8bd586..3aa60edb9e5 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00124.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00124.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) CH$LINK: CAS 122-59-8 CH$LINK: CHEBI CHEBI:8075 CH$LINK: KEGG C02181 -CH$LINK: PUBCHEM 5253 +CH$LINK: PUBCHEM CID:19188 CH$LINK: INCHIKEY LCPDWSOZIOUXRV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9025873 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00125.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00125.txt index b2451952b76..74417fcb68d 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00125.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00125.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) CH$LINK: CAS 50-78-2 CH$LINK: CHEBI CHEBI:15365 CH$LINK: KEGG C01405 -CH$LINK: PUBCHEM 4594 +CH$LINK: PUBCHEM CID:2244 CH$LINK: INCHIKEY BSYNRYMUTXBXSQ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5020108 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00127.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00127.txt index 039a7f57632..7232d40e37a 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00127.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00127.txt @@ -16,7 +16,7 @@ CH$SMILES: CC[C@H](O)C(O)=O CH$IUPAC: InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 CH$LINK: CHEBI CHEBI:1148 CH$LINK: KEGG C05984 -CH$LINK: PUBCHEM 8262 +CH$LINK: PUBCHEM CID:440864 CH$LINK: INCHIKEY AFENDNXGAFYKQO-VKHMYHEASA-N AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu AC$INSTRUMENT_TYPE: EI-B diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00128.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00128.txt index 7533371b471..b599c279572 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00128.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00128.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) CH$LINK: CAS 124-07-2 CH$LINK: CHEBI CHEBI:28837 CH$LINK: KEGG C06423 -CH$LINK: PUBCHEM 8658 +CH$LINK: PUBCHEM CID:379 CH$LINK: INCHIKEY WWZKQHOCKIZLMA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021645 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00129.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00129.txt index 0850930d830..d64fbfb7906 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00129.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00129.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) CH$LINK: CAS 112-05-0 CH$LINK: CHEBI CHEBI:29019 CH$LINK: KEGG C01601 -CH$LINK: PUBCHEM 4755 +CH$LINK: PUBCHEM CID:8158 CH$LINK: INCHIKEY FBUKVWPVBMHYJY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021641 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00130.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00130.txt index 1f2f2c40859..ba0a38fc901 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00130.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00130.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13, CH$LINK: CAS 143-07-7 CH$LINK: CHEBI CHEBI:30805 CH$LINK: KEGG C02679 -CH$LINK: PUBCHEM 5649 +CH$LINK: PUBCHEM CID:3893 CH$LINK: INCHIKEY POULHZVOKOAJMA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5021590 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00131.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00131.txt index dc7060d1362..e1bb1b3b9aa 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00131.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00131.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 505-48-6 CH$LINK: CHEBI CHEBI:9300 CH$LINK: KEGG C08278 -CH$LINK: PUBCHEM 10476 +CH$LINK: PUBCHEM CID:10457 CH$LINK: INCHIKEY TYFQFVWCELRYAO-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8021644 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00132.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00132.txt index 4f8bc28981e..fa8083f28f5 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00132.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00132.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) CH$LINK: CAS 98-92-0 CH$LINK: CHEBI CHEBI:17154 CH$LINK: KEGG C00153 -CH$LINK: PUBCHEM 3453 +CH$LINK: PUBCHEM CID:936 CH$LINK: INCHIKEY DFPAKSUCGFBDDF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2020929 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00133.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00133.txt index 8b5402bd0dc..4c804f01f3d 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00133.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00133.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) CH$LINK: CAS 111-16-0 CH$LINK: CHEBI CHEBI:30531 CH$LINK: KEGG C02656 -CH$LINK: PUBCHEM 5629 +CH$LINK: PUBCHEM CID:385 CH$LINK: INCHIKEY WLJVNTCWHIRURA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5021598 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00134.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00134.txt index 4a5f492b0eb..70e9ede6ce2 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00134.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00134.txt @@ -13,7 +13,7 @@ CH$SMILES: COc(c1)cc(O)c(c1)C(C)=O CH$IUPAC: InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3 CH$LINK: CAS 552-41-0 CH$LINK: KEGG C10712 -CH$LINK: PUBCHEM 12895 +CH$LINK: PUBCHEM CID:11092 CH$LINK: INCHIKEY UILPJVPSNHJFIK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1022059 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00135.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00135.txt index da584c5a025..53556405b89 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00135.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00135.txt @@ -13,7 +13,7 @@ CH$SMILES: COc(c1)cc(O)c(c1)C(C)=O CH$IUPAC: InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3 CH$LINK: CAS 552-41-0 CH$LINK: KEGG C10712 -CH$LINK: PUBCHEM 12895 +CH$LINK: PUBCHEM CID:11092 CH$LINK: INCHIKEY UILPJVPSNHJFIK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1022059 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00136.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00136.txt index 11835d21b69..0857331944e 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00136.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00136.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) CH$LINK: CAS 142-08-5 CH$LINK: CHEBI CHEBI:16540 CH$LINK: KEGG C02502 -CH$LINK: PUBCHEM 5514 +CH$LINK: PUBCHEM CID:8871 CH$LINK: INCHIKEY UBQKCCHYAOITMY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2051716 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00138.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00138.txt index 1e2e6be5530..ff667589dba 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00138.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00138.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) CH$LINK: CAS 110-94-1 CH$LINK: CHEBI CHEBI:17859 CH$LINK: KEGG C00489 -CH$LINK: PUBCHEM 3772 +CH$LINK: PUBCHEM CID:743 CH$LINK: INCHIKEY JFCQEDHGNNZCLN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2021654 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00139.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00139.txt index 0e32549af94..1408f2757b9 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00139.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00139.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H CH$LINK: CAS 87-66-1 CH$LINK: CHEBI CHEBI:16164 CH$LINK: KEGG C01108 -CH$LINK: PUBCHEM 4340 +CH$LINK: PUBCHEM CID:1057 CH$LINK: INCHIKEY WQGWDDDVZFFDIG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6025983 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00140.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00140.txt index 81715f2167b..a5c5fd6acd9 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00140.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00140.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: CHEBI CHEBI:30763 CH$LINK: KEGG C00156 -CH$LINK: PUBCHEM 3456 +CH$LINK: PUBCHEM CID:135 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3026647 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00141.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00141.txt index af3e7a586b8..af0d0dbcfee 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00141.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00141.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) CH$LINK: CAS 79-14-1 CH$LINK: CHEBI CHEBI:17497 CH$LINK: KEGG C00160 -CH$LINK: PUBCHEM 3460 +CH$LINK: PUBCHEM CID:757 CH$LINK: INCHIKEY AEMRFAOFKBGASW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0025363 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00142.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00142.txt index 16b0bb4cec8..417e76815c0 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00142.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00142.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) CH$LINK: CAS 141-82-2 CH$LINK: CHEBI CHEBI:30794 CH$LINK: KEGG C00383 -CH$LINK: PUBCHEM 3673 +CH$LINK: PUBCHEM CID:867 CH$LINK: INCHIKEY OFOBLEOULBTSOW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7021659 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00143.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00143.txt index 534fa008dde..e858322dc95 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00143.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00143.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) CH$LINK: CAS 7664-38-2 CH$LINK: CHEBI CHEBI:18367 CH$LINK: KEGG C00009 -CH$LINK: PUBCHEM 3311 +CH$LINK: PUBCHEM CID:1004 CH$LINK: INCHIKEY NBIIXXVUZAFLBC-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5024263 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00144.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00144.txt index b3dcc860c58..8a6398dab68 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00144.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00144.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10) CH$LINK: CAS 118-90-1 CH$LINK: CHEBI CHEBI:36632 CH$LINK: KEGG C07215 -CH$LINK: PUBCHEM 9424 +CH$LINK: PUBCHEM CID:8373 CH$LINK: INCHIKEY ZWLPBLYKEWSWPD-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6026161 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00145.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00145.txt index eacad2bdef1..0b9fa934417 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00145.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00145.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+ CH$LINK: CAS 104-54-1 CH$LINK: CHEBI CHEBI:17177 CH$LINK: KEGG C02394 -CH$LINK: PUBCHEM 5428 +CH$LINK: PUBCHEM CID:5315892 CH$LINK: INCHIKEY OOCCDEMITAIZTP-QPJJXVBHSA-N AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu AC$INSTRUMENT_TYPE: EI-B diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00146.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00146.txt index f481dea8628..8d6e64e334d 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00146.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00146.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2 CH$LINK: CAS 501-94-0 CH$LINK: CHEBI CHEBI:1879 CH$LINK: KEGG C06044 -CH$LINK: PUBCHEM 8315 +CH$LINK: PUBCHEM CID:10393 CH$LINK: INCHIKEY YCCILVSKPBXVIP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8060111 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00147.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00147.txt index 8e44c869e68..f0e877364c3 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00147.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00147.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 CH$LINK: CAS 501-30-4 CH$LINK: CHEBI CHEBI:43572 CH$LINK: KEGG C14516 -CH$LINK: PUBCHEM 17395516 +CH$LINK: PUBCHEM CID:3840 CH$LINK: INCHIKEY BEJNERDRQOWKJM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2040236 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00149.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00149.txt index a6fd11730bb..4a9d65c7743 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00149.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00149.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) CH$LINK: CAS 65-85-0 CH$LINK: CHEBI CHEBI:30746 CH$LINK: KEGG C00180 -CH$LINK: PUBCHEM 3480 +CH$LINK: PUBCHEM CID:243 CH$LINK: INCHIKEY WPYMKLBDIGXBTP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6020143 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00152.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00152.txt index 4d2b822e513..f102b697cef 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00152.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00152.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2 CH$LINK: CAS 1192-20-7 CH$LINK: CHEBI CHEBI:17289 CH$LINK: KEGG C02926 -CH$LINK: PUBCHEM 5848 +CH$LINK: PUBCHEM CID:73509 CH$LINK: INCHIKEY QJPWUUJVYOJNMH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID00862589 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00153.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00153.txt index 113b1880e45..785589f9f1a 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00153.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00153.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,1 CH$LINK: CAS 503-49-1 CH$LINK: CHEBI CHEBI:16831 CH$LINK: KEGG C03761 -CH$LINK: PUBCHEM 6518 +CH$LINK: PUBCHEM CID:1662 CH$LINK: INCHIKEY NPOAOTPXWNWTSH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90198304 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00156.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00156.txt index 8a905cf0bef..a5c2a09f92a 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00156.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00156.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) CH$LINK: CAS 88-99-3 CH$LINK: CHEBI CHEBI:29069 CH$LINK: KEGG C01606 -CH$LINK: PUBCHEM 4759 +CH$LINK: PUBCHEM CID:1017 CH$LINK: INCHIKEY XNGIFLGASWRNHJ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8021484 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00157.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00157.txt index 5c087a1c2ac..a8c74d53326 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00157.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00157.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 CH$LINK: CAS 367-47-5 CH$LINK: CHEBI CHEBI:5445 CH$LINK: KEGG C02154 -CH$LINK: PUBCHEM 5231 +CH$LINK: PUBCHEM CID:751 CH$LINK: INCHIKEY MNQZXJOMYWMBOU-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90861586 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00158.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00158.txt index b040702df46..258fcb19afa 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00158.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00158.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 CH$LINK: CAS 367-47-5 CH$LINK: CHEBI CHEBI:5445 CH$LINK: KEGG C02154 -CH$LINK: PUBCHEM 5231 +CH$LINK: PUBCHEM CID:751 CH$LINK: INCHIKEY MNQZXJOMYWMBOU-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90861586 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00159.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00159.txt index a3c8abd3379..fc4ca409398 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00159.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00159.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 CH$LINK: CAS 96-26-4 CH$LINK: CHEBI CHEBI:16016 CH$LINK: KEGG C00184 -CH$LINK: PUBCHEM 3484 +CH$LINK: PUBCHEM CID:670 CH$LINK: INCHIKEY RXKJFZQQPQGTFL-UHFFFAOYSA-N AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu AC$INSTRUMENT_TYPE: EI-B diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00160.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00160.txt index 7f3394f86a9..2657638019a 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00160.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00160.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m1/s1 CH$LINK: CAS 1114-34-7 CH$LINK: CHEBI CHEBI:16789 CH$LINK: KEGG C00476 -CH$LINK: PUBCHEM 3759 +CH$LINK: PUBCHEM CID:439240 CH$LINK: INCHIKEY SRBFZHDQGSBBOR-AGQMPKSLSA-N CH$LINK: COMPTOX DTXSID7046540 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00161.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00161.txt index 72f9113bdca..f4d4537dcb7 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00161.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00161.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m1/s1 CH$LINK: CAS 1114-34-7 CH$LINK: CHEBI CHEBI:16789 CH$LINK: KEGG C00476 -CH$LINK: PUBCHEM 3759 +CH$LINK: PUBCHEM CID:439240 CH$LINK: INCHIKEY SRBFZHDQGSBBOR-AGQMPKSLSA-N CH$LINK: COMPTOX DTXSID7046540 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00162.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00162.txt index def351d843c..4a21b62f9ce 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00162.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00162.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) CH$LINK: CAS 617-48-1 CH$LINK: CHEBI CHEBI:6650 CH$LINK: KEGG C00711 -CH$LINK: PUBCHEM 3977 +CH$LINK: PUBCHEM CID:525 CH$LINK: INCHIKEY BJEPYKJPYRNKOW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0027640 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00166.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00166.txt index cb515dd2390..83dff11f203 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00166.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00166.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) CH$LINK: CAS 110-15-6 CH$LINK: CHEBI CHEBI:15741 CH$LINK: KEGG C00042 -CH$LINK: PUBCHEM 3344 +CH$LINK: PUBCHEM CID:1110 CH$LINK: INCHIKEY KDYFGRWQOYBRFD-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6023602 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00169.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00169.txt index b9c11487bab..434c9ead2a5 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00169.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00169.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1 CH$LINK: CAS 25990-60-7 CH$LINK: CHEBI CHEBI:18222 CH$LINK: KEGG C01394 -CH$LINK: PUBCHEM 4585 +CH$LINK: PUBCHEM CID:6027 CH$LINK: INCHIKEY SRBFZHDQGSBBOR-LECHCGJUSA-N AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu AC$INSTRUMENT_TYPE: EI-B diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00170.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00170.txt index caa4bb8ca04..12c2fdf80a9 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00170.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00170.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1 CH$LINK: CAS 25990-60-7 CH$LINK: CHEBI CHEBI:18222 CH$LINK: KEGG C01394 -CH$LINK: PUBCHEM 4585 +CH$LINK: PUBCHEM CID:6027 CH$LINK: INCHIKEY SRBFZHDQGSBBOR-LECHCGJUSA-N AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu AC$INSTRUMENT_TYPE: EI-B diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00171.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00171.txt index d81e51c28d6..aa4da87e98d 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00171.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00171.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+ CH$LINK: CAS 87-99-0 CH$LINK: CHEBI CHEBI:17151 CH$LINK: KEGG C00379 -CH$LINK: PUBCHEM 3669 +CH$LINK: PUBCHEM CID:6912 CH$LINK: INCHIKEY HEBKCHPVOIAQTA-SCDXWVJYSA-N CH$LINK: COMPTOX DTXSID7042514 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00175.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00175.txt index 783ce36dec0..07feb45ad7d 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00175.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00175.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 CH$LINK: CAS 56-81-5 CH$LINK: CHEBI CHEBI:17754 CH$LINK: KEGG C00116 -CH$LINK: PUBCHEM 3416 +CH$LINK: PUBCHEM CID:753 CH$LINK: INCHIKEY PEDCQBHIVMGVHV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9020663 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00176.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00176.txt index 8b9c1595e0c..3e06cc9f3ca 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00176.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00176.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 CH$LINK: CAS 473-81-4 CH$LINK: CHEBI CHEBI:32398 CH$LINK: KEGG C00258 -CH$LINK: PUBCHEM 3557 +CH$LINK: PUBCHEM CID:439194 CH$LINK: INCHIKEY RBNPOMFGQQGHHO-UWTATZPHSA-N AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu AC$INSTRUMENT_TYPE: EI-B diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00177.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00177.txt index 36bbf919b22..8d3af39143c 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00177.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00177.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m1/ CH$LINK: CAS 551-84-8 CH$LINK: CHEBI CHEBI:17140 CH$LINK: KEGG C00310 -CH$LINK: PUBCHEM 3604 +CH$LINK: PUBCHEM CID:439204 CH$LINK: INCHIKEY LQXVFWRQNMEDEE-OVEKKEMJSA-N AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu AC$INSTRUMENT_TYPE: EI-B diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00179.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00179.txt index f9305992e3b..49e0a1890ba 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00179.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00179.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5?/m1/ CH$LINK: CAS 488-84-6 CH$LINK: CHEBI CHEBI:17173 CH$LINK: KEGG C00309 -CH$LINK: PUBCHEM 3603 +CH$LINK: PUBCHEM CID:439203 CH$LINK: INCHIKEY LQXVFWRQNMEDEE-ZZKAVYKESA-N CH$LINK: COMPTOX DTXSID70964120 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00180.txt b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00180.txt index cfa763ae161..256614bcb02 100644 --- a/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00180.txt +++ b/GL_Sciences_Inc/MSBNK-GL_Sciences_Inc-GLS00180.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 CH$LINK: CAS 79-33-4 CH$LINK: CHEBI CHEBI:422 CH$LINK: KEGG C00186 -CH$LINK: PUBCHEM 3486 +CH$LINK: PUBCHEM CID:107689 CH$LINK: INCHIKEY JVTAAEKCZFNVCJ-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID6034689 AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu diff --git a/Kazusa/MSBNK-Kazusa-KZ000067.txt b/Kazusa/MSBNK-Kazusa-KZ000067.txt index 554434b9106..852604ef1dd 100644 --- a/Kazusa/MSBNK-Kazusa-KZ000067.txt +++ b/Kazusa/MSBNK-Kazusa-KZ000067.txt @@ -10,7 +10,7 @@ CH$FORMULA: C9H13NO2 CH$EXACT_MASS: 167.09463 CH$SMILES: CNC[C@H](O)c(c1)cc(O)cc1 CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 -CH$LINK: CAS 61-76-7 +CH$LINK: CAS 59-42-7 CH$LINK: INCHIKEY SONNWYBIRXJNDC-VIFPVBQESA-N CH$LINK: COMPTOX DTXSID9023465 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO004267.txt b/Keio_Univ/MSBNK-Keio_Univ-KO004267.txt index f7a0be344e4..b9eb354886f 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO004267.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO004267.txt @@ -14,6 +14,7 @@ CH$LINK: CAS 119-44-8 CH$LINK: PUBCHEM CID:135403800 CH$LINK: INCHIKEY VURKRJGMSKJIQX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID70152282 +AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008806.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008806.txt index 20e3b25a60c..78cec42d755 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008806.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008806.txt @@ -12,7 +12,7 @@ CH$SMILES: OC[C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H]1O[C@H](O2)[C@@H](NC)[C@@H CH$IUPAC: InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20+,21-/m1/s1 CH$LINK: CAS 37321-09-8 CH$LINK: KEGG C01555 -CH$LINK: PUBCHEM 4713 +CH$LINK: PUBCHEM CID:3081545 CH$LINK: INCHIKEY XZNUGFQTQHRASN-UXNWEDNLSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008807.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008807.txt index b66a5451c03..738f6be2701 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008807.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008807.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H, CH$LINK: CAS 77928-70-2 CH$LINK: CHEBI CHEBI:17312 CH$LINK: KEGG C02567 -CH$LINK: PUBCHEM 5564 +CH$LINK: PUBCHEM CID:916 CH$LINK: INCHIKEY GUNURVWAJRRUAV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID40180274 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008808.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008808.txt index 79203ef580b..e501eafdf13 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008808.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008808.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H, CH$LINK: CAS 77928-70-2 CH$LINK: CHEBI CHEBI:17312 CH$LINK: KEGG C02567 -CH$LINK: PUBCHEM 5564 +CH$LINK: PUBCHEM CID:916 CH$LINK: INCHIKEY GUNURVWAJRRUAV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID40180274 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008809.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008809.txt index 2087a266fe7..6ca85657434 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008809.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008809.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H, CH$LINK: CAS 77928-70-2 CH$LINK: CHEBI CHEBI:17312 CH$LINK: KEGG C02567 -CH$LINK: PUBCHEM 5564 +CH$LINK: PUBCHEM CID:916 CH$LINK: INCHIKEY GUNURVWAJRRUAV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID40180274 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008810.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008810.txt index ebed54fbc41..86d490ba457 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008810.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008810.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H, CH$LINK: CAS 77928-70-2 CH$LINK: CHEBI CHEBI:17312 CH$LINK: KEGG C02567 -CH$LINK: PUBCHEM 5564 +CH$LINK: PUBCHEM CID:916 CH$LINK: INCHIKEY GUNURVWAJRRUAV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID40180274 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008811.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008811.txt index 2834dbe67e5..cadd46af07c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008811.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008811.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H, CH$LINK: CAS 77928-70-2 CH$LINK: CHEBI CHEBI:17312 CH$LINK: KEGG C02567 -CH$LINK: PUBCHEM 5564 +CH$LINK: PUBCHEM CID:916 CH$LINK: INCHIKEY GUNURVWAJRRUAV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID40180274 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008812.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008812.txt index b79464912f6..7335f73e37c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008812.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008812.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-1 CH$LINK: CAS 24240-04-8 485-91-6 CH$LINK: CHEBI CHEBI:17390 CH$LINK: KEGG C02134 -CH$LINK: PUBCHEM 5213 +CH$LINK: PUBCHEM CID:98570 CH$LINK: INCHIKEY HYBRYAPKQCZIAE-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008813.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008813.txt index 427a5c3ef9e..e499990bcbc 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008813.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008813.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-1 CH$LINK: CAS 24240-04-8 485-91-6 CH$LINK: CHEBI CHEBI:17390 CH$LINK: KEGG C02134 -CH$LINK: PUBCHEM 5213 +CH$LINK: PUBCHEM CID:98570 CH$LINK: INCHIKEY HYBRYAPKQCZIAE-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008814.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008814.txt index 4181920512e..a89970092fe 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008814.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008814.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-1 CH$LINK: CAS 24240-04-8 485-91-6 CH$LINK: CHEBI CHEBI:17390 CH$LINK: KEGG C02134 -CH$LINK: PUBCHEM 5213 +CH$LINK: PUBCHEM CID:98570 CH$LINK: INCHIKEY HYBRYAPKQCZIAE-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008815.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008815.txt index d25054babbc..5c2f9e91f81 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008815.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008815.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-1 CH$LINK: CAS 24240-04-8 485-91-6 CH$LINK: CHEBI CHEBI:17390 CH$LINK: KEGG C02134 -CH$LINK: PUBCHEM 5213 +CH$LINK: PUBCHEM CID:98570 CH$LINK: INCHIKEY HYBRYAPKQCZIAE-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008816.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008816.txt index 2922a465d79..9099aadde3d 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008816.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008816.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-1 CH$LINK: CAS 24240-04-8 485-91-6 CH$LINK: CHEBI CHEBI:17390 CH$LINK: KEGG C02134 -CH$LINK: PUBCHEM 5213 +CH$LINK: PUBCHEM CID:98570 CH$LINK: INCHIKEY HYBRYAPKQCZIAE-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008817.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008817.txt index d5f42db61ce..5cdf9040e90 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008817.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008817.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-1 CH$LINK: CAS 24240-04-8 485-91-6 CH$LINK: CHEBI CHEBI:17390 CH$LINK: KEGG C02134 -CH$LINK: PUBCHEM 5213 +CH$LINK: PUBCHEM CID:98570 CH$LINK: INCHIKEY HYBRYAPKQCZIAE-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008818.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008818.txt index d861c26602a..563399955b7 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008818.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008818.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-1 CH$LINK: CAS 24240-04-8 485-91-6 CH$LINK: CHEBI CHEBI:17390 CH$LINK: KEGG C02134 -CH$LINK: PUBCHEM 5213 +CH$LINK: PUBCHEM CID:98570 CH$LINK: INCHIKEY HYBRYAPKQCZIAE-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008819.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008819.txt index e9339ecb379..263d7f56d1e 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008819.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008819.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 584-85-0 CH$LINK: CHEBI CHEBI:18323 CH$LINK: KEGG C01262 CH$LINK: NIKKAJI J28.566H -CH$LINK: PUBCHEM 4481 +CH$LINK: PUBCHEM CID:112072 CH$LINK: INCHIKEY MYYIAHXIVFADCU-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID30973950 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008820.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008820.txt index c63e6635275..d6c4481cc0a 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008820.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008820.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 584-85-0 CH$LINK: CHEBI CHEBI:18323 CH$LINK: KEGG C01262 CH$LINK: NIKKAJI J28.566H -CH$LINK: PUBCHEM 4481 +CH$LINK: PUBCHEM CID:112072 CH$LINK: INCHIKEY MYYIAHXIVFADCU-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID30973950 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008821.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008821.txt index 2b87f93b4ef..19d05348e4a 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008821.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008821.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 584-85-0 CH$LINK: CHEBI CHEBI:18323 CH$LINK: KEGG C01262 CH$LINK: NIKKAJI J28.566H -CH$LINK: PUBCHEM 4481 +CH$LINK: PUBCHEM CID:112072 CH$LINK: INCHIKEY MYYIAHXIVFADCU-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID30973950 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008822.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008822.txt index 43ce2d5ad2b..ccee1135cca 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008822.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008822.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 584-85-0 CH$LINK: CHEBI CHEBI:18323 CH$LINK: KEGG C01262 CH$LINK: NIKKAJI J28.566H -CH$LINK: PUBCHEM 4481 +CH$LINK: PUBCHEM CID:112072 CH$LINK: INCHIKEY MYYIAHXIVFADCU-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID30973950 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008823.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008823.txt index 9522d746e30..1fbef0078ba 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008823.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008823.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 584-85-0 CH$LINK: CHEBI CHEBI:18323 CH$LINK: KEGG C01262 CH$LINK: NIKKAJI J28.566H -CH$LINK: PUBCHEM 4481 +CH$LINK: PUBCHEM CID:112072 CH$LINK: INCHIKEY MYYIAHXIVFADCU-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID30973950 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008824.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008824.txt index 52485e04729..4fdb22317d7 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008824.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008824.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16 CH$LINK: CAS 131-48-6 CH$LINK: CHEBI CHEBI:17012 CH$LINK: KEGG C00270 -CH$LINK: PUBCHEM 3568 +CH$LINK: PUBCHEM CID:439197 CH$LINK: INCHIKEY SQVRNKJHWKZAKO-LUWBGTNYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008825.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008825.txt index 0aca3ec3125..d7b67da7e72 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008825.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008825.txt @@ -17,7 +17,7 @@ CH$IUPAC: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16 CH$LINK: CAS 131-48-6 CH$LINK: CHEBI CHEBI:17012 CH$LINK: KEGG C00270 -CH$LINK: PUBCHEM 3568 +CH$LINK: PUBCHEM CID:439197 CH$LINK: INCHIKEY SQVRNKJHWKZAKO-LUWBGTNYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008826.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008826.txt index 994a14b401c..e170ed9d25c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008826.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008826.txt @@ -17,7 +17,7 @@ CH$IUPAC: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16 CH$LINK: CAS 131-48-6 CH$LINK: CHEBI CHEBI:17012 CH$LINK: KEGG C00270 -CH$LINK: PUBCHEM 3568 +CH$LINK: PUBCHEM CID:439197 CH$LINK: INCHIKEY SQVRNKJHWKZAKO-LUWBGTNYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008827.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008827.txt index f79f4ee4632..f3a53290a8b 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008827.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008827.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)2 CH$LINK: CAS 29908-03-0 CH$LINK: CHEBI CHEBI:15414 CH$LINK: KEGG C00019 -CH$LINK: PUBCHEM 3321 +CH$LINK: PUBCHEM CID:34755 CH$LINK: INCHIKEY MEFKEPWMEQBLKI-AIRLBKTGSA-O CH$LINK: COMPTOX DTXSID20110014 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008828.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008828.txt index b897b824cd2..c73eae11277 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008828.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008828.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)2 CH$LINK: CAS 29908-03-0 CH$LINK: CHEBI CHEBI:15414 CH$LINK: KEGG C00019 -CH$LINK: PUBCHEM 3321 +CH$LINK: PUBCHEM CID:34755 CH$LINK: INCHIKEY MEFKEPWMEQBLKI-AIRLBKTGSA-O CH$LINK: COMPTOX DTXSID20110014 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008829.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008829.txt index 095339ef3be..df01dc73fdd 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008829.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008829.txt @@ -15,7 +15,7 @@ CH$SMILES: Nc(c2)ccc(c2)S(=O)(=O)c(c1)ccc(N)c1 CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: KEGG C07666 -CH$LINK: PUBCHEM 9868 +CH$LINK: PUBCHEM CID:2955 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4020371 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008830.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008830.txt index a846f190e8b..63df61fcb4e 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008830.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008830.txt @@ -16,7 +16,7 @@ CH$SMILES: Nc(c2)ccc(c2)S(=O)(=O)c(c1)ccc(N)c1 CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: KEGG C07666 -CH$LINK: PUBCHEM 9868 +CH$LINK: PUBCHEM CID:2955 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4020371 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008831.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008831.txt index ea08e01b298..3a6599cce87 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008831.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008831.txt @@ -16,7 +16,7 @@ CH$SMILES: Nc(c2)ccc(c2)S(=O)(=O)c(c1)ccc(N)c1 CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: KEGG C07666 -CH$LINK: PUBCHEM 9868 +CH$LINK: PUBCHEM CID:2955 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4020371 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008832.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008832.txt index d23181c4a46..330b0aa8462 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008832.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008832.txt @@ -16,7 +16,7 @@ CH$SMILES: Nc(c2)ccc(c2)S(=O)(=O)c(c1)ccc(N)c1 CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: KEGG C07666 -CH$LINK: PUBCHEM 9868 +CH$LINK: PUBCHEM CID:2955 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4020371 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008833.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008833.txt index 964375e73a2..c265c8c7f5e 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008833.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008833.txt @@ -12,7 +12,7 @@ CH$SMILES: NC(=N)NC(=O)c(n1)c(N)nc(N)c(Cl)1 CH$IUPAC: InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) CH$LINK: CAS 2609-46-3 CH$LINK: KEGG C06821 -CH$LINK: PUBCHEM 9039 +CH$LINK: PUBCHEM CID:16231 CH$LINK: INCHIKEY XSDQTOBWRPYKKA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9043853 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008834.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008834.txt index 2a96f2758d8..1d9ec4a0d81 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008834.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008834.txt @@ -13,7 +13,7 @@ CH$SMILES: NC(=N)NC(=O)c(n1)c(N)nc(N)c(Cl)1 CH$IUPAC: InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) CH$LINK: CAS 2609-46-3 CH$LINK: KEGG C06821 -CH$LINK: PUBCHEM 9039 +CH$LINK: PUBCHEM CID:16231 CH$LINK: INCHIKEY XSDQTOBWRPYKKA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9043853 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008835.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008835.txt index d1fcf23a054..fa658ac8a82 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008835.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008835.txt @@ -13,7 +13,7 @@ CH$SMILES: NC(=N)NC(=O)c(n1)c(N)nc(N)c(Cl)1 CH$IUPAC: InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) CH$LINK: CAS 2609-46-3 CH$LINK: KEGG C06821 -CH$LINK: PUBCHEM 9039 +CH$LINK: PUBCHEM CID:16231 CH$LINK: INCHIKEY XSDQTOBWRPYKKA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9043853 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008836.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008836.txt index 876b479b79a..6b32fbc1acc 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008836.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008836.txt @@ -14,7 +14,7 @@ CH$SMILES: N(C(Cc(c2)cccc2)C(=O)NCCO)(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc(c1)ccc(O)c1 CH$IUPAC: InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1 CH$LINK: CAS 78123-71-4 CH$LINK: KEGG C11318 -CH$LINK: PUBCHEM 13493 +CH$LINK: PUBCHEM CID:5462471 CH$LINK: INCHIKEY HPZJMUBDEAMBFI-WTNAPCKOSA-N CH$LINK: COMPTOX DTXSID30228775 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008837.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008837.txt index 96acb70fa22..c60bf278650 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008837.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008837.txt @@ -15,7 +15,7 @@ CH$SMILES: N(C(Cc(c2)cccc2)C(=O)NCCO)(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc(c1)ccc(O)c1 CH$IUPAC: InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1 CH$LINK: CAS 78123-71-4 CH$LINK: KEGG C11318 -CH$LINK: PUBCHEM 13493 +CH$LINK: PUBCHEM CID:5462471 CH$LINK: INCHIKEY HPZJMUBDEAMBFI-WTNAPCKOSA-N CH$LINK: COMPTOX DTXSID30228775 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008838.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008838.txt index dae108b9150..d0b2c81dd87 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008838.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008838.txt @@ -15,7 +15,7 @@ CH$SMILES: N(C(Cc(c2)cccc2)C(=O)NCCO)(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc(c1)ccc(O)c1 CH$IUPAC: InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1 CH$LINK: CAS 78123-71-4 CH$LINK: KEGG C11318 -CH$LINK: PUBCHEM 13493 +CH$LINK: PUBCHEM CID:5462471 CH$LINK: INCHIKEY HPZJMUBDEAMBFI-WTNAPCKOSA-N CH$LINK: COMPTOX DTXSID30228775 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008839.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008839.txt index 6e480efb021..f6bcaefa31a 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008839.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008839.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 19046-78-7 CH$LINK: CHEBI CHEBI:15919 CH$LINK: KEGG C03794 CH$LINK: NIKKAJI J37.503I -CH$LINK: PUBCHEM 6543 +CH$LINK: PUBCHEM CID:447145 CH$LINK: INCHIKEY OFBHPPMPBOJXRT-VWJPMABRSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008840.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008840.txt index b96e31a91c1..c401a5f5c58 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008840.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008840.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 19046-78-7 CH$LINK: CHEBI CHEBI:15919 CH$LINK: KEGG C03794 CH$LINK: NIKKAJI J37.503I -CH$LINK: PUBCHEM 6543 +CH$LINK: PUBCHEM CID:447145 CH$LINK: INCHIKEY OFBHPPMPBOJXRT-VWJPMABRSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008841.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008841.txt index 1cb930cf465..a2a3e89b25b 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008841.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008841.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 19046-78-7 CH$LINK: CHEBI CHEBI:15919 CH$LINK: KEGG C03794 CH$LINK: NIKKAJI J37.503I -CH$LINK: PUBCHEM 6543 +CH$LINK: PUBCHEM CID:447145 CH$LINK: INCHIKEY OFBHPPMPBOJXRT-VWJPMABRSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008842.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008842.txt index 9a6691c366e..df4535d468b 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008842.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008842.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 19046-78-7 CH$LINK: CHEBI CHEBI:15919 CH$LINK: KEGG C03794 CH$LINK: NIKKAJI J37.503I -CH$LINK: PUBCHEM 6543 +CH$LINK: PUBCHEM CID:447145 CH$LINK: INCHIKEY OFBHPPMPBOJXRT-VWJPMABRSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008843.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008843.txt index 4fe7926f2f6..906d8a0c10a 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008843.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008843.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 19046-78-7 CH$LINK: CHEBI CHEBI:15919 CH$LINK: KEGG C03794 CH$LINK: NIKKAJI J37.503I -CH$LINK: PUBCHEM 6543 +CH$LINK: PUBCHEM CID:447145 CH$LINK: INCHIKEY OFBHPPMPBOJXRT-VWJPMABRSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008844.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008844.txt index fa79d5039ad..3c5cf065a03 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008844.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008844.txt @@ -18,7 +18,7 @@ CH$SMILES: OC(=O)CC(C(O)=O)NC(=N)NCCCC(N)C(O)=O CH$IUPAC: InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 CH$LINK: CHEBI CHEBI:15682 CH$LINK: KEGG C03406 -CH$LINK: PUBCHEM 6235 +CH$LINK: PUBCHEM CID:16950 CH$LINK: INCHIKEY KDZOASGQNOPSCU-WDSKDSINSA-N CH$LINK: COMPTOX DTXSID80178574 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008845.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008845.txt index f979a1e8348..b9af5681006 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008845.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008845.txt @@ -19,7 +19,7 @@ CH$SMILES: OC(=O)CC(C(O)=O)NC(=N)NCCCC(N)C(O)=O CH$IUPAC: InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 CH$LINK: CHEBI CHEBI:15682 CH$LINK: KEGG C03406 -CH$LINK: PUBCHEM 6235 +CH$LINK: PUBCHEM CID:16950 CH$LINK: INCHIKEY KDZOASGQNOPSCU-WDSKDSINSA-N CH$LINK: COMPTOX DTXSID80178574 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008846.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008846.txt index 9d2777389fd..94a3ecbe24d 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008846.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008846.txt @@ -19,7 +19,7 @@ CH$SMILES: OC(=O)CC(C(O)=O)NC(=N)NCCCC(N)C(O)=O CH$IUPAC: InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 CH$LINK: CHEBI CHEBI:15682 CH$LINK: KEGG C03406 -CH$LINK: PUBCHEM 6235 +CH$LINK: PUBCHEM CID:16950 CH$LINK: INCHIKEY KDZOASGQNOPSCU-WDSKDSINSA-N CH$LINK: COMPTOX DTXSID80178574 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008847.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008847.txt index 78ab7d0a2ac..142af2fcc00 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008847.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008847.txt @@ -19,7 +19,7 @@ CH$SMILES: OC(=O)CC(C(O)=O)NC(=N)NCCCC(N)C(O)=O CH$IUPAC: InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 CH$LINK: CHEBI CHEBI:15682 CH$LINK: KEGG C03406 -CH$LINK: PUBCHEM 6235 +CH$LINK: PUBCHEM CID:16950 CH$LINK: INCHIKEY KDZOASGQNOPSCU-WDSKDSINSA-N CH$LINK: COMPTOX DTXSID80178574 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008848.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008848.txt index c8f453ef3c5..43d4a72a9c2 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008848.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008848.txt @@ -19,7 +19,7 @@ CH$SMILES: OC(=O)CC(C(O)=O)NC(=N)NCCCC(N)C(O)=O CH$IUPAC: InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 CH$LINK: CHEBI CHEBI:15682 CH$LINK: KEGG C03406 -CH$LINK: PUBCHEM 6235 +CH$LINK: PUBCHEM CID:16950 CH$LINK: INCHIKEY KDZOASGQNOPSCU-WDSKDSINSA-N CH$LINK: COMPTOX DTXSID80178574 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008849.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008849.txt index 13165e7ca1d..16960a7a390 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008849.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008849.txt @@ -19,7 +19,7 @@ CH$SMILES: OC(=O)CC(C(O)=O)NC(=N)NCCCC(N)C(O)=O CH$IUPAC: InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 CH$LINK: CHEBI CHEBI:15682 CH$LINK: KEGG C03406 -CH$LINK: PUBCHEM 6235 +CH$LINK: PUBCHEM CID:16950 CH$LINK: INCHIKEY KDZOASGQNOPSCU-WDSKDSINSA-N CH$LINK: COMPTOX DTXSID80178574 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008850.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008850.txt index 95e7011d951..506f700ce2f 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008850.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008850.txt @@ -19,7 +19,7 @@ CH$SMILES: OC(=O)CC(C(O)=O)NC(=N)NCCCC(N)C(O)=O CH$IUPAC: InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 CH$LINK: CHEBI CHEBI:15682 CH$LINK: KEGG C03406 -CH$LINK: PUBCHEM 6235 +CH$LINK: PUBCHEM CID:16950 CH$LINK: INCHIKEY KDZOASGQNOPSCU-WDSKDSINSA-N CH$LINK: COMPTOX DTXSID80178574 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008851.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008851.txt index af05c26d94c..8e2b8022ca5 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008851.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008851.txt @@ -19,7 +19,7 @@ CH$SMILES: OC(=O)CC(C(O)=O)NC(=N)NCCCC(N)C(O)=O CH$IUPAC: InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 CH$LINK: CHEBI CHEBI:15682 CH$LINK: KEGG C03406 -CH$LINK: PUBCHEM 6235 +CH$LINK: PUBCHEM CID:16950 CH$LINK: INCHIKEY KDZOASGQNOPSCU-WDSKDSINSA-N CH$LINK: COMPTOX DTXSID80178574 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008852.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008852.txt index de3239f7fbe..303b92739a7 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008852.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008852.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 2018-61-3 CH$LINK: CHEBI CHEBI:16259 CH$LINK: KEGG C03519 CH$LINK: NIKKAJI J27.562J -CH$LINK: PUBCHEM 6328 +CH$LINK: PUBCHEM CID:74839 CH$LINK: INCHIKEY CBQJSKKFNMDLON-JTQLQIEISA-N CH$LINK: COMPTOX DTXSID20883539 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008853.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008853.txt index f107521329c..1647476a6db 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008853.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008853.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 2018-61-3 CH$LINK: CHEBI CHEBI:16259 CH$LINK: KEGG C03519 CH$LINK: NIKKAJI J27.562J -CH$LINK: PUBCHEM 6328 +CH$LINK: PUBCHEM CID:74839 CH$LINK: INCHIKEY CBQJSKKFNMDLON-JTQLQIEISA-N CH$LINK: COMPTOX DTXSID20883539 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008854.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008854.txt index a946c19a928..1a3f4cbbe5f 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008854.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008854.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 2018-61-3 CH$LINK: CHEBI CHEBI:16259 CH$LINK: KEGG C03519 CH$LINK: NIKKAJI J27.562J -CH$LINK: PUBCHEM 6328 +CH$LINK: PUBCHEM CID:74839 CH$LINK: INCHIKEY CBQJSKKFNMDLON-JTQLQIEISA-N CH$LINK: COMPTOX DTXSID20883539 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008855.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008855.txt index 1508d566038..184327d7642 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008855.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008855.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 2018-61-3 CH$LINK: CHEBI CHEBI:16259 CH$LINK: KEGG C03519 CH$LINK: NIKKAJI J27.562J -CH$LINK: PUBCHEM 6328 +CH$LINK: PUBCHEM CID:74839 CH$LINK: INCHIKEY CBQJSKKFNMDLON-JTQLQIEISA-N CH$LINK: COMPTOX DTXSID20883539 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008856.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008856.txt index 7eed5fbb912..0ce14b2fb39 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008856.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008856.txt @@ -14,7 +14,7 @@ CH$SMILES: CN(C)C(=C(C)1)C(=O)N(c(c2)cccc2)N(C)1 CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: KEGG C07539 -CH$LINK: PUBCHEM 9742 +CH$LINK: PUBCHEM CID:6009 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7020504 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008857.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008857.txt index 0791e09935e..5ca0a475418 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008857.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008857.txt @@ -15,7 +15,7 @@ CH$SMILES: CN(C)C(=C(C)1)C(=O)N(c(c2)cccc2)N(C)1 CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: KEGG C07539 -CH$LINK: PUBCHEM 9742 +CH$LINK: PUBCHEM CID:6009 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7020504 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008858.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008858.txt index eeea194649b..432b0720724 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008858.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008858.txt @@ -15,7 +15,7 @@ CH$SMILES: CN(C)C(=C(C)1)C(=O)N(c(c2)cccc2)N(C)1 CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: KEGG C07539 -CH$LINK: PUBCHEM 9742 +CH$LINK: PUBCHEM CID:6009 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7020504 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008859.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008859.txt index 52aa48f927f..a9fbc8cf5dc 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008859.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008859.txt @@ -15,7 +15,7 @@ CH$SMILES: CN(C)C(=C(C)1)C(=O)N(c(c2)cccc2)N(C)1 CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: KEGG C07539 -CH$LINK: PUBCHEM 9742 +CH$LINK: PUBCHEM CID:6009 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7020504 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008862.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008862.txt index 9181ee25651..ef23a270eb0 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008862.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008862.txt @@ -13,7 +13,7 @@ CH$SMILES: OCCOCn(c2)c(N1)c(n2)C(=O)N=C(N)1 CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: KEGG C06810 -CH$LINK: PUBCHEM 9029 +CH$LINK: PUBCHEM CID:135398513 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1022556 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008863.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008863.txt index da9ffdf34b1..54a976caf62 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008863.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008863.txt @@ -14,7 +14,7 @@ CH$SMILES: OCCOCn(c2)c(N1)c(n2)C(=O)N=C(N)1 CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: KEGG C06810 -CH$LINK: PUBCHEM 9029 +CH$LINK: PUBCHEM CID:135398513 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1022556 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008864.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008864.txt index 56c7268717d..e22cebb29bc 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008864.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008864.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12- CH$LINK: CAS 51-55-8 CH$LINK: CHEBI CHEBI:16684 CH$LINK: KEGG C01479 -CH$LINK: PUBCHEM 4651 +CH$LINK: PUBCHEM CID:174174 CH$LINK: INCHIKEY RKUNBYITZUJHSG-SPUOUPEWSA-N CH$LINK: COMPTOX DTXSID4020113 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008865.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008865.txt index d78e67e94d9..f2d9ebecb56 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008865.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008865.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12- CH$LINK: CAS 51-55-8 CH$LINK: CHEBI CHEBI:16684 CH$LINK: KEGG C01479 -CH$LINK: PUBCHEM 4651 +CH$LINK: PUBCHEM CID:174174 CH$LINK: INCHIKEY RKUNBYITZUJHSG-SPUOUPEWSA-N CH$LINK: COMPTOX DTXSID4020113 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008866.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008866.txt index 85e12a787b8..f6f395e8079 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008866.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008866.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2 CH$LINK: CAS 54965-21-8 CH$LINK: CHEBI CHEBI:16664 CH$LINK: KEGG C01779 -CH$LINK: PUBCHEM 4909 +CH$LINK: PUBCHEM CID:2082 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0022563 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008867.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008867.txt index cfa3f8e0bbd..dd8593adee6 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008867.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008867.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2 CH$LINK: CAS 54965-21-8 CH$LINK: CHEBI CHEBI:16664 CH$LINK: KEGG C01779 -CH$LINK: PUBCHEM 4909 +CH$LINK: PUBCHEM CID:2082 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0022563 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008868.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008868.txt index 565629d2286..b80761329d4 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008868.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008868.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2 CH$LINK: CAS 54965-21-8 CH$LINK: CHEBI CHEBI:16664 CH$LINK: KEGG C01779 -CH$LINK: PUBCHEM 4909 +CH$LINK: PUBCHEM CID:2082 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0022563 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008874.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008874.txt index c9dc2cfe1f6..792a8a2d65d 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008874.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008874.txt @@ -14,7 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3 CH$IUPAC: InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) CH$LINK: CAS 1214-39-7 CH$LINK: KEGG C11263 -CH$LINK: PUBCHEM 13440 +CH$LINK: PUBCHEM CID:62389 CH$LINK: INCHIKEY NWBJYWHLCVSVIJ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7032630 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008875.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008875.txt index 17088d95b38..7d10c55cf0c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008875.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008875.txt @@ -15,7 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3 CH$IUPAC: InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) CH$LINK: CAS 1214-39-7 CH$LINK: KEGG C11263 -CH$LINK: PUBCHEM 13440 +CH$LINK: PUBCHEM CID:62389 CH$LINK: INCHIKEY NWBJYWHLCVSVIJ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7032630 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008876.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008876.txt index 48b451d080f..26856ba3ec5 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008876.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008876.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 2079-00-7 CH$LINK: CHEBI CHEBI:15353 CH$LINK: KEGG C02010 CH$LINK: NIKKAJI J9.250I -CH$LINK: PUBCHEM 5106 +CH$LINK: PUBCHEM CID:439625 CH$LINK: INCHIKEY CXNPLSGKWMLZPZ-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008877.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008877.txt index c293c227787..612c32437cf 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008877.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008877.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 2079-00-7 CH$LINK: CHEBI CHEBI:15353 CH$LINK: KEGG C02010 CH$LINK: NIKKAJI J9.250I -CH$LINK: PUBCHEM 5106 +CH$LINK: PUBCHEM CID:439625 CH$LINK: INCHIKEY CXNPLSGKWMLZPZ-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008878.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008878.txt index 821710c3be7..058da34ba87 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008878.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008878.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 2079-00-7 CH$LINK: CHEBI CHEBI:15353 CH$LINK: KEGG C02010 CH$LINK: NIKKAJI J9.250I -CH$LINK: PUBCHEM 5106 +CH$LINK: PUBCHEM CID:439625 CH$LINK: INCHIKEY CXNPLSGKWMLZPZ-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008879.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008879.txt index 3834f7505c2..6b08a8eef2a 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008879.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008879.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 2079-00-7 CH$LINK: CHEBI CHEBI:15353 CH$LINK: KEGG C02010 CH$LINK: NIKKAJI J9.250I -CH$LINK: PUBCHEM 5106 +CH$LINK: PUBCHEM CID:439625 CH$LINK: INCHIKEY CXNPLSGKWMLZPZ-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008880.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008880.txt index 37c3adbc76e..ea4ce48c72c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008880.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008880.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 2079-00-7 CH$LINK: CHEBI CHEBI:15353 CH$LINK: KEGG C02010 CH$LINK: NIKKAJI J9.250I -CH$LINK: PUBCHEM 5106 +CH$LINK: PUBCHEM CID:439625 CH$LINK: INCHIKEY CXNPLSGKWMLZPZ-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008881.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008881.txt index 4d87f84d07b..1bba77210cc 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008881.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008881.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 2079-00-7 CH$LINK: CHEBI CHEBI:15353 CH$LINK: KEGG C02010 CH$LINK: NIKKAJI J9.250I -CH$LINK: PUBCHEM 5106 +CH$LINK: PUBCHEM CID:439625 CH$LINK: INCHIKEY CXNPLSGKWMLZPZ-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008882.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008882.txt index aebd1313dba..852d2003e92 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008882.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008882.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 58-85-5 CH$LINK: CHEBI CHEBI:15956 CH$LINK: CHEMPDB BTN CH$LINK: KEGG C00120 -CH$LINK: PUBCHEM 3420 +CH$LINK: PUBCHEM CID:171548 CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N CH$LINK: COMPTOX DTXSID7022679 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008883.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008883.txt index a212d79c1c8..56215e77ff2 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008883.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008883.txt @@ -18,7 +18,7 @@ CH$LINK: CAS 58-85-5 CH$LINK: CHEBI CHEBI:15956 CH$LINK: CHEMPDB BTN CH$LINK: KEGG C00120 -CH$LINK: PUBCHEM 3420 +CH$LINK: PUBCHEM CID:171548 CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N CH$LINK: COMPTOX DTXSID7022679 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008884.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008884.txt index 9ff24efa6ed..07aa2809f41 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008884.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008884.txt @@ -18,7 +18,7 @@ CH$LINK: CAS 58-85-5 CH$LINK: CHEBI CHEBI:15956 CH$LINK: CHEMPDB BTN CH$LINK: KEGG C00120 -CH$LINK: PUBCHEM 3420 +CH$LINK: PUBCHEM CID:171548 CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N CH$LINK: COMPTOX DTXSID7022679 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008885.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008885.txt index 0b2909e9ba2..6c1c6597a92 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008885.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008885.txt @@ -18,7 +18,7 @@ CH$LINK: CAS 58-85-5 CH$LINK: CHEBI CHEBI:15956 CH$LINK: CHEMPDB BTN CH$LINK: KEGG C00120 -CH$LINK: PUBCHEM 3420 +CH$LINK: PUBCHEM CID:171548 CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N CH$LINK: COMPTOX DTXSID7022679 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008886.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008886.txt index 58901489997..d992fe27be9 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008886.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008886.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14 CH$LINK: CAS 2086-83-1 CH$LINK: CHEBI CHEBI:16118 CH$LINK: KEGG C00757 -CH$LINK: PUBCHEM 4019 +CH$LINK: PUBCHEM CID:2353 CH$LINK: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9043857 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008887.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008887.txt index 104bfbf15cb..57db233ae0e 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008887.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008887.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14 CH$LINK: CAS 2086-83-1 CH$LINK: CHEBI CHEBI:16118 CH$LINK: KEGG C00757 -CH$LINK: PUBCHEM 4019 +CH$LINK: PUBCHEM CID:2353 CH$LINK: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9043857 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008888.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008888.txt index 23288b615da..486648d63eb 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008888.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008888.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14 CH$LINK: CAS 2086-83-1 CH$LINK: CHEBI CHEBI:16118 CH$LINK: KEGG C00757 -CH$LINK: PUBCHEM 4019 +CH$LINK: PUBCHEM CID:2353 CH$LINK: INCHIKEY YBHILYKTIRIUTE-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9043857 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008889.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008889.txt index b7e5e286100..197e2b19a4c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008889.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008889.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 306.16919 CH$SMILES: CCOC(=O)C(CCCNC(N)=N)NC(=O)c(c1)cccc1 CH$IUPAC: InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) CH$LINK: KEGG C01670 -CH$LINK: PUBCHEM 4815 +CH$LINK: PUBCHEM CID:439543 CH$LINK: INCHIKEY YQDHCCVUYCIGSW-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008890.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008890.txt index 9fff347ee21..2136b64e314 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008890.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008890.txt @@ -13,7 +13,7 @@ CH$EXACT_MASS: 306.16919 CH$SMILES: CCOC(=O)C(CCCNC(N)=N)NC(=O)c(c1)cccc1 CH$IUPAC: InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) CH$LINK: KEGG C01670 -CH$LINK: PUBCHEM 4815 +CH$LINK: PUBCHEM CID:439543 CH$LINK: INCHIKEY YQDHCCVUYCIGSW-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008891.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008891.txt index 172f4658c17..df13dac6887 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008891.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008891.txt @@ -13,7 +13,7 @@ CH$EXACT_MASS: 306.16919 CH$SMILES: CCOC(=O)C(CCCNC(N)=N)NC(=O)c(c1)cccc1 CH$IUPAC: InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) CH$LINK: KEGG C01670 -CH$LINK: PUBCHEM 4815 +CH$LINK: PUBCHEM CID:439543 CH$LINK: INCHIKEY YQDHCCVUYCIGSW-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008892.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008892.txt index 05d9a346b79..10a67c7c645 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008892.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008892.txt @@ -13,7 +13,7 @@ CH$EXACT_MASS: 306.16919 CH$SMILES: CCOC(=O)C(CCCNC(N)=N)NC(=O)c(c1)cccc1 CH$IUPAC: InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) CH$LINK: KEGG C01670 -CH$LINK: PUBCHEM 4815 +CH$LINK: PUBCHEM CID:439543 CH$LINK: INCHIKEY YQDHCCVUYCIGSW-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008893.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008893.txt index 54d7be46b70..7c9689a0283 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008893.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008893.txt @@ -13,7 +13,7 @@ CH$EXACT_MASS: 306.16919 CH$SMILES: CCOC(=O)C(CCCNC(N)=N)NC(=O)c(c1)cccc1 CH$IUPAC: InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) CH$LINK: KEGG C01670 -CH$LINK: PUBCHEM 4815 +CH$LINK: PUBCHEM CID:439543 CH$LINK: INCHIKEY YQDHCCVUYCIGSW-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008894.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008894.txt index 5b6c83d208c..bf08dd5b6c4 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008894.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008894.txt @@ -13,7 +13,7 @@ CH$SMILES: CC(C)N(C(=O)1)S(=O)(=O)Nc(c2)c(ccc2)1 CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: KEGG C10965 -CH$LINK: PUBCHEM 13148 +CH$LINK: PUBCHEM CID:2328 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0023901 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008895.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008895.txt index 877ea647787..7a24b26aa4e 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008895.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008895.txt @@ -14,7 +14,7 @@ CH$SMILES: CC(C)N(C(=O)1)S(=O)(=O)Nc(c2)c(ccc2)1 CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: KEGG C10965 -CH$LINK: PUBCHEM 13148 +CH$LINK: PUBCHEM CID:2328 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0023901 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008896.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008896.txt index ecbd37dda7e..099d1680e13 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008896.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008896.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2 CH$LINK: CAS 147-94-4 CH$LINK: CHEBI CHEBI:28680 CH$LINK: KEGG C02961 -CH$LINK: PUBCHEM 5877 +CH$LINK: PUBCHEM CID:6253 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-CCXZUQQUSA-N CH$LINK: COMPTOX DTXSID3022877 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008897.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008897.txt index 6107ce880de..6c2e82c390c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008897.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008897.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2 CH$LINK: CAS 147-94-4 CH$LINK: CHEBI CHEBI:28680 CH$LINK: KEGG C02961 -CH$LINK: PUBCHEM 5877 +CH$LINK: PUBCHEM CID:6253 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-CCXZUQQUSA-N CH$LINK: COMPTOX DTXSID3022877 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008898.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008898.txt index 402e95abd6e..d576dc88c37 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008898.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008898.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1 CH$LINK: CAS 305-84-0 CH$LINK: CHEBI CHEBI:15727 CH$LINK: KEGG C00386 -CH$LINK: PUBCHEM 3676 +CH$LINK: PUBCHEM CID:439224 CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID80879594 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008899.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008899.txt index ebead0bf881..2c253d9ac02 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008899.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008899.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1 CH$LINK: CAS 305-84-0 CH$LINK: CHEBI CHEBI:15727 CH$LINK: KEGG C00386 -CH$LINK: PUBCHEM 3676 +CH$LINK: PUBCHEM CID:439224 CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID80879594 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008900.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008900.txt index 8a77a0edc67..3fdee8f86fc 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008900.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008900.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1 CH$LINK: CAS 305-84-0 CH$LINK: CHEBI CHEBI:15727 CH$LINK: KEGG C00386 -CH$LINK: PUBCHEM 3676 +CH$LINK: PUBCHEM CID:439224 CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID80879594 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008901.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008901.txt index 2f0e44f3c67..a3bdc6291e1 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008901.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008901.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1 CH$LINK: CAS 305-84-0 CH$LINK: CHEBI CHEBI:15727 CH$LINK: KEGG C00386 -CH$LINK: PUBCHEM 3676 +CH$LINK: PUBCHEM CID:439224 CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID80879594 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008902.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008902.txt index 32446936f21..f06ba8891ed 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008902.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008902.txt @@ -13,7 +13,7 @@ CH$SMILES: N[C@H](C(O)=O)CSS(O)(=O)=O CH$IUPAC: InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 CH$LINK: CAS 1637-71-4 CH$LINK: KEGG C05824 -CH$LINK: PUBCHEM 8119 +CH$LINK: PUBCHEM CID:115015 CH$LINK: INCHIKEY NOKPBJYHPHHWAN-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID20167649 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008903.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008903.txt index 017f6b595d1..54552a17c3e 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008903.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008903.txt @@ -14,7 +14,7 @@ CH$SMILES: N[C@H](C(O)=O)CSS(O)(=O)=O CH$IUPAC: InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 CH$LINK: CAS 1637-71-4 CH$LINK: KEGG C05824 -CH$LINK: PUBCHEM 8119 +CH$LINK: PUBCHEM CID:115015 CH$LINK: INCHIKEY NOKPBJYHPHHWAN-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID20167649 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008904.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008904.txt index 9cd409fb648..839cb6c85f6 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008904.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008904.txt @@ -14,7 +14,7 @@ CH$SMILES: N[C@H](C(O)=O)CSS(O)(=O)=O CH$IUPAC: InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 CH$LINK: CAS 1637-71-4 CH$LINK: KEGG C05824 -CH$LINK: PUBCHEM 8119 +CH$LINK: PUBCHEM CID:115015 CH$LINK: INCHIKEY NOKPBJYHPHHWAN-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID20167649 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008905.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008905.txt index 977096a8330..f5fb7a5bd93 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008905.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008905.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2 CH$LINK: CAS 85721-33-1 CH$LINK: KEGG C05349 CH$LINK: NIKKAJI J21.732H -CH$LINK: PUBCHEM 7727 +CH$LINK: PUBCHEM CID:2764 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8022824 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008906.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008906.txt index 81e2c86dc47..022a6e84e95 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008906.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008906.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2 CH$LINK: CAS 85721-33-1 CH$LINK: KEGG C05349 CH$LINK: NIKKAJI J21.732H -CH$LINK: PUBCHEM 7727 +CH$LINK: PUBCHEM CID:2764 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8022824 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008907.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008907.txt index 0ea84862da0..9aef3fa1926 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008907.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008907.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2 CH$LINK: CAS 85721-33-1 CH$LINK: KEGG C05349 CH$LINK: NIKKAJI J21.732H -CH$LINK: PUBCHEM 7727 +CH$LINK: PUBCHEM CID:2764 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8022824 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008908.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008908.txt index e7be427cfe3..8f8e02a5ef6 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008908.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008908.txt @@ -12,7 +12,7 @@ CH$SMILES: Cc(n2)cc(nc2Nc(c3)cccc3)C(C1)C1 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: KEGG C10914 -CH$LINK: PUBCHEM 13097 +CH$LINK: PUBCHEM CID:86367 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1032359 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008909.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008909.txt index e6ce6196537..327960f1936 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008909.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008909.txt @@ -13,7 +13,7 @@ CH$SMILES: Cc(n2)cc(nc2Nc(c3)cccc3)C(C1)C1 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: KEGG C10914 -CH$LINK: PUBCHEM 13097 +CH$LINK: PUBCHEM CID:86367 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1032359 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008910.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008910.txt index ec834e50ffd..46833772455 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008910.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008910.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2, CH$LINK: CAS 56-88-2 CH$LINK: CHEBI CHEBI:17482 CH$LINK: KEGG C02291 -CH$LINK: PUBCHEM 5347 +CH$LINK: PUBCHEM CID:439258 CH$LINK: INCHIKEY ILRYLPWNYFXEMH-WHFBIAKZSA-N CH$LINK: COMPTOX DTXSID20971384 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008911.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008911.txt index 19afa3f25c7..005286efe45 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008911.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008911.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2, CH$LINK: CAS 56-88-2 CH$LINK: CHEBI CHEBI:17482 CH$LINK: KEGG C02291 -CH$LINK: PUBCHEM 5347 +CH$LINK: PUBCHEM CID:439258 CH$LINK: INCHIKEY ILRYLPWNYFXEMH-WHFBIAKZSA-N CH$LINK: COMPTOX DTXSID20971384 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008918.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008918.txt index 1b264c1d9a3..8522292cb78 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008918.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008918.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15 CH$LINK: CAS 56-75-7 CH$LINK: CHEBI CHEBI:17698 CH$LINK: KEGG C00918 -CH$LINK: PUBCHEM 4172 +CH$LINK: PUBCHEM CID:5959 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-IUCAKERBSA-N CH$LINK: COMPTOX DTXSID40158453 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008919.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008919.txt index 5065dc47dcf..1f8c5a77e15 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008919.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008919.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15 CH$LINK: CAS 56-75-7 CH$LINK: CHEBI CHEBI:17698 CH$LINK: KEGG C00918 -CH$LINK: PUBCHEM 4172 +CH$LINK: PUBCHEM CID:5959 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-IUCAKERBSA-N CH$LINK: COMPTOX DTXSID40158453 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008920.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008920.txt index 268bbd3fac9..33f31adca66 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008920.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008920.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15 CH$LINK: CAS 56-75-7 CH$LINK: CHEBI CHEBI:17698 CH$LINK: KEGG C00918 -CH$LINK: PUBCHEM 4172 +CH$LINK: PUBCHEM CID:5959 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-IUCAKERBSA-N CH$LINK: COMPTOX DTXSID40158453 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008921.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008921.txt index 442345b8297..02e582296c3 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008921.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008921.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15 CH$LINK: CAS 56-75-7 CH$LINK: CHEBI CHEBI:17698 CH$LINK: KEGG C00918 -CH$LINK: PUBCHEM 4172 +CH$LINK: PUBCHEM CID:5959 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-IUCAKERBSA-N CH$LINK: COMPTOX DTXSID40158453 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008924.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008924.txt index 0724c1a8eb5..e758ca3371c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008924.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008924.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29 CH$LINK: CAS 20830-81-3 CH$LINK: CHEBI CHEBI:4330 CH$LINK: KEGG C01907 -CH$LINK: PUBCHEM 5016 +CH$LINK: PUBCHEM CID:30323 CH$LINK: INCHIKEY STQGQHZAVUOBTE-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008925.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008925.txt index df88933f353..4d3dbf5e8f7 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008925.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008925.txt @@ -12,7 +12,7 @@ CH$SMILES: NC(=N)NC(C(O)1)C(O)C(NC(N)=N)C(OC(O2)C(OC(O3)C(NC)C(O)C(O)C(CO)3)C(O) CH$IUPAC: InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 CH$LINK: CAS 128-46-1 CH$LINK: KEGG C01023 -CH$LINK: PUBCHEM 4268 +CH$LINK: PUBCHEM CID:439369 CH$LINK: INCHIKEY ASXBYYWOLISCLQ-HZYVHMACSA-N CH$LINK: COMPTOX DTXSID0022937 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008926.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008926.txt index f49d1bb6be9..1e0b2ed9024 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008926.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008926.txt @@ -13,7 +13,7 @@ CH$SMILES: NC(=N)NC(C(O)1)C(O)C(NC(N)=N)C(OC(O2)C(OC(O3)C(NC)C(O)C(O)C(CO)3)C(O) CH$IUPAC: InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 CH$LINK: CAS 128-46-1 CH$LINK: KEGG C01023 -CH$LINK: PUBCHEM 4268 +CH$LINK: PUBCHEM CID:439369 CH$LINK: INCHIKEY ASXBYYWOLISCLQ-HZYVHMACSA-N CH$LINK: COMPTOX DTXSID0022937 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008927.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008927.txt index 2fa0f8bd37f..70c97a3d218 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008927.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008927.txt @@ -13,7 +13,7 @@ CH$SMILES: NC(=N)NC(C(O)1)C(O)C(NC(N)=N)C(OC(O2)C(OC(O3)C(NC)C(O)C(O)C(CO)3)C(O) CH$IUPAC: InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 CH$LINK: CAS 128-46-1 CH$LINK: KEGG C01023 -CH$LINK: PUBCHEM 4268 +CH$LINK: PUBCHEM CID:439369 CH$LINK: INCHIKEY ASXBYYWOLISCLQ-HZYVHMACSA-N CH$LINK: COMPTOX DTXSID0022937 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008928.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008928.txt index a6a31e07dbd..8cb03a8b322 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008928.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008928.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 15307-86-5 CH$LINK: CHEBI CHEBI:4507 CH$LINK: KEGG C01690 CH$LINK: NIKKAJI J8.557J -CH$LINK: PUBCHEM 4831 +CH$LINK: PUBCHEM CID:3033 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022923 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008929.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008929.txt index ee69f08d0b7..0bd74205e3c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008929.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008929.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 15307-86-5 CH$LINK: CHEBI CHEBI:4507 CH$LINK: KEGG C01690 CH$LINK: NIKKAJI J8.557J -CH$LINK: PUBCHEM 4831 +CH$LINK: PUBCHEM CID:3033 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022923 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008930.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008930.txt index d6f3dbcb88d..fe4df4114af 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008930.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008930.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 15307-86-5 CH$LINK: CHEBI CHEBI:4507 CH$LINK: KEGG C01690 CH$LINK: NIKKAJI J8.557J -CH$LINK: PUBCHEM 4831 +CH$LINK: PUBCHEM CID:3033 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022923 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008931.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008931.txt index acd83a9f320..12ef16f6c45 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008931.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008931.txt @@ -13,7 +13,7 @@ CH$SMILES: OCC(O)Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1 CH$IUPAC: InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 CH$LINK: CAS 479-18-5 CH$LINK: KEGG C07819 -CH$LINK: PUBCHEM 10021 +CH$LINK: PUBCHEM CID:3182 CH$LINK: INCHIKEY KSCFJBIXMNOVSH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022975 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008932.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008932.txt index 976db229a20..62bebcbfab2 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008932.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008932.txt @@ -14,7 +14,7 @@ CH$SMILES: OCC(O)Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1 CH$IUPAC: InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 CH$LINK: CAS 479-18-5 CH$LINK: KEGG C07819 -CH$LINK: PUBCHEM 10021 +CH$LINK: PUBCHEM CID:3182 CH$LINK: INCHIKEY KSCFJBIXMNOVSH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022975 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008933.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008933.txt index 4d617b156d8..ef9b9acec4f 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008933.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008933.txt @@ -12,7 +12,7 @@ CH$SMILES: CC(NCCc(c2)cc(O)c(O)c2)CCc(c1)ccc(O)c1 CH$IUPAC: InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 CH$LINK: CAS 34368-04-2 CH$LINK: KEGG C06967 -CH$LINK: PUBCHEM 9181 +CH$LINK: PUBCHEM CID:36811 CH$LINK: INCHIKEY JRWZLRBJNMZMFE-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3022958 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008934.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008934.txt index 40e3f0d1af9..51ebc6ba037 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008934.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008934.txt @@ -13,7 +13,7 @@ CH$SMILES: CC(NCCc(c2)cc(O)c(O)c2)CCc(c1)ccc(O)c1 CH$IUPAC: InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 CH$LINK: CAS 34368-04-2 CH$LINK: KEGG C06967 -CH$LINK: PUBCHEM 9181 +CH$LINK: PUBCHEM CID:36811 CH$LINK: INCHIKEY JRWZLRBJNMZMFE-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3022958 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008935.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008935.txt index 4e85b2473ed..c7db85eed8e 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008935.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008935.txt @@ -13,7 +13,7 @@ CH$SMILES: CC(NCCc(c2)cc(O)c(O)c2)CCc(c1)ccc(O)c1 CH$IUPAC: InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 CH$LINK: CAS 34368-04-2 CH$LINK: KEGG C06967 -CH$LINK: PUBCHEM 9181 +CH$LINK: PUBCHEM CID:36811 CH$LINK: INCHIKEY JRWZLRBJNMZMFE-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3022958 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008936.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008936.txt index ba6722a6165..89f5ecf36e2 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008936.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008936.txt @@ -12,7 +12,7 @@ CH$SMILES: CC(N1)=NS(=O)(=O)c(c2)c(ccc(Cl)2)1 CH$IUPAC: InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) CH$LINK: CAS 364-98-7 CH$LINK: KEGG C06949 -CH$LINK: PUBCHEM 9164 +CH$LINK: PUBCHEM CID:3019 CH$LINK: INCHIKEY GDLBFKVLRPITMI-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7022914 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008937.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008937.txt index c178ecc6e0e..965cec6edac 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008937.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008937.txt @@ -13,7 +13,7 @@ CH$SMILES: CC(N1)=NS(=O)(=O)c(c2)c(ccc(Cl)2)1 CH$IUPAC: InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) CH$LINK: CAS 364-98-7 CH$LINK: KEGG C06949 -CH$LINK: PUBCHEM 9164 +CH$LINK: PUBCHEM CID:3019 CH$LINK: INCHIKEY GDLBFKVLRPITMI-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7022914 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008938.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008938.txt index 2a22e09c4f3..709022aeb5f 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008938.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008938.txt @@ -13,7 +13,7 @@ CH$SMILES: CC(N1)=NS(=O)(=O)c(c2)c(ccc(Cl)2)1 CH$IUPAC: InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) CH$LINK: CAS 364-98-7 CH$LINK: KEGG C06949 -CH$LINK: PUBCHEM 9164 +CH$LINK: PUBCHEM CID:3019 CH$LINK: INCHIKEY GDLBFKVLRPITMI-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7022914 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008939.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008939.txt index cea27ba202c..dbabc14c0c8 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008939.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008939.txt @@ -13,7 +13,7 @@ CH$SMILES: CC(N1)=NS(=O)(=O)c(c2)c(ccc(Cl)2)1 CH$IUPAC: InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) CH$LINK: CAS 364-98-7 CH$LINK: KEGG C06949 -CH$LINK: PUBCHEM 9164 +CH$LINK: PUBCHEM CID:3019 CH$LINK: INCHIKEY GDLBFKVLRPITMI-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7022914 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008940.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008940.txt index 519fe64fe7b..e240ed27a77 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008940.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008940.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 951-77-9 CH$LINK: CHEBI CHEBI:15698 CH$LINK: CHEMPDB DCZ CH$LINK: KEGG C00881 -CH$LINK: PUBCHEM 4137 +CH$LINK: PUBCHEM CID:13711 CH$LINK: INCHIKEY CKTSBUTUHBMZGZ-SHYZEUOFSA-N CH$LINK: COMPTOX DTXSID70883620 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008941.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008941.txt index ed5e46edd64..5381a462afd 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008941.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008941.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 951-77-9 CH$LINK: CHEBI CHEBI:15698 CH$LINK: CHEMPDB DCZ CH$LINK: KEGG C00881 -CH$LINK: PUBCHEM 4137 +CH$LINK: PUBCHEM CID:13711 CH$LINK: INCHIKEY CKTSBUTUHBMZGZ-SHYZEUOFSA-N CH$LINK: COMPTOX DTXSID70883620 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008942.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008942.txt index 0710a0a5649..a4e369baaa1 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008942.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008942.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16 CH$LINK: CAS 961-07-9 CH$LINK: CHEBI CHEBI:17172 CH$LINK: KEGG C00330 -CH$LINK: PUBCHEM 3624 +CH$LINK: PUBCHEM CID:135398592 CH$LINK: INCHIKEY YKBGVTZYEHREMT-KVQBGUIXSA-N CH$LINK: COMPTOX DTXSID30883626 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008943.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008943.txt index 10d34d2fb93..ae3ff422c44 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008943.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008943.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16 CH$LINK: CAS 961-07-9 CH$LINK: CHEBI CHEBI:17172 CH$LINK: KEGG C00330 -CH$LINK: PUBCHEM 3624 +CH$LINK: PUBCHEM CID:135398592 CH$LINK: INCHIKEY YKBGVTZYEHREMT-KVQBGUIXSA-N CH$LINK: COMPTOX DTXSID30883626 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008944.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008944.txt index bd2c129a8c3..3e9c56439ca 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008944.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008944.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9 CH$LINK: CAS 23214-92-8 CH$LINK: CHEBI CHEBI:28748 CH$LINK: KEGG C01661 -CH$LINK: PUBCHEM 4809 +CH$LINK: PUBCHEM CID:31703 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008945.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008945.txt index 7bef98c7272..785bce67e57 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008945.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008945.txt @@ -19,7 +19,7 @@ CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-1 CH$LINK: CAS 2457-80-9 CH$LINK: CHEBI CHEBI:17509 CH$LINK: KEGG C00170 -CH$LINK: PUBCHEM 3470 +CH$LINK: PUBCHEM CID:439176 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-IOSLPCCCSA-N CH$LINK: COMPTOX DTXSID20179308 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008946.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008946.txt index 83aa21382cf..8a65e8d63f1 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008946.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008946.txt @@ -20,7 +20,7 @@ CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-1 CH$LINK: CAS 2457-80-9 CH$LINK: CHEBI CHEBI:17509 CH$LINK: KEGG C00170 -CH$LINK: PUBCHEM 3470 +CH$LINK: PUBCHEM CID:439176 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-IOSLPCCCSA-N CH$LINK: COMPTOX DTXSID20179308 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008947.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008947.txt index 75bac33ff84..222e4b830c6 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008947.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008947.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18- CH$LINK: CAS 958-09-8 CH$LINK: CHEBI CHEBI:17256 CH$LINK: KEGG C00559 -CH$LINK: PUBCHEM 3839 +CH$LINK: PUBCHEM CID:13730 CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-RRKCRQDMSA-N CH$LINK: COMPTOX DTXSID10883624 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008948.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008948.txt index c266c59b97d..6f637f72ee5 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008948.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008948.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5) CH$LINK: CAS 4754-39-6 CH$LINK: CHEBI CHEBI:17319 CH$LINK: KEGG C05198 -CH$LINK: PUBCHEM 7603 +CH$LINK: PUBCHEM CID:439182 CH$LINK: INCHIKEY XGYIMTFOTBMPFP-KQYNXXCUSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008949.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008949.txt index a9953201a99..0d8feaec6a2 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008949.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008949.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5) CH$LINK: CAS 4754-39-6 CH$LINK: CHEBI CHEBI:17319 CH$LINK: KEGG C05198 -CH$LINK: PUBCHEM 7603 +CH$LINK: PUBCHEM CID:439182 CH$LINK: INCHIKEY XGYIMTFOTBMPFP-KQYNXXCUSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008950.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008950.txt index 18d03483a7b..310dd1a433a 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008950.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008950.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:30270 CH$LINK: CHEMPDB E64 CH$LINK: KEGG C01341 CH$LINK: NIKKAJI J22.188K -CH$LINK: PUBCHEM 4546 +CH$LINK: PUBCHEM CID:123985 CH$LINK: INCHIKEY LTLYEAJONXGNFG-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008951.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008951.txt index be345d95208..8b408f6d5ba 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008951.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008951.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:30270 CH$LINK: CHEMPDB E64 CH$LINK: KEGG C01341 CH$LINK: NIKKAJI J22.188K -CH$LINK: PUBCHEM 4546 +CH$LINK: PUBCHEM CID:123985 CH$LINK: INCHIKEY LTLYEAJONXGNFG-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008952.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008952.txt index 58cf52f0303..04b6ad59cda 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008952.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008952.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:30270 CH$LINK: CHEMPDB E64 CH$LINK: KEGG C01341 CH$LINK: NIKKAJI J22.188K -CH$LINK: PUBCHEM 4546 +CH$LINK: PUBCHEM CID:123985 CH$LINK: INCHIKEY LTLYEAJONXGNFG-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008953.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008953.txt index 9351ae6e6d3..80a980edcd8 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008953.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008953.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:30270 CH$LINK: CHEMPDB E64 CH$LINK: KEGG C01341 CH$LINK: NIKKAJI J22.188K -CH$LINK: PUBCHEM 4546 +CH$LINK: PUBCHEM CID:123985 CH$LINK: INCHIKEY LTLYEAJONXGNFG-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008954.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008954.txt index 5bbfb114481..8c56915023c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008954.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008954.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:30270 CH$LINK: CHEMPDB E64 CH$LINK: KEGG C01341 CH$LINK: NIKKAJI J22.188K -CH$LINK: PUBCHEM 4546 +CH$LINK: PUBCHEM CID:123985 CH$LINK: INCHIKEY LTLYEAJONXGNFG-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008955.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008955.txt index 1170062fdaf..f3e3b1ac6b8 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008955.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008955.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:30270 CH$LINK: CHEMPDB E64 CH$LINK: KEGG C01341 CH$LINK: NIKKAJI J22.188K -CH$LINK: PUBCHEM 4546 +CH$LINK: PUBCHEM CID:123985 CH$LINK: INCHIKEY LTLYEAJONXGNFG-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008958.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008958.txt index 00fc45d1f95..acaf99f2ff2 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008958.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008958.txt @@ -13,7 +13,7 @@ CH$SMILES: CNC(=O)Oc(c3)cc(c(c3)1)C(C)(C2)C(N(C)C2)N(C)1 CH$IUPAC: InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 CH$LINK: CAS 57-47-6 CH$LINK: KEGG C06535 -CH$LINK: PUBCHEM 8765 +CH$LINK: PUBCHEM CID:5983 CH$LINK: INCHIKEY PIJVFDBKTWXHHD-HIFRSBDPSA-N CH$LINK: COMPTOX DTXSID3023471 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008959.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008959.txt index ca9e1f0a73d..3f9a1b466a7 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008959.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008959.txt @@ -14,7 +14,7 @@ CH$SMILES: CNC(=O)Oc(c3)cc(c(c3)1)C(C)(C2)C(N(C)C2)N(C)1 CH$IUPAC: InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 CH$LINK: CAS 57-47-6 CH$LINK: KEGG C06535 -CH$LINK: PUBCHEM 8765 +CH$LINK: PUBCHEM CID:5983 CH$LINK: INCHIKEY PIJVFDBKTWXHHD-HIFRSBDPSA-N CH$LINK: COMPTOX DTXSID3023471 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008960.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008960.txt index 320cae12e75..15fa5a5ef11 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008960.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008960.txt @@ -14,7 +14,7 @@ CH$SMILES: CNC(=O)Oc(c3)cc(c(c3)1)C(C)(C2)C(N(C)C2)N(C)1 CH$IUPAC: InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 CH$LINK: CAS 57-47-6 CH$LINK: KEGG C06535 -CH$LINK: PUBCHEM 8765 +CH$LINK: PUBCHEM CID:5983 CH$LINK: INCHIKEY PIJVFDBKTWXHHD-HIFRSBDPSA-N CH$LINK: COMPTOX DTXSID3023471 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008961.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008961.txt index a52d3b692c8..d15bba4de96 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008961.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008961.txt @@ -14,7 +14,7 @@ CH$SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3 CH$IUPAC: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) CH$LINK: CAS 525-79-1 CH$LINK: KEGG C08272 -CH$LINK: PUBCHEM 10471 +CH$LINK: PUBCHEM CID:3830 CH$LINK: INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9035175 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008962.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008962.txt index 87965ecb224..92601d3dbc7 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008962.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008962.txt @@ -15,7 +15,7 @@ CH$SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3 CH$IUPAC: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) CH$LINK: CAS 525-79-1 CH$LINK: KEGG C08272 -CH$LINK: PUBCHEM 10471 +CH$LINK: PUBCHEM CID:3830 CH$LINK: INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9035175 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008963.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008963.txt index a402e09c14d..a87bddb2c12 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008963.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008963.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9) CH$LINK: CAS 24305-27-9 CH$LINK: CHEBI CHEBI:35940 CH$LINK: KEGG C03958 -CH$LINK: PUBCHEM 6679 +CH$LINK: PUBCHEM CID:638678 CH$LINK: INCHIKEY XNSAINXGIQZQOO-SRVKXCTJSA-N CH$LINK: COMPTOX DTXSID0023533 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008964.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008964.txt index f1312a1758a..65948ecf5c5 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008964.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008964.txt @@ -17,7 +17,7 @@ CH$IUPAC: InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9) CH$LINK: CAS 24305-27-9 CH$LINK: CHEBI CHEBI:35940 CH$LINK: KEGG C03958 -CH$LINK: PUBCHEM 6679 +CH$LINK: PUBCHEM CID:638678 CH$LINK: INCHIKEY XNSAINXGIQZQOO-SRVKXCTJSA-N CH$LINK: COMPTOX DTXSID0023533 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008965.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008965.txt index 840110c88df..8f09df9995c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008965.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008965.txt @@ -17,7 +17,7 @@ CH$IUPAC: InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9) CH$LINK: CAS 24305-27-9 CH$LINK: CHEBI CHEBI:35940 CH$LINK: KEGG C03958 -CH$LINK: PUBCHEM 6679 +CH$LINK: PUBCHEM CID:638678 CH$LINK: INCHIKEY XNSAINXGIQZQOO-SRVKXCTJSA-N CH$LINK: COMPTOX DTXSID0023533 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008968.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008968.txt index f063e5d8202..7b65addfef8 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008968.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008968.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10 CH$LINK: CAS 3616-42-0 CH$LINK: CHEBI CHEBI:15873 CH$LINK: KEGG C00352 -CH$LINK: PUBCHEM 3645 +CH$LINK: PUBCHEM CID:440997 CH$LINK: INCHIKEY XHMJOUIAFHJHBW-IVMDWMLBSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008969.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008969.txt index b1d98c25fcc..438c8d91a3b 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008969.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008969.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10 CH$LINK: CAS 3616-42-0 CH$LINK: CHEBI CHEBI:15873 CH$LINK: KEGG C00352 -CH$LINK: PUBCHEM 3645 +CH$LINK: PUBCHEM CID:440997 CH$LINK: INCHIKEY XHMJOUIAFHJHBW-IVMDWMLBSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008970.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008970.txt index c57868cd833..b9a562013d2 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008970.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008970.txt @@ -12,7 +12,7 @@ CH$SMILES: OC(=O)CCC(N)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 CH$LINK: CAS 3929-61-1 CH$LINK: KEGG C01425 -CH$LINK: PUBCHEM 4610 +CH$LINK: PUBCHEM CID:439500 CH$LINK: INCHIKEY KOSRFJWDECSPRO-WDSKDSINSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008971.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008971.txt index 07e86da2911..d059af967cc 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008971.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008971.txt @@ -13,7 +13,7 @@ CH$SMILES: OC(=O)CCC(N)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 CH$LINK: CAS 3929-61-1 CH$LINK: KEGG C01425 -CH$LINK: PUBCHEM 4610 +CH$LINK: PUBCHEM CID:439500 CH$LINK: INCHIKEY KOSRFJWDECSPRO-WDSKDSINSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008972.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008972.txt index 704f40a3b01..f809a1f8e2b 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008972.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008972.txt @@ -13,7 +13,7 @@ CH$SMILES: OC(=O)CCC(N)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 CH$LINK: CAS 3929-61-1 CH$LINK: KEGG C01425 -CH$LINK: PUBCHEM 4610 +CH$LINK: PUBCHEM CID:439500 CH$LINK: INCHIKEY KOSRFJWDECSPRO-WDSKDSINSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008973.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008973.txt index 94be4371472..b712e32bac5 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008973.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008973.txt @@ -13,7 +13,7 @@ CH$SMILES: OC(=O)CCC(N)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 CH$LINK: CAS 3929-61-1 CH$LINK: KEGG C01425 -CH$LINK: PUBCHEM 4610 +CH$LINK: PUBCHEM CID:439500 CH$LINK: INCHIKEY KOSRFJWDECSPRO-WDSKDSINSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008974.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008974.txt index 905a868716b..5bf819acdc0 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008974.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008974.txt @@ -13,7 +13,7 @@ CH$SMILES: OC(=O)CCC(N)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 CH$LINK: CAS 3929-61-1 CH$LINK: KEGG C01425 -CH$LINK: PUBCHEM 4610 +CH$LINK: PUBCHEM CID:439500 CH$LINK: INCHIKEY KOSRFJWDECSPRO-WDSKDSINSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008975.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008975.txt index 42ae739a273..f4c974a2db7 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008975.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008975.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 475-31-0 CH$LINK: CHEBI CHEBI:29746 CH$LINK: KEGG C01921 CH$LINK: NIKKAJI J12.411G -CH$LINK: PUBCHEM 5027 +CH$LINK: PUBCHEM CID:10140 CH$LINK: INCHIKEY RFDAIACWWDREDC-FRVQLJSFSA-N CH$LINK: COMPTOX DTXSID2047436 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008976.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008976.txt index 6e7b68c1a78..83409613238 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008976.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008976.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 475-31-0 CH$LINK: CHEBI CHEBI:29746 CH$LINK: KEGG C01921 CH$LINK: NIKKAJI J12.411G -CH$LINK: PUBCHEM 5027 +CH$LINK: PUBCHEM CID:10140 CH$LINK: INCHIKEY RFDAIACWWDREDC-FRVQLJSFSA-N CH$LINK: COMPTOX DTXSID2047436 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008977.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008977.txt index 189eafe69e4..6e0de65f3ab 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008977.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008977.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 475-31-0 CH$LINK: CHEBI CHEBI:29746 CH$LINK: KEGG C01921 CH$LINK: NIKKAJI J12.411G -CH$LINK: PUBCHEM 5027 +CH$LINK: PUBCHEM CID:10140 CH$LINK: INCHIKEY RFDAIACWWDREDC-FRVQLJSFSA-N CH$LINK: COMPTOX DTXSID2047436 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008978.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008978.txt index 9d3d8818495..15140732dea 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008978.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008978.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31) CH$LINK: CAS 1449-05-4 471-53-4 CH$LINK: CHEBI CHEBI:30853 CH$LINK: KEGG C02283 -CH$LINK: PUBCHEM 5340 +CH$LINK: PUBCHEM CID:10114 CH$LINK: INCHIKEY MPDGHEJMBKOTSU-YKLVYJNSSA-N CH$LINK: COMPTOX DTXSID9020669 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008979.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008979.txt index edc5360eced..219345417bd 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008979.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008979.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31) CH$LINK: CAS 1449-05-4 471-53-4 CH$LINK: CHEBI CHEBI:30853 CH$LINK: KEGG C02283 -CH$LINK: PUBCHEM 5340 +CH$LINK: PUBCHEM CID:10114 CH$LINK: INCHIKEY MPDGHEJMBKOTSU-YKLVYJNSSA-N CH$LINK: COMPTOX DTXSID9020669 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008980.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008980.txt index e75148c7cb3..115da116907 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008980.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008980.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31) CH$LINK: CAS 1449-05-4 471-53-4 CH$LINK: CHEBI CHEBI:30853 CH$LINK: KEGG C02283 -CH$LINK: PUBCHEM 5340 +CH$LINK: PUBCHEM CID:10114 CH$LINK: INCHIKEY MPDGHEJMBKOTSU-YKLVYJNSSA-N CH$LINK: COMPTOX DTXSID9020669 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008981.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008981.txt index 965924458ab..fa4b2002c88 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008981.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008981.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31) CH$LINK: CAS 1449-05-4 471-53-4 CH$LINK: CHEBI CHEBI:30853 CH$LINK: KEGG C02283 -CH$LINK: PUBCHEM 5340 +CH$LINK: PUBCHEM CID:10114 CH$LINK: INCHIKEY MPDGHEJMBKOTSU-YKLVYJNSSA-N CH$LINK: COMPTOX DTXSID9020669 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008982.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008982.txt index b53084bddd3..6f365678ba7 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008982.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008982.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31) CH$LINK: CAS 1449-05-4 471-53-4 CH$LINK: CHEBI CHEBI:30853 CH$LINK: KEGG C02283 -CH$LINK: PUBCHEM 5340 +CH$LINK: PUBCHEM CID:10114 CH$LINK: INCHIKEY MPDGHEJMBKOTSU-YKLVYJNSSA-N CH$LINK: COMPTOX DTXSID9020669 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008983.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008983.txt index 375a70db163..8cc932f0611 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008983.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008983.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31) CH$LINK: CAS 1449-05-4 471-53-4 CH$LINK: CHEBI CHEBI:30853 CH$LINK: KEGG C02283 -CH$LINK: PUBCHEM 5340 +CH$LINK: PUBCHEM CID:10114 CH$LINK: INCHIKEY MPDGHEJMBKOTSU-YKLVYJNSSA-N CH$LINK: COMPTOX DTXSID9020669 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008984.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008984.txt index 174db3d4967..265fdf64ca7 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008984.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008984.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31) CH$LINK: CAS 1449-05-4 471-53-4 CH$LINK: CHEBI CHEBI:30853 CH$LINK: KEGG C02283 -CH$LINK: PUBCHEM 5340 +CH$LINK: PUBCHEM CID:10114 CH$LINK: INCHIKEY MPDGHEJMBKOTSU-YKLVYJNSSA-N CH$LINK: COMPTOX DTXSID9020669 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008985.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008985.txt index f7ac3d9639c..32183e2f51c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008985.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008985.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31) CH$LINK: CAS 1449-05-4 471-53-4 CH$LINK: CHEBI CHEBI:30853 CH$LINK: KEGG C02283 -CH$LINK: PUBCHEM 5340 +CH$LINK: PUBCHEM CID:10114 CH$LINK: INCHIKEY MPDGHEJMBKOTSU-YKLVYJNSSA-N CH$LINK: COMPTOX DTXSID9020669 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008986.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008986.txt index 7229b3f4805..f5024fc8c8c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008986.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008986.txt @@ -19,7 +19,7 @@ CH$LINK: CHEBI CHEBI:17858 CH$LINK: CHEMPDB GDS CH$LINK: KEGG C00127 CH$LINK: NIKKAJI J415.688I -CH$LINK: PUBCHEM 3427 +CH$LINK: PUBCHEM CID:65359 CH$LINK: INCHIKEY YPZRWBKMTBYPTK-BJDJZHNGSA-N CH$LINK: COMPTOX DTXSID5048972 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008987.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008987.txt index e0d1044a7a2..163b9d35df3 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008987.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008987.txt @@ -20,7 +20,7 @@ CH$LINK: CHEBI CHEBI:17858 CH$LINK: CHEMPDB GDS CH$LINK: KEGG C00127 CH$LINK: NIKKAJI J415.688I -CH$LINK: PUBCHEM 3427 +CH$LINK: PUBCHEM CID:65359 CH$LINK: INCHIKEY YPZRWBKMTBYPTK-BJDJZHNGSA-N CH$LINK: COMPTOX DTXSID5048972 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008988.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008988.txt index 2cd9cbee74c..5e38c55d5eb 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008988.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008988.txt @@ -20,7 +20,7 @@ CH$LINK: CHEBI CHEBI:17858 CH$LINK: CHEMPDB GDS CH$LINK: KEGG C00127 CH$LINK: NIKKAJI J415.688I -CH$LINK: PUBCHEM 3427 +CH$LINK: PUBCHEM CID:65359 CH$LINK: INCHIKEY YPZRWBKMTBYPTK-BJDJZHNGSA-N CH$LINK: COMPTOX DTXSID5048972 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008991.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008991.txt index e2fa9b5c684..4c2dbb7a038 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008991.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008991.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6, CH$LINK: CAS 3650-73-5 CH$LINK: KEGG C00884 CH$LINK: NIKKAJI J14.557B -CH$LINK: PUBCHEM 4140 +CH$LINK: PUBCHEM CID:10243361 CH$LINK: INCHIKEY CCLQKVKJOGVQLU-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID50942461 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008992.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008992.txt index 132a0ae9503..af11e69f279 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008992.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008992.txt @@ -17,7 +17,7 @@ CH$IUPAC: InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6, CH$LINK: CAS 3650-73-5 CH$LINK: KEGG C00884 CH$LINK: NIKKAJI J14.557B -CH$LINK: PUBCHEM 4140 +CH$LINK: PUBCHEM CID:10243361 CH$LINK: INCHIKEY CCLQKVKJOGVQLU-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID50942461 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008993.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008993.txt index f6e335e34c4..c3c52eb5c2a 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008993.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008993.txt @@ -17,7 +17,7 @@ CH$IUPAC: InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6, CH$LINK: CAS 3650-73-5 CH$LINK: KEGG C00884 CH$LINK: NIKKAJI J14.557B -CH$LINK: PUBCHEM 4140 +CH$LINK: PUBCHEM CID:10243361 CH$LINK: INCHIKEY CCLQKVKJOGVQLU-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID50942461 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008998.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008998.txt index d0d02ec131e..d38d1030bc5 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008998.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008998.txt @@ -17,7 +17,7 @@ CH$IUPAC: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12- CH$LINK: CAS 101-31-5 CH$LINK: CHEBI CHEBI:17486 CH$LINK: KEGG C02046 -CH$LINK: PUBCHEM 5135 +CH$LINK: PUBCHEM CID:154417 CH$LINK: INCHIKEY RKUNBYITZUJHSG-QKPAOTATSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO008999.txt b/Keio_Univ/MSBNK-Keio_Univ-KO008999.txt index 7817ca9d2f5..2ee9366103a 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO008999.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO008999.txt @@ -18,7 +18,7 @@ CH$IUPAC: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12- CH$LINK: CAS 101-31-5 CH$LINK: CHEBI CHEBI:17486 CH$LINK: KEGG C02046 -CH$LINK: PUBCHEM 5135 +CH$LINK: PUBCHEM CID:154417 CH$LINK: INCHIKEY RKUNBYITZUJHSG-QKPAOTATSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009000.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009000.txt index a043d07a044..b5a2bccff5c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009000.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009000.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 2147-61-7 CH$LINK: CHEBI CHEBI:1547 CH$LINK: KEGG C02794 CH$LINK: NIKKAJI J257.323G -CH$LINK: PUBCHEM 5745 +CH$LINK: PUBCHEM CID:89 CH$LINK: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009001.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009001.txt index 656c7924dff..6e26fc0d1df 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009001.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009001.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 2147-61-7 CH$LINK: CHEBI CHEBI:1547 CH$LINK: KEGG C02794 CH$LINK: NIKKAJI J257.323G -CH$LINK: PUBCHEM 5745 +CH$LINK: PUBCHEM CID:89 CH$LINK: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009002.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009002.txt index 9151229cb99..fbd2042125f 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009002.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009002.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 2147-61-7 CH$LINK: CHEBI CHEBI:1547 CH$LINK: KEGG C02794 CH$LINK: NIKKAJI J257.323G -CH$LINK: PUBCHEM 5745 +CH$LINK: PUBCHEM CID:89 CH$LINK: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009003.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009003.txt index fbb933b6ea0..be29a4fa2d6 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009003.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009003.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 2147-61-7 CH$LINK: CHEBI CHEBI:1547 CH$LINK: KEGG C02794 CH$LINK: NIKKAJI J257.323G -CH$LINK: PUBCHEM 5745 +CH$LINK: PUBCHEM CID:89 CH$LINK: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009004.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009004.txt index 2e49eb3c56f..a2ffdf4dc03 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009004.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009004.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 2147-61-7 CH$LINK: CHEBI CHEBI:1547 CH$LINK: KEGG C02794 CH$LINK: NIKKAJI J257.323G -CH$LINK: PUBCHEM 5745 +CH$LINK: PUBCHEM CID:89 CH$LINK: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009005.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009005.txt index 8cef480e263..d4524918353 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009005.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009005.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 2147-61-7 CH$LINK: CHEBI CHEBI:1547 CH$LINK: KEGG C02794 CH$LINK: NIKKAJI J257.323G -CH$LINK: PUBCHEM 5745 +CH$LINK: PUBCHEM CID:89 CH$LINK: INCHIKEY VCKPUUFAIGNJHC-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009006.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009006.txt index de9287f2a86..5eb8920b761 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009006.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009006.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:27847 CH$LINK: CHEMPDB IYR CH$LINK: KEGG C02515 CH$LINK: NIKKAJI J4.880A -CH$LINK: PUBCHEM 5525 +CH$LINK: PUBCHEM CID:439744 CH$LINK: INCHIKEY UQTZMGFTRHFAAM-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID1075353 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009007.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009007.txt index 47efb8b6931..213650dae7c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009007.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009007.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:27847 CH$LINK: CHEMPDB IYR CH$LINK: KEGG C02515 CH$LINK: NIKKAJI J4.880A -CH$LINK: PUBCHEM 5525 +CH$LINK: PUBCHEM CID:439744 CH$LINK: INCHIKEY UQTZMGFTRHFAAM-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID1075353 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009008.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009008.txt index 20d5a0ce01a..8ad9d751386 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009008.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009008.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:27847 CH$LINK: CHEMPDB IYR CH$LINK: KEGG C02515 CH$LINK: NIKKAJI J4.880A -CH$LINK: PUBCHEM 5525 +CH$LINK: PUBCHEM CID:439744 CH$LINK: INCHIKEY UQTZMGFTRHFAAM-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID1075353 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009009.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009009.txt index 48a962626d6..cfa8ad091cc 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009009.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009009.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:27847 CH$LINK: CHEMPDB IYR CH$LINK: KEGG C02515 CH$LINK: NIKKAJI J4.880A -CH$LINK: PUBCHEM 5525 +CH$LINK: PUBCHEM CID:439744 CH$LINK: INCHIKEY UQTZMGFTRHFAAM-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID1075353 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009010.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009010.txt index 97674d78584..8d57e201d9b 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009010.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009010.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:27847 CH$LINK: CHEMPDB IYR CH$LINK: KEGG C02515 CH$LINK: NIKKAJI J4.880A -CH$LINK: PUBCHEM 5525 +CH$LINK: PUBCHEM CID:439744 CH$LINK: INCHIKEY UQTZMGFTRHFAAM-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID1075353 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009011.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009011.txt index 767d5334579..acf7019ee4d 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009011.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009011.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:27847 CH$LINK: CHEMPDB IYR CH$LINK: KEGG C02515 CH$LINK: NIKKAJI J4.880A -CH$LINK: PUBCHEM 5525 +CH$LINK: PUBCHEM CID:439744 CH$LINK: INCHIKEY UQTZMGFTRHFAAM-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID1075353 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009012.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009012.txt index 1995d10dd2a..5cc9f3d56c8 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009012.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009012.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:27847 CH$LINK: CHEMPDB IYR CH$LINK: KEGG C02515 CH$LINK: NIKKAJI J4.880A -CH$LINK: PUBCHEM 5525 +CH$LINK: PUBCHEM CID:439744 CH$LINK: INCHIKEY UQTZMGFTRHFAAM-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID1075353 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009013.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009013.txt index 8829f204aae..7d69cf8babe 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009013.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009013.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:27847 CH$LINK: CHEMPDB IYR CH$LINK: KEGG C02515 CH$LINK: NIKKAJI J4.880A -CH$LINK: PUBCHEM 5525 +CH$LINK: PUBCHEM CID:439744 CH$LINK: INCHIKEY UQTZMGFTRHFAAM-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID1075353 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009016.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009016.txt index 47dfd40a31f..9995cc49d58 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009016.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009016.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 343-65-7 CH$LINK: CHEBI CHEBI:16946 CH$LINK: KEGG C00328 CH$LINK: NIKKAJI J5.688J -CH$LINK: PUBCHEM 3622 +CH$LINK: PUBCHEM CID:161166 CH$LINK: INCHIKEY YGPSJZOEDVAXAB-QMMMGPOBSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009017.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009017.txt index 09e97e142ce..bd7c26b6b58 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009017.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009017.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 343-65-7 CH$LINK: CHEBI CHEBI:16946 CH$LINK: KEGG C00328 CH$LINK: NIKKAJI J5.688J -CH$LINK: PUBCHEM 3622 +CH$LINK: PUBCHEM CID:161166 CH$LINK: INCHIKEY YGPSJZOEDVAXAB-QMMMGPOBSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009018.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009018.txt index 21f304957ab..2718439e8fc 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009018.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009018.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 343-65-7 CH$LINK: CHEBI CHEBI:16946 CH$LINK: KEGG C00328 CH$LINK: NIKKAJI J5.688J -CH$LINK: PUBCHEM 3622 +CH$LINK: PUBCHEM CID:161166 CH$LINK: INCHIKEY YGPSJZOEDVAXAB-QMMMGPOBSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009019.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009019.txt index 63932f5770d..d3eeaa4aa81 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009019.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009019.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 343-65-7 CH$LINK: CHEBI CHEBI:16946 CH$LINK: KEGG C00328 CH$LINK: NIKKAJI J5.688J -CH$LINK: PUBCHEM 3622 +CH$LINK: PUBCHEM CID:161166 CH$LINK: INCHIKEY YGPSJZOEDVAXAB-QMMMGPOBSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009020.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009020.txt index e8953dd28f5..d4bddc8f90e 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009020.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009020.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 343-65-7 CH$LINK: CHEBI CHEBI:16946 CH$LINK: KEGG C00328 CH$LINK: NIKKAJI J5.688J -CH$LINK: PUBCHEM 3622 +CH$LINK: PUBCHEM CID:161166 CH$LINK: INCHIKEY YGPSJZOEDVAXAB-QMMMGPOBSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009021.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009021.txt index 810cbfb5f73..b81458b74d0 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009021.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009021.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 1086-80-2 CH$LINK: CHEBI CHEBI:17781 CH$LINK: CHEMPDB LUM CH$LINK: KEGG C01727 -CH$LINK: PUBCHEM 4864 +CH$LINK: PUBCHEM CID:5326566 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID70148600 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009022.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009022.txt index 4149c83fc5f..7d621ada102 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009022.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009022.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 1086-80-2 CH$LINK: CHEBI CHEBI:17781 CH$LINK: CHEMPDB LUM CH$LINK: KEGG C01727 -CH$LINK: PUBCHEM 4864 +CH$LINK: PUBCHEM CID:5326566 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID70148600 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009023.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009023.txt index 89e0f055729..86c18d06abc 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009023.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009023.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 1086-80-2 CH$LINK: CHEBI CHEBI:17781 CH$LINK: CHEMPDB LUM CH$LINK: KEGG C01727 -CH$LINK: PUBCHEM 4864 +CH$LINK: PUBCHEM CID:5326566 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID70148600 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009024.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009024.txt index 5194947f464..e95908e7913 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009024.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009024.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 25138-66-3 CH$LINK: CHEBI CHEBI:15694 CH$LINK: KEGG C03451 CH$LINK: NIKKAJI J410.799C -CH$LINK: PUBCHEM 6272 +CH$LINK: PUBCHEM CID:440018 CH$LINK: INCHIKEY VDYDCVUWILIYQF-CSMHCCOUSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009025.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009025.txt index a360edbb530..e552547db1e 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009025.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009025.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 25138-66-3 CH$LINK: CHEBI CHEBI:15694 CH$LINK: KEGG C03451 CH$LINK: NIKKAJI J410.799C -CH$LINK: PUBCHEM 6272 +CH$LINK: PUBCHEM CID:440018 CH$LINK: INCHIKEY VDYDCVUWILIYQF-CSMHCCOUSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009026.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009026.txt index b4ad3df7d9b..c3a18f602d5 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009026.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009026.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 25138-66-3 CH$LINK: CHEBI CHEBI:15694 CH$LINK: KEGG C03451 CH$LINK: NIKKAJI J410.799C -CH$LINK: PUBCHEM 6272 +CH$LINK: PUBCHEM CID:440018 CH$LINK: INCHIKEY VDYDCVUWILIYQF-CSMHCCOUSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009027.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009027.txt index 8d1cabdb932..ab0bde3593b 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009027.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009027.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 25138-66-3 CH$LINK: CHEBI CHEBI:15694 CH$LINK: KEGG C03451 CH$LINK: NIKKAJI J410.799C -CH$LINK: PUBCHEM 6272 +CH$LINK: PUBCHEM CID:440018 CH$LINK: INCHIKEY VDYDCVUWILIYQF-CSMHCCOUSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009028.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009028.txt index 7fbf1e1a5dc..1ccfd3e226a 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009028.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009028.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 25138-66-3 CH$LINK: CHEBI CHEBI:15694 CH$LINK: KEGG C03451 CH$LINK: NIKKAJI J410.799C -CH$LINK: PUBCHEM 6272 +CH$LINK: PUBCHEM CID:440018 CH$LINK: INCHIKEY VDYDCVUWILIYQF-CSMHCCOUSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009029.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009029.txt index 4851b2b7352..eba40192035 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009029.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009029.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 25138-66-3 CH$LINK: CHEBI CHEBI:15694 CH$LINK: KEGG C03451 CH$LINK: NIKKAJI J410.799C -CH$LINK: PUBCHEM 6272 +CH$LINK: PUBCHEM CID:440018 CH$LINK: INCHIKEY VDYDCVUWILIYQF-CSMHCCOUSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009030.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009030.txt index c314cb09249..686a1ecb7ec 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009030.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009030.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 25138-66-3 CH$LINK: CHEBI CHEBI:15694 CH$LINK: KEGG C03451 CH$LINK: NIKKAJI J410.799C -CH$LINK: PUBCHEM 6272 +CH$LINK: PUBCHEM CID:440018 CH$LINK: INCHIKEY VDYDCVUWILIYQF-CSMHCCOUSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009031.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009031.txt index dc2e7c4a6fb..a64965f587f 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009031.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009031.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) CH$LINK: CAS 940-69-2 CH$LINK: CHEBI CHEBI:17460 CH$LINK: KEGG C00248 -CH$LINK: PUBCHEM 3547 +CH$LINK: PUBCHEM CID:863 CH$LINK: INCHIKEY FCCDDURTIIUXBY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2046541 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009032.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009032.txt index 1010270c041..92f97e86734 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009032.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009032.txt @@ -17,7 +17,7 @@ CH$IUPAC: InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) CH$LINK: CAS 940-69-2 CH$LINK: CHEBI CHEBI:17460 CH$LINK: KEGG C00248 -CH$LINK: PUBCHEM 3547 +CH$LINK: PUBCHEM CID:863 CH$LINK: INCHIKEY FCCDDURTIIUXBY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2046541 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009033.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009033.txt index 0a016120953..9750409d66e 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009033.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009033.txt @@ -17,7 +17,7 @@ CH$IUPAC: InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) CH$LINK: CAS 940-69-2 CH$LINK: CHEBI CHEBI:17460 CH$LINK: KEGG C00248 -CH$LINK: PUBCHEM 3547 +CH$LINK: PUBCHEM CID:863 CH$LINK: INCHIKEY FCCDDURTIIUXBY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2046541 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009036.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009036.txt index 23d33edc889..6cb7c778ea4 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009036.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009036.txt @@ -12,7 +12,7 @@ CH$SMILES: C(C3)N(CCC3(O)c(c4)ccc(c4)Cl)CCC(C(N(C)C)=O)(c(c2)cccc2)c(c1)cccc1 CH$IUPAC: InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 CH$LINK: CAS 53179-11-6 CH$LINK: KEGG C07080 -CH$LINK: PUBCHEM 9291 +CH$LINK: PUBCHEM CID:3955 CH$LINK: INCHIKEY RDOIQAHITMMDAJ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6045165 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009037.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009037.txt index 01a4ffe5476..c6560734391 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009037.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009037.txt @@ -13,7 +13,7 @@ CH$SMILES: C(C3)N(CCC3(O)c(c4)ccc(c4)Cl)CCC(C(N(C)C)=O)(c(c2)cccc2)c(c1)cccc1 CH$IUPAC: InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 CH$LINK: CAS 53179-11-6 CH$LINK: KEGG C07080 -CH$LINK: PUBCHEM 9291 +CH$LINK: PUBCHEM CID:3955 CH$LINK: INCHIKEY RDOIQAHITMMDAJ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6045165 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009038.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009038.txt index 04d4f1bda5a..24552445355 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009038.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009038.txt @@ -12,7 +12,7 @@ CH$SMILES: NC(=N)NCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O CH$IUPAC: InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23) CH$LINK: CAS 24365-47-7 CH$LINK: KEGG C01591 -CH$LINK: PUBCHEM 4746 +CH$LINK: PUBCHEM CID:5284408 CH$LINK: INCHIKEY GDBQQVLCIARPGH-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009039.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009039.txt index e7051a6a3cc..4c7689d4253 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009039.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009039.txt @@ -13,7 +13,7 @@ CH$SMILES: NC(=N)NCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O CH$IUPAC: InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23) CH$LINK: CAS 24365-47-7 CH$LINK: KEGG C01591 -CH$LINK: PUBCHEM 4746 +CH$LINK: PUBCHEM CID:5284408 CH$LINK: INCHIKEY GDBQQVLCIARPGH-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009040.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009040.txt index a1443521278..2aeded47496 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009040.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009040.txt @@ -13,7 +13,7 @@ CH$SMILES: CN(C)CCC1=CNC2=C1C=C(C=C2)OC CH$IUPAC: InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 CH$LINK: CAS 1019-45-0 CH$LINK: KEGG C08309 -CH$LINK: PUBCHEM 10507 +CH$LINK: PUBCHEM CID:1832 CH$LINK: INCHIKEY ZSTKHSQDNIGFLM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID70144324 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009041.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009041.txt index 60cefaac877..9f7344059d8 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009041.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009041.txt @@ -14,7 +14,7 @@ CH$SMILES: CN(C)CCC1=CNC2=C1C=C(C=C2)OC CH$IUPAC: InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 CH$LINK: CAS 1019-45-0 CH$LINK: KEGG C08309 -CH$LINK: PUBCHEM 10507 +CH$LINK: PUBCHEM CID:1832 CH$LINK: INCHIKEY ZSTKHSQDNIGFLM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID70144324 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009042.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009042.txt index ec3a8e519c3..feed221047e 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009042.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009042.txt @@ -12,7 +12,7 @@ CH$SMILES: OCC(O1)C(O)CC1n(c3)c(n2)c(n3)c(NC)nc2 CH$IUPAC: InChI=1S/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m0/s1 CH$LINK: CAS 2002-35-9 CH$LINK: KEGG C03795 -CH$LINK: PUBCHEM 6544 +CH$LINK: PUBCHEM CID:168948 CH$LINK: INCHIKEY DYSDOYRQWBDGQQ-XLPZGREQSA-N CH$LINK: COMPTOX DTXSID60173840 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009043.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009043.txt index dd309767237..ee5283318e6 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009043.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009043.txt @@ -13,7 +13,7 @@ CH$SMILES: OCC(O1)C(O)CC1n(c3)c(n2)c(n3)c(NC)nc2 CH$IUPAC: InChI=1S/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m0/s1 CH$LINK: CAS 2002-35-9 CH$LINK: KEGG C03795 -CH$LINK: PUBCHEM 6544 +CH$LINK: PUBCHEM CID:168948 CH$LINK: INCHIKEY DYSDOYRQWBDGQQ-XLPZGREQSA-N CH$LINK: COMPTOX DTXSID60173840 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009044.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009044.txt index 877c487e2f9..901772eef68 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009044.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009044.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 54-36-4 CH$LINK: CHEBI CHEBI:6911 CH$LINK: CHEMPDB MYT CH$LINK: KEGG C07205 -CH$LINK: PUBCHEM 9414 +CH$LINK: PUBCHEM CID:4174 CH$LINK: INCHIKEY FJLBFSROUSIWMA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1023314 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009045.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009045.txt index ef9fbf2d4fb..f0e634a0d30 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009045.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009045.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 54-36-4 CH$LINK: CHEBI CHEBI:6911 CH$LINK: CHEMPDB MYT CH$LINK: KEGG C07205 -CH$LINK: PUBCHEM 9414 +CH$LINK: PUBCHEM CID:4174 CH$LINK: INCHIKEY FJLBFSROUSIWMA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1023314 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009046.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009046.txt index 7779efe906a..ecb99b4e77c 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009046.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009046.txt @@ -14,7 +14,7 @@ CH$SMILES: Nc(c2)c(Cl)cc(c2)Cc(c1)cc(Cl)c(N)c1 CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 CH$LINK: CAS 101-14-4 CH$LINK: KEGG C10999 -CH$LINK: PUBCHEM 13182 +CH$LINK: PUBCHEM CID:7543 CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5020865 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009047.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009047.txt index 63b9f7cc721..544083c9ed9 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009047.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009047.txt @@ -12,7 +12,7 @@ CH$SMILES: CCC(CO)NC(=O)C(C4)C=C(C(N(C)4)1)c(c3)c(c(cc3)2)c(cn(C)2)C1 CH$IUPAC: InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1 CH$LINK: CAS 361-37-5 CH$LINK: KEGG C07199 -CH$LINK: PUBCHEM 9408 +CH$LINK: PUBCHEM CID:9681 CH$LINK: INCHIKEY KPJZHOPZRAFDTN-ZRGWGRIASA-N CH$LINK: COMPTOX DTXSID2023307 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009048.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009048.txt index 5325477effc..5dd1910ad57 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009048.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009048.txt @@ -13,7 +13,7 @@ CH$SMILES: CCC(CO)NC(=O)C(C4)C=C(C(N(C)4)1)c(c3)c(c(cc3)2)c(cn(C)2)C1 CH$IUPAC: InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1 CH$LINK: CAS 361-37-5 CH$LINK: KEGG C07199 -CH$LINK: PUBCHEM 9408 +CH$LINK: PUBCHEM CID:9681 CH$LINK: INCHIKEY KPJZHOPZRAFDTN-ZRGWGRIASA-N CH$LINK: COMPTOX DTXSID2023307 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009049.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009049.txt index fcf75a5bae4..b64a373dbdd 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009049.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009049.txt @@ -13,7 +13,7 @@ CH$SMILES: CCC(CO)NC(=O)C(C4)C=C(C(N(C)4)1)c(c3)c(c(cc3)2)c(cn(C)2)C1 CH$IUPAC: InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1 CH$LINK: CAS 361-37-5 CH$LINK: KEGG C07199 -CH$LINK: PUBCHEM 9408 +CH$LINK: PUBCHEM CID:9681 CH$LINK: INCHIKEY KPJZHOPZRAFDTN-ZRGWGRIASA-N CH$LINK: COMPTOX DTXSID2023307 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009050.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009050.txt index f77a54c0e6d..44484ac41ba 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009050.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009050.txt @@ -13,7 +13,7 @@ CH$SMILES: CCC(CO)NC(=O)C(C4)C=C(C(N(C)4)1)c(c3)c(c(cc3)2)c(cn(C)2)C1 CH$IUPAC: InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1 CH$LINK: CAS 361-37-5 CH$LINK: KEGG C07199 -CH$LINK: PUBCHEM 9408 +CH$LINK: PUBCHEM CID:9681 CH$LINK: INCHIKEY KPJZHOPZRAFDTN-ZRGWGRIASA-N CH$LINK: COMPTOX DTXSID2023307 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009056.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009056.txt index 9ef1b53ed36..d520d911570 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009056.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009056.txt @@ -12,7 +12,7 @@ CH$SMILES: COc(c1)cc(C(O)C(C)N)c(OC)c1 CH$IUPAC: InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3 CH$LINK: CAS 390-28-3 CH$LINK: KEGG C07513 -CH$LINK: PUBCHEM 9716 +CH$LINK: PUBCHEM CID:6082 CH$LINK: INCHIKEY WJAJPNHVVFWKKL-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0023290 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009057.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009057.txt index 6edea511aef..8d55844193f 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009057.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009057.txt @@ -13,7 +13,7 @@ CH$SMILES: COc(c1)cc(C(O)C(C)N)c(OC)c1 CH$IUPAC: InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3 CH$LINK: CAS 390-28-3 CH$LINK: KEGG C07513 -CH$LINK: PUBCHEM 9716 +CH$LINK: PUBCHEM CID:6082 CH$LINK: INCHIKEY WJAJPNHVVFWKKL-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0023290 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009062.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009062.txt index 02b7b091c07..933329eb62a 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009062.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009062.txt @@ -12,7 +12,7 @@ CH$SMILES: N#CC(C(=O)2)=CC(=C(C)N2)c(c1)ccnc1 CH$IUPAC: InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) CH$LINK: CAS 78415-72-2 CH$LINK: KEGG C07224 -CH$LINK: PUBCHEM 9433 +CH$LINK: PUBCHEM CID:4197 CH$LINK: INCHIKEY PZRHRDRVRGEVNW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5023324 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009063.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009063.txt index efa63a0c48c..650f83bb6c7 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009063.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009063.txt @@ -13,7 +13,7 @@ CH$SMILES: N#CC(C(=O)2)=CC(=C(C)N2)c(c1)ccnc1 CH$IUPAC: InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) CH$LINK: CAS 78415-72-2 CH$LINK: KEGG C07224 -CH$LINK: PUBCHEM 9433 +CH$LINK: PUBCHEM CID:4197 CH$LINK: INCHIKEY PZRHRDRVRGEVNW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5023324 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009064.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009064.txt index 810cd4b5cf8..7228a11911a 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009064.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009064.txt @@ -12,7 +12,7 @@ CH$SMILES: OC(=O)CCC(C(O)=O)NC(=O)c(c3)ccc(c3)N(C)Cc(c2)nc(c(N)1)c(n2)nc(N)n1 CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 59-05-2 CH$LINK: KEGG C01937 -CH$LINK: PUBCHEM 5042 +CH$LINK: PUBCHEM CID:126941 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID40859034 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009065.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009065.txt index 7d643ec9a2c..2235c2a11c0 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009065.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009065.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h CH$LINK: CAS 73-31-4 CH$LINK: CHEBI CHEBI:16796 CH$LINK: KEGG C01598 -CH$LINK: PUBCHEM 4752 +CH$LINK: PUBCHEM CID:896 CH$LINK: INCHIKEY DRLFMBDRBRZALE-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1022421 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009066.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009066.txt index 68ff1b29c47..38959927df1 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009066.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009066.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h CH$LINK: CAS 73-31-4 CH$LINK: CHEBI CHEBI:16796 CH$LINK: KEGG C01598 -CH$LINK: PUBCHEM 4752 +CH$LINK: PUBCHEM CID:896 CH$LINK: INCHIKEY DRLFMBDRBRZALE-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1022421 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009067.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009067.txt index 528e1cbf656..e3506cf9d6b 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009067.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009067.txt @@ -13,7 +13,7 @@ CH$EXACT_MASS: 205.07389 CH$SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O CH$IUPAC: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) CH$LINK: KEGG C05660 -CH$LINK: PUBCHEM 7971 +CH$LINK: PUBCHEM CID:18986 CH$LINK: INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID70188268 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009068.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009068.txt index 3c9daa02881..ffd16a19082 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009068.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009068.txt @@ -14,7 +14,7 @@ CH$EXACT_MASS: 205.07389 CH$SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O CH$IUPAC: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) CH$LINK: KEGG C05660 -CH$LINK: PUBCHEM 7971 +CH$LINK: PUBCHEM CID:18986 CH$LINK: INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID70188268 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009069.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009069.txt index f19449d109b..c7b714d3566 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009069.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009069.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9, CH$LINK: CAS 1114-41-6 CH$LINK: CHEBI CHEBI:28118 CH$LINK: KEGG C06470 -CH$LINK: PUBCHEM 8702 +CH$LINK: PUBCHEM CID:441038 CH$LINK: INCHIKEY MSFSPUZXLOGKHJ-PGYHGBPZSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009070.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009070.txt index 88c6239b6a3..325e8dd9ec3 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009070.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009070.txt @@ -17,7 +17,7 @@ CH$IUPAC: InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9, CH$LINK: CAS 1114-41-6 CH$LINK: CHEBI CHEBI:28118 CH$LINK: KEGG C06470 -CH$LINK: PUBCHEM 8702 +CH$LINK: PUBCHEM CID:441038 CH$LINK: INCHIKEY MSFSPUZXLOGKHJ-PGYHGBPZSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009071.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009071.txt index 47b17e79628..f2b401e86b4 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009071.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009071.txt @@ -17,7 +17,7 @@ CH$IUPAC: InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9, CH$LINK: CAS 1114-41-6 CH$LINK: CHEBI CHEBI:28118 CH$LINK: KEGG C06470 -CH$LINK: PUBCHEM 8702 +CH$LINK: PUBCHEM CID:441038 CH$LINK: INCHIKEY MSFSPUZXLOGKHJ-PGYHGBPZSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009072.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009072.txt index 7331a5f7d65..3c0c22d7172 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009072.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009072.txt @@ -17,7 +17,7 @@ CH$IUPAC: InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9, CH$LINK: CAS 1114-41-6 CH$LINK: CHEBI CHEBI:28118 CH$LINK: KEGG C06470 -CH$LINK: PUBCHEM 8702 +CH$LINK: PUBCHEM CID:441038 CH$LINK: INCHIKEY MSFSPUZXLOGKHJ-PGYHGBPZSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009073.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009073.txt index 847f4017f9d..e21ad8daa86 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009073.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009073.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18 CH$LINK: CAS 61-68-7 CH$LINK: KEGG C02168 CH$LINK: NIKKAJI J2.344B -CH$LINK: PUBCHEM 5243 +CH$LINK: PUBCHEM CID:4044 CH$LINK: INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5023243 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009074.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009074.txt index 1a33d2a2a9c..a5d5774cda6 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009074.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009074.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18 CH$LINK: CAS 61-68-7 CH$LINK: KEGG C02168 CH$LINK: NIKKAJI J2.344B -CH$LINK: PUBCHEM 5243 +CH$LINK: PUBCHEM CID:4044 CH$LINK: INCHIKEY HYYBABOKPJLUIN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5023243 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009075.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009075.txt index 547a318a340..283ac47510e 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009075.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009075.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3- CH$LINK: CAS 22204-53-1 CH$LINK: KEGG C01517 CH$LINK: NIKKAJI J9.289D -CH$LINK: PUBCHEM 4682 +CH$LINK: PUBCHEM CID:156391 CH$LINK: INCHIKEY CMWTZPSULFXXJA-VIFPVBQESA-N CH$LINK: COMPTOX DTXSID4040686 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009076.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009076.txt index 2b167e95f7a..04929d8723f 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009076.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009076.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3- CH$LINK: CAS 22204-53-1 CH$LINK: KEGG C01517 CH$LINK: NIKKAJI J9.289D -CH$LINK: PUBCHEM 4682 +CH$LINK: PUBCHEM CID:156391 CH$LINK: INCHIKEY CMWTZPSULFXXJA-VIFPVBQESA-N CH$LINK: COMPTOX DTXSID4040686 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009077.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009077.txt index 3c5893024f8..0bd3b0cf6c6 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009077.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009077.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 38194-50-2 CH$LINK: CHEBI CHEBI:9352 CH$LINK: KEGG C01531 CH$LINK: NIKKAJI J3.501G -CH$LINK: PUBCHEM 4693 +CH$LINK: PUBCHEM CID:1548887 CH$LINK: INCHIKEY MLKXDPUZXIRXEP-MFOYZWKCSA-N CH$LINK: COMPTOX DTXSID4023624 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009078.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009078.txt index a1b2cb1a835..0f475f3e024 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009078.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009078.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 38194-50-2 CH$LINK: CHEBI CHEBI:9352 CH$LINK: KEGG C01531 CH$LINK: NIKKAJI J3.501G -CH$LINK: PUBCHEM 4693 +CH$LINK: PUBCHEM CID:1548887 CH$LINK: INCHIKEY MLKXDPUZXIRXEP-MFOYZWKCSA-N CH$LINK: COMPTOX DTXSID4023624 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009079.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009079.txt index 989151c6fed..2620f57962f 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009079.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009079.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 38194-50-2 CH$LINK: CHEBI CHEBI:9352 CH$LINK: KEGG C01531 CH$LINK: NIKKAJI J3.501G -CH$LINK: PUBCHEM 4693 +CH$LINK: PUBCHEM CID:1548887 CH$LINK: INCHIKEY MLKXDPUZXIRXEP-MFOYZWKCSA-N CH$LINK: COMPTOX DTXSID4023624 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009080.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009080.txt index 0927d08301d..19d220de464 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009080.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009080.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 38194-50-2 CH$LINK: CHEBI CHEBI:9352 CH$LINK: KEGG C01531 CH$LINK: NIKKAJI J3.501G -CH$LINK: PUBCHEM 4693 +CH$LINK: PUBCHEM CID:1548887 CH$LINK: INCHIKEY MLKXDPUZXIRXEP-MFOYZWKCSA-N CH$LINK: COMPTOX DTXSID4023624 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009081.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009081.txt index f14654a2e21..e13978efe96 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009081.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009081.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 38194-50-2 CH$LINK: CHEBI CHEBI:9352 CH$LINK: KEGG C01531 CH$LINK: NIKKAJI J3.501G -CH$LINK: PUBCHEM 4693 +CH$LINK: PUBCHEM CID:1548887 CH$LINK: INCHIKEY MLKXDPUZXIRXEP-MFOYZWKCSA-N CH$LINK: COMPTOX DTXSID4023624 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009082.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009082.txt index 0d53ff45075..a5d448ef2b5 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009082.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009082.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H CH$LINK: CAS 59-00-7 CH$LINK: KEGG C02470 CH$LINK: NIKKAJI J8.600B -CH$LINK: PUBCHEM 5485 +CH$LINK: PUBCHEM CID:5699 CH$LINK: INCHIKEY FBZONXHGGPHHIY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90207728 AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009083.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009083.txt index 6b9007ce1cb..28e80aac7ee 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009083.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009083.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11 CH$LINK: CAS 1160-54-9 CH$LINK: KEGG C01632 CH$LINK: NIKKAJI J203.419K -CH$LINK: PUBCHEM 4782 +CH$LINK: PUBCHEM CID:439540 CH$LINK: INCHIKEY ZTUKZKYDJMGJDC-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009084.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009084.txt index 87eb5f82a90..b4a764fd159 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009084.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009084.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11 CH$LINK: CAS 1160-54-9 CH$LINK: KEGG C01632 CH$LINK: NIKKAJI J203.419K -CH$LINK: PUBCHEM 4782 +CH$LINK: PUBCHEM CID:439540 CH$LINK: INCHIKEY ZTUKZKYDJMGJDC-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009085.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009085.txt index 23e482b7b5f..4a08eb15511 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009085.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009085.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11 CH$LINK: CAS 1160-54-9 CH$LINK: KEGG C01632 CH$LINK: NIKKAJI J203.419K -CH$LINK: PUBCHEM 4782 +CH$LINK: PUBCHEM CID:439540 CH$LINK: INCHIKEY ZTUKZKYDJMGJDC-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Keio_Univ/MSBNK-Keio_Univ-KO009086.txt b/Keio_Univ/MSBNK-Keio_Univ-KO009086.txt index 3e434765619..31b1f9b481f 100644 --- a/Keio_Univ/MSBNK-Keio_Univ-KO009086.txt +++ b/Keio_Univ/MSBNK-Keio_Univ-KO009086.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11 CH$LINK: CAS 1160-54-9 CH$LINK: KEGG C01632 CH$LINK: NIKKAJI J203.419K -CH$LINK: PUBCHEM 4782 +CH$LINK: PUBCHEM CID:439540 CH$LINK: INCHIKEY ZTUKZKYDJMGJDC-UHFFFAOYSA-N AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000015.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000015.txt index 7a08df4a210..0eeaa0f1d08 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000015.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000015.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 465-42-9 CH$LINK: KEGG C08584 CH$LINK: LIPIDBANK VCA0045 CH$LINK: NIKKAJI J5.891B -CH$LINK: PUBCHEM 10777 +CH$LINK: PUBCHEM CID:5281228 CH$LINK: INCHIKEY VYIRVAXUEZSDNC-RDJLEWNRSA-N CH$LINK: COMPTOX DTXSID10905012 AC$INSTRUMENT: JMS-HX/HX 110A, JEOL diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000021.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000021.txt index 203fc10d684..e624d0e5cef 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000021.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000021.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 470-38-2 CH$LINK: KEGG C08585 CH$LINK: LIPIDBANK VCA0046 CH$LINK: NIKKAJI J5.936F -CH$LINK: PUBCHEM 10778 +CH$LINK: PUBCHEM CID:5281229 CH$LINK: INCHIKEY GVOIABOMXKDDGU-PATXDJBBSA-N AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: FAB-EBEB diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000022.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000022.txt index a64a49e68df..e3f83b5f7d0 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000022.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000022.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:28425 CH$LINK: KEGG C05433 CH$LINK: LIPIDBANK VCA0009 CH$LINK: NIKKAJI J5.728B -CH$LINK: PUBCHEM 7797 +CH$LINK: PUBCHEM CID:4369188 CH$LINK: INCHIKEY ANVAOWXLWRTKGA-JLTXGRSLSA-N CH$LINK: COMPTOX DTXSID00893712 AC$INSTRUMENT: JMS-HX/HX 110A, JEOL diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000023.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000023.txt index 2c34bf4cfb6..5bd591a8f2f 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000023.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000023.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17579 CH$LINK: KEGG C02094 CH$LINK: LIPIDBANK VCA0001 CH$LINK: NIKKAJI J3.095C -CH$LINK: PUBCHEM 5178 +CH$LINK: PUBCHEM CID:5280489 CH$LINK: INCHIKEY OENHQHLEOONYIE-JLTXGRSLSA-N CH$LINK: COMPTOX DTXSID3020253 AC$INSTRUMENT: JMS-HX/HX 110A, JEOL diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000027.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000027.txt index 2c6c3fe6fa4..2a138c765c9 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000027.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000027.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:27793 CH$LINK: KEGG C08587 CH$LINK: LIPIDBANK VCA1172 CH$LINK: NIKKAJI J146.766B -CH$LINK: PUBCHEM 10780 +CH$LINK: PUBCHEM CID:5281231 CH$LINK: INCHIKEY RVCRIPILOFSMFG-ASSOPURVSA-N SP$SCIENTIFIC_NAME: Capsicum annuum L. SP$LINEAGE: cellular organisms; Eukaryota; Viridiplantae; Streptophyta; Streptophytina; Embryophyta; Tracheophyta; Euphyllophyta; Spermatophyta; Magnoliophyta; eudicotyledons; core eudicotyledons; asterids; lamiids; Solanales; Solanaceae; Solanoideae; Capsiceae; Capsicum diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000038.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000038.txt index f33ec0f11d8..3521e60ffe0 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000038.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000038.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:10362 CH$LINK: KEGG C08591 CH$LINK: LIPIDBANK VCA1013 CH$LINK: NIKKAJI J5.952H -CH$LINK: PUBCHEM 10784 +CH$LINK: PUBCHEM CID:5281235 CH$LINK: INCHIKEY DMASLKHVQRHNES-FKKUPVFPSA-N CH$LINK: COMPTOX DTXSID30912309 SP$SCIENTIFIC_NAME: Citrus reticulata Blanco diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000057.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000057.txt index 589dc7d8c4d..ee864afcdbf 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000057.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000057.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:5186 CH$LINK: KEGG C08596 CH$LINK: LIPIDBANK VCA0003 CH$LINK: NIKKAJI J221.693K -CH$LINK: PUBCHEM 10789 +CH$LINK: PUBCHEM CID:5281239 CH$LINK: INCHIKEY SJWWTRQNNRNTPU-ABBNZJFMSA-N AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: FAB-EBEB diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000067.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000067.txt index 666b350d923..7ee659cf4be 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000067.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000067.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 127-40-2 CH$LINK: CHEBI CHEBI:28838 CH$LINK: KEGG C08601 CH$LINK: LIPIDBANK VCA0016 -CH$LINK: PUBCHEM 10794 +CH$LINK: PUBCHEM CID:5281243 CH$LINK: INCHIKEY KBPHJBAIARWVSC-RGZFRNHPSA-N CH$LINK: COMPTOX DTXSID8046749 AC$INSTRUMENT: JMS-HX/HX 110A, JEOL diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000068.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000068.txt index 21888f0d8d1..f5ffd25f46a 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000068.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000068.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36, CH$LINK: CAS 28368-08-3 CH$LINK: CHEBI CHEBI:27448 CH$LINK: KEGG C08602 -CH$LINK: PUBCHEM 10795 +CH$LINK: PUBCHEM CID:5281244 CH$LINK: INCHIKEY DYUUPIKEWLHQGQ-FJOIUHRLSA-N CH$LINK: COMPTOX DTXSID40415093 AC$INSTRUMENT: JMS-HX/HX 110A, JEOL diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000094.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000094.txt index 2353117fb80..386bb909438 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000094.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000094.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 540-04-5 CH$LINK: CHEBI CHEBI:8191 CH$LINK: KEGG C05413 CH$LINK: LIPIDBANK VCA1001 -CH$LINK: PUBCHEM 7779 +CH$LINK: PUBCHEM CID:5280784 CH$LINK: INCHIKEY YVLPJIGOMTXXLP-KEKOKYSKSA-N CH$LINK: COMPTOX DTXSID40202309 AC$INSTRUMENT: JMS-HX/HX 110A, JEOL diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000100.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000100.txt index 9c837cf2dd8..74074d93b6e 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000100.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000100.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 3763-55-1 CH$LINK: CHEBI CHEBI:8907 CH$LINK: KEGG C08611 CH$LINK: LIPIDBANK VCA1046 -CH$LINK: PUBCHEM 10804 +CH$LINK: PUBCHEM CID:5281252 CH$LINK: INCHIKEY ABTRFGSPYXCGMR-AXXBKCDFSA-N AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: FAB-EBEB diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000107.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000107.txt index 7826fdfe479..21150a9b0fb 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000107.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000107.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 144-68-3 CH$LINK: CHEBI CHEBI:27547 CH$LINK: KEGG C06098 CH$LINK: LIPIDBANK VCA0007 -CH$LINK: PUBCHEM 8363 +CH$LINK: PUBCHEM CID:5280899 CH$LINK: INCHIKEY JKQXZKUSFCKOGQ-QAYBQHTQSA-N CH$LINK: COMPTOX DTXSID5046807 AC$INSTRUMENT: JMS-HX/HX 110A, JEOL diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000116.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000116.txt index 5918508e2ff..e20fa490faf 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000116.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000116.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)1 CH$LINK: CHEBI CHEBI:28425 CH$LINK: KEGG C05433 CH$LINK: LIPIDMAPS LMPR01070011 LMPR01070258 -CH$LINK: PUBCHEM 7797 +CH$LINK: PUBCHEM CID:4369188 CH$LINK: INCHIKEY ANVAOWXLWRTKGA-JLTXGRSLSA-N CH$LINK: COMPTOX DTXSID00893712 AC$INSTRUMENT: JMS-HX/HX 110A, JEOL diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000117.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000117.txt index e4b0c9a666c..b30af09b8a1 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000117.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000117.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 582.40730 CH$SMILES: C(C=C(C)C=CC=C(C#CC(=C2C)C(C)(C)CC(C2)O)C)=CC=C(C)C=CC=C(C)C=CC(O)(C1(C)C)C(=CC(O)C1)C CH$IUPAC: InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-37-33(5)25-35(41)27-38(37,7)8)15-11-12-16-30(2)18-14-20-32(4)23-24-40(43)34(6)26-36(42)28-39(40,9)10/h11-20,23-24,26,35-36,41-43H,25,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t35-,36+,40+/m1/s1 CH$LINK: CHEMSPIDER 8850139 -CH$LINK: PUBCHEM 10674789 +CH$LINK: PUBCHEM CID:10674789 CH$LINK: INCHIKEY HBQMPUHSZHRZGF-WOOBQVQJSA-N AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: FAB-EBEB diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000134.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000134.txt index 1368a876f4a..b3a746bf926 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000134.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000134.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 564.39673 CH$SMILES: CC(=C1C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C=CC=C(C=CC=C(C)C)C)C)C)C(=O)C(O)CC1(C)C CH$IUPAC: InChI=1S/C40H52O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-28,38,41H,29H2,1-10H3/b12-11+,20-13+,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+/t38-/m0/s1 CH$LINK: CHEMSPIDER 8319951 -CH$LINK: PUBCHEM 10144442 +CH$LINK: PUBCHEM CID:10144442 CH$LINK: INCHIKEY JQSLJBXSPJMQQS-VJYZRFKTSA-N AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: FAB-EBEB diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000140.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000140.txt index cbeea7d5165..666ec16ab6e 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000140.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000140.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 580.39165 CH$SMILES: CC(=C1C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C=CC(=C2C)C(CCC2=O)(C)C)C)C)C(=O)C(O)CC1(C)C CH$IUPAC: InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t37-/m0/s1 CH$LINK: CHEMSPIDER 8479157 -CH$LINK: PUBCHEM 10303691 +CH$LINK: PUBCHEM CID:10303691 CH$LINK: INCHIKEY OOUTWVMJGMVRQF-NWYYEFBESA-N AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: FAB-EBEB diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000141.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000141.txt index 8fda654153f..bf6aef69ef4 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000141.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000141.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 582.40730 CH$SMILES: CC(=C1C=CC(=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)C)C(=O)C(O)CC1(C)C CH$IUPAC: InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1 CH$LINK: CHEMSPIDER 8479212 -CH$LINK: PUBCHEM 10303746 +CH$LINK: PUBCHEM CID:10303746 CH$LINK: INCHIKEY YECXHLPYMXGEBI-ZNQVSPAOSA-N AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: FAB-EBEB diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000143.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000143.txt index 54f02cd5dcd..4aeffb502d2 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000143.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000143.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 596.38656 CH$SMILES: CC(C)(C=1C#CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C(CC(O)(C=2C)C(CC(C2)=O)(C)C)=O)C)C)CC(CC(C)1)O CH$IUPAC: InChI=1S/C40H52O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,24,34,41,44H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t34-,40-/m1/s1 CH$LINK: CHEMSPIDER 4945158 -CH$LINK: PUBCHEM 6440922 +CH$LINK: PUBCHEM CID:6440922 CH$LINK: INCHIKEY XUKJTNSSWNXSQU-OMEVNMJGSA-N AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: FAB-EBEB diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000145.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000145.txt index 93f2064af76..0d4df168f1b 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000145.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000145.txt @@ -13,7 +13,7 @@ CH$EXACT_MASS: 566.41238 CH$SMILES: C(C(C)=1)(=O)CCC(C(C=CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)C)1)(C)C CH$IUPAC: InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-36-33(5)27-35(41)28-40(36,9)10)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)38(42)25-26-39(37,7)8/h11-24,35,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-/m1/s1 CH$LINK: CHEMSPIDER 4905357 -CH$LINK: PUBCHEM 6386523 +CH$LINK: PUBCHEM CID:6386523 CH$LINK: INCHIKEY ZRCXVNZZDQGBQT-BANQPSJHSA-N AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: FAB-EBEB diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000148.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000148.txt index 926981623d8..b3c245330e7 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000148.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000148.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 598.40221 CH$SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C=CC=C(C(CC(=C(C)CC(O)CC(C)=O)C)=O)C)C)C)CC(CC(C)1)O CH$IUPAC: InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-38-34(7)24-37(43)27-40(38,9)10)15-11-12-16-29(2)19-14-20-31(4)39(44)25-33(6)32(5)23-36(42)26-35(8)41/h11-20,36-37,42-43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,33-32+/t36-,37+/m0/s1 CH$LINK: CHEMSPIDER 8707001 -CH$LINK: PUBCHEM 10531609 +CH$LINK: PUBCHEM CID:10531609 CH$LINK: INCHIKEY LGLPDUBVWXHHHU-ZCJJJFIZSA-N AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: FAB-EBEB diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000150.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000150.txt index 9c06f82347d..691dc2b8a92 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000150.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000150.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 582.40730 CH$SMILES: CC(=C1C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(C2(C)C)C(C)=CC(O)C2)C)C(=O)C(O)CC1(C)C CH$IUPAC: InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,34-35,37,41-42H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,35-,37-/m0/s1 CH$LINK: CHEMSPIDER 4475911 -CH$LINK: PUBCHEM 5316963 +CH$LINK: PUBCHEM CID:5316963 CH$LINK: INCHIKEY JKMGDISLOMKFOX-HZYGIUPKSA-N AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: FAB-EBEB diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000151.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000151.txt index 7cdb17a9062..65bfa7230d3 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000151.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000151.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 616.41277 CH$SMILES: CC(C=CC=C(C)C=C=C(C(C)(O)3)C(C)(C)CC(C3)O)=CC=CC=C(C)C=CC=C(C(=O)CC(O2)(C(C)12)C(C)(C)CC(C1)O)C CH$IUPAC: InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,32-,33-,38+,39+,40-/m0/s1 CH$LINK: CHEMSPIDER 4524973 -CH$LINK: PUBCHEM 5375507 +CH$LINK: PUBCHEM CID:5375507 CH$LINK: INCHIKEY NZEPSBGUXWWWSI-FWFPOGQTSA-N AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: FAB-EBEB diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000155.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000155.txt index 42992233621..e160efd69ff 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000155.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000155.txt @@ -12,7 +12,7 @@ CH$EXACT_MASS: 600.41786 CH$SMILES: C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(C(C)(C)2)=C(C)CC(C(O)2)O)(C(C)(C)1)=C(C)CC(C(O)1)O CH$IUPAC: InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(43)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(42)38(44)40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+,38+/m1/s1 CH$LINK: CHEMSPIDER 9379252 -CH$LINK: PUBCHEM 11204184 +CH$LINK: PUBCHEM CID:11204184 CH$LINK: INCHIKEY JVPASJUYZJKFHY-HWFHZMFDSA-N AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: FAB-EBEB diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000171.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000171.txt index 967ea9a1bf3..ae70ed7bc9f 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000171.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000171.txt @@ -13,7 +13,7 @@ CH$SMILES: O(C(CCCC(C)CCCC(C)CCCC(C)C)1C)c(c(C)2)c(c(C)c(O)c2C)CC1 CH$IUPAC: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 CH$LINK: CHEBI CHEBI:175628 CH$LINK: CHEMSPIDER 2032 -CH$LINK: PUBCHEM 2116 +CH$LINK: PUBCHEM CID:2116 CH$LINK: INCHIKEY GVJHHUAWPYXKBD-IEOSBIPESA-N CH$LINK: COMPTOX DTXSID0026339 AC$INSTRUMENT: JMS-HX/HX 110A, JEOL diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000172.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000172.txt index 95425e5f163..1e40436277d 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000172.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000172.txt @@ -13,7 +13,7 @@ CH$SMILES: C(CCCC(C2)(C)Oc(c(C2)1)c(cc(O)c(C)1)C)(C)CCCC(C)CCCC(C)C CH$IUPAC: InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 CH$LINK: CHEMSPIDER 8641 CH$LINK: KEGG C14152 -CH$LINK: PUBCHEM 8989 +CH$LINK: PUBCHEM CID:8989 CH$LINK: INCHIKEY WGVKWNUPNGFDFJ-DQCZWYHMSA-N CH$LINK: COMPTOX DTXSID30884931 AC$INSTRUMENT: JMS-HX/HX 110A, JEOL diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000173.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000173.txt index d5b04e92b75..c0c77fff151 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000173.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000173.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-1 CH$LINK: CHEBI CHEBI:298402 CH$LINK: CHEMSPIDER 14266 CH$LINK: KEGG D02332 -CH$LINK: PUBCHEM 14986 +CH$LINK: PUBCHEM CID:14986 CH$LINK: INCHIKEY QUEDXNHFTDJVIY-DQCZWYHMSA-N CH$LINK: COMPTOX DTXSID9049031 AC$INSTRUMENT: JMS-HX/HX 110A, JEOL diff --git a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000174.txt b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000174.txt index 80589c533b8..e2bfbd094ab 100644 --- a/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000174.txt +++ b/Kyoto_Univ/MSBNK-Kyoto_Univ-CA000174.txt @@ -13,7 +13,7 @@ CH$EXACT_MASS: 402.34978 CH$SMILES: C([C@@]2(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)Cc(c1O2)cc(O)cc1C CH$IUPAC: InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 CH$LINK: CHEMSPIDER 9948712 -CH$LINK: PUBCHEM 11774029 +CH$LINK: PUBCHEM CID:11774029 CH$LINK: INCHIKEY GZIFEOYASATJEH-VHFRWLAGSA-N CH$LINK: COMPTOX DTXSID1046263 AC$INSTRUMENT: JMS-HX/HX 110A, JEOL diff --git a/MSSJ/MSBNK-MSSJ-MSJ00699.txt b/MSSJ/MSBNK-MSSJ-MSJ00699.txt index af0bd495661..02c552f49a7 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ00699.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ00699.txt @@ -16,7 +16,7 @@ CH$SMILES: [13CH2]([13CH]([13C](=O)O)O)[13C](=O)O CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i1+1,2+1,3+1,4+1 CH$LINK: CHEMSPIDER 48060182 CH$LINK: INCHIKEY BJEPYKJPYRNKOW-JCDJMFQYSA-N -CH$LINK: PUBCHEM 71749880 +CH$LINK: PUBCHEM CID:71749880 AC$INSTRUMENT: GCMS-QP2010 Ultra (Shimadzu, Kyoto, Japan) AC$INSTRUMENT_TYPE: GC-EI-Q AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ00736.txt b/MSSJ/MSBNK-MSSJ-MSJ00736.txt index c6a028b1552..20169604821 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ00736.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ00736.txt @@ -16,7 +16,7 @@ CH$SMILES: [13CH2]([13CH]([13C](=O)O)O)[13C](=O)O CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i1+1,2+1,3+1,4+1 CH$LINK: CHEMSPIDER 48060182 CH$LINK: INCHIKEY BJEPYKJPYRNKOW-JCDJMFQYSA-N -CH$LINK: PUBCHEM 71749880 +CH$LINK: PUBCHEM CID:71749880 AC$INSTRUMENT: GCMS-TQ8040 (Shimadzu, Kyoto, Japan) AC$INSTRUMENT_TYPE: GC-EI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/MSSJ/MSBNK-MSSJ-MSJ00742.txt b/MSSJ/MSBNK-MSSJ-MSJ00742.txt index e281533a1c4..928a2ee22e9 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ00742.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ00742.txt @@ -16,7 +16,7 @@ CH$SMILES: [13CH2]([13CH]([13C](=O)O)O)[13C](=O)O CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i1+1,2+1,3+1,4+1 CH$LINK: CHEMSPIDER 48060182 CH$LINK: INCHIKEY BJEPYKJPYRNKOW-JCDJMFQYSA-N -CH$LINK: PUBCHEM 71749880 +CH$LINK: PUBCHEM CID:71749880 AC$INSTRUMENT: GCMS-TQ8040 (Shimadzu, Kyoto, Japan) AC$INSTRUMENT_TYPE: GC-EI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/NAIST/MSBNK-NAIST-KNA00009.txt b/NAIST/MSBNK-NAIST-KNA00009.txt index a8d1ea3b492..d8ad2e92f41 100644 --- a/NAIST/MSBNK-NAIST-KNA00009.txt +++ b/NAIST/MSBNK-NAIST-KNA00009.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:17115 CH$LINK: KEGG C00065 CH$LINK: KNAPSACK C00001393 CH$LINK: NIKKAJI J1.195I -CH$LINK: PUBCHEM 3365 +CH$LINK: PUBCHEM CID:5951 CH$LINK: INCHIKEY MTCFGRXMJLQNBG-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID60883230 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00010.txt b/NAIST/MSBNK-NAIST-KNA00010.txt index 09cbfb9cbcc..f59c9abe90b 100644 --- a/NAIST/MSBNK-NAIST-KNA00010.txt +++ b/NAIST/MSBNK-NAIST-KNA00010.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17115 CH$LINK: KEGG C00065 CH$LINK: KNAPSACK C00001393 CH$LINK: NIKKAJI J1.195I -CH$LINK: PUBCHEM 3365 +CH$LINK: PUBCHEM CID:5951 CH$LINK: INCHIKEY MTCFGRXMJLQNBG-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID60883230 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00011.txt b/NAIST/MSBNK-NAIST-KNA00011.txt index 0bf1a72e0fb..eb09365614a 100644 --- a/NAIST/MSBNK-NAIST-KNA00011.txt +++ b/NAIST/MSBNK-NAIST-KNA00011.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17115 CH$LINK: KEGG C00065 CH$LINK: KNAPSACK C00001393 CH$LINK: NIKKAJI J1.195I -CH$LINK: PUBCHEM 3365 +CH$LINK: PUBCHEM CID:5951 CH$LINK: INCHIKEY MTCFGRXMJLQNBG-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID60883230 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00013.txt b/NAIST/MSBNK-NAIST-KNA00013.txt index 095f5060b4c..1106dda6de8 100644 --- a/NAIST/MSBNK-NAIST-KNA00013.txt +++ b/NAIST/MSBNK-NAIST-KNA00013.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 300-84-5 CH$LINK: CHEBI CHEBI:16668 CH$LINK: KEGG C00519 CH$LINK: NIKKAJI J11.604A -CH$LINK: PUBCHEM 3802 +CH$LINK: PUBCHEM CID:107812 CH$LINK: INCHIKEY VVIUBCNYACGLLV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075380 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00014.txt b/NAIST/MSBNK-NAIST-KNA00014.txt index 6c774672ce0..4c90e30177b 100644 --- a/NAIST/MSBNK-NAIST-KNA00014.txt +++ b/NAIST/MSBNK-NAIST-KNA00014.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 300-84-5 CH$LINK: CHEBI CHEBI:16668 CH$LINK: KEGG C00519 CH$LINK: NIKKAJI J11.604A -CH$LINK: PUBCHEM 3802 +CH$LINK: PUBCHEM CID:107812 CH$LINK: INCHIKEY VVIUBCNYACGLLV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075380 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00016.txt b/NAIST/MSBNK-NAIST-KNA00016.txt index c986c89ce8d..02767bc56e5 100644 --- a/NAIST/MSBNK-NAIST-KNA00016.txt +++ b/NAIST/MSBNK-NAIST-KNA00016.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 300-84-5 CH$LINK: CHEBI CHEBI:16668 CH$LINK: KEGG C00519 CH$LINK: NIKKAJI J11.604A -CH$LINK: PUBCHEM 3802 +CH$LINK: PUBCHEM CID:107812 CH$LINK: INCHIKEY VVIUBCNYACGLLV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075380 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00017.txt b/NAIST/MSBNK-NAIST-KNA00017.txt index 0a28b43d141..0715959d44c 100644 --- a/NAIST/MSBNK-NAIST-KNA00017.txt +++ b/NAIST/MSBNK-NAIST-KNA00017.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16040 CH$LINK: KEGG C00380 CH$LINK: KNAPSACK C00001498 CH$LINK: NIKKAJI J9.343B -CH$LINK: PUBCHEM 3670 +CH$LINK: PUBCHEM CID:597 CH$LINK: INCHIKEY OPTASPLRGRRNAP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4044456 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00018.txt b/NAIST/MSBNK-NAIST-KNA00018.txt index 53b149daca5..73342019b72 100644 --- a/NAIST/MSBNK-NAIST-KNA00018.txt +++ b/NAIST/MSBNK-NAIST-KNA00018.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16040 CH$LINK: KEGG C00380 CH$LINK: KNAPSACK C00001498 CH$LINK: NIKKAJI J9.343B -CH$LINK: PUBCHEM 3670 +CH$LINK: PUBCHEM CID:597 CH$LINK: INCHIKEY OPTASPLRGRRNAP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4044456 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00019.txt b/NAIST/MSBNK-NAIST-KNA00019.txt index bd02c309958..a419e89f3b6 100644 --- a/NAIST/MSBNK-NAIST-KNA00019.txt +++ b/NAIST/MSBNK-NAIST-KNA00019.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16040 CH$LINK: KEGG C00380 CH$LINK: KNAPSACK C00001498 CH$LINK: NIKKAJI J9.343B -CH$LINK: PUBCHEM 3670 +CH$LINK: PUBCHEM CID:597 CH$LINK: INCHIKEY OPTASPLRGRRNAP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4044456 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00020.txt b/NAIST/MSBNK-NAIST-KNA00020.txt index 23020831157..feece4b49f0 100644 --- a/NAIST/MSBNK-NAIST-KNA00020.txt +++ b/NAIST/MSBNK-NAIST-KNA00020.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16040 CH$LINK: KEGG C00380 CH$LINK: KNAPSACK C00001498 CH$LINK: NIKKAJI J9.343B -CH$LINK: PUBCHEM 3670 +CH$LINK: PUBCHEM CID:597 CH$LINK: INCHIKEY OPTASPLRGRRNAP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4044456 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00021.txt b/NAIST/MSBNK-NAIST-KNA00021.txt index 3697c39a079..20fc05de3de 100644 --- a/NAIST/MSBNK-NAIST-KNA00021.txt +++ b/NAIST/MSBNK-NAIST-KNA00021.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17203 CH$LINK: KEGG C00148 CH$LINK: KNAPSACK C00001388 CH$LINK: NIKKAJI J9.117K -CH$LINK: PUBCHEM 3448 +CH$LINK: PUBCHEM CID:145742 CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5044021 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00022.txt b/NAIST/MSBNK-NAIST-KNA00022.txt index 60e0ed2dae0..96434d69e6b 100644 --- a/NAIST/MSBNK-NAIST-KNA00022.txt +++ b/NAIST/MSBNK-NAIST-KNA00022.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17203 CH$LINK: KEGG C00148 CH$LINK: KNAPSACK C00001388 CH$LINK: NIKKAJI J9.117K -CH$LINK: PUBCHEM 3448 +CH$LINK: PUBCHEM CID:145742 CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5044021 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00023.txt b/NAIST/MSBNK-NAIST-KNA00023.txt index 190dc3f3b7e..84afee35e67 100644 --- a/NAIST/MSBNK-NAIST-KNA00023.txt +++ b/NAIST/MSBNK-NAIST-KNA00023.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17203 CH$LINK: KEGG C00148 CH$LINK: KNAPSACK C00001388 CH$LINK: NIKKAJI J9.117K -CH$LINK: PUBCHEM 3448 +CH$LINK: PUBCHEM CID:145742 CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5044021 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00024.txt b/NAIST/MSBNK-NAIST-KNA00024.txt index 9dc6b13b90a..4321a333a29 100644 --- a/NAIST/MSBNK-NAIST-KNA00024.txt +++ b/NAIST/MSBNK-NAIST-KNA00024.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17203 CH$LINK: KEGG C00148 CH$LINK: KNAPSACK C00001388 CH$LINK: NIKKAJI J9.117K -CH$LINK: PUBCHEM 3448 +CH$LINK: PUBCHEM CID:145742 CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5044021 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00025.txt b/NAIST/MSBNK-NAIST-KNA00025.txt index 74116b9f731..73c56ec9ef3 100644 --- a/NAIST/MSBNK-NAIST-KNA00025.txt +++ b/NAIST/MSBNK-NAIST-KNA00025.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16414 CH$LINK: KEGG C00183 CH$LINK: KNAPSACK C00001398 CH$LINK: NIKKAJI J9.179K -CH$LINK: PUBCHEM 3483 +CH$LINK: PUBCHEM CID:6287 CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID40883233 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00026.txt b/NAIST/MSBNK-NAIST-KNA00026.txt index 724f7b0c031..4e5001ded34 100644 --- a/NAIST/MSBNK-NAIST-KNA00026.txt +++ b/NAIST/MSBNK-NAIST-KNA00026.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16414 CH$LINK: KEGG C00183 CH$LINK: KNAPSACK C00001398 CH$LINK: NIKKAJI J9.179K -CH$LINK: PUBCHEM 3483 +CH$LINK: PUBCHEM CID:6287 CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID40883233 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00027.txt b/NAIST/MSBNK-NAIST-KNA00027.txt index 814519d99f1..276ee8fe41a 100644 --- a/NAIST/MSBNK-NAIST-KNA00027.txt +++ b/NAIST/MSBNK-NAIST-KNA00027.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16414 CH$LINK: KEGG C00183 CH$LINK: KNAPSACK C00001398 CH$LINK: NIKKAJI J9.179K -CH$LINK: PUBCHEM 3483 +CH$LINK: PUBCHEM CID:6287 CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID40883233 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00028.txt b/NAIST/MSBNK-NAIST-KNA00028.txt index b72bda0888e..38ed0cfba7a 100644 --- a/NAIST/MSBNK-NAIST-KNA00028.txt +++ b/NAIST/MSBNK-NAIST-KNA00028.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16414 CH$LINK: KEGG C00183 CH$LINK: KNAPSACK C00001398 CH$LINK: NIKKAJI J9.179K -CH$LINK: PUBCHEM 3483 +CH$LINK: PUBCHEM CID:6287 CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID40883233 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00029.txt b/NAIST/MSBNK-NAIST-KNA00029.txt index d82d059e856..394e348eec7 100644 --- a/NAIST/MSBNK-NAIST-KNA00029.txt +++ b/NAIST/MSBNK-NAIST-KNA00029.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:16857 CH$LINK: KEGG C00188 CH$LINK: KNAPSACK C00001394 CH$LINK: NIKKAJI J21.883I -CH$LINK: PUBCHEM 3488 +CH$LINK: PUBCHEM CID:6288 CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00030.txt b/NAIST/MSBNK-NAIST-KNA00030.txt index 1fc873d51ac..c595cea1da2 100644 --- a/NAIST/MSBNK-NAIST-KNA00030.txt +++ b/NAIST/MSBNK-NAIST-KNA00030.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16857 CH$LINK: KEGG C00188 CH$LINK: KNAPSACK C00001394 CH$LINK: NIKKAJI J21.883I -CH$LINK: PUBCHEM 3488 +CH$LINK: PUBCHEM CID:6288 CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00033.txt b/NAIST/MSBNK-NAIST-KNA00033.txt index 5cc9d019005..f804c7ce72f 100644 --- a/NAIST/MSBNK-NAIST-KNA00033.txt +++ b/NAIST/MSBNK-NAIST-KNA00033.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 107-35-7 CH$LINK: CHEBI CHEBI:15891 CH$LINK: KEGG C00245 CH$LINK: NIKKAJI J5.056C -CH$LINK: PUBCHEM 3544 +CH$LINK: PUBCHEM CID:1123 CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021304 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00034.txt b/NAIST/MSBNK-NAIST-KNA00034.txt index c7c53023420..c5696118f0c 100644 --- a/NAIST/MSBNK-NAIST-KNA00034.txt +++ b/NAIST/MSBNK-NAIST-KNA00034.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 107-35-7 CH$LINK: CHEBI CHEBI:15891 CH$LINK: KEGG C00245 CH$LINK: NIKKAJI J5.056C -CH$LINK: PUBCHEM 3544 +CH$LINK: PUBCHEM CID:1123 CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021304 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00035.txt b/NAIST/MSBNK-NAIST-KNA00035.txt index 53ca126e2ed..ef9cf8ab129 100644 --- a/NAIST/MSBNK-NAIST-KNA00035.txt +++ b/NAIST/MSBNK-NAIST-KNA00035.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 107-35-7 CH$LINK: CHEBI CHEBI:15891 CH$LINK: KEGG C00245 CH$LINK: NIKKAJI J5.056C -CH$LINK: PUBCHEM 3544 +CH$LINK: PUBCHEM CID:1123 CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021304 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00036.txt b/NAIST/MSBNK-NAIST-KNA00036.txt index 9b83939cc5e..e90235cd350 100644 --- a/NAIST/MSBNK-NAIST-KNA00036.txt +++ b/NAIST/MSBNK-NAIST-KNA00036.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 107-35-7 CH$LINK: CHEBI CHEBI:15891 CH$LINK: KEGG C00245 CH$LINK: NIKKAJI J5.056C -CH$LINK: PUBCHEM 3544 +CH$LINK: PUBCHEM CID:1123 CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021304 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00037.txt b/NAIST/MSBNK-NAIST-KNA00037.txt index 7b0477fbf4f..bc0897e1a1f 100644 --- a/NAIST/MSBNK-NAIST-KNA00037.txt +++ b/NAIST/MSBNK-NAIST-KNA00037.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18240 CH$LINK: KEGG C01015 CH$LINK: KNAPSACK C00001370 CH$LINK: NIKKAJI J148.015D -CH$LINK: PUBCHEM 4260 +CH$LINK: PUBCHEM CID:440015 CH$LINK: INCHIKEY PMMYEEVYMWASQN-BKLSDQPFSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00040.txt b/NAIST/MSBNK-NAIST-KNA00040.txt index 4c9f0a30d3b..20993eca851 100644 --- a/NAIST/MSBNK-NAIST-KNA00040.txt +++ b/NAIST/MSBNK-NAIST-KNA00040.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18240 CH$LINK: KEGG C01015 CH$LINK: KNAPSACK C00001370 CH$LINK: NIKKAJI J148.015D -CH$LINK: PUBCHEM 4260 +CH$LINK: PUBCHEM CID:440015 CH$LINK: INCHIKEY PMMYEEVYMWASQN-BKLSDQPFSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00041.txt b/NAIST/MSBNK-NAIST-KNA00041.txt index 410f80e1c2e..f00a81ceb77 100644 --- a/NAIST/MSBNK-NAIST-KNA00041.txt +++ b/NAIST/MSBNK-NAIST-KNA00041.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17191 CH$LINK: KEGG C00407 CH$LINK: KNAPSACK C00001374 CH$LINK: NIKKAJI J2.818E -CH$LINK: PUBCHEM 3697 +CH$LINK: PUBCHEM CID:6306 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-WHFBIAKZSA-N CH$LINK: COMPTOX DTXSID1047441 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00042.txt b/NAIST/MSBNK-NAIST-KNA00042.txt index 3eb94353c73..a914d4d7d15 100644 --- a/NAIST/MSBNK-NAIST-KNA00042.txt +++ b/NAIST/MSBNK-NAIST-KNA00042.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17191 CH$LINK: KEGG C00407 CH$LINK: KNAPSACK C00001374 CH$LINK: NIKKAJI J2.818E -CH$LINK: PUBCHEM 3697 +CH$LINK: PUBCHEM CID:6306 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-WHFBIAKZSA-N CH$LINK: COMPTOX DTXSID1047441 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00043.txt b/NAIST/MSBNK-NAIST-KNA00043.txt index d9cef2030db..352d22e42db 100644 --- a/NAIST/MSBNK-NAIST-KNA00043.txt +++ b/NAIST/MSBNK-NAIST-KNA00043.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17191 CH$LINK: KEGG C00407 CH$LINK: KNAPSACK C00001374 CH$LINK: NIKKAJI J2.818E -CH$LINK: PUBCHEM 3697 +CH$LINK: PUBCHEM CID:6306 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-WHFBIAKZSA-N CH$LINK: COMPTOX DTXSID1047441 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00045.txt b/NAIST/MSBNK-NAIST-KNA00045.txt index 1ce208c9004..f1f0fafd669 100644 --- a/NAIST/MSBNK-NAIST-KNA00045.txt +++ b/NAIST/MSBNK-NAIST-KNA00045.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17196 CH$LINK: KEGG C00152 CH$LINK: KNAPSACK C00001341 CH$LINK: NIKKAJI J9.178B -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00046.txt b/NAIST/MSBNK-NAIST-KNA00046.txt index 74bd2c19825..a493aa8bcc1 100644 --- a/NAIST/MSBNK-NAIST-KNA00046.txt +++ b/NAIST/MSBNK-NAIST-KNA00046.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17196 CH$LINK: KEGG C00152 CH$LINK: KNAPSACK C00001341 CH$LINK: NIKKAJI J9.178B -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00048.txt b/NAIST/MSBNK-NAIST-KNA00048.txt index 519900bd781..a11ff6baa24 100644 --- a/NAIST/MSBNK-NAIST-KNA00048.txt +++ b/NAIST/MSBNK-NAIST-KNA00048.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17196 CH$LINK: KEGG C00152 CH$LINK: KNAPSACK C00001341 CH$LINK: NIKKAJI J9.178B -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00049.txt b/NAIST/MSBNK-NAIST-KNA00049.txt index b060300154d..3f120554b98 100644 --- a/NAIST/MSBNK-NAIST-KNA00049.txt +++ b/NAIST/MSBNK-NAIST-KNA00049.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17053 CH$LINK: KEGG C00049 CH$LINK: KNAPSACK C00001342 CH$LINK: NIKKAJI J9.169C -CH$LINK: PUBCHEM 3351 +CH$LINK: PUBCHEM CID:5960 CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID7022621 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00051.txt b/NAIST/MSBNK-NAIST-KNA00051.txt index 81486c7b97c..3e2399a8e78 100644 --- a/NAIST/MSBNK-NAIST-KNA00051.txt +++ b/NAIST/MSBNK-NAIST-KNA00051.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17053 CH$LINK: KEGG C00049 CH$LINK: KNAPSACK C00001342 CH$LINK: NIKKAJI J9.169C -CH$LINK: PUBCHEM 3351 +CH$LINK: PUBCHEM CID:5960 CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID7022621 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00052.txt b/NAIST/MSBNK-NAIST-KNA00052.txt index 385f5970e23..08939c13fb8 100644 --- a/NAIST/MSBNK-NAIST-KNA00052.txt +++ b/NAIST/MSBNK-NAIST-KNA00052.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17053 CH$LINK: KEGG C00049 CH$LINK: KNAPSACK C00001342 CH$LINK: NIKKAJI J9.169C -CH$LINK: PUBCHEM 3351 +CH$LINK: PUBCHEM CID:5960 CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID7022621 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00053.txt b/NAIST/MSBNK-NAIST-KNA00053.txt index 2dd32a7724b..acc64205bf9 100644 --- a/NAIST/MSBNK-NAIST-KNA00053.txt +++ b/NAIST/MSBNK-NAIST-KNA00053.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17588 CH$LINK: KEGG C00155 CH$LINK: KNAPSACK C00001365 CH$LINK: NIKKAJI J228C -CH$LINK: PUBCHEM 3455 +CH$LINK: PUBCHEM CID:91552 CH$LINK: INCHIKEY FFFHZYDWPBMWHY-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID3041039 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00056.txt b/NAIST/MSBNK-NAIST-KNA00056.txt index bbee7105559..d076e3b0570 100644 --- a/NAIST/MSBNK-NAIST-KNA00056.txt +++ b/NAIST/MSBNK-NAIST-KNA00056.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17588 CH$LINK: KEGG C00155 CH$LINK: KNAPSACK C00001365 CH$LINK: NIKKAJI J228C -CH$LINK: PUBCHEM 3455 +CH$LINK: PUBCHEM CID:91552 CH$LINK: INCHIKEY FFFHZYDWPBMWHY-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID3041039 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00057.txt b/NAIST/MSBNK-NAIST-KNA00057.txt index 58574506562..d237cfe639c 100644 --- a/NAIST/MSBNK-NAIST-KNA00057.txt +++ b/NAIST/MSBNK-NAIST-KNA00057.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30754 CH$LINK: KEGG C00108 CH$LINK: KNAPSACK C00007382 CH$LINK: NIKKAJI J2.912B -CH$LINK: PUBCHEM 3408 +CH$LINK: PUBCHEM CID:227 CH$LINK: INCHIKEY RWZYAGGXGHYGMB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8020094 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00058.txt b/NAIST/MSBNK-NAIST-KNA00058.txt index 5294a5cb541..fe960fd0803 100644 --- a/NAIST/MSBNK-NAIST-KNA00058.txt +++ b/NAIST/MSBNK-NAIST-KNA00058.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30754 CH$LINK: KEGG C00108 CH$LINK: KNAPSACK C00007382 CH$LINK: NIKKAJI J2.912B -CH$LINK: PUBCHEM 3408 +CH$LINK: PUBCHEM CID:227 CH$LINK: INCHIKEY RWZYAGGXGHYGMB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8020094 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00059.txt b/NAIST/MSBNK-NAIST-KNA00059.txt index 99e00321e8f..683c964e374 100644 --- a/NAIST/MSBNK-NAIST-KNA00059.txt +++ b/NAIST/MSBNK-NAIST-KNA00059.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30754 CH$LINK: KEGG C00108 CH$LINK: KNAPSACK C00007382 CH$LINK: NIKKAJI J2.912B -CH$LINK: PUBCHEM 3408 +CH$LINK: PUBCHEM CID:227 CH$LINK: INCHIKEY RWZYAGGXGHYGMB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8020094 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00060.txt b/NAIST/MSBNK-NAIST-KNA00060.txt index a36d508e747..92eb274f226 100644 --- a/NAIST/MSBNK-NAIST-KNA00060.txt +++ b/NAIST/MSBNK-NAIST-KNA00060.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30754 CH$LINK: KEGG C00108 CH$LINK: KNAPSACK C00007382 CH$LINK: NIKKAJI J2.912B -CH$LINK: PUBCHEM 3408 +CH$LINK: PUBCHEM CID:227 CH$LINK: INCHIKEY RWZYAGGXGHYGMB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8020094 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00062.txt b/NAIST/MSBNK-NAIST-KNA00062.txt index 6f59605ebb6..29e0964de4e 100644 --- a/NAIST/MSBNK-NAIST-KNA00062.txt +++ b/NAIST/MSBNK-NAIST-KNA00062.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16610 CH$LINK: KEGG C00315 CH$LINK: KNAPSACK C00001431 CH$LINK: NIKKAJI J10.054D -CH$LINK: PUBCHEM 3609 +CH$LINK: PUBCHEM CID:1102 CH$LINK: INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4036645 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00065.txt b/NAIST/MSBNK-NAIST-KNA00065.txt index df04574f520..1f6893369fc 100644 --- a/NAIST/MSBNK-NAIST-KNA00065.txt +++ b/NAIST/MSBNK-NAIST-KNA00065.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18050 CH$LINK: KEGG C00064 CH$LINK: KNAPSACK C00001359 CH$LINK: NIKKAJI J9.170G -CH$LINK: PUBCHEM 3364 +CH$LINK: PUBCHEM CID:5961 CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID1023100 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00066.txt b/NAIST/MSBNK-NAIST-KNA00066.txt index 361406fa28e..480b1b99886 100644 --- a/NAIST/MSBNK-NAIST-KNA00066.txt +++ b/NAIST/MSBNK-NAIST-KNA00066.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18050 CH$LINK: KEGG C00064 CH$LINK: KNAPSACK C00001359 CH$LINK: NIKKAJI J9.170G -CH$LINK: PUBCHEM 3364 +CH$LINK: PUBCHEM CID:5961 CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID1023100 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00067.txt b/NAIST/MSBNK-NAIST-KNA00067.txt index bd9f18abb35..4456f5f68a2 100644 --- a/NAIST/MSBNK-NAIST-KNA00067.txt +++ b/NAIST/MSBNK-NAIST-KNA00067.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18050 CH$LINK: KEGG C00064 CH$LINK: KNAPSACK C00001359 CH$LINK: NIKKAJI J9.170G -CH$LINK: PUBCHEM 3364 +CH$LINK: PUBCHEM CID:5961 CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID1023100 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00068.txt b/NAIST/MSBNK-NAIST-KNA00068.txt index 52d35611ce9..fc6fd095882 100644 --- a/NAIST/MSBNK-NAIST-KNA00068.txt +++ b/NAIST/MSBNK-NAIST-KNA00068.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18050 CH$LINK: KEGG C00064 CH$LINK: KNAPSACK C00001359 CH$LINK: NIKKAJI J9.170G -CH$LINK: PUBCHEM 3364 +CH$LINK: PUBCHEM CID:5961 CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID1023100 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00069.txt b/NAIST/MSBNK-NAIST-KNA00069.txt index b9e20d54971..1c06dffb297 100644 --- a/NAIST/MSBNK-NAIST-KNA00069.txt +++ b/NAIST/MSBNK-NAIST-KNA00069.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:18019 CH$LINK: KEGG C00047 CH$LINK: KNAPSACK C00001378 CH$LINK: NIKKAJI J9.176F -CH$LINK: PUBCHEM 3349 +CH$LINK: PUBCHEM CID:5962 CH$LINK: INCHIKEY KDXKERNSBIXSRK-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID6023232 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00070.txt b/NAIST/MSBNK-NAIST-KNA00070.txt index acd6d0b9027..2788d9728e9 100644 --- a/NAIST/MSBNK-NAIST-KNA00070.txt +++ b/NAIST/MSBNK-NAIST-KNA00070.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:18019 CH$LINK: KEGG C00047 CH$LINK: KNAPSACK C00001378 CH$LINK: NIKKAJI J9.176F -CH$LINK: PUBCHEM 3349 +CH$LINK: PUBCHEM CID:5962 CH$LINK: INCHIKEY KDXKERNSBIXSRK-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID6023232 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00071.txt b/NAIST/MSBNK-NAIST-KNA00071.txt index 4908dfdf610..5e99fcf5645 100644 --- a/NAIST/MSBNK-NAIST-KNA00071.txt +++ b/NAIST/MSBNK-NAIST-KNA00071.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:18019 CH$LINK: KEGG C00047 CH$LINK: KNAPSACK C00001378 CH$LINK: NIKKAJI J9.176F -CH$LINK: PUBCHEM 3349 +CH$LINK: PUBCHEM CID:5962 CH$LINK: INCHIKEY KDXKERNSBIXSRK-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID6023232 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00072.txt b/NAIST/MSBNK-NAIST-KNA00072.txt index cbd0a7fd7d9..2b524553fda 100644 --- a/NAIST/MSBNK-NAIST-KNA00072.txt +++ b/NAIST/MSBNK-NAIST-KNA00072.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:18019 CH$LINK: KEGG C00047 CH$LINK: KNAPSACK C00001378 CH$LINK: NIKKAJI J9.176F -CH$LINK: PUBCHEM 3349 +CH$LINK: PUBCHEM CID:5962 CH$LINK: INCHIKEY KDXKERNSBIXSRK-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID6023232 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00073.txt b/NAIST/MSBNK-NAIST-KNA00073.txt index 8426902b592..85b6742d6f5 100644 --- a/NAIST/MSBNK-NAIST-KNA00073.txt +++ b/NAIST/MSBNK-NAIST-KNA00073.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:16015 CH$LINK: KEGG C00025 CH$LINK: KNAPSACK C00001358 CH$LINK: NIKKAJI J9.171E -CH$LINK: PUBCHEM 3327 +CH$LINK: PUBCHEM CID:33032 CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5020659 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00074.txt b/NAIST/MSBNK-NAIST-KNA00074.txt index 6e3c40b5e8c..c4a3c33c6a4 100644 --- a/NAIST/MSBNK-NAIST-KNA00074.txt +++ b/NAIST/MSBNK-NAIST-KNA00074.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16015 CH$LINK: KEGG C00025 CH$LINK: KNAPSACK C00001358 CH$LINK: NIKKAJI J9.171E -CH$LINK: PUBCHEM 3327 +CH$LINK: PUBCHEM CID:33032 CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5020659 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00077.txt b/NAIST/MSBNK-NAIST-KNA00077.txt index a22e9f16d9e..d688d0ab039 100644 --- a/NAIST/MSBNK-NAIST-KNA00077.txt +++ b/NAIST/MSBNK-NAIST-KNA00077.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:16643 CH$LINK: KEGG C00073 CH$LINK: KNAPSACK C00001379 CH$LINK: NIKKAJI J9.174J -CH$LINK: PUBCHEM 3373 +CH$LINK: PUBCHEM CID:6137 CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5040548 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00078.txt b/NAIST/MSBNK-NAIST-KNA00078.txt index 3f3ea56549d..682caf762de 100644 --- a/NAIST/MSBNK-NAIST-KNA00078.txt +++ b/NAIST/MSBNK-NAIST-KNA00078.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16643 CH$LINK: KEGG C00073 CH$LINK: KNAPSACK C00001379 CH$LINK: NIKKAJI J9.174J -CH$LINK: PUBCHEM 3373 +CH$LINK: PUBCHEM CID:6137 CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5040548 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00079.txt b/NAIST/MSBNK-NAIST-KNA00079.txt index 4c8e8780561..7bb14acc39b 100644 --- a/NAIST/MSBNK-NAIST-KNA00079.txt +++ b/NAIST/MSBNK-NAIST-KNA00079.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16643 CH$LINK: KEGG C00073 CH$LINK: KNAPSACK C00001379 CH$LINK: NIKKAJI J9.174J -CH$LINK: PUBCHEM 3373 +CH$LINK: PUBCHEM CID:6137 CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5040548 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00080.txt b/NAIST/MSBNK-NAIST-KNA00080.txt index 116f99982a8..65c8b62f73d 100644 --- a/NAIST/MSBNK-NAIST-KNA00080.txt +++ b/NAIST/MSBNK-NAIST-KNA00080.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16643 CH$LINK: KEGG C00073 CH$LINK: KNAPSACK C00001379 CH$LINK: NIKKAJI J9.174J -CH$LINK: PUBCHEM 3373 +CH$LINK: PUBCHEM CID:6137 CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5040548 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00081.txt b/NAIST/MSBNK-NAIST-KNA00081.txt index 68ceb879bc4..a425c5d8aea 100644 --- a/NAIST/MSBNK-NAIST-KNA00081.txt +++ b/NAIST/MSBNK-NAIST-KNA00081.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15760 CH$LINK: KEGG C00483 CH$LINK: KNAPSACK C00001435 CH$LINK: NIKKAJI J4.123H -CH$LINK: PUBCHEM 3766 +CH$LINK: PUBCHEM CID:5610 CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2043874 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00082.txt b/NAIST/MSBNK-NAIST-KNA00082.txt index 6655792acc9..556043ca873 100644 --- a/NAIST/MSBNK-NAIST-KNA00082.txt +++ b/NAIST/MSBNK-NAIST-KNA00082.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15760 CH$LINK: KEGG C00483 CH$LINK: KNAPSACK C00001435 CH$LINK: NIKKAJI J4.123H -CH$LINK: PUBCHEM 3766 +CH$LINK: PUBCHEM CID:5610 CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2043874 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00083.txt b/NAIST/MSBNK-NAIST-KNA00083.txt index cfbb91332e9..a47428c44e7 100644 --- a/NAIST/MSBNK-NAIST-KNA00083.txt +++ b/NAIST/MSBNK-NAIST-KNA00083.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15760 CH$LINK: KEGG C00483 CH$LINK: KNAPSACK C00001435 CH$LINK: NIKKAJI J4.123H -CH$LINK: PUBCHEM 3766 +CH$LINK: PUBCHEM CID:5610 CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2043874 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00084.txt b/NAIST/MSBNK-NAIST-KNA00084.txt index 10109e60fe0..ac06c43233b 100644 --- a/NAIST/MSBNK-NAIST-KNA00084.txt +++ b/NAIST/MSBNK-NAIST-KNA00084.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15760 CH$LINK: KEGG C00483 CH$LINK: KNAPSACK C00001435 CH$LINK: NIKKAJI J4.123H -CH$LINK: PUBCHEM 3766 +CH$LINK: PUBCHEM CID:5610 CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2043874 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00085.txt b/NAIST/MSBNK-NAIST-KNA00085.txt index 904145f598f..f8a7a2dd761 100644 --- a/NAIST/MSBNK-NAIST-KNA00085.txt +++ b/NAIST/MSBNK-NAIST-KNA00085.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15971 CH$LINK: KEGG C00135 CH$LINK: KNAPSACK C00001363 CH$LINK: NIKKAJI J4.881J -CH$LINK: PUBCHEM 3435 +CH$LINK: PUBCHEM CID:6274 CH$LINK: INCHIKEY HNDVDQJCIGZPNO-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID9023126 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00093.txt b/NAIST/MSBNK-NAIST-KNA00093.txt index 7d5589027c0..a9978fb71a5 100644 --- a/NAIST/MSBNK-NAIST-KNA00093.txt +++ b/NAIST/MSBNK-NAIST-KNA00093.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:16467 CH$LINK: KEGG C00062 CH$LINK: KNAPSACK C00001340 CH$LINK: NIKKAJI J9.182K -CH$LINK: PUBCHEM 3362 +CH$LINK: PUBCHEM CID:6322 CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID6041056 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00095.txt b/NAIST/MSBNK-NAIST-KNA00095.txt index 5a4637ca666..5de428a0553 100644 --- a/NAIST/MSBNK-NAIST-KNA00095.txt +++ b/NAIST/MSBNK-NAIST-KNA00095.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16467 CH$LINK: KEGG C00062 CH$LINK: KNAPSACK C00001340 CH$LINK: NIKKAJI J9.182K -CH$LINK: PUBCHEM 3362 +CH$LINK: PUBCHEM CID:6322 CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID6041056 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00096.txt b/NAIST/MSBNK-NAIST-KNA00096.txt index dd978ed801d..9969d0aec2f 100644 --- a/NAIST/MSBNK-NAIST-KNA00096.txt +++ b/NAIST/MSBNK-NAIST-KNA00096.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16467 CH$LINK: KEGG C00062 CH$LINK: KNAPSACK C00001340 CH$LINK: NIKKAJI J9.182K -CH$LINK: PUBCHEM 3362 +CH$LINK: PUBCHEM CID:6322 CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID6041056 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00097.txt b/NAIST/MSBNK-NAIST-KNA00097.txt index f937c24dc75..f782dd2317f 100644 --- a/NAIST/MSBNK-NAIST-KNA00097.txt +++ b/NAIST/MSBNK-NAIST-KNA00097.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:16349 CH$LINK: KEGG C00327 CH$LINK: KNAPSACK C00001348 CH$LINK: NIKKAJI J5.711H -CH$LINK: PUBCHEM 3621 +CH$LINK: PUBCHEM CID:9750 CH$LINK: INCHIKEY RHGKLRLOHDJJDR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID80883373 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00099.txt b/NAIST/MSBNK-NAIST-KNA00099.txt index 53301360f59..c76da0cf23b 100644 --- a/NAIST/MSBNK-NAIST-KNA00099.txt +++ b/NAIST/MSBNK-NAIST-KNA00099.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16349 CH$LINK: KEGG C00327 CH$LINK: KNAPSACK C00001348 CH$LINK: NIKKAJI J5.711H -CH$LINK: PUBCHEM 3621 +CH$LINK: PUBCHEM CID:9750 CH$LINK: INCHIKEY RHGKLRLOHDJJDR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID80883373 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00100.txt b/NAIST/MSBNK-NAIST-KNA00100.txt index fcf1994143b..e035af1325e 100644 --- a/NAIST/MSBNK-NAIST-KNA00100.txt +++ b/NAIST/MSBNK-NAIST-KNA00100.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16349 CH$LINK: KEGG C00327 CH$LINK: KNAPSACK C00001348 CH$LINK: NIKKAJI J5.711H -CH$LINK: PUBCHEM 3621 +CH$LINK: PUBCHEM CID:9750 CH$LINK: INCHIKEY RHGKLRLOHDJJDR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID80883373 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00101.txt b/NAIST/MSBNK-NAIST-KNA00101.txt index e4e50d7ee01..0d78e2b6e03 100644 --- a/NAIST/MSBNK-NAIST-KNA00101.txt +++ b/NAIST/MSBNK-NAIST-KNA00101.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15746 CH$LINK: KEGG C00750 CH$LINK: KNAPSACK C00001432 CH$LINK: NIKKAJI J5.246I -CH$LINK: PUBCHEM 4012 +CH$LINK: PUBCHEM CID:1103 CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9058781 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00102.txt b/NAIST/MSBNK-NAIST-KNA00102.txt index b7f100b143a..af90b737cdd 100644 --- a/NAIST/MSBNK-NAIST-KNA00102.txt +++ b/NAIST/MSBNK-NAIST-KNA00102.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15746 CH$LINK: KEGG C00750 CH$LINK: KNAPSACK C00001432 CH$LINK: NIKKAJI J5.246I -CH$LINK: PUBCHEM 4012 +CH$LINK: PUBCHEM CID:1103 CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9058781 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00103.txt b/NAIST/MSBNK-NAIST-KNA00103.txt index 7d75fed5104..81176f7512d 100644 --- a/NAIST/MSBNK-NAIST-KNA00103.txt +++ b/NAIST/MSBNK-NAIST-KNA00103.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15746 CH$LINK: KEGG C00750 CH$LINK: KNAPSACK C00001432 CH$LINK: NIKKAJI J5.246I -CH$LINK: PUBCHEM 4012 +CH$LINK: PUBCHEM CID:1103 CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9058781 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00104.txt b/NAIST/MSBNK-NAIST-KNA00104.txt index b93641c7e5c..cf4abd693ed 100644 --- a/NAIST/MSBNK-NAIST-KNA00104.txt +++ b/NAIST/MSBNK-NAIST-KNA00104.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15746 CH$LINK: KEGG C00750 CH$LINK: KNAPSACK C00001432 CH$LINK: NIKKAJI J5.246I -CH$LINK: PUBCHEM 4012 +CH$LINK: PUBCHEM CID:1103 CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9058781 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00109.txt b/NAIST/MSBNK-NAIST-KNA00109.txt index aaf006b8ca8..107818fd925 100644 --- a/NAIST/MSBNK-NAIST-KNA00109.txt +++ b/NAIST/MSBNK-NAIST-KNA00109.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 305-84-0 CH$LINK: CHEBI CHEBI:15727 CH$LINK: KEGG C00386 CH$LINK: NIKKAJI J5.496H -CH$LINK: PUBCHEM 3676 +CH$LINK: PUBCHEM CID:439224 CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID80879594 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00110.txt b/NAIST/MSBNK-NAIST-KNA00110.txt index 012df1fdfe3..0ecc9b583dc 100644 --- a/NAIST/MSBNK-NAIST-KNA00110.txt +++ b/NAIST/MSBNK-NAIST-KNA00110.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 305-84-0 CH$LINK: CHEBI CHEBI:15727 CH$LINK: KEGG C00386 CH$LINK: NIKKAJI J5.496H -CH$LINK: PUBCHEM 3676 +CH$LINK: PUBCHEM CID:439224 CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID80879594 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00111.txt b/NAIST/MSBNK-NAIST-KNA00111.txt index 8a8f096c1b2..6653273753f 100644 --- a/NAIST/MSBNK-NAIST-KNA00111.txt +++ b/NAIST/MSBNK-NAIST-KNA00111.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 305-84-0 CH$LINK: CHEBI CHEBI:15727 CH$LINK: KEGG C00386 CH$LINK: NIKKAJI J5.496H -CH$LINK: PUBCHEM 3676 +CH$LINK: PUBCHEM CID:439224 CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID80879594 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00113.txt b/NAIST/MSBNK-NAIST-KNA00113.txt index cddd09512cd..a95497dbb74 100644 --- a/NAIST/MSBNK-NAIST-KNA00113.txt +++ b/NAIST/MSBNK-NAIST-KNA00113.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16704 CH$LINK: KEGG C00299 CH$LINK: KNAPSACK C00019674 CH$LINK: NIKKAJI J4.593D -CH$LINK: PUBCHEM 3593 +CH$LINK: PUBCHEM CID:6029 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00114.txt b/NAIST/MSBNK-NAIST-KNA00114.txt index aed79390a0c..fac806b2ad7 100644 --- a/NAIST/MSBNK-NAIST-KNA00114.txt +++ b/NAIST/MSBNK-NAIST-KNA00114.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16704 CH$LINK: KEGG C00299 CH$LINK: KNAPSACK C00019674 CH$LINK: NIKKAJI J4.593D -CH$LINK: PUBCHEM 3593 +CH$LINK: PUBCHEM CID:6029 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00115.txt b/NAIST/MSBNK-NAIST-KNA00115.txt index e27dcaae267..6fa1618b6f8 100644 --- a/NAIST/MSBNK-NAIST-KNA00115.txt +++ b/NAIST/MSBNK-NAIST-KNA00115.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16704 CH$LINK: KEGG C00299 CH$LINK: KNAPSACK C00019674 CH$LINK: NIKKAJI J4.593D -CH$LINK: PUBCHEM 3593 +CH$LINK: PUBCHEM CID:6029 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00116.txt b/NAIST/MSBNK-NAIST-KNA00116.txt index 6b0a325d52d..61fc8a1579f 100644 --- a/NAIST/MSBNK-NAIST-KNA00116.txt +++ b/NAIST/MSBNK-NAIST-KNA00116.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16704 CH$LINK: KEGG C00299 CH$LINK: KNAPSACK C00019674 CH$LINK: NIKKAJI J4.593D -CH$LINK: PUBCHEM 3593 +CH$LINK: PUBCHEM CID:6029 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00121.txt b/NAIST/MSBNK-NAIST-KNA00121.txt index 44a2a453342..e5e4f07ce58 100644 --- a/NAIST/MSBNK-NAIST-KNA00121.txt +++ b/NAIST/MSBNK-NAIST-KNA00121.txt @@ -20,7 +20,7 @@ CH$LINK: CHEBI CHEBI:16856 CH$LINK: KEGG C00051 CH$LINK: KNAPSACK C00001518 CH$LINK: NIKKAJI J10.686K -CH$LINK: PUBCHEM 3353 +CH$LINK: PUBCHEM CID:124886 CH$LINK: INCHIKEY RWSXRVCMGQZWBV-WDSKDSINSA-N CH$LINK: COMPTOX DTXSID6023101 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00122.txt b/NAIST/MSBNK-NAIST-KNA00122.txt index ea234442480..a211e87f439 100644 --- a/NAIST/MSBNK-NAIST-KNA00122.txt +++ b/NAIST/MSBNK-NAIST-KNA00122.txt @@ -20,7 +20,7 @@ CH$LINK: CHEBI CHEBI:16856 CH$LINK: KEGG C00051 CH$LINK: KNAPSACK C00001518 CH$LINK: NIKKAJI J10.686K -CH$LINK: PUBCHEM 3353 +CH$LINK: PUBCHEM CID:124886 CH$LINK: INCHIKEY RWSXRVCMGQZWBV-WDSKDSINSA-N CH$LINK: COMPTOX DTXSID6023101 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00123.txt b/NAIST/MSBNK-NAIST-KNA00123.txt index 2f9bb986d7d..25c0e2947b8 100644 --- a/NAIST/MSBNK-NAIST-KNA00123.txt +++ b/NAIST/MSBNK-NAIST-KNA00123.txt @@ -20,7 +20,7 @@ CH$LINK: CHEBI CHEBI:16856 CH$LINK: KEGG C00051 CH$LINK: KNAPSACK C00001518 CH$LINK: NIKKAJI J10.686K -CH$LINK: PUBCHEM 3353 +CH$LINK: PUBCHEM CID:124886 CH$LINK: INCHIKEY RWSXRVCMGQZWBV-WDSKDSINSA-N CH$LINK: COMPTOX DTXSID6023101 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00124.txt b/NAIST/MSBNK-NAIST-KNA00124.txt index 2809d407654..9565e6d36ef 100644 --- a/NAIST/MSBNK-NAIST-KNA00124.txt +++ b/NAIST/MSBNK-NAIST-KNA00124.txt @@ -20,7 +20,7 @@ CH$LINK: CHEBI CHEBI:16856 CH$LINK: KEGG C00051 CH$LINK: KNAPSACK C00001518 CH$LINK: NIKKAJI J10.686K -CH$LINK: PUBCHEM 3353 +CH$LINK: PUBCHEM CID:124886 CH$LINK: INCHIKEY RWSXRVCMGQZWBV-WDSKDSINSA-N CH$LINK: COMPTOX DTXSID6023101 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00126.txt b/NAIST/MSBNK-NAIST-KNA00126.txt index 942c40d5087..a7888014e73 100644 --- a/NAIST/MSBNK-NAIST-KNA00126.txt +++ b/NAIST/MSBNK-NAIST-KNA00126.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15603 CH$LINK: KEGG C00123 CH$LINK: KNAPSACK C00001377 CH$LINK: NIKKAJI J1.167C -CH$LINK: PUBCHEM 3423 +CH$LINK: PUBCHEM CID:6106 CH$LINK: INCHIKEY ROHFNLRQFUQHCH-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID9023203 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00129.txt b/NAIST/MSBNK-NAIST-KNA00129.txt index 533949abdcb..6edc4d8698f 100644 --- a/NAIST/MSBNK-NAIST-KNA00129.txt +++ b/NAIST/MSBNK-NAIST-KNA00129.txt @@ -18,7 +18,7 @@ CH$LINK: CAS 1115-65-7 CH$LINK: CHEBI CHEBI:16345 CH$LINK: KEGG C00606 CH$LINK: NIKKAJI J36.785K -CH$LINK: PUBCHEM 3881 +CH$LINK: PUBCHEM CID:1549098 CH$LINK: INCHIKEY ADVPTQAUNPRNPO-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID20862546 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00130.txt b/NAIST/MSBNK-NAIST-KNA00130.txt index 0f183c34c4a..8de9f4e90a3 100644 --- a/NAIST/MSBNK-NAIST-KNA00130.txt +++ b/NAIST/MSBNK-NAIST-KNA00130.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 1115-65-7 CH$LINK: CHEBI CHEBI:16345 CH$LINK: KEGG C00606 CH$LINK: NIKKAJI J36.785K -CH$LINK: PUBCHEM 3881 +CH$LINK: PUBCHEM CID:1549098 CH$LINK: INCHIKEY ADVPTQAUNPRNPO-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID20862546 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00134.txt b/NAIST/MSBNK-NAIST-KNA00134.txt index 2809a3f7942..3e011462e1d 100644 --- a/NAIST/MSBNK-NAIST-KNA00134.txt +++ b/NAIST/MSBNK-NAIST-KNA00134.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18021 CH$LINK: KEGG C00074 CH$LINK: KNAPSACK C00000798 CH$LINK: NIKKAJI J9.706C -CH$LINK: PUBCHEM 3374 +CH$LINK: PUBCHEM CID:1005 CH$LINK: INCHIKEY DTBNBXWJWCWCIK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80861797 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00141.txt b/NAIST/MSBNK-NAIST-KNA00141.txt index 4a995eb44a2..50f06bc3040 100644 --- a/NAIST/MSBNK-NAIST-KNA00141.txt +++ b/NAIST/MSBNK-NAIST-KNA00141.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15699 CH$LINK: KEGG C00263 CH$LINK: KNAPSACK C00001366 CH$LINK: NIKKAJI J9.199E -CH$LINK: PUBCHEM 3561 +CH$LINK: PUBCHEM CID:12647 CH$LINK: INCHIKEY UKAUYVFTDYCKQA-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5075159 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00142.txt b/NAIST/MSBNK-NAIST-KNA00142.txt index 9bf60a5b46c..608a5feb7ab 100644 --- a/NAIST/MSBNK-NAIST-KNA00142.txt +++ b/NAIST/MSBNK-NAIST-KNA00142.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15699 CH$LINK: KEGG C00263 CH$LINK: KNAPSACK C00001366 CH$LINK: NIKKAJI J9.199E -CH$LINK: PUBCHEM 3561 +CH$LINK: PUBCHEM CID:12647 CH$LINK: INCHIKEY UKAUYVFTDYCKQA-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5075159 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00143.txt b/NAIST/MSBNK-NAIST-KNA00143.txt index 0bb1f4b3e33..ab8754b8a0d 100644 --- a/NAIST/MSBNK-NAIST-KNA00143.txt +++ b/NAIST/MSBNK-NAIST-KNA00143.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15699 CH$LINK: KEGG C00263 CH$LINK: KNAPSACK C00001366 CH$LINK: NIKKAJI J9.199E -CH$LINK: PUBCHEM 3561 +CH$LINK: PUBCHEM CID:12647 CH$LINK: INCHIKEY UKAUYVFTDYCKQA-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5075159 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00145.txt b/NAIST/MSBNK-NAIST-KNA00145.txt index 598a233aa07..303b624a79d 100644 --- a/NAIST/MSBNK-NAIST-KNA00145.txt +++ b/NAIST/MSBNK-NAIST-KNA00145.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17561 CH$LINK: KEGG C00097 CH$LINK: KNAPSACK C00001351 CH$LINK: NIKKAJI J9.167G -CH$LINK: PUBCHEM 3397 +CH$LINK: PUBCHEM CID:5862 CH$LINK: INCHIKEY XUJNEKJLAYXESH-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID8022876 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00146.txt b/NAIST/MSBNK-NAIST-KNA00146.txt index 465f49d2054..68751a3d8c0 100644 --- a/NAIST/MSBNK-NAIST-KNA00146.txt +++ b/NAIST/MSBNK-NAIST-KNA00146.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17561 CH$LINK: KEGG C00097 CH$LINK: KNAPSACK C00001351 CH$LINK: NIKKAJI J9.167G -CH$LINK: PUBCHEM 3397 +CH$LINK: PUBCHEM CID:5862 CH$LINK: INCHIKEY XUJNEKJLAYXESH-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID8022876 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00149.txt b/NAIST/MSBNK-NAIST-KNA00149.txt index 58755bf4f44..4629891562e 100644 --- a/NAIST/MSBNK-NAIST-KNA00149.txt +++ b/NAIST/MSBNK-NAIST-KNA00149.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 57-00-1 CH$LINK: CHEBI CHEBI:16919 CH$LINK: KEGG C00300 CH$LINK: NIKKAJI J9.321A -CH$LINK: PUBCHEM 3594 +CH$LINK: PUBCHEM CID:586 CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1040451 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00151.txt b/NAIST/MSBNK-NAIST-KNA00151.txt index 52602943633..3ba0f195041 100644 --- a/NAIST/MSBNK-NAIST-KNA00151.txt +++ b/NAIST/MSBNK-NAIST-KNA00151.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 57-00-1 CH$LINK: CHEBI CHEBI:16919 CH$LINK: KEGG C00300 CH$LINK: NIKKAJI J9.321A -CH$LINK: PUBCHEM 3594 +CH$LINK: PUBCHEM CID:586 CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1040451 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00152.txt b/NAIST/MSBNK-NAIST-KNA00152.txt index 3782cd22636..cc02ae31c67 100644 --- a/NAIST/MSBNK-NAIST-KNA00152.txt +++ b/NAIST/MSBNK-NAIST-KNA00152.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 57-00-1 CH$LINK: CHEBI CHEBI:16919 CH$LINK: KEGG C00300 CH$LINK: NIKKAJI J9.321A -CH$LINK: PUBCHEM 3594 +CH$LINK: PUBCHEM CID:586 CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1040451 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00153.txt b/NAIST/MSBNK-NAIST-KNA00153.txt index f9697e4e5ed..8de52b03bc4 100644 --- a/NAIST/MSBNK-NAIST-KNA00153.txt +++ b/NAIST/MSBNK-NAIST-KNA00153.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15729 CH$LINK: KEGG C00077 CH$LINK: KNAPSACK C00001384 CH$LINK: NIKKAJI J9.177D -CH$LINK: PUBCHEM 3377 +CH$LINK: PUBCHEM CID:6262 CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID00883219 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00154.txt b/NAIST/MSBNK-NAIST-KNA00154.txt index 82761ebdc52..01d72f1f54b 100644 --- a/NAIST/MSBNK-NAIST-KNA00154.txt +++ b/NAIST/MSBNK-NAIST-KNA00154.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15729 CH$LINK: KEGG C00077 CH$LINK: KNAPSACK C00001384 CH$LINK: NIKKAJI J9.177D -CH$LINK: PUBCHEM 3377 +CH$LINK: PUBCHEM CID:6262 CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID00883219 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00155.txt b/NAIST/MSBNK-NAIST-KNA00155.txt index b84f22911c4..36eb73501d8 100644 --- a/NAIST/MSBNK-NAIST-KNA00155.txt +++ b/NAIST/MSBNK-NAIST-KNA00155.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15729 CH$LINK: KEGG C00077 CH$LINK: KNAPSACK C00001384 CH$LINK: NIKKAJI J9.177D -CH$LINK: PUBCHEM 3377 +CH$LINK: PUBCHEM CID:6262 CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID00883219 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00156.txt b/NAIST/MSBNK-NAIST-KNA00156.txt index cf4cb7973ad..e828449504c 100644 --- a/NAIST/MSBNK-NAIST-KNA00156.txt +++ b/NAIST/MSBNK-NAIST-KNA00156.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15729 CH$LINK: KEGG C00077 CH$LINK: KNAPSACK C00001384 CH$LINK: NIKKAJI J9.177D -CH$LINK: PUBCHEM 3377 +CH$LINK: PUBCHEM CID:6262 CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID00883219 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00157.txt b/NAIST/MSBNK-NAIST-KNA00157.txt index 90be065f3c2..72b8bd867eb 100644 --- a/NAIST/MSBNK-NAIST-KNA00157.txt +++ b/NAIST/MSBNK-NAIST-KNA00157.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16708 CH$LINK: KEGG C00147 CH$LINK: KNAPSACK C00001490 CH$LINK: NIKKAJI J5.257D -CH$LINK: PUBCHEM 3447 +CH$LINK: PUBCHEM CID:190 CH$LINK: INCHIKEY GFFGJBXGBJISGV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022557 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00165.txt b/NAIST/MSBNK-NAIST-KNA00165.txt index 90c64354c60..007458ca72a 100644 --- a/NAIST/MSBNK-NAIST-KNA00165.txt +++ b/NAIST/MSBNK-NAIST-KNA00165.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16235 CH$LINK: KEGG C00242 CH$LINK: KNAPSACK C00001501 CH$LINK: NIKKAJI J9.344K -CH$LINK: PUBCHEM 3541 +CH$LINK: PUBCHEM CID:135398634 CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9052476 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00166.txt b/NAIST/MSBNK-NAIST-KNA00166.txt index f8a23e14968..9347975a916 100644 --- a/NAIST/MSBNK-NAIST-KNA00166.txt +++ b/NAIST/MSBNK-NAIST-KNA00166.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16235 CH$LINK: KEGG C00242 CH$LINK: KNAPSACK C00001501 CH$LINK: NIKKAJI J9.344K -CH$LINK: PUBCHEM 3541 +CH$LINK: PUBCHEM CID:135398634 CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9052476 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00167.txt b/NAIST/MSBNK-NAIST-KNA00167.txt index 52f80faaa43..8be258a3110 100644 --- a/NAIST/MSBNK-NAIST-KNA00167.txt +++ b/NAIST/MSBNK-NAIST-KNA00167.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16235 CH$LINK: KEGG C00242 CH$LINK: KNAPSACK C00001501 CH$LINK: NIKKAJI J9.344K -CH$LINK: PUBCHEM 3541 +CH$LINK: PUBCHEM CID:135398634 CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9052476 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00169.txt b/NAIST/MSBNK-NAIST-KNA00169.txt index b44319d7b12..074546a9709 100644 --- a/NAIST/MSBNK-NAIST-KNA00169.txt +++ b/NAIST/MSBNK-NAIST-KNA00169.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: KEGG C00082 CH$LINK: KNAPSACK C00001397 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00170.txt b/NAIST/MSBNK-NAIST-KNA00170.txt index fa7991f677a..af78349675a 100644 --- a/NAIST/MSBNK-NAIST-KNA00170.txt +++ b/NAIST/MSBNK-NAIST-KNA00170.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: KEGG C00082 CH$LINK: KNAPSACK C00001397 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00171.txt b/NAIST/MSBNK-NAIST-KNA00171.txt index 512d5b76904..9f483cd6b12 100644 --- a/NAIST/MSBNK-NAIST-KNA00171.txt +++ b/NAIST/MSBNK-NAIST-KNA00171.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: KEGG C00082 CH$LINK: KNAPSACK C00001397 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00172.txt b/NAIST/MSBNK-NAIST-KNA00172.txt index b96a9a8c1f7..ec014f37737 100644 --- a/NAIST/MSBNK-NAIST-KNA00172.txt +++ b/NAIST/MSBNK-NAIST-KNA00172.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: KEGG C00082 CH$LINK: KNAPSACK C00001397 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00173.txt b/NAIST/MSBNK-NAIST-KNA00173.txt index 425dd70370b..3defba1adc9 100644 --- a/NAIST/MSBNK-NAIST-KNA00173.txt +++ b/NAIST/MSBNK-NAIST-KNA00173.txt @@ -21,7 +21,7 @@ CH$LINK: CHEBI CHEBI:15765 CH$LINK: KEGG C00355 CH$LINK: KNAPSACK C00001357 CH$LINK: NIKKAJI J9.225H -CH$LINK: PUBCHEM 3648 +CH$LINK: PUBCHEM CID:6047 CH$LINK: INCHIKEY WTDRDQBEARUVNC-LURJTMIESA-N CH$LINK: COMPTOX DTXSID9023209 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00175.txt b/NAIST/MSBNK-NAIST-KNA00175.txt index bb9ad487be6..44d999b1b8c 100644 --- a/NAIST/MSBNK-NAIST-KNA00175.txt +++ b/NAIST/MSBNK-NAIST-KNA00175.txt @@ -20,7 +20,7 @@ CH$LINK: CHEBI CHEBI:15765 CH$LINK: KEGG C00355 CH$LINK: KNAPSACK C00001357 CH$LINK: NIKKAJI J9.225H -CH$LINK: PUBCHEM 3648 +CH$LINK: PUBCHEM CID:6047 CH$LINK: INCHIKEY WTDRDQBEARUVNC-LURJTMIESA-N CH$LINK: COMPTOX DTXSID9023209 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00177.txt b/NAIST/MSBNK-NAIST-KNA00177.txt index e7acfcf50ab..cc86fbc77ab 100644 --- a/NAIST/MSBNK-NAIST-KNA00177.txt +++ b/NAIST/MSBNK-NAIST-KNA00177.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17596 CH$LINK: KEGG C00294 CH$LINK: KNAPSACK C00019692 CH$LINK: NIKKAJI J1.388I -CH$LINK: PUBCHEM 3588 +CH$LINK: PUBCHEM CID:135398641 CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID2045993 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00179.txt b/NAIST/MSBNK-NAIST-KNA00179.txt index 6799e6540a4..a5cd3e3d7c7 100644 --- a/NAIST/MSBNK-NAIST-KNA00179.txt +++ b/NAIST/MSBNK-NAIST-KNA00179.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:17596 CH$LINK: KEGG C00294 CH$LINK: KNAPSACK C00019692 CH$LINK: NIKKAJI J1.388I -CH$LINK: PUBCHEM 3588 +CH$LINK: PUBCHEM CID:135398641 CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID2045993 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00181.txt b/NAIST/MSBNK-NAIST-KNA00181.txt index f4731c6fc4a..298d0585455 100644 --- a/NAIST/MSBNK-NAIST-KNA00181.txt +++ b/NAIST/MSBNK-NAIST-KNA00181.txt @@ -18,7 +18,7 @@ CH$LINK: CAS 27025-41-8 CH$LINK: CHEBI CHEBI:17858 CH$LINK: KEGG C00127 CH$LINK: NIKKAJI J415.688I -CH$LINK: PUBCHEM 3427 +CH$LINK: PUBCHEM CID:65359 CH$LINK: INCHIKEY YPZRWBKMTBYPTK-BJDJZHNGSA-N CH$LINK: COMPTOX DTXSID5048972 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00182.txt b/NAIST/MSBNK-NAIST-KNA00182.txt index 16e62933ff2..04ae096d43a 100644 --- a/NAIST/MSBNK-NAIST-KNA00182.txt +++ b/NAIST/MSBNK-NAIST-KNA00182.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 27025-41-8 CH$LINK: CHEBI CHEBI:17858 CH$LINK: KEGG C00127 CH$LINK: NIKKAJI J415.688I -CH$LINK: PUBCHEM 3427 +CH$LINK: PUBCHEM CID:65359 CH$LINK: INCHIKEY YPZRWBKMTBYPTK-BJDJZHNGSA-N CH$LINK: COMPTOX DTXSID5048972 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00184.txt b/NAIST/MSBNK-NAIST-KNA00184.txt index 9a3f86c0d90..fdd9ddf7f8f 100644 --- a/NAIST/MSBNK-NAIST-KNA00184.txt +++ b/NAIST/MSBNK-NAIST-KNA00184.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 27025-41-8 CH$LINK: CHEBI CHEBI:17858 CH$LINK: KEGG C00127 CH$LINK: NIKKAJI J415.688I -CH$LINK: PUBCHEM 3427 +CH$LINK: PUBCHEM CID:65359 CH$LINK: INCHIKEY YPZRWBKMTBYPTK-BJDJZHNGSA-N CH$LINK: COMPTOX DTXSID5048972 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00185.txt b/NAIST/MSBNK-NAIST-KNA00185.txt index cf3806d67f9..50ce6c16752 100644 --- a/NAIST/MSBNK-NAIST-KNA00185.txt +++ b/NAIST/MSBNK-NAIST-KNA00185.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15414 CH$LINK: KEGG C00019 CH$LINK: KNAPSACK C00007347 CH$LINK: NIKKAJI J23.293I -CH$LINK: PUBCHEM 3321 +CH$LINK: PUBCHEM CID:34755 CH$LINK: INCHIKEY MEFKEPWMEQBLKI-AIRLBKTGSA-N CH$LINK: COMPTOX DTXSID6032019 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00186.txt b/NAIST/MSBNK-NAIST-KNA00186.txt index 21796221fd4..41562d8f85a 100644 --- a/NAIST/MSBNK-NAIST-KNA00186.txt +++ b/NAIST/MSBNK-NAIST-KNA00186.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15414 CH$LINK: KEGG C00019 CH$LINK: KNAPSACK C00007347 CH$LINK: NIKKAJI J23.293I -CH$LINK: PUBCHEM 3321 +CH$LINK: PUBCHEM CID:34755 CH$LINK: INCHIKEY MEFKEPWMEQBLKI-AIRLBKTGSA-N CH$LINK: COMPTOX DTXSID6032019 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00187.txt b/NAIST/MSBNK-NAIST-KNA00187.txt index f8bdcc8698c..74449d7b083 100644 --- a/NAIST/MSBNK-NAIST-KNA00187.txt +++ b/NAIST/MSBNK-NAIST-KNA00187.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15414 CH$LINK: KEGG C00019 CH$LINK: KNAPSACK C00007347 CH$LINK: NIKKAJI J23.293I -CH$LINK: PUBCHEM 3321 +CH$LINK: PUBCHEM CID:34755 CH$LINK: INCHIKEY MEFKEPWMEQBLKI-AIRLBKTGSA-N CH$LINK: COMPTOX DTXSID6032019 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00188.txt b/NAIST/MSBNK-NAIST-KNA00188.txt index 366fba78fa6..336c604e3e0 100644 --- a/NAIST/MSBNK-NAIST-KNA00188.txt +++ b/NAIST/MSBNK-NAIST-KNA00188.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15414 CH$LINK: KEGG C00019 CH$LINK: KNAPSACK C00007347 CH$LINK: NIKKAJI J23.293I -CH$LINK: PUBCHEM 3321 +CH$LINK: PUBCHEM CID:34755 CH$LINK: INCHIKEY MEFKEPWMEQBLKI-AIRLBKTGSA-N CH$LINK: COMPTOX DTXSID6032019 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00193.txt b/NAIST/MSBNK-NAIST-KNA00193.txt index fbd8eb2bd80..90393fbfb0b 100644 --- a/NAIST/MSBNK-NAIST-KNA00193.txt +++ b/NAIST/MSBNK-NAIST-KNA00193.txt @@ -19,7 +19,7 @@ CH$LINK: CHEBI CHEBI:17489 CH$LINK: KEGG C00575 CH$LINK: KNAPSACK C00001497 CH$LINK: NIKKAJI J4.811I -CH$LINK: PUBCHEM 3854 +CH$LINK: PUBCHEM CID:6076 CH$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID8040436 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00194.txt b/NAIST/MSBNK-NAIST-KNA00194.txt index f32f3a7b673..7abab73e39f 100644 --- a/NAIST/MSBNK-NAIST-KNA00194.txt +++ b/NAIST/MSBNK-NAIST-KNA00194.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:17489 CH$LINK: KEGG C00575 CH$LINK: KNAPSACK C00001497 CH$LINK: NIKKAJI J4.811I -CH$LINK: PUBCHEM 3854 +CH$LINK: PUBCHEM CID:6076 CH$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID8040436 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00195.txt b/NAIST/MSBNK-NAIST-KNA00195.txt index 5ce6d273eb6..3a5b957e752 100644 --- a/NAIST/MSBNK-NAIST-KNA00195.txt +++ b/NAIST/MSBNK-NAIST-KNA00195.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:17489 CH$LINK: KEGG C00575 CH$LINK: KNAPSACK C00001497 CH$LINK: NIKKAJI J4.811I -CH$LINK: PUBCHEM 3854 +CH$LINK: PUBCHEM CID:6076 CH$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID8040436 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00196.txt b/NAIST/MSBNK-NAIST-KNA00196.txt index 387a729046e..177b7539c64 100644 --- a/NAIST/MSBNK-NAIST-KNA00196.txt +++ b/NAIST/MSBNK-NAIST-KNA00196.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:17489 CH$LINK: KEGG C00575 CH$LINK: KNAPSACK C00001497 CH$LINK: NIKKAJI J4.811I -CH$LINK: PUBCHEM 3854 +CH$LINK: PUBCHEM CID:6076 CH$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID8040436 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00197.txt b/NAIST/MSBNK-NAIST-KNA00197.txt index 79540baa8e5..5484185c78c 100644 --- a/NAIST/MSBNK-NAIST-KNA00197.txt +++ b/NAIST/MSBNK-NAIST-KNA00197.txt @@ -22,7 +22,7 @@ CH$LINK: CHEBI CHEBI:16027 CH$LINK: KEGG C00020 CH$LINK: KNAPSACK C00019347 CH$LINK: NIKKAJI J4.814C -CH$LINK: PUBCHEM 3322 +CH$LINK: PUBCHEM CID:6083 CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID5022560 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00199.txt b/NAIST/MSBNK-NAIST-KNA00199.txt index 241f0117f02..360c2ae2c09 100644 --- a/NAIST/MSBNK-NAIST-KNA00199.txt +++ b/NAIST/MSBNK-NAIST-KNA00199.txt @@ -21,7 +21,7 @@ CH$LINK: CHEBI CHEBI:16027 CH$LINK: KEGG C00020 CH$LINK: KNAPSACK C00019347 CH$LINK: NIKKAJI J4.814C -CH$LINK: PUBCHEM 3322 +CH$LINK: PUBCHEM CID:6083 CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID5022560 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00205.txt b/NAIST/MSBNK-NAIST-KNA00205.txt index 2d4f81bdf76..d9620ec8ff2 100644 --- a/NAIST/MSBNK-NAIST-KNA00205.txt +++ b/NAIST/MSBNK-NAIST-KNA00205.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15351 CH$LINK: KEGG C00024 CH$LINK: KNAPSACK C00007259 CH$LINK: NIKKAJI J192.549K -CH$LINK: PUBCHEM 3326 +CH$LINK: PUBCHEM CID:444493 CH$LINK: INCHIKEY ZSLZBFCDCINBPY-ZSJPKINUSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00207.txt b/NAIST/MSBNK-NAIST-KNA00207.txt index 153639c7898..6299039a638 100644 --- a/NAIST/MSBNK-NAIST-KNA00207.txt +++ b/NAIST/MSBNK-NAIST-KNA00207.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15351 CH$LINK: KEGG C00024 CH$LINK: KNAPSACK C00007259 CH$LINK: NIKKAJI J192.549K -CH$LINK: PUBCHEM 3326 +CH$LINK: PUBCHEM CID:444493 CH$LINK: INCHIKEY ZSLZBFCDCINBPY-ZSJPKINUSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00208.txt b/NAIST/MSBNK-NAIST-KNA00208.txt index 7d29886a142..fe807b66c84 100644 --- a/NAIST/MSBNK-NAIST-KNA00208.txt +++ b/NAIST/MSBNK-NAIST-KNA00208.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15351 CH$LINK: KEGG C00024 CH$LINK: KNAPSACK C00007259 CH$LINK: NIKKAJI J192.549K -CH$LINK: PUBCHEM 3326 +CH$LINK: PUBCHEM CID:444493 CH$LINK: INCHIKEY ZSLZBFCDCINBPY-ZSJPKINUSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00213.txt b/NAIST/MSBNK-NAIST-KNA00213.txt index 90d23e6efd0..79fcdfe6166 100644 --- a/NAIST/MSBNK-NAIST-KNA00213.txt +++ b/NAIST/MSBNK-NAIST-KNA00213.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 63-38-7 CH$LINK: CHEBI CHEBI:17239 CH$LINK: KEGG C00112 CH$LINK: NIKKAJI J150.290E -CH$LINK: PUBCHEM 3412 +CH$LINK: PUBCHEM CID:6132 CH$LINK: INCHIKEY ZWIADYZPOWUWEW-XVFCMESISA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00216.txt b/NAIST/MSBNK-NAIST-KNA00216.txt index 2705c53c4a3..cfde055be88 100644 --- a/NAIST/MSBNK-NAIST-KNA00216.txt +++ b/NAIST/MSBNK-NAIST-KNA00216.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 63-38-7 CH$LINK: CHEBI CHEBI:17239 CH$LINK: KEGG C00112 CH$LINK: NIKKAJI J150.290E -CH$LINK: PUBCHEM 3412 +CH$LINK: PUBCHEM CID:6132 CH$LINK: INCHIKEY ZWIADYZPOWUWEW-XVFCMESISA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00221.txt b/NAIST/MSBNK-NAIST-KNA00221.txt index c35abbaad75..68881062951 100644 --- a/NAIST/MSBNK-NAIST-KNA00221.txt +++ b/NAIST/MSBNK-NAIST-KNA00221.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16238 CH$LINK: KEGG C00016 CH$LINK: KNAPSACK C00001500 CH$LINK: NIKKAJI J39.053D -CH$LINK: PUBCHEM 3318 +CH$LINK: PUBCHEM CID:643975 CH$LINK: INCHIKEY VWWQXMAJTJZDQX-UYBVJOGSSA-N CH$LINK: COMPTOX DTXSID4048307 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00222.txt b/NAIST/MSBNK-NAIST-KNA00222.txt index aba3264b09d..e6b746f682c 100644 --- a/NAIST/MSBNK-NAIST-KNA00222.txt +++ b/NAIST/MSBNK-NAIST-KNA00222.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16238 CH$LINK: KEGG C00016 CH$LINK: KNAPSACK C00001500 CH$LINK: NIKKAJI J39.053D -CH$LINK: PUBCHEM 3318 +CH$LINK: PUBCHEM CID:643975 CH$LINK: INCHIKEY VWWQXMAJTJZDQX-UYBVJOGSSA-N CH$LINK: COMPTOX DTXSID4048307 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00223.txt b/NAIST/MSBNK-NAIST-KNA00223.txt index 25c3be65ef1..72bbe582780 100644 --- a/NAIST/MSBNK-NAIST-KNA00223.txt +++ b/NAIST/MSBNK-NAIST-KNA00223.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16238 CH$LINK: KEGG C00016 CH$LINK: KNAPSACK C00001500 CH$LINK: NIKKAJI J39.053D -CH$LINK: PUBCHEM 3318 +CH$LINK: PUBCHEM CID:643975 CH$LINK: INCHIKEY VWWQXMAJTJZDQX-UYBVJOGSSA-N CH$LINK: COMPTOX DTXSID4048307 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00224.txt b/NAIST/MSBNK-NAIST-KNA00224.txt index a3781c45ad8..2bdb33e3a86 100644 --- a/NAIST/MSBNK-NAIST-KNA00224.txt +++ b/NAIST/MSBNK-NAIST-KNA00224.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16238 CH$LINK: KEGG C00016 CH$LINK: KNAPSACK C00001500 CH$LINK: NIKKAJI J39.053D -CH$LINK: PUBCHEM 3318 +CH$LINK: PUBCHEM CID:643975 CH$LINK: INCHIKEY VWWQXMAJTJZDQX-UYBVJOGSSA-N CH$LINK: COMPTOX DTXSID4048307 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00225.txt b/NAIST/MSBNK-NAIST-KNA00225.txt index dc7e3506821..e8e02ec9fcf 100644 --- a/NAIST/MSBNK-NAIST-KNA00225.txt +++ b/NAIST/MSBNK-NAIST-KNA00225.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 65-46-3 CH$LINK: CHEBI CHEBI:17562 CH$LINK: KEGG C00475 CH$LINK: NIKKAJI J4.837B -CH$LINK: PUBCHEM 3758 +CH$LINK: PUBCHEM CID:6175 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-XVFCMESISA-N CH$LINK: COMPTOX DTXSID60891552 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00226.txt b/NAIST/MSBNK-NAIST-KNA00226.txt index f044ab771f1..92cf8c1fee8 100644 --- a/NAIST/MSBNK-NAIST-KNA00226.txt +++ b/NAIST/MSBNK-NAIST-KNA00226.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 65-46-3 CH$LINK: CHEBI CHEBI:17562 CH$LINK: KEGG C00475 CH$LINK: NIKKAJI J4.837B -CH$LINK: PUBCHEM 3758 +CH$LINK: PUBCHEM CID:6175 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-XVFCMESISA-N CH$LINK: COMPTOX DTXSID60891552 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00227.txt b/NAIST/MSBNK-NAIST-KNA00227.txt index f7f903debd7..851a5d936d0 100644 --- a/NAIST/MSBNK-NAIST-KNA00227.txt +++ b/NAIST/MSBNK-NAIST-KNA00227.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 65-46-3 CH$LINK: CHEBI CHEBI:17562 CH$LINK: KEGG C00475 CH$LINK: NIKKAJI J4.837B -CH$LINK: PUBCHEM 3758 +CH$LINK: PUBCHEM CID:6175 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-XVFCMESISA-N CH$LINK: COMPTOX DTXSID60891552 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00228.txt b/NAIST/MSBNK-NAIST-KNA00228.txt index c794d4a9b05..58f7fcea7f7 100644 --- a/NAIST/MSBNK-NAIST-KNA00228.txt +++ b/NAIST/MSBNK-NAIST-KNA00228.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16680 CH$LINK: KEGG C00021 CH$LINK: KNAPSACK C00007230 CH$LINK: NIKKAJI J14.397I -CH$LINK: PUBCHEM 3323 +CH$LINK: PUBCHEM CID:439155 CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N CH$LINK: COMPTOX DTXSID30895860 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00229.txt b/NAIST/MSBNK-NAIST-KNA00229.txt index 18151a881e5..3cb7c42339f 100644 --- a/NAIST/MSBNK-NAIST-KNA00229.txt +++ b/NAIST/MSBNK-NAIST-KNA00229.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16680 CH$LINK: KEGG C00021 CH$LINK: KNAPSACK C00007230 CH$LINK: NIKKAJI J14.397I -CH$LINK: PUBCHEM 3323 +CH$LINK: PUBCHEM CID:439155 CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N CH$LINK: COMPTOX DTXSID30895860 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00230.txt b/NAIST/MSBNK-NAIST-KNA00230.txt index b8b46c6ce42..4f9664cf242 100644 --- a/NAIST/MSBNK-NAIST-KNA00230.txt +++ b/NAIST/MSBNK-NAIST-KNA00230.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16680 CH$LINK: KEGG C00021 CH$LINK: KNAPSACK C00007230 CH$LINK: NIKKAJI J14.397I -CH$LINK: PUBCHEM 3323 +CH$LINK: PUBCHEM CID:439155 CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N CH$LINK: COMPTOX DTXSID30895860 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00231.txt b/NAIST/MSBNK-NAIST-KNA00231.txt index 1647083738a..3b92e796a4b 100644 --- a/NAIST/MSBNK-NAIST-KNA00231.txt +++ b/NAIST/MSBNK-NAIST-KNA00231.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16680 CH$LINK: KEGG C00021 CH$LINK: KNAPSACK C00007230 CH$LINK: NIKKAJI J14.397I -CH$LINK: PUBCHEM 3323 +CH$LINK: PUBCHEM CID:439155 CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N CH$LINK: COMPTOX DTXSID30895860 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00232.txt b/NAIST/MSBNK-NAIST-KNA00232.txt index a38fc3e34d8..07688ffa8ae 100644 --- a/NAIST/MSBNK-NAIST-KNA00232.txt +++ b/NAIST/MSBNK-NAIST-KNA00232.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16414 CH$LINK: KEGG C00183 CH$LINK: KNAPSACK C00001398 CH$LINK: NIKKAJI J9.179K -CH$LINK: PUBCHEM 3483 +CH$LINK: PUBCHEM CID:6287 CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID40883233 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00233.txt b/NAIST/MSBNK-NAIST-KNA00233.txt index b1a245806bf..62fbde0819d 100644 --- a/NAIST/MSBNK-NAIST-KNA00233.txt +++ b/NAIST/MSBNK-NAIST-KNA00233.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16414 CH$LINK: KEGG C00183 CH$LINK: KNAPSACK C00001398 CH$LINK: NIKKAJI J9.179K -CH$LINK: PUBCHEM 3483 +CH$LINK: PUBCHEM CID:6287 CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID40883233 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00234.txt b/NAIST/MSBNK-NAIST-KNA00234.txt index 3ff586f4a7b..8e401bb1434 100644 --- a/NAIST/MSBNK-NAIST-KNA00234.txt +++ b/NAIST/MSBNK-NAIST-KNA00234.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16414 CH$LINK: KEGG C00183 CH$LINK: KNAPSACK C00001398 CH$LINK: NIKKAJI J9.179K -CH$LINK: PUBCHEM 3483 +CH$LINK: PUBCHEM CID:6287 CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID40883233 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00235.txt b/NAIST/MSBNK-NAIST-KNA00235.txt index 750e0b0815f..4727182010c 100644 --- a/NAIST/MSBNK-NAIST-KNA00235.txt +++ b/NAIST/MSBNK-NAIST-KNA00235.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16414 CH$LINK: KEGG C00183 CH$LINK: KNAPSACK C00001398 CH$LINK: NIKKAJI J9.179K -CH$LINK: PUBCHEM 3483 +CH$LINK: PUBCHEM CID:6287 CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID40883233 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00236.txt b/NAIST/MSBNK-NAIST-KNA00236.txt index 4f497349ccf..f268ee8f767 100644 --- a/NAIST/MSBNK-NAIST-KNA00236.txt +++ b/NAIST/MSBNK-NAIST-KNA00236.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18050 CH$LINK: KEGG C00064 CH$LINK: KNAPSACK C00001359 CH$LINK: NIKKAJI J9.170G -CH$LINK: PUBCHEM 3364 +CH$LINK: PUBCHEM CID:5961 CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID1023100 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00237.txt b/NAIST/MSBNK-NAIST-KNA00237.txt index 3326e2fbaac..d85b97c29fd 100644 --- a/NAIST/MSBNK-NAIST-KNA00237.txt +++ b/NAIST/MSBNK-NAIST-KNA00237.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18050 CH$LINK: KEGG C00064 CH$LINK: KNAPSACK C00001359 CH$LINK: NIKKAJI J9.170G -CH$LINK: PUBCHEM 3364 +CH$LINK: PUBCHEM CID:5961 CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID1023100 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00238.txt b/NAIST/MSBNK-NAIST-KNA00238.txt index 0bad9fa6c2b..73f4bf8f40d 100644 --- a/NAIST/MSBNK-NAIST-KNA00238.txt +++ b/NAIST/MSBNK-NAIST-KNA00238.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18050 CH$LINK: KEGG C00064 CH$LINK: KNAPSACK C00001359 CH$LINK: NIKKAJI J9.170G -CH$LINK: PUBCHEM 3364 +CH$LINK: PUBCHEM CID:5961 CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID1023100 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00239.txt b/NAIST/MSBNK-NAIST-KNA00239.txt index e6df8087ef8..cf6db452182 100644 --- a/NAIST/MSBNK-NAIST-KNA00239.txt +++ b/NAIST/MSBNK-NAIST-KNA00239.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18050 CH$LINK: KEGG C00064 CH$LINK: KNAPSACK C00001359 CH$LINK: NIKKAJI J9.170G -CH$LINK: PUBCHEM 3364 +CH$LINK: PUBCHEM CID:5961 CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID1023100 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00244.txt b/NAIST/MSBNK-NAIST-KNA00244.txt index a95427c900c..fc79dbddb78 100644 --- a/NAIST/MSBNK-NAIST-KNA00244.txt +++ b/NAIST/MSBNK-NAIST-KNA00244.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16235 CH$LINK: KEGG C00242 CH$LINK: KNAPSACK C00001501 CH$LINK: NIKKAJI J9.344K -CH$LINK: PUBCHEM 3541 +CH$LINK: PUBCHEM CID:135398634 CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9052476 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00246.txt b/NAIST/MSBNK-NAIST-KNA00246.txt index 18805a10607..a188cd600b1 100644 --- a/NAIST/MSBNK-NAIST-KNA00246.txt +++ b/NAIST/MSBNK-NAIST-KNA00246.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16235 CH$LINK: KEGG C00242 CH$LINK: KNAPSACK C00001501 CH$LINK: NIKKAJI J9.344K -CH$LINK: PUBCHEM 3541 +CH$LINK: PUBCHEM CID:135398634 CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9052476 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00247.txt b/NAIST/MSBNK-NAIST-KNA00247.txt index d4b102b206b..ffe503a86d6 100644 --- a/NAIST/MSBNK-NAIST-KNA00247.txt +++ b/NAIST/MSBNK-NAIST-KNA00247.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16235 CH$LINK: KEGG C00242 CH$LINK: KNAPSACK C00001501 CH$LINK: NIKKAJI J9.344K -CH$LINK: PUBCHEM 3541 +CH$LINK: PUBCHEM CID:135398634 CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9052476 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00248.txt b/NAIST/MSBNK-NAIST-KNA00248.txt index 9d96bc8561a..129fddae500 100644 --- a/NAIST/MSBNK-NAIST-KNA00248.txt +++ b/NAIST/MSBNK-NAIST-KNA00248.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16238 CH$LINK: KEGG C00016 CH$LINK: KNAPSACK C00001500 CH$LINK: NIKKAJI J39.053D -CH$LINK: PUBCHEM 3318 +CH$LINK: PUBCHEM CID:643975 CH$LINK: INCHIKEY VWWQXMAJTJZDQX-UYBVJOGSSA-N CH$LINK: COMPTOX DTXSID4048307 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00249.txt b/NAIST/MSBNK-NAIST-KNA00249.txt index 404303c26fa..bca6cd6d6e7 100644 --- a/NAIST/MSBNK-NAIST-KNA00249.txt +++ b/NAIST/MSBNK-NAIST-KNA00249.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16238 CH$LINK: KEGG C00016 CH$LINK: KNAPSACK C00001500 CH$LINK: NIKKAJI J39.053D -CH$LINK: PUBCHEM 3318 +CH$LINK: PUBCHEM CID:643975 CH$LINK: INCHIKEY VWWQXMAJTJZDQX-UYBVJOGSSA-N CH$LINK: COMPTOX DTXSID4048307 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00250.txt b/NAIST/MSBNK-NAIST-KNA00250.txt index bbb8f4aaee8..16d2db05155 100644 --- a/NAIST/MSBNK-NAIST-KNA00250.txt +++ b/NAIST/MSBNK-NAIST-KNA00250.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16238 CH$LINK: KEGG C00016 CH$LINK: KNAPSACK C00001500 CH$LINK: NIKKAJI J39.053D -CH$LINK: PUBCHEM 3318 +CH$LINK: PUBCHEM CID:643975 CH$LINK: INCHIKEY VWWQXMAJTJZDQX-UYBVJOGSSA-N CH$LINK: COMPTOX DTXSID4048307 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00251.txt b/NAIST/MSBNK-NAIST-KNA00251.txt index 60725a6533a..220be60504d 100644 --- a/NAIST/MSBNK-NAIST-KNA00251.txt +++ b/NAIST/MSBNK-NAIST-KNA00251.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16238 CH$LINK: KEGG C00016 CH$LINK: KNAPSACK C00001500 CH$LINK: NIKKAJI J39.053D -CH$LINK: PUBCHEM 3318 +CH$LINK: PUBCHEM CID:643975 CH$LINK: INCHIKEY VWWQXMAJTJZDQX-UYBVJOGSSA-N CH$LINK: COMPTOX DTXSID4048307 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00252.txt b/NAIST/MSBNK-NAIST-KNA00252.txt index 2ba9018506f..a1b1c1bb3cf 100644 --- a/NAIST/MSBNK-NAIST-KNA00252.txt +++ b/NAIST/MSBNK-NAIST-KNA00252.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16857 CH$LINK: KEGG C00188 CH$LINK: KNAPSACK C00001394 CH$LINK: NIKKAJI J21.883I -CH$LINK: PUBCHEM 3488 +CH$LINK: PUBCHEM CID:6288 CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00253.txt b/NAIST/MSBNK-NAIST-KNA00253.txt index 45a45e612fd..b59c25cea2c 100644 --- a/NAIST/MSBNK-NAIST-KNA00253.txt +++ b/NAIST/MSBNK-NAIST-KNA00253.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16857 CH$LINK: KEGG C00188 CH$LINK: KNAPSACK C00001394 CH$LINK: NIKKAJI J21.883I -CH$LINK: PUBCHEM 3488 +CH$LINK: PUBCHEM CID:6288 CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00254.txt b/NAIST/MSBNK-NAIST-KNA00254.txt index b306774a037..0062c7fe56d 100644 --- a/NAIST/MSBNK-NAIST-KNA00254.txt +++ b/NAIST/MSBNK-NAIST-KNA00254.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16857 CH$LINK: KEGG C00188 CH$LINK: KNAPSACK C00001394 CH$LINK: NIKKAJI J21.883I -CH$LINK: PUBCHEM 3488 +CH$LINK: PUBCHEM CID:6288 CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00255.txt b/NAIST/MSBNK-NAIST-KNA00255.txt index 5f31710f3b6..928409f3de2 100644 --- a/NAIST/MSBNK-NAIST-KNA00255.txt +++ b/NAIST/MSBNK-NAIST-KNA00255.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16857 CH$LINK: KEGG C00188 CH$LINK: KNAPSACK C00001394 CH$LINK: NIKKAJI J21.883I -CH$LINK: PUBCHEM 3488 +CH$LINK: PUBCHEM CID:6288 CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00256.txt b/NAIST/MSBNK-NAIST-KNA00256.txt index 5a095b19526..78a7c4f6a84 100644 --- a/NAIST/MSBNK-NAIST-KNA00256.txt +++ b/NAIST/MSBNK-NAIST-KNA00256.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:18019 CH$LINK: KEGG C00047 CH$LINK: KNAPSACK C00001378 CH$LINK: NIKKAJI J9.176F -CH$LINK: PUBCHEM 3349 +CH$LINK: PUBCHEM CID:5962 CH$LINK: INCHIKEY KDXKERNSBIXSRK-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID6023232 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00258.txt b/NAIST/MSBNK-NAIST-KNA00258.txt index 15108c089c9..6d7dbb105ff 100644 --- a/NAIST/MSBNK-NAIST-KNA00258.txt +++ b/NAIST/MSBNK-NAIST-KNA00258.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:18019 CH$LINK: KEGG C00047 CH$LINK: KNAPSACK C00001378 CH$LINK: NIKKAJI J9.176F -CH$LINK: PUBCHEM 3349 +CH$LINK: PUBCHEM CID:5962 CH$LINK: INCHIKEY KDXKERNSBIXSRK-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID6023232 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00260.txt b/NAIST/MSBNK-NAIST-KNA00260.txt index 1ef1a567b46..40d33f38ba2 100644 --- a/NAIST/MSBNK-NAIST-KNA00260.txt +++ b/NAIST/MSBNK-NAIST-KNA00260.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 305-84-0 CH$LINK: CHEBI CHEBI:15727 CH$LINK: KEGG C00386 CH$LINK: NIKKAJI J5.496H -CH$LINK: PUBCHEM 3676 +CH$LINK: PUBCHEM CID:439224 CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID80879594 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00261.txt b/NAIST/MSBNK-NAIST-KNA00261.txt index d0a73528198..73daf170dd7 100644 --- a/NAIST/MSBNK-NAIST-KNA00261.txt +++ b/NAIST/MSBNK-NAIST-KNA00261.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 305-84-0 CH$LINK: CHEBI CHEBI:15727 CH$LINK: KEGG C00386 CH$LINK: NIKKAJI J5.496H -CH$LINK: PUBCHEM 3676 +CH$LINK: PUBCHEM CID:439224 CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID80879594 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00263.txt b/NAIST/MSBNK-NAIST-KNA00263.txt index 1d037f1e76a..2cc3ef507d6 100644 --- a/NAIST/MSBNK-NAIST-KNA00263.txt +++ b/NAIST/MSBNK-NAIST-KNA00263.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 305-84-0 CH$LINK: CHEBI CHEBI:15727 CH$LINK: KEGG C00386 CH$LINK: NIKKAJI J5.496H -CH$LINK: PUBCHEM 3676 +CH$LINK: PUBCHEM CID:439224 CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID80879594 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00264.txt b/NAIST/MSBNK-NAIST-KNA00264.txt index d87d9e7de27..28523b87fbe 100644 --- a/NAIST/MSBNK-NAIST-KNA00264.txt +++ b/NAIST/MSBNK-NAIST-KNA00264.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: KEGG C00082 CH$LINK: KNAPSACK C00001397 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00265.txt b/NAIST/MSBNK-NAIST-KNA00265.txt index 233ba99b715..927b2834bb5 100644 --- a/NAIST/MSBNK-NAIST-KNA00265.txt +++ b/NAIST/MSBNK-NAIST-KNA00265.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: KEGG C00082 CH$LINK: KNAPSACK C00001397 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00266.txt b/NAIST/MSBNK-NAIST-KNA00266.txt index 18710349b33..110b4cb1410 100644 --- a/NAIST/MSBNK-NAIST-KNA00266.txt +++ b/NAIST/MSBNK-NAIST-KNA00266.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: KEGG C00082 CH$LINK: KNAPSACK C00001397 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00267.txt b/NAIST/MSBNK-NAIST-KNA00267.txt index 944e0b68017..f1dceb04123 100644 --- a/NAIST/MSBNK-NAIST-KNA00267.txt +++ b/NAIST/MSBNK-NAIST-KNA00267.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: KEGG C00082 CH$LINK: KNAPSACK C00001397 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00268.txt b/NAIST/MSBNK-NAIST-KNA00268.txt index 0cbdffbc659..fd1ac8f7ff5 100644 --- a/NAIST/MSBNK-NAIST-KNA00268.txt +++ b/NAIST/MSBNK-NAIST-KNA00268.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16908 CH$LINK: KEGG C00004 CH$LINK: KNAPSACK C00019343 CH$LINK: NIKKAJI J213.546I -CH$LINK: PUBCHEM 3306 +CH$LINK: PUBCHEM CID:439153 CH$LINK: INCHIKEY BOPGDPNILDQYTO-NNYOXOHSSA-N CH$LINK: COMPTOX DTXSID30889320 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00269.txt b/NAIST/MSBNK-NAIST-KNA00269.txt index 070e270176a..e39f9e9735a 100644 --- a/NAIST/MSBNK-NAIST-KNA00269.txt +++ b/NAIST/MSBNK-NAIST-KNA00269.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16908 CH$LINK: KEGG C00004 CH$LINK: KNAPSACK C00019343 CH$LINK: NIKKAJI J213.546I -CH$LINK: PUBCHEM 3306 +CH$LINK: PUBCHEM CID:439153 CH$LINK: INCHIKEY BOPGDPNILDQYTO-NNYOXOHSSA-N CH$LINK: COMPTOX DTXSID30889320 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00270.txt b/NAIST/MSBNK-NAIST-KNA00270.txt index 5a2232c9a6d..2e222f33156 100644 --- a/NAIST/MSBNK-NAIST-KNA00270.txt +++ b/NAIST/MSBNK-NAIST-KNA00270.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16908 CH$LINK: KEGG C00004 CH$LINK: KNAPSACK C00019343 CH$LINK: NIKKAJI J213.546I -CH$LINK: PUBCHEM 3306 +CH$LINK: PUBCHEM CID:439153 CH$LINK: INCHIKEY BOPGDPNILDQYTO-NNYOXOHSSA-N CH$LINK: COMPTOX DTXSID30889320 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00271.txt b/NAIST/MSBNK-NAIST-KNA00271.txt index 9b6ccfc29ff..ad1cd30590f 100644 --- a/NAIST/MSBNK-NAIST-KNA00271.txt +++ b/NAIST/MSBNK-NAIST-KNA00271.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16908 CH$LINK: KEGG C00004 CH$LINK: KNAPSACK C00019343 CH$LINK: NIKKAJI J213.546I -CH$LINK: PUBCHEM 3306 +CH$LINK: PUBCHEM CID:439153 CH$LINK: INCHIKEY BOPGDPNILDQYTO-NNYOXOHSSA-N CH$LINK: COMPTOX DTXSID30889320 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00272.txt b/NAIST/MSBNK-NAIST-KNA00272.txt index fdc18cea40e..8bbaab84814 100644 --- a/NAIST/MSBNK-NAIST-KNA00272.txt +++ b/NAIST/MSBNK-NAIST-KNA00272.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 107-35-7 CH$LINK: CHEBI CHEBI:15891 CH$LINK: KEGG C00245 CH$LINK: NIKKAJI J5.056C -CH$LINK: PUBCHEM 3544 +CH$LINK: PUBCHEM CID:1123 CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021304 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00273.txt b/NAIST/MSBNK-NAIST-KNA00273.txt index 9dc29288bdf..5b5e34d4634 100644 --- a/NAIST/MSBNK-NAIST-KNA00273.txt +++ b/NAIST/MSBNK-NAIST-KNA00273.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 107-35-7 CH$LINK: CHEBI CHEBI:15891 CH$LINK: KEGG C00245 CH$LINK: NIKKAJI J5.056C -CH$LINK: PUBCHEM 3544 +CH$LINK: PUBCHEM CID:1123 CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021304 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00274.txt b/NAIST/MSBNK-NAIST-KNA00274.txt index 3cd24d5f26b..8fdf8d49c81 100644 --- a/NAIST/MSBNK-NAIST-KNA00274.txt +++ b/NAIST/MSBNK-NAIST-KNA00274.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 107-35-7 CH$LINK: CHEBI CHEBI:15891 CH$LINK: KEGG C00245 CH$LINK: NIKKAJI J5.056C -CH$LINK: PUBCHEM 3544 +CH$LINK: PUBCHEM CID:1123 CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021304 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00275.txt b/NAIST/MSBNK-NAIST-KNA00275.txt index 30686c59d76..58c6c5baf45 100644 --- a/NAIST/MSBNK-NAIST-KNA00275.txt +++ b/NAIST/MSBNK-NAIST-KNA00275.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 107-35-7 CH$LINK: CHEBI CHEBI:15891 CH$LINK: KEGG C00245 CH$LINK: NIKKAJI J5.056C -CH$LINK: PUBCHEM 3544 +CH$LINK: PUBCHEM CID:1123 CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021304 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00276.txt b/NAIST/MSBNK-NAIST-KNA00276.txt index aefd11f7920..a5158bb6cf1 100644 --- a/NAIST/MSBNK-NAIST-KNA00276.txt +++ b/NAIST/MSBNK-NAIST-KNA00276.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16015 CH$LINK: KEGG C00025 CH$LINK: KNAPSACK C00001358 CH$LINK: NIKKAJI J9.171E -CH$LINK: PUBCHEM 3327 +CH$LINK: PUBCHEM CID:33032 CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5020659 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00277.txt b/NAIST/MSBNK-NAIST-KNA00277.txt index 5b5e4368f4c..5759748b36e 100644 --- a/NAIST/MSBNK-NAIST-KNA00277.txt +++ b/NAIST/MSBNK-NAIST-KNA00277.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16015 CH$LINK: KEGG C00025 CH$LINK: KNAPSACK C00001358 CH$LINK: NIKKAJI J9.171E -CH$LINK: PUBCHEM 3327 +CH$LINK: PUBCHEM CID:33032 CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5020659 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00278.txt b/NAIST/MSBNK-NAIST-KNA00278.txt index 1f029b88562..06a68f30fa6 100644 --- a/NAIST/MSBNK-NAIST-KNA00278.txt +++ b/NAIST/MSBNK-NAIST-KNA00278.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16015 CH$LINK: KEGG C00025 CH$LINK: KNAPSACK C00001358 CH$LINK: NIKKAJI J9.171E -CH$LINK: PUBCHEM 3327 +CH$LINK: PUBCHEM CID:33032 CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5020659 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00280.txt b/NAIST/MSBNK-NAIST-KNA00280.txt index d1a5ac80cc2..49c4f5bfe6d 100644 --- a/NAIST/MSBNK-NAIST-KNA00280.txt +++ b/NAIST/MSBNK-NAIST-KNA00280.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16704 CH$LINK: KEGG C00299 CH$LINK: KNAPSACK C00019674 CH$LINK: NIKKAJI J4.593D -CH$LINK: PUBCHEM 3593 +CH$LINK: PUBCHEM CID:6029 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00281.txt b/NAIST/MSBNK-NAIST-KNA00281.txt index 8c890186211..dea9a8d2103 100644 --- a/NAIST/MSBNK-NAIST-KNA00281.txt +++ b/NAIST/MSBNK-NAIST-KNA00281.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16704 CH$LINK: KEGG C00299 CH$LINK: KNAPSACK C00019674 CH$LINK: NIKKAJI J4.593D -CH$LINK: PUBCHEM 3593 +CH$LINK: PUBCHEM CID:6029 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00282.txt b/NAIST/MSBNK-NAIST-KNA00282.txt index 3b98eced1c2..e0bfab71976 100644 --- a/NAIST/MSBNK-NAIST-KNA00282.txt +++ b/NAIST/MSBNK-NAIST-KNA00282.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16704 CH$LINK: KEGG C00299 CH$LINK: KNAPSACK C00019674 CH$LINK: NIKKAJI J4.593D -CH$LINK: PUBCHEM 3593 +CH$LINK: PUBCHEM CID:6029 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00283.txt b/NAIST/MSBNK-NAIST-KNA00283.txt index 980ad59df3d..0bc143ba1c5 100644 --- a/NAIST/MSBNK-NAIST-KNA00283.txt +++ b/NAIST/MSBNK-NAIST-KNA00283.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16704 CH$LINK: KEGG C00299 CH$LINK: KNAPSACK C00019674 CH$LINK: NIKKAJI J4.593D -CH$LINK: PUBCHEM 3593 +CH$LINK: PUBCHEM CID:6029 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00284.txt b/NAIST/MSBNK-NAIST-KNA00284.txt index 62240375ab9..7ee987d3872 100644 --- a/NAIST/MSBNK-NAIST-KNA00284.txt +++ b/NAIST/MSBNK-NAIST-KNA00284.txt @@ -21,7 +21,7 @@ CH$LINK: CHEBI CHEBI:15765 CH$LINK: KEGG C00355 CH$LINK: KNAPSACK C00001357 CH$LINK: NIKKAJI J9.225H -CH$LINK: PUBCHEM 3648 +CH$LINK: PUBCHEM CID:6047 CH$LINK: INCHIKEY WTDRDQBEARUVNC-LURJTMIESA-N CH$LINK: COMPTOX DTXSID9023209 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00285.txt b/NAIST/MSBNK-NAIST-KNA00285.txt index 746e8ff5665..a1265100fd0 100644 --- a/NAIST/MSBNK-NAIST-KNA00285.txt +++ b/NAIST/MSBNK-NAIST-KNA00285.txt @@ -20,7 +20,7 @@ CH$LINK: CHEBI CHEBI:15765 CH$LINK: KEGG C00355 CH$LINK: KNAPSACK C00001357 CH$LINK: NIKKAJI J9.225H -CH$LINK: PUBCHEM 3648 +CH$LINK: PUBCHEM CID:6047 CH$LINK: INCHIKEY WTDRDQBEARUVNC-LURJTMIESA-N CH$LINK: COMPTOX DTXSID9023209 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00292.txt b/NAIST/MSBNK-NAIST-KNA00292.txt index 643fbb2de0e..5fe3bcbc778 100644 --- a/NAIST/MSBNK-NAIST-KNA00292.txt +++ b/NAIST/MSBNK-NAIST-KNA00292.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 65-46-3 CH$LINK: CHEBI CHEBI:17562 CH$LINK: KEGG C00475 CH$LINK: NIKKAJI J4.837B -CH$LINK: PUBCHEM 3758 +CH$LINK: PUBCHEM CID:6175 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-XVFCMESISA-N CH$LINK: COMPTOX DTXSID60891552 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00294.txt b/NAIST/MSBNK-NAIST-KNA00294.txt index deeb79189ee..b787b9d30b0 100644 --- a/NAIST/MSBNK-NAIST-KNA00294.txt +++ b/NAIST/MSBNK-NAIST-KNA00294.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 65-46-3 CH$LINK: CHEBI CHEBI:17562 CH$LINK: KEGG C00475 CH$LINK: NIKKAJI J4.837B -CH$LINK: PUBCHEM 3758 +CH$LINK: PUBCHEM CID:6175 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-XVFCMESISA-N CH$LINK: COMPTOX DTXSID60891552 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00295.txt b/NAIST/MSBNK-NAIST-KNA00295.txt index 0fb9e7bbb04..e463906397f 100644 --- a/NAIST/MSBNK-NAIST-KNA00295.txt +++ b/NAIST/MSBNK-NAIST-KNA00295.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 65-46-3 CH$LINK: CHEBI CHEBI:17562 CH$LINK: KEGG C00475 CH$LINK: NIKKAJI J4.837B -CH$LINK: PUBCHEM 3758 +CH$LINK: PUBCHEM CID:6175 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-XVFCMESISA-N CH$LINK: COMPTOX DTXSID60891552 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00296.txt b/NAIST/MSBNK-NAIST-KNA00296.txt index deab8699d2b..f74b64d1f1c 100644 --- a/NAIST/MSBNK-NAIST-KNA00296.txt +++ b/NAIST/MSBNK-NAIST-KNA00296.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18240 CH$LINK: KEGG C01015 CH$LINK: KNAPSACK C00001370 CH$LINK: NIKKAJI J148.015D -CH$LINK: PUBCHEM 4260 +CH$LINK: PUBCHEM CID:440015 CH$LINK: INCHIKEY PMMYEEVYMWASQN-BKLSDQPFSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00297.txt b/NAIST/MSBNK-NAIST-KNA00297.txt index e148a5f6f17..86ea3843434 100644 --- a/NAIST/MSBNK-NAIST-KNA00297.txt +++ b/NAIST/MSBNK-NAIST-KNA00297.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18240 CH$LINK: KEGG C01015 CH$LINK: KNAPSACK C00001370 CH$LINK: NIKKAJI J148.015D -CH$LINK: PUBCHEM 4260 +CH$LINK: PUBCHEM CID:440015 CH$LINK: INCHIKEY PMMYEEVYMWASQN-BKLSDQPFSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00298.txt b/NAIST/MSBNK-NAIST-KNA00298.txt index d21079ddb2c..21f82aee00d 100644 --- a/NAIST/MSBNK-NAIST-KNA00298.txt +++ b/NAIST/MSBNK-NAIST-KNA00298.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18240 CH$LINK: KEGG C01015 CH$LINK: KNAPSACK C00001370 CH$LINK: NIKKAJI J148.015D -CH$LINK: PUBCHEM 4260 +CH$LINK: PUBCHEM CID:440015 CH$LINK: INCHIKEY PMMYEEVYMWASQN-BKLSDQPFSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00300.txt b/NAIST/MSBNK-NAIST-KNA00300.txt index 96ce10543d9..158260d05ec 100644 --- a/NAIST/MSBNK-NAIST-KNA00300.txt +++ b/NAIST/MSBNK-NAIST-KNA00300.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:16643 CH$LINK: KEGG C00073 CH$LINK: KNAPSACK C00001379 CH$LINK: NIKKAJI J9.174J -CH$LINK: PUBCHEM 3373 +CH$LINK: PUBCHEM CID:6137 CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5040548 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00301.txt b/NAIST/MSBNK-NAIST-KNA00301.txt index 9acbbcba3fb..9f538f4f4f9 100644 --- a/NAIST/MSBNK-NAIST-KNA00301.txt +++ b/NAIST/MSBNK-NAIST-KNA00301.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16643 CH$LINK: KEGG C00073 CH$LINK: KNAPSACK C00001379 CH$LINK: NIKKAJI J9.174J -CH$LINK: PUBCHEM 3373 +CH$LINK: PUBCHEM CID:6137 CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5040548 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00302.txt b/NAIST/MSBNK-NAIST-KNA00302.txt index c9c16393ae4..59076619790 100644 --- a/NAIST/MSBNK-NAIST-KNA00302.txt +++ b/NAIST/MSBNK-NAIST-KNA00302.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16643 CH$LINK: KEGG C00073 CH$LINK: KNAPSACK C00001379 CH$LINK: NIKKAJI J9.174J -CH$LINK: PUBCHEM 3373 +CH$LINK: PUBCHEM CID:6137 CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5040548 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00303.txt b/NAIST/MSBNK-NAIST-KNA00303.txt index e6dca7fef8e..52c7e3dd83c 100644 --- a/NAIST/MSBNK-NAIST-KNA00303.txt +++ b/NAIST/MSBNK-NAIST-KNA00303.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16643 CH$LINK: KEGG C00073 CH$LINK: KNAPSACK C00001379 CH$LINK: NIKKAJI J9.174J -CH$LINK: PUBCHEM 3373 +CH$LINK: PUBCHEM CID:6137 CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5040548 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00308.txt b/NAIST/MSBNK-NAIST-KNA00308.txt index 15df0c499de..c63ef1f347e 100644 --- a/NAIST/MSBNK-NAIST-KNA00308.txt +++ b/NAIST/MSBNK-NAIST-KNA00308.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17596 CH$LINK: KEGG C00294 CH$LINK: KNAPSACK C00019692 CH$LINK: NIKKAJI J1.388I -CH$LINK: PUBCHEM 3588 +CH$LINK: PUBCHEM CID:135398641 CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID2045993 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00309.txt b/NAIST/MSBNK-NAIST-KNA00309.txt index 0ab26c2b29e..22bc8f2fcf0 100644 --- a/NAIST/MSBNK-NAIST-KNA00309.txt +++ b/NAIST/MSBNK-NAIST-KNA00309.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:17596 CH$LINK: KEGG C00294 CH$LINK: KNAPSACK C00019692 CH$LINK: NIKKAJI J1.388I -CH$LINK: PUBCHEM 3588 +CH$LINK: PUBCHEM CID:135398641 CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID2045993 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00311.txt b/NAIST/MSBNK-NAIST-KNA00311.txt index 61ac75cb102..eefc6b41b9b 100644 --- a/NAIST/MSBNK-NAIST-KNA00311.txt +++ b/NAIST/MSBNK-NAIST-KNA00311.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:17596 CH$LINK: KEGG C00294 CH$LINK: KNAPSACK C00019692 CH$LINK: NIKKAJI J1.388I -CH$LINK: PUBCHEM 3588 +CH$LINK: PUBCHEM CID:135398641 CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID2045993 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00312.txt b/NAIST/MSBNK-NAIST-KNA00312.txt index c0c2aa7fb10..90e12e974cd 100644 --- a/NAIST/MSBNK-NAIST-KNA00312.txt +++ b/NAIST/MSBNK-NAIST-KNA00312.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16680 CH$LINK: KEGG C00021 CH$LINK: KNAPSACK C00007230 CH$LINK: NIKKAJI J14.397I -CH$LINK: PUBCHEM 3323 +CH$LINK: PUBCHEM CID:439155 CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N CH$LINK: COMPTOX DTXSID30895860 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00313.txt b/NAIST/MSBNK-NAIST-KNA00313.txt index 45488d171a8..d6769b6333e 100644 --- a/NAIST/MSBNK-NAIST-KNA00313.txt +++ b/NAIST/MSBNK-NAIST-KNA00313.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16680 CH$LINK: KEGG C00021 CH$LINK: KNAPSACK C00007230 CH$LINK: NIKKAJI J14.397I -CH$LINK: PUBCHEM 3323 +CH$LINK: PUBCHEM CID:439155 CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N CH$LINK: COMPTOX DTXSID30895860 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00314.txt b/NAIST/MSBNK-NAIST-KNA00314.txt index 7dc32b79fd5..baf116e32b6 100644 --- a/NAIST/MSBNK-NAIST-KNA00314.txt +++ b/NAIST/MSBNK-NAIST-KNA00314.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16680 CH$LINK: KEGG C00021 CH$LINK: KNAPSACK C00007230 CH$LINK: NIKKAJI J14.397I -CH$LINK: PUBCHEM 3323 +CH$LINK: PUBCHEM CID:439155 CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N CH$LINK: COMPTOX DTXSID30895860 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00315.txt b/NAIST/MSBNK-NAIST-KNA00315.txt index 6c2e3380e32..24dc380dc18 100644 --- a/NAIST/MSBNK-NAIST-KNA00315.txt +++ b/NAIST/MSBNK-NAIST-KNA00315.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16680 CH$LINK: KEGG C00021 CH$LINK: KNAPSACK C00007230 CH$LINK: NIKKAJI J14.397I -CH$LINK: PUBCHEM 3323 +CH$LINK: PUBCHEM CID:439155 CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N CH$LINK: COMPTOX DTXSID30895860 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00320.txt b/NAIST/MSBNK-NAIST-KNA00320.txt index f9ac5b42b8b..156c1a7adc5 100644 --- a/NAIST/MSBNK-NAIST-KNA00320.txt +++ b/NAIST/MSBNK-NAIST-KNA00320.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17191 CH$LINK: KEGG C00407 CH$LINK: KNAPSACK C00001374 CH$LINK: NIKKAJI J2.818E -CH$LINK: PUBCHEM 3697 +CH$LINK: PUBCHEM CID:6306 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-WHFBIAKZSA-N CH$LINK: COMPTOX DTXSID1047441 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00321.txt b/NAIST/MSBNK-NAIST-KNA00321.txt index f6785b13544..2a9f9667459 100644 --- a/NAIST/MSBNK-NAIST-KNA00321.txt +++ b/NAIST/MSBNK-NAIST-KNA00321.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17191 CH$LINK: KEGG C00407 CH$LINK: KNAPSACK C00001374 CH$LINK: NIKKAJI J2.818E -CH$LINK: PUBCHEM 3697 +CH$LINK: PUBCHEM CID:6306 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-WHFBIAKZSA-N CH$LINK: COMPTOX DTXSID1047441 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00322.txt b/NAIST/MSBNK-NAIST-KNA00322.txt index d4c93ff8419..875a9c4e272 100644 --- a/NAIST/MSBNK-NAIST-KNA00322.txt +++ b/NAIST/MSBNK-NAIST-KNA00322.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17191 CH$LINK: KEGG C00407 CH$LINK: KNAPSACK C00001374 CH$LINK: NIKKAJI J2.818E -CH$LINK: PUBCHEM 3697 +CH$LINK: PUBCHEM CID:6306 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-WHFBIAKZSA-N CH$LINK: COMPTOX DTXSID1047441 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00324.txt b/NAIST/MSBNK-NAIST-KNA00324.txt index 28a058fdc05..eea8fa915f7 100644 --- a/NAIST/MSBNK-NAIST-KNA00324.txt +++ b/NAIST/MSBNK-NAIST-KNA00324.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15760 CH$LINK: KEGG C00483 CH$LINK: KNAPSACK C00001435 CH$LINK: NIKKAJI J4.123H -CH$LINK: PUBCHEM 3766 +CH$LINK: PUBCHEM CID:5610 CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2043874 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00325.txt b/NAIST/MSBNK-NAIST-KNA00325.txt index 3c2efbb9a8d..fc6319e1309 100644 --- a/NAIST/MSBNK-NAIST-KNA00325.txt +++ b/NAIST/MSBNK-NAIST-KNA00325.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15760 CH$LINK: KEGG C00483 CH$LINK: KNAPSACK C00001435 CH$LINK: NIKKAJI J4.123H -CH$LINK: PUBCHEM 3766 +CH$LINK: PUBCHEM CID:5610 CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2043874 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00326.txt b/NAIST/MSBNK-NAIST-KNA00326.txt index ae72295047d..352c886ee0f 100644 --- a/NAIST/MSBNK-NAIST-KNA00326.txt +++ b/NAIST/MSBNK-NAIST-KNA00326.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15760 CH$LINK: KEGG C00483 CH$LINK: KNAPSACK C00001435 CH$LINK: NIKKAJI J4.123H -CH$LINK: PUBCHEM 3766 +CH$LINK: PUBCHEM CID:5610 CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2043874 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00327.txt b/NAIST/MSBNK-NAIST-KNA00327.txt index 6208c591fb6..08679caea0f 100644 --- a/NAIST/MSBNK-NAIST-KNA00327.txt +++ b/NAIST/MSBNK-NAIST-KNA00327.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15760 CH$LINK: KEGG C00483 CH$LINK: KNAPSACK C00001435 CH$LINK: NIKKAJI J4.123H -CH$LINK: PUBCHEM 3766 +CH$LINK: PUBCHEM CID:5610 CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2043874 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00332.txt b/NAIST/MSBNK-NAIST-KNA00332.txt index fc555cb494c..3f46e218af0 100644 --- a/NAIST/MSBNK-NAIST-KNA00332.txt +++ b/NAIST/MSBNK-NAIST-KNA00332.txt @@ -18,7 +18,7 @@ CH$LINK: CAS 1115-65-7 CH$LINK: CHEBI CHEBI:16345 CH$LINK: KEGG C00606 CH$LINK: NIKKAJI J36.785K -CH$LINK: PUBCHEM 3881 +CH$LINK: PUBCHEM CID:1549098 CH$LINK: INCHIKEY ADVPTQAUNPRNPO-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID20862546 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00333.txt b/NAIST/MSBNK-NAIST-KNA00333.txt index 144f9942c7c..05ecd37022b 100644 --- a/NAIST/MSBNK-NAIST-KNA00333.txt +++ b/NAIST/MSBNK-NAIST-KNA00333.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 1115-65-7 CH$LINK: CHEBI CHEBI:16345 CH$LINK: KEGG C00606 CH$LINK: NIKKAJI J36.785K -CH$LINK: PUBCHEM 3881 +CH$LINK: PUBCHEM CID:1549098 CH$LINK: INCHIKEY ADVPTQAUNPRNPO-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID20862546 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00336.txt b/NAIST/MSBNK-NAIST-KNA00336.txt index fefa611c45d..7f787157f5e 100644 --- a/NAIST/MSBNK-NAIST-KNA00336.txt +++ b/NAIST/MSBNK-NAIST-KNA00336.txt @@ -12,7 +12,7 @@ CH$SMILES: O[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O CH$IUPAC: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1 CH$LINK: CHEBI CHEBI:17665 CH$LINK: KEGG C00668 -CH$LINK: PUBCHEM 3937 +CH$LINK: PUBCHEM CID:439284 CH$LINK: INCHIKEY NBSCHQHZLSJFNQ-DVKNGEFBSA-N CH$LINK: COMPTOX DTXSID10889328 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00337.txt b/NAIST/MSBNK-NAIST-KNA00337.txt index c8bf57d5a23..a1a19506fe6 100644 --- a/NAIST/MSBNK-NAIST-KNA00337.txt +++ b/NAIST/MSBNK-NAIST-KNA00337.txt @@ -11,7 +11,7 @@ CH$SMILES: O[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O CH$IUPAC: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1 CH$LINK: CHEBI CHEBI:17665 CH$LINK: KEGG C00668 -CH$LINK: PUBCHEM 3937 +CH$LINK: PUBCHEM CID:439284 CH$LINK: INCHIKEY NBSCHQHZLSJFNQ-DVKNGEFBSA-N CH$LINK: COMPTOX DTXSID10889328 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00338.txt b/NAIST/MSBNK-NAIST-KNA00338.txt index d584dba6361..c7b0ee6f591 100644 --- a/NAIST/MSBNK-NAIST-KNA00338.txt +++ b/NAIST/MSBNK-NAIST-KNA00338.txt @@ -11,7 +11,7 @@ CH$SMILES: O[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O CH$IUPAC: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1 CH$LINK: CHEBI CHEBI:17665 CH$LINK: KEGG C00668 -CH$LINK: PUBCHEM 3937 +CH$LINK: PUBCHEM CID:439284 CH$LINK: INCHIKEY NBSCHQHZLSJFNQ-DVKNGEFBSA-N CH$LINK: COMPTOX DTXSID10889328 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00339.txt b/NAIST/MSBNK-NAIST-KNA00339.txt index c3aab815dc7..a80e7b155f7 100644 --- a/NAIST/MSBNK-NAIST-KNA00339.txt +++ b/NAIST/MSBNK-NAIST-KNA00339.txt @@ -11,7 +11,7 @@ CH$SMILES: O[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O CH$IUPAC: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1 CH$LINK: CHEBI CHEBI:17665 CH$LINK: KEGG C00668 -CH$LINK: PUBCHEM 3937 +CH$LINK: PUBCHEM CID:439284 CH$LINK: INCHIKEY NBSCHQHZLSJFNQ-DVKNGEFBSA-N CH$LINK: COMPTOX DTXSID10889328 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00340.txt b/NAIST/MSBNK-NAIST-KNA00340.txt index 4ca5e514d63..84cf2fbb7c8 100644 --- a/NAIST/MSBNK-NAIST-KNA00340.txt +++ b/NAIST/MSBNK-NAIST-KNA00340.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15699 CH$LINK: KEGG C00263 CH$LINK: KNAPSACK C00001366 CH$LINK: NIKKAJI J9.199E -CH$LINK: PUBCHEM 3561 +CH$LINK: PUBCHEM CID:12647 CH$LINK: INCHIKEY UKAUYVFTDYCKQA-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5075159 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00341.txt b/NAIST/MSBNK-NAIST-KNA00341.txt index 7e470b36d21..a72a4a66a55 100644 --- a/NAIST/MSBNK-NAIST-KNA00341.txt +++ b/NAIST/MSBNK-NAIST-KNA00341.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15699 CH$LINK: KEGG C00263 CH$LINK: KNAPSACK C00001366 CH$LINK: NIKKAJI J9.199E -CH$LINK: PUBCHEM 3561 +CH$LINK: PUBCHEM CID:12647 CH$LINK: INCHIKEY UKAUYVFTDYCKQA-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5075159 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00342.txt b/NAIST/MSBNK-NAIST-KNA00342.txt index d517803fcca..a8060e52e1d 100644 --- a/NAIST/MSBNK-NAIST-KNA00342.txt +++ b/NAIST/MSBNK-NAIST-KNA00342.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15699 CH$LINK: KEGG C00263 CH$LINK: KNAPSACK C00001366 CH$LINK: NIKKAJI J9.199E -CH$LINK: PUBCHEM 3561 +CH$LINK: PUBCHEM CID:12647 CH$LINK: INCHIKEY UKAUYVFTDYCKQA-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5075159 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00352.txt b/NAIST/MSBNK-NAIST-KNA00352.txt index e6fa9c16bc4..66b60f760c7 100644 --- a/NAIST/MSBNK-NAIST-KNA00352.txt +++ b/NAIST/MSBNK-NAIST-KNA00352.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17196 CH$LINK: KEGG C00152 CH$LINK: KNAPSACK C00001341 CH$LINK: NIKKAJI J9.178B -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00353.txt b/NAIST/MSBNK-NAIST-KNA00353.txt index 7e1cc226392..d7f409c319c 100644 --- a/NAIST/MSBNK-NAIST-KNA00353.txt +++ b/NAIST/MSBNK-NAIST-KNA00353.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17196 CH$LINK: KEGG C00152 CH$LINK: KNAPSACK C00001341 CH$LINK: NIKKAJI J9.178B -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00354.txt b/NAIST/MSBNK-NAIST-KNA00354.txt index 9b313636129..717380d9af1 100644 --- a/NAIST/MSBNK-NAIST-KNA00354.txt +++ b/NAIST/MSBNK-NAIST-KNA00354.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17196 CH$LINK: KEGG C00152 CH$LINK: KNAPSACK C00001341 CH$LINK: NIKKAJI J9.178B -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00355.txt b/NAIST/MSBNK-NAIST-KNA00355.txt index db94e3b77fa..0dc63bd2fa8 100644 --- a/NAIST/MSBNK-NAIST-KNA00355.txt +++ b/NAIST/MSBNK-NAIST-KNA00355.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17196 CH$LINK: KEGG C00152 CH$LINK: KNAPSACK C00001341 CH$LINK: NIKKAJI J9.178B -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00356.txt b/NAIST/MSBNK-NAIST-KNA00356.txt index 7266079df65..f9996c9d621 100644 --- a/NAIST/MSBNK-NAIST-KNA00356.txt +++ b/NAIST/MSBNK-NAIST-KNA00356.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15971 CH$LINK: KEGG C00135 CH$LINK: KNAPSACK C00001363 CH$LINK: NIKKAJI J4.881J -CH$LINK: PUBCHEM 3435 +CH$LINK: PUBCHEM CID:6274 CH$LINK: INCHIKEY HNDVDQJCIGZPNO-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID9023126 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00361.txt b/NAIST/MSBNK-NAIST-KNA00361.txt index bc1f57cb456..1cf6d24ab8e 100644 --- a/NAIST/MSBNK-NAIST-KNA00361.txt +++ b/NAIST/MSBNK-NAIST-KNA00361.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15603 CH$LINK: KEGG C00123 CH$LINK: KNAPSACK C00001377 CH$LINK: NIKKAJI J1.167C -CH$LINK: PUBCHEM 3423 +CH$LINK: PUBCHEM CID:6106 CH$LINK: INCHIKEY ROHFNLRQFUQHCH-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID9023203 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00366.txt b/NAIST/MSBNK-NAIST-KNA00366.txt index ef98d92365b..4c27639176b 100644 --- a/NAIST/MSBNK-NAIST-KNA00366.txt +++ b/NAIST/MSBNK-NAIST-KNA00366.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18021 CH$LINK: KEGG C00074 CH$LINK: KNAPSACK C00000798 CH$LINK: NIKKAJI J9.706C -CH$LINK: PUBCHEM 3374 +CH$LINK: PUBCHEM CID:1005 CH$LINK: INCHIKEY DTBNBXWJWCWCIK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80861797 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00368.txt b/NAIST/MSBNK-NAIST-KNA00368.txt index 76cdbcf0db7..e2c0e348d7e 100644 --- a/NAIST/MSBNK-NAIST-KNA00368.txt +++ b/NAIST/MSBNK-NAIST-KNA00368.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17561 CH$LINK: KEGG C00097 CH$LINK: KNAPSACK C00001351 CH$LINK: NIKKAJI J9.167G -CH$LINK: PUBCHEM 3397 +CH$LINK: PUBCHEM CID:5862 CH$LINK: INCHIKEY XUJNEKJLAYXESH-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID8022876 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00370.txt b/NAIST/MSBNK-NAIST-KNA00370.txt index b4a3c673525..dd54501f2cf 100644 --- a/NAIST/MSBNK-NAIST-KNA00370.txt +++ b/NAIST/MSBNK-NAIST-KNA00370.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17561 CH$LINK: KEGG C00097 CH$LINK: KNAPSACK C00001351 CH$LINK: NIKKAJI J9.167G -CH$LINK: PUBCHEM 3397 +CH$LINK: PUBCHEM CID:5862 CH$LINK: INCHIKEY XUJNEKJLAYXESH-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID8022876 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00372.txt b/NAIST/MSBNK-NAIST-KNA00372.txt index ea513d66cd7..e06c6e97fcb 100644 --- a/NAIST/MSBNK-NAIST-KNA00372.txt +++ b/NAIST/MSBNK-NAIST-KNA00372.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15414 CH$LINK: KEGG C00019 CH$LINK: KNAPSACK C00007347 CH$LINK: NIKKAJI J23.293I -CH$LINK: PUBCHEM 3321 +CH$LINK: PUBCHEM CID:34755 CH$LINK: INCHIKEY MEFKEPWMEQBLKI-AIRLBKTGSA-N CH$LINK: COMPTOX DTXSID6032019 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00373.txt b/NAIST/MSBNK-NAIST-KNA00373.txt index 27a38553c95..6ea14447a22 100644 --- a/NAIST/MSBNK-NAIST-KNA00373.txt +++ b/NAIST/MSBNK-NAIST-KNA00373.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15414 CH$LINK: KEGG C00019 CH$LINK: KNAPSACK C00007347 CH$LINK: NIKKAJI J23.293I -CH$LINK: PUBCHEM 3321 +CH$LINK: PUBCHEM CID:34755 CH$LINK: INCHIKEY MEFKEPWMEQBLKI-AIRLBKTGSA-N CH$LINK: COMPTOX DTXSID6032019 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00374.txt b/NAIST/MSBNK-NAIST-KNA00374.txt index 3eb18f58ee2..bbc32bc30cc 100644 --- a/NAIST/MSBNK-NAIST-KNA00374.txt +++ b/NAIST/MSBNK-NAIST-KNA00374.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15414 CH$LINK: KEGG C00019 CH$LINK: KNAPSACK C00007347 CH$LINK: NIKKAJI J23.293I -CH$LINK: PUBCHEM 3321 +CH$LINK: PUBCHEM CID:34755 CH$LINK: INCHIKEY MEFKEPWMEQBLKI-AIRLBKTGSA-N CH$LINK: COMPTOX DTXSID6032019 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00375.txt b/NAIST/MSBNK-NAIST-KNA00375.txt index 4bc70c02bcb..fdd07e3bfd9 100644 --- a/NAIST/MSBNK-NAIST-KNA00375.txt +++ b/NAIST/MSBNK-NAIST-KNA00375.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15414 CH$LINK: KEGG C00019 CH$LINK: KNAPSACK C00007347 CH$LINK: NIKKAJI J23.293I -CH$LINK: PUBCHEM 3321 +CH$LINK: PUBCHEM CID:34755 CH$LINK: INCHIKEY MEFKEPWMEQBLKI-AIRLBKTGSA-N CH$LINK: COMPTOX DTXSID6032019 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00377.txt b/NAIST/MSBNK-NAIST-KNA00377.txt index b9145a2df59..fe275c357a2 100644 --- a/NAIST/MSBNK-NAIST-KNA00377.txt +++ b/NAIST/MSBNK-NAIST-KNA00377.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17115 CH$LINK: KEGG C00065 CH$LINK: KNAPSACK C00001393 CH$LINK: NIKKAJI J1.195I -CH$LINK: PUBCHEM 3365 +CH$LINK: PUBCHEM CID:5951 CH$LINK: INCHIKEY MTCFGRXMJLQNBG-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID60883230 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00380.txt b/NAIST/MSBNK-NAIST-KNA00380.txt index fa0e76cef4e..cdc2da6651f 100644 --- a/NAIST/MSBNK-NAIST-KNA00380.txt +++ b/NAIST/MSBNK-NAIST-KNA00380.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17053 CH$LINK: KEGG C00049 CH$LINK: KNAPSACK C00001342 CH$LINK: NIKKAJI J9.169C -CH$LINK: PUBCHEM 3351 +CH$LINK: PUBCHEM CID:5960 CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID7022621 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00381.txt b/NAIST/MSBNK-NAIST-KNA00381.txt index 5aacb5fb6a7..528b41f0cf6 100644 --- a/NAIST/MSBNK-NAIST-KNA00381.txt +++ b/NAIST/MSBNK-NAIST-KNA00381.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17053 CH$LINK: KEGG C00049 CH$LINK: KNAPSACK C00001342 CH$LINK: NIKKAJI J9.169C -CH$LINK: PUBCHEM 3351 +CH$LINK: PUBCHEM CID:5960 CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID7022621 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00392.txt b/NAIST/MSBNK-NAIST-KNA00392.txt index ee1d0dda358..c0f68a4a6b3 100644 --- a/NAIST/MSBNK-NAIST-KNA00392.txt +++ b/NAIST/MSBNK-NAIST-KNA00392.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 57-00-1 CH$LINK: CHEBI CHEBI:16919 CH$LINK: KEGG C00300 CH$LINK: NIKKAJI J9.321A -CH$LINK: PUBCHEM 3594 +CH$LINK: PUBCHEM CID:586 CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1040451 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00393.txt b/NAIST/MSBNK-NAIST-KNA00393.txt index 52551a93e77..08fb093e05e 100644 --- a/NAIST/MSBNK-NAIST-KNA00393.txt +++ b/NAIST/MSBNK-NAIST-KNA00393.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 57-00-1 CH$LINK: CHEBI CHEBI:16919 CH$LINK: KEGG C00300 CH$LINK: NIKKAJI J9.321A -CH$LINK: PUBCHEM 3594 +CH$LINK: PUBCHEM CID:586 CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1040451 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00394.txt b/NAIST/MSBNK-NAIST-KNA00394.txt index 8851c6d3439..839e9705938 100644 --- a/NAIST/MSBNK-NAIST-KNA00394.txt +++ b/NAIST/MSBNK-NAIST-KNA00394.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 57-00-1 CH$LINK: CHEBI CHEBI:16919 CH$LINK: KEGG C00300 CH$LINK: NIKKAJI J9.321A -CH$LINK: PUBCHEM 3594 +CH$LINK: PUBCHEM CID:586 CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1040451 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00395.txt b/NAIST/MSBNK-NAIST-KNA00395.txt index b3435f64e3b..1bddc0550d1 100644 --- a/NAIST/MSBNK-NAIST-KNA00395.txt +++ b/NAIST/MSBNK-NAIST-KNA00395.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 57-00-1 CH$LINK: CHEBI CHEBI:16919 CH$LINK: KEGG C00300 CH$LINK: NIKKAJI J9.321A -CH$LINK: PUBCHEM 3594 +CH$LINK: PUBCHEM CID:586 CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1040451 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00404.txt b/NAIST/MSBNK-NAIST-KNA00404.txt index e7f05dc38a7..2de7e8e5e9d 100644 --- a/NAIST/MSBNK-NAIST-KNA00404.txt +++ b/NAIST/MSBNK-NAIST-KNA00404.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 300-84-5 CH$LINK: CHEBI CHEBI:16668 CH$LINK: KEGG C00519 CH$LINK: NIKKAJI J11.604A -CH$LINK: PUBCHEM 3802 +CH$LINK: PUBCHEM CID:107812 CH$LINK: INCHIKEY VVIUBCNYACGLLV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075380 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00405.txt b/NAIST/MSBNK-NAIST-KNA00405.txt index 438e1e55ba0..da6ef60eade 100644 --- a/NAIST/MSBNK-NAIST-KNA00405.txt +++ b/NAIST/MSBNK-NAIST-KNA00405.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 300-84-5 CH$LINK: CHEBI CHEBI:16668 CH$LINK: KEGG C00519 CH$LINK: NIKKAJI J11.604A -CH$LINK: PUBCHEM 3802 +CH$LINK: PUBCHEM CID:107812 CH$LINK: INCHIKEY VVIUBCNYACGLLV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075380 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00406.txt b/NAIST/MSBNK-NAIST-KNA00406.txt index 733dfd60037..a35b47d4104 100644 --- a/NAIST/MSBNK-NAIST-KNA00406.txt +++ b/NAIST/MSBNK-NAIST-KNA00406.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 300-84-5 CH$LINK: CHEBI CHEBI:16668 CH$LINK: KEGG C00519 CH$LINK: NIKKAJI J11.604A -CH$LINK: PUBCHEM 3802 +CH$LINK: PUBCHEM CID:107812 CH$LINK: INCHIKEY VVIUBCNYACGLLV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075380 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00407.txt b/NAIST/MSBNK-NAIST-KNA00407.txt index 642a8c80731..8143619e8d0 100644 --- a/NAIST/MSBNK-NAIST-KNA00407.txt +++ b/NAIST/MSBNK-NAIST-KNA00407.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 300-84-5 CH$LINK: CHEBI CHEBI:16668 CH$LINK: KEGG C00519 CH$LINK: NIKKAJI J11.604A -CH$LINK: PUBCHEM 3802 +CH$LINK: PUBCHEM CID:107812 CH$LINK: INCHIKEY VVIUBCNYACGLLV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075380 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00408.txt b/NAIST/MSBNK-NAIST-KNA00408.txt index 03c2940f816..d07e5aa1f22 100644 --- a/NAIST/MSBNK-NAIST-KNA00408.txt +++ b/NAIST/MSBNK-NAIST-KNA00408.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17588 CH$LINK: KEGG C00155 CH$LINK: KNAPSACK C00001365 CH$LINK: NIKKAJI J228C -CH$LINK: PUBCHEM 3455 +CH$LINK: PUBCHEM CID:91552 CH$LINK: INCHIKEY FFFHZYDWPBMWHY-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID3041039 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00409.txt b/NAIST/MSBNK-NAIST-KNA00409.txt index 05a6cae06cd..7be17c7ef16 100644 --- a/NAIST/MSBNK-NAIST-KNA00409.txt +++ b/NAIST/MSBNK-NAIST-KNA00409.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17588 CH$LINK: KEGG C00155 CH$LINK: KNAPSACK C00001365 CH$LINK: NIKKAJI J228C -CH$LINK: PUBCHEM 3455 +CH$LINK: PUBCHEM CID:91552 CH$LINK: INCHIKEY FFFHZYDWPBMWHY-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID3041039 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00410.txt b/NAIST/MSBNK-NAIST-KNA00410.txt index 64bc2b60a31..a30e9e5a1f2 100644 --- a/NAIST/MSBNK-NAIST-KNA00410.txt +++ b/NAIST/MSBNK-NAIST-KNA00410.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17588 CH$LINK: KEGG C00155 CH$LINK: KNAPSACK C00001365 CH$LINK: NIKKAJI J228C -CH$LINK: PUBCHEM 3455 +CH$LINK: PUBCHEM CID:91552 CH$LINK: INCHIKEY FFFHZYDWPBMWHY-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID3041039 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00412.txt b/NAIST/MSBNK-NAIST-KNA00412.txt index d1b39633f30..996aa93256a 100644 --- a/NAIST/MSBNK-NAIST-KNA00412.txt +++ b/NAIST/MSBNK-NAIST-KNA00412.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16467 CH$LINK: KEGG C00062 CH$LINK: KNAPSACK C00001340 CH$LINK: NIKKAJI J9.182K -CH$LINK: PUBCHEM 3362 +CH$LINK: PUBCHEM CID:6322 CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID6041056 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00413.txt b/NAIST/MSBNK-NAIST-KNA00413.txt index cafccfb7bd1..5ccd7bccc40 100644 --- a/NAIST/MSBNK-NAIST-KNA00413.txt +++ b/NAIST/MSBNK-NAIST-KNA00413.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16467 CH$LINK: KEGG C00062 CH$LINK: KNAPSACK C00001340 CH$LINK: NIKKAJI J9.182K -CH$LINK: PUBCHEM 3362 +CH$LINK: PUBCHEM CID:6322 CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID6041056 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00414.txt b/NAIST/MSBNK-NAIST-KNA00414.txt index f7b77dd968a..4c7a0912eac 100644 --- a/NAIST/MSBNK-NAIST-KNA00414.txt +++ b/NAIST/MSBNK-NAIST-KNA00414.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16467 CH$LINK: KEGG C00062 CH$LINK: KNAPSACK C00001340 CH$LINK: NIKKAJI J9.182K -CH$LINK: PUBCHEM 3362 +CH$LINK: PUBCHEM CID:6322 CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID6041056 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00415.txt b/NAIST/MSBNK-NAIST-KNA00415.txt index fd5f29462b0..39af95d4bfe 100644 --- a/NAIST/MSBNK-NAIST-KNA00415.txt +++ b/NAIST/MSBNK-NAIST-KNA00415.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16467 CH$LINK: KEGG C00062 CH$LINK: KNAPSACK C00001340 CH$LINK: NIKKAJI J9.182K -CH$LINK: PUBCHEM 3362 +CH$LINK: PUBCHEM CID:6322 CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID6041056 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00420.txt b/NAIST/MSBNK-NAIST-KNA00420.txt index d39727b6a74..13d7f7f26f8 100644 --- a/NAIST/MSBNK-NAIST-KNA00420.txt +++ b/NAIST/MSBNK-NAIST-KNA00420.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30887 CH$LINK: KEGG C00311 CH$LINK: KNAPSACK C00001188 CH$LINK: NIKKAJI J95.796H -CH$LINK: PUBCHEM 3605 +CH$LINK: PUBCHEM CID:1198 CH$LINK: INCHIKEY ODBLHEXUDAPZAU-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID60861871 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00421.txt b/NAIST/MSBNK-NAIST-KNA00421.txt index f070150bc31..fb43659afc5 100644 --- a/NAIST/MSBNK-NAIST-KNA00421.txt +++ b/NAIST/MSBNK-NAIST-KNA00421.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30887 CH$LINK: KEGG C00311 CH$LINK: KNAPSACK C00001188 CH$LINK: NIKKAJI J95.796H -CH$LINK: PUBCHEM 3605 +CH$LINK: PUBCHEM CID:1198 CH$LINK: INCHIKEY ODBLHEXUDAPZAU-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID60861871 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00422.txt b/NAIST/MSBNK-NAIST-KNA00422.txt index 917ef4c6137..08681c9fd33 100644 --- a/NAIST/MSBNK-NAIST-KNA00422.txt +++ b/NAIST/MSBNK-NAIST-KNA00422.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30887 CH$LINK: KEGG C00311 CH$LINK: KNAPSACK C00001188 CH$LINK: NIKKAJI J95.796H -CH$LINK: PUBCHEM 3605 +CH$LINK: PUBCHEM CID:1198 CH$LINK: INCHIKEY ODBLHEXUDAPZAU-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID60861871 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00423.txt b/NAIST/MSBNK-NAIST-KNA00423.txt index 8f32c8b56d0..4090854a32f 100644 --- a/NAIST/MSBNK-NAIST-KNA00423.txt +++ b/NAIST/MSBNK-NAIST-KNA00423.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30887 CH$LINK: KEGG C00311 CH$LINK: KNAPSACK C00001188 CH$LINK: NIKKAJI J95.796H -CH$LINK: PUBCHEM 3605 +CH$LINK: PUBCHEM CID:1198 CH$LINK: INCHIKEY ODBLHEXUDAPZAU-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID60861871 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00424.txt b/NAIST/MSBNK-NAIST-KNA00424.txt index eb1d66d31b8..15ea658ef87 100644 --- a/NAIST/MSBNK-NAIST-KNA00424.txt +++ b/NAIST/MSBNK-NAIST-KNA00424.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15729 CH$LINK: KEGG C00077 CH$LINK: KNAPSACK C00001384 CH$LINK: NIKKAJI J9.177D -CH$LINK: PUBCHEM 3377 +CH$LINK: PUBCHEM CID:6262 CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID00883219 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00425.txt b/NAIST/MSBNK-NAIST-KNA00425.txt index c83e2662e3d..9ed465b8312 100644 --- a/NAIST/MSBNK-NAIST-KNA00425.txt +++ b/NAIST/MSBNK-NAIST-KNA00425.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15729 CH$LINK: KEGG C00077 CH$LINK: KNAPSACK C00001384 CH$LINK: NIKKAJI J9.177D -CH$LINK: PUBCHEM 3377 +CH$LINK: PUBCHEM CID:6262 CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID00883219 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00426.txt b/NAIST/MSBNK-NAIST-KNA00426.txt index 3fcfa17709c..121fe8cb78e 100644 --- a/NAIST/MSBNK-NAIST-KNA00426.txt +++ b/NAIST/MSBNK-NAIST-KNA00426.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15729 CH$LINK: KEGG C00077 CH$LINK: KNAPSACK C00001384 CH$LINK: NIKKAJI J9.177D -CH$LINK: PUBCHEM 3377 +CH$LINK: PUBCHEM CID:6262 CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID00883219 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00427.txt b/NAIST/MSBNK-NAIST-KNA00427.txt index c2433cb9e9c..9e18e8f380c 100644 --- a/NAIST/MSBNK-NAIST-KNA00427.txt +++ b/NAIST/MSBNK-NAIST-KNA00427.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:17489 CH$LINK: KEGG C00575 CH$LINK: KNAPSACK C00001497 CH$LINK: NIKKAJI J4.811I -CH$LINK: PUBCHEM 3854 +CH$LINK: PUBCHEM CID:6076 CH$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID8040436 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00428.txt b/NAIST/MSBNK-NAIST-KNA00428.txt index c8492a8873c..9ccc7d4cdef 100644 --- a/NAIST/MSBNK-NAIST-KNA00428.txt +++ b/NAIST/MSBNK-NAIST-KNA00428.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:17489 CH$LINK: KEGG C00575 CH$LINK: KNAPSACK C00001497 CH$LINK: NIKKAJI J4.811I -CH$LINK: PUBCHEM 3854 +CH$LINK: PUBCHEM CID:6076 CH$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID8040436 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00429.txt b/NAIST/MSBNK-NAIST-KNA00429.txt index b34023c2b2c..fdec6478146 100644 --- a/NAIST/MSBNK-NAIST-KNA00429.txt +++ b/NAIST/MSBNK-NAIST-KNA00429.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:17489 CH$LINK: KEGG C00575 CH$LINK: KNAPSACK C00001497 CH$LINK: NIKKAJI J4.811I -CH$LINK: PUBCHEM 3854 +CH$LINK: PUBCHEM CID:6076 CH$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID8040436 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00430.txt b/NAIST/MSBNK-NAIST-KNA00430.txt index a6afb9273c5..831140e28b1 100644 --- a/NAIST/MSBNK-NAIST-KNA00430.txt +++ b/NAIST/MSBNK-NAIST-KNA00430.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:17489 CH$LINK: KEGG C00575 CH$LINK: KNAPSACK C00001497 CH$LINK: NIKKAJI J4.811I -CH$LINK: PUBCHEM 3854 +CH$LINK: PUBCHEM CID:6076 CH$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID8040436 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00431.txt b/NAIST/MSBNK-NAIST-KNA00431.txt index 3929fee4af6..b503cf89d75 100644 --- a/NAIST/MSBNK-NAIST-KNA00431.txt +++ b/NAIST/MSBNK-NAIST-KNA00431.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16040 CH$LINK: KEGG C00380 CH$LINK: KNAPSACK C00001498 CH$LINK: NIKKAJI J9.343B -CH$LINK: PUBCHEM 3670 +CH$LINK: PUBCHEM CID:597 CH$LINK: INCHIKEY OPTASPLRGRRNAP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4044456 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00432.txt b/NAIST/MSBNK-NAIST-KNA00432.txt index 94310e379f3..26d7bbbd0ca 100644 --- a/NAIST/MSBNK-NAIST-KNA00432.txt +++ b/NAIST/MSBNK-NAIST-KNA00432.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16040 CH$LINK: KEGG C00380 CH$LINK: KNAPSACK C00001498 CH$LINK: NIKKAJI J9.343B -CH$LINK: PUBCHEM 3670 +CH$LINK: PUBCHEM CID:597 CH$LINK: INCHIKEY OPTASPLRGRRNAP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4044456 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00433.txt b/NAIST/MSBNK-NAIST-KNA00433.txt index 61b3c7061e4..3806d0f791e 100644 --- a/NAIST/MSBNK-NAIST-KNA00433.txt +++ b/NAIST/MSBNK-NAIST-KNA00433.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16040 CH$LINK: KEGG C00380 CH$LINK: KNAPSACK C00001498 CH$LINK: NIKKAJI J9.343B -CH$LINK: PUBCHEM 3670 +CH$LINK: PUBCHEM CID:597 CH$LINK: INCHIKEY OPTASPLRGRRNAP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4044456 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00434.txt b/NAIST/MSBNK-NAIST-KNA00434.txt index 0680b2ba9ab..c62e55a571d 100644 --- a/NAIST/MSBNK-NAIST-KNA00434.txt +++ b/NAIST/MSBNK-NAIST-KNA00434.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16040 CH$LINK: KEGG C00380 CH$LINK: KNAPSACK C00001498 CH$LINK: NIKKAJI J9.343B -CH$LINK: PUBCHEM 3670 +CH$LINK: PUBCHEM CID:597 CH$LINK: INCHIKEY OPTASPLRGRRNAP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4044456 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00435.txt b/NAIST/MSBNK-NAIST-KNA00435.txt index 8c4b1acc39d..a823a2effc2 100644 --- a/NAIST/MSBNK-NAIST-KNA00435.txt +++ b/NAIST/MSBNK-NAIST-KNA00435.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30754 CH$LINK: KEGG C00108 CH$LINK: KNAPSACK C00007382 CH$LINK: NIKKAJI J2.912B -CH$LINK: PUBCHEM 3408 +CH$LINK: PUBCHEM CID:227 CH$LINK: INCHIKEY RWZYAGGXGHYGMB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8020094 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00436.txt b/NAIST/MSBNK-NAIST-KNA00436.txt index 37066148ba7..c5163129da5 100644 --- a/NAIST/MSBNK-NAIST-KNA00436.txt +++ b/NAIST/MSBNK-NAIST-KNA00436.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30754 CH$LINK: KEGG C00108 CH$LINK: KNAPSACK C00007382 CH$LINK: NIKKAJI J2.912B -CH$LINK: PUBCHEM 3408 +CH$LINK: PUBCHEM CID:227 CH$LINK: INCHIKEY RWZYAGGXGHYGMB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8020094 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00437.txt b/NAIST/MSBNK-NAIST-KNA00437.txt index 0d33ef96ba4..2c90ef9970d 100644 --- a/NAIST/MSBNK-NAIST-KNA00437.txt +++ b/NAIST/MSBNK-NAIST-KNA00437.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30754 CH$LINK: KEGG C00108 CH$LINK: KNAPSACK C00007382 CH$LINK: NIKKAJI J2.912B -CH$LINK: PUBCHEM 3408 +CH$LINK: PUBCHEM CID:227 CH$LINK: INCHIKEY RWZYAGGXGHYGMB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8020094 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00438.txt b/NAIST/MSBNK-NAIST-KNA00438.txt index 3c33edb9c43..34fc01c9236 100644 --- a/NAIST/MSBNK-NAIST-KNA00438.txt +++ b/NAIST/MSBNK-NAIST-KNA00438.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30754 CH$LINK: KEGG C00108 CH$LINK: KNAPSACK C00007382 CH$LINK: NIKKAJI J2.912B -CH$LINK: PUBCHEM 3408 +CH$LINK: PUBCHEM CID:227 CH$LINK: INCHIKEY RWZYAGGXGHYGMB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8020094 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00439.txt b/NAIST/MSBNK-NAIST-KNA00439.txt index 1f3cf1c46ac..2366e43b884 100644 --- a/NAIST/MSBNK-NAIST-KNA00439.txt +++ b/NAIST/MSBNK-NAIST-KNA00439.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16349 CH$LINK: KEGG C00327 CH$LINK: KNAPSACK C00001348 CH$LINK: NIKKAJI J5.711H -CH$LINK: PUBCHEM 3621 +CH$LINK: PUBCHEM CID:9750 CH$LINK: INCHIKEY RHGKLRLOHDJJDR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID80883373 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00440.txt b/NAIST/MSBNK-NAIST-KNA00440.txt index 9e626ad8e5f..7225036e209 100644 --- a/NAIST/MSBNK-NAIST-KNA00440.txt +++ b/NAIST/MSBNK-NAIST-KNA00440.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16349 CH$LINK: KEGG C00327 CH$LINK: KNAPSACK C00001348 CH$LINK: NIKKAJI J5.711H -CH$LINK: PUBCHEM 3621 +CH$LINK: PUBCHEM CID:9750 CH$LINK: INCHIKEY RHGKLRLOHDJJDR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID80883373 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00441.txt b/NAIST/MSBNK-NAIST-KNA00441.txt index c8616b515cc..338011a737d 100644 --- a/NAIST/MSBNK-NAIST-KNA00441.txt +++ b/NAIST/MSBNK-NAIST-KNA00441.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16349 CH$LINK: KEGG C00327 CH$LINK: KNAPSACK C00001348 CH$LINK: NIKKAJI J5.711H -CH$LINK: PUBCHEM 3621 +CH$LINK: PUBCHEM CID:9750 CH$LINK: INCHIKEY RHGKLRLOHDJJDR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID80883373 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00442.txt b/NAIST/MSBNK-NAIST-KNA00442.txt index a225d2ff339..69805355c6c 100644 --- a/NAIST/MSBNK-NAIST-KNA00442.txt +++ b/NAIST/MSBNK-NAIST-KNA00442.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16349 CH$LINK: KEGG C00327 CH$LINK: KNAPSACK C00001348 CH$LINK: NIKKAJI J5.711H -CH$LINK: PUBCHEM 3621 +CH$LINK: PUBCHEM CID:9750 CH$LINK: INCHIKEY RHGKLRLOHDJJDR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID80883373 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00443.txt b/NAIST/MSBNK-NAIST-KNA00443.txt index f6c8a5c2e0f..381c2489e32 100644 --- a/NAIST/MSBNK-NAIST-KNA00443.txt +++ b/NAIST/MSBNK-NAIST-KNA00443.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16708 CH$LINK: KEGG C00147 CH$LINK: KNAPSACK C00001490 CH$LINK: NIKKAJI J5.257D -CH$LINK: PUBCHEM 3447 +CH$LINK: PUBCHEM CID:190 CH$LINK: INCHIKEY GFFGJBXGBJISGV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022557 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00444.txt b/NAIST/MSBNK-NAIST-KNA00444.txt index 12e3d3fb0b5..3b8c7e736ef 100644 --- a/NAIST/MSBNK-NAIST-KNA00444.txt +++ b/NAIST/MSBNK-NAIST-KNA00444.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16708 CH$LINK: KEGG C00147 CH$LINK: KNAPSACK C00001490 CH$LINK: NIKKAJI J5.257D -CH$LINK: PUBCHEM 3447 +CH$LINK: PUBCHEM CID:190 CH$LINK: INCHIKEY GFFGJBXGBJISGV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022557 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00445.txt b/NAIST/MSBNK-NAIST-KNA00445.txt index b6add4ca0d0..3c90238f4bc 100644 --- a/NAIST/MSBNK-NAIST-KNA00445.txt +++ b/NAIST/MSBNK-NAIST-KNA00445.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16708 CH$LINK: KEGG C00147 CH$LINK: KNAPSACK C00001490 CH$LINK: NIKKAJI J5.257D -CH$LINK: PUBCHEM 3447 +CH$LINK: PUBCHEM CID:190 CH$LINK: INCHIKEY GFFGJBXGBJISGV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022557 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00447.txt b/NAIST/MSBNK-NAIST-KNA00447.txt index b24727a8d3a..3efb5f69076 100644 --- a/NAIST/MSBNK-NAIST-KNA00447.txt +++ b/NAIST/MSBNK-NAIST-KNA00447.txt @@ -22,7 +22,7 @@ CH$LINK: CHEBI CHEBI:16027 CH$LINK: KEGG C00020 CH$LINK: KNAPSACK C00019347 CH$LINK: NIKKAJI J4.814C -CH$LINK: PUBCHEM 3322 +CH$LINK: PUBCHEM CID:6083 CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID5022560 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00448.txt b/NAIST/MSBNK-NAIST-KNA00448.txt index d2c8de122bc..7a0205f0500 100644 --- a/NAIST/MSBNK-NAIST-KNA00448.txt +++ b/NAIST/MSBNK-NAIST-KNA00448.txt @@ -21,7 +21,7 @@ CH$LINK: CHEBI CHEBI:16027 CH$LINK: KEGG C00020 CH$LINK: KNAPSACK C00019347 CH$LINK: NIKKAJI J4.814C -CH$LINK: PUBCHEM 3322 +CH$LINK: PUBCHEM CID:6083 CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID5022560 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00449.txt b/NAIST/MSBNK-NAIST-KNA00449.txt index 705d05f04c9..547de32c908 100644 --- a/NAIST/MSBNK-NAIST-KNA00449.txt +++ b/NAIST/MSBNK-NAIST-KNA00449.txt @@ -21,7 +21,7 @@ CH$LINK: CHEBI CHEBI:16027 CH$LINK: KEGG C00020 CH$LINK: KNAPSACK C00019347 CH$LINK: NIKKAJI J4.814C -CH$LINK: PUBCHEM 3322 +CH$LINK: PUBCHEM CID:6083 CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID5022560 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00450.txt b/NAIST/MSBNK-NAIST-KNA00450.txt index 30bbc95df49..2da17462ee4 100644 --- a/NAIST/MSBNK-NAIST-KNA00450.txt +++ b/NAIST/MSBNK-NAIST-KNA00450.txt @@ -21,7 +21,7 @@ CH$LINK: CHEBI CHEBI:16027 CH$LINK: KEGG C00020 CH$LINK: KNAPSACK C00019347 CH$LINK: NIKKAJI J4.814C -CH$LINK: PUBCHEM 3322 +CH$LINK: PUBCHEM CID:6083 CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID5022560 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00455.txt b/NAIST/MSBNK-NAIST-KNA00455.txt index 1a04c628509..c3115542d89 100644 --- a/NAIST/MSBNK-NAIST-KNA00455.txt +++ b/NAIST/MSBNK-NAIST-KNA00455.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17203 CH$LINK: KEGG C00148 CH$LINK: KNAPSACK C00001388 CH$LINK: NIKKAJI J9.117K -CH$LINK: PUBCHEM 3448 +CH$LINK: PUBCHEM CID:145742 CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5044021 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00456.txt b/NAIST/MSBNK-NAIST-KNA00456.txt index 3b2f574f544..1e328099416 100644 --- a/NAIST/MSBNK-NAIST-KNA00456.txt +++ b/NAIST/MSBNK-NAIST-KNA00456.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17203 CH$LINK: KEGG C00148 CH$LINK: KNAPSACK C00001388 CH$LINK: NIKKAJI J9.117K -CH$LINK: PUBCHEM 3448 +CH$LINK: PUBCHEM CID:145742 CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5044021 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00457.txt b/NAIST/MSBNK-NAIST-KNA00457.txt index a3f5debdad2..ac72e74c4ad 100644 --- a/NAIST/MSBNK-NAIST-KNA00457.txt +++ b/NAIST/MSBNK-NAIST-KNA00457.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17203 CH$LINK: KEGG C00148 CH$LINK: KNAPSACK C00001388 CH$LINK: NIKKAJI J9.117K -CH$LINK: PUBCHEM 3448 +CH$LINK: PUBCHEM CID:145742 CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5044021 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00458.txt b/NAIST/MSBNK-NAIST-KNA00458.txt index b1c9ea6c0a6..9cfbd159e9d 100644 --- a/NAIST/MSBNK-NAIST-KNA00458.txt +++ b/NAIST/MSBNK-NAIST-KNA00458.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17203 CH$LINK: KEGG C00148 CH$LINK: KNAPSACK C00001388 CH$LINK: NIKKAJI J9.117K -CH$LINK: PUBCHEM 3448 +CH$LINK: PUBCHEM CID:145742 CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5044021 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00461.txt b/NAIST/MSBNK-NAIST-KNA00461.txt index 1d31afcc336..be934855ddc 100644 --- a/NAIST/MSBNK-NAIST-KNA00461.txt +++ b/NAIST/MSBNK-NAIST-KNA00461.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16610 CH$LINK: KEGG C00315 CH$LINK: KNAPSACK C00001431 CH$LINK: NIKKAJI J10.054D -CH$LINK: PUBCHEM 3609 +CH$LINK: PUBCHEM CID:1102 CH$LINK: INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4036645 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00463.txt b/NAIST/MSBNK-NAIST-KNA00463.txt index b441dbe5600..b8d0f99c670 100644 --- a/NAIST/MSBNK-NAIST-KNA00463.txt +++ b/NAIST/MSBNK-NAIST-KNA00463.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15746 CH$LINK: KEGG C00750 CH$LINK: KNAPSACK C00001432 CH$LINK: NIKKAJI J5.246I -CH$LINK: PUBCHEM 4012 +CH$LINK: PUBCHEM CID:1103 CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9058781 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00464.txt b/NAIST/MSBNK-NAIST-KNA00464.txt index 23a48a4538b..501c65068ab 100644 --- a/NAIST/MSBNK-NAIST-KNA00464.txt +++ b/NAIST/MSBNK-NAIST-KNA00464.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15746 CH$LINK: KEGG C00750 CH$LINK: KNAPSACK C00001432 CH$LINK: NIKKAJI J5.246I -CH$LINK: PUBCHEM 4012 +CH$LINK: PUBCHEM CID:1103 CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9058781 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00465.txt b/NAIST/MSBNK-NAIST-KNA00465.txt index 0422728e3e4..0e4526b80bd 100644 --- a/NAIST/MSBNK-NAIST-KNA00465.txt +++ b/NAIST/MSBNK-NAIST-KNA00465.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15746 CH$LINK: KEGG C00750 CH$LINK: KNAPSACK C00001432 CH$LINK: NIKKAJI J5.246I -CH$LINK: PUBCHEM 4012 +CH$LINK: PUBCHEM CID:1103 CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9058781 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00466.txt b/NAIST/MSBNK-NAIST-KNA00466.txt index 4867e1feb44..50e69775b22 100644 --- a/NAIST/MSBNK-NAIST-KNA00466.txt +++ b/NAIST/MSBNK-NAIST-KNA00466.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15746 CH$LINK: KEGG C00750 CH$LINK: KNAPSACK C00001432 CH$LINK: NIKKAJI J5.246I -CH$LINK: PUBCHEM 4012 +CH$LINK: PUBCHEM CID:1103 CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9058781 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00471.txt b/NAIST/MSBNK-NAIST-KNA00471.txt index 765848a1cb6..bd2cfcefd8d 100644 --- a/NAIST/MSBNK-NAIST-KNA00471.txt +++ b/NAIST/MSBNK-NAIST-KNA00471.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17368 CH$LINK: KEGG C00262 CH$LINK: KNAPSACK C00001502 CH$LINK: NIKKAJI J1.934H -CH$LINK: PUBCHEM 3560 +CH$LINK: PUBCHEM CID:135398638 CH$LINK: INCHIKEY FDGQSTZJBFJUBT-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8045983 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00472.txt b/NAIST/MSBNK-NAIST-KNA00472.txt index 9114ffde3b7..fc9b1b8442a 100644 --- a/NAIST/MSBNK-NAIST-KNA00472.txt +++ b/NAIST/MSBNK-NAIST-KNA00472.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17368 CH$LINK: KEGG C00262 CH$LINK: KNAPSACK C00001502 CH$LINK: NIKKAJI J1.934H -CH$LINK: PUBCHEM 3560 +CH$LINK: PUBCHEM CID:135398638 CH$LINK: INCHIKEY FDGQSTZJBFJUBT-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8045983 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00473.txt b/NAIST/MSBNK-NAIST-KNA00473.txt index e1efff06f5c..f97125ebd49 100644 --- a/NAIST/MSBNK-NAIST-KNA00473.txt +++ b/NAIST/MSBNK-NAIST-KNA00473.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17368 CH$LINK: KEGG C00262 CH$LINK: KNAPSACK C00001502 CH$LINK: NIKKAJI J1.934H -CH$LINK: PUBCHEM 3560 +CH$LINK: PUBCHEM CID:135398638 CH$LINK: INCHIKEY FDGQSTZJBFJUBT-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8045983 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00476.txt b/NAIST/MSBNK-NAIST-KNA00476.txt index fd5dd6299d7..4ad76b70fb5 100644 --- a/NAIST/MSBNK-NAIST-KNA00476.txt +++ b/NAIST/MSBNK-NAIST-KNA00476.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17115 CH$LINK: KEGG C00065 CH$LINK: KNAPSACK C00001393 CH$LINK: NIKKAJI J1.195I -CH$LINK: PUBCHEM 3365 +CH$LINK: PUBCHEM CID:5951 CH$LINK: INCHIKEY MTCFGRXMJLQNBG-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID60883230 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00479.txt b/NAIST/MSBNK-NAIST-KNA00479.txt index 086605b8041..2777ebf3903 100644 --- a/NAIST/MSBNK-NAIST-KNA00479.txt +++ b/NAIST/MSBNK-NAIST-KNA00479.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 107-35-7 CH$LINK: CHEBI CHEBI:15891 CH$LINK: KEGG C00245 CH$LINK: NIKKAJI J5.056C -CH$LINK: PUBCHEM 3544 +CH$LINK: PUBCHEM CID:1123 CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021304 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00480.txt b/NAIST/MSBNK-NAIST-KNA00480.txt index ecb4692de08..0c060c72b4f 100644 --- a/NAIST/MSBNK-NAIST-KNA00480.txt +++ b/NAIST/MSBNK-NAIST-KNA00480.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 107-35-7 CH$LINK: CHEBI CHEBI:15891 CH$LINK: KEGG C00245 CH$LINK: NIKKAJI J5.056C -CH$LINK: PUBCHEM 3544 +CH$LINK: PUBCHEM CID:1123 CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021304 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00481.txt b/NAIST/MSBNK-NAIST-KNA00481.txt index 7f554072d6e..740ae51c33d 100644 --- a/NAIST/MSBNK-NAIST-KNA00481.txt +++ b/NAIST/MSBNK-NAIST-KNA00481.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 107-35-7 CH$LINK: CHEBI CHEBI:15891 CH$LINK: KEGG C00245 CH$LINK: NIKKAJI J5.056C -CH$LINK: PUBCHEM 3544 +CH$LINK: PUBCHEM CID:1123 CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021304 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00482.txt b/NAIST/MSBNK-NAIST-KNA00482.txt index 2c0fc511d4f..021526ad201 100644 --- a/NAIST/MSBNK-NAIST-KNA00482.txt +++ b/NAIST/MSBNK-NAIST-KNA00482.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 107-35-7 CH$LINK: CHEBI CHEBI:15891 CH$LINK: KEGG C00245 CH$LINK: NIKKAJI J5.056C -CH$LINK: PUBCHEM 3544 +CH$LINK: PUBCHEM CID:1123 CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021304 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00483.txt b/NAIST/MSBNK-NAIST-KNA00483.txt index 9cc4d24adea..48806b693ab 100644 --- a/NAIST/MSBNK-NAIST-KNA00483.txt +++ b/NAIST/MSBNK-NAIST-KNA00483.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17196 CH$LINK: KEGG C00152 CH$LINK: KNAPSACK C00001341 CH$LINK: NIKKAJI J9.178B -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00484.txt b/NAIST/MSBNK-NAIST-KNA00484.txt index 3d8575179d9..80daf80946b 100644 --- a/NAIST/MSBNK-NAIST-KNA00484.txt +++ b/NAIST/MSBNK-NAIST-KNA00484.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17196 CH$LINK: KEGG C00152 CH$LINK: KNAPSACK C00001341 CH$LINK: NIKKAJI J9.178B -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00485.txt b/NAIST/MSBNK-NAIST-KNA00485.txt index 1032d9b38e7..96334ba1ad5 100644 --- a/NAIST/MSBNK-NAIST-KNA00485.txt +++ b/NAIST/MSBNK-NAIST-KNA00485.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17196 CH$LINK: KEGG C00152 CH$LINK: KNAPSACK C00001341 CH$LINK: NIKKAJI J9.178B -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00486.txt b/NAIST/MSBNK-NAIST-KNA00486.txt index 76030166d14..8f0fb7b696b 100644 --- a/NAIST/MSBNK-NAIST-KNA00486.txt +++ b/NAIST/MSBNK-NAIST-KNA00486.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17196 CH$LINK: KEGG C00152 CH$LINK: KNAPSACK C00001341 CH$LINK: NIKKAJI J9.178B -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00487.txt b/NAIST/MSBNK-NAIST-KNA00487.txt index f73bafaacff..3bfc6a30bd3 100644 --- a/NAIST/MSBNK-NAIST-KNA00487.txt +++ b/NAIST/MSBNK-NAIST-KNA00487.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17053 CH$LINK: KEGG C00049 CH$LINK: KNAPSACK C00001342 CH$LINK: NIKKAJI J9.169C -CH$LINK: PUBCHEM 3351 +CH$LINK: PUBCHEM CID:5960 CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID7022621 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00488.txt b/NAIST/MSBNK-NAIST-KNA00488.txt index 0ecea3b3638..b2fccb0a967 100644 --- a/NAIST/MSBNK-NAIST-KNA00488.txt +++ b/NAIST/MSBNK-NAIST-KNA00488.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17053 CH$LINK: KEGG C00049 CH$LINK: KNAPSACK C00001342 CH$LINK: NIKKAJI J9.169C -CH$LINK: PUBCHEM 3351 +CH$LINK: PUBCHEM CID:5960 CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID7022621 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00489.txt b/NAIST/MSBNK-NAIST-KNA00489.txt index 11829a7398a..c7e571941d6 100644 --- a/NAIST/MSBNK-NAIST-KNA00489.txt +++ b/NAIST/MSBNK-NAIST-KNA00489.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17053 CH$LINK: KEGG C00049 CH$LINK: KNAPSACK C00001342 CH$LINK: NIKKAJI J9.169C -CH$LINK: PUBCHEM 3351 +CH$LINK: PUBCHEM CID:5960 CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID7022621 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00491.txt b/NAIST/MSBNK-NAIST-KNA00491.txt index d918a2950c5..c86b18f67f9 100644 --- a/NAIST/MSBNK-NAIST-KNA00491.txt +++ b/NAIST/MSBNK-NAIST-KNA00491.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18050 CH$LINK: KEGG C00064 CH$LINK: KNAPSACK C00001359 CH$LINK: NIKKAJI J9.170G -CH$LINK: PUBCHEM 3364 +CH$LINK: PUBCHEM CID:5961 CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID1023100 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00492.txt b/NAIST/MSBNK-NAIST-KNA00492.txt index 78bc329c4ff..70a75eb8b3e 100644 --- a/NAIST/MSBNK-NAIST-KNA00492.txt +++ b/NAIST/MSBNK-NAIST-KNA00492.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18050 CH$LINK: KEGG C00064 CH$LINK: KNAPSACK C00001359 CH$LINK: NIKKAJI J9.170G -CH$LINK: PUBCHEM 3364 +CH$LINK: PUBCHEM CID:5961 CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID1023100 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00493.txt b/NAIST/MSBNK-NAIST-KNA00493.txt index afb68f0716e..c735bd25bb4 100644 --- a/NAIST/MSBNK-NAIST-KNA00493.txt +++ b/NAIST/MSBNK-NAIST-KNA00493.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18050 CH$LINK: KEGG C00064 CH$LINK: KNAPSACK C00001359 CH$LINK: NIKKAJI J9.170G -CH$LINK: PUBCHEM 3364 +CH$LINK: PUBCHEM CID:5961 CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID1023100 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00495.txt b/NAIST/MSBNK-NAIST-KNA00495.txt index e4c6802f363..72a1a99f972 100644 --- a/NAIST/MSBNK-NAIST-KNA00495.txt +++ b/NAIST/MSBNK-NAIST-KNA00495.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16015 CH$LINK: KEGG C00025 CH$LINK: KNAPSACK C00001358 CH$LINK: NIKKAJI J9.171E -CH$LINK: PUBCHEM 3327 +CH$LINK: PUBCHEM CID:33032 CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5020659 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00497.txt b/NAIST/MSBNK-NAIST-KNA00497.txt index 89a00864fd6..6f03433c24a 100644 --- a/NAIST/MSBNK-NAIST-KNA00497.txt +++ b/NAIST/MSBNK-NAIST-KNA00497.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16015 CH$LINK: KEGG C00025 CH$LINK: KNAPSACK C00001358 CH$LINK: NIKKAJI J9.171E -CH$LINK: PUBCHEM 3327 +CH$LINK: PUBCHEM CID:33032 CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5020659 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00499.txt b/NAIST/MSBNK-NAIST-KNA00499.txt index e73ae06078b..e2cb6abc445 100644 --- a/NAIST/MSBNK-NAIST-KNA00499.txt +++ b/NAIST/MSBNK-NAIST-KNA00499.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15971 CH$LINK: KEGG C00135 CH$LINK: KNAPSACK C00001363 CH$LINK: NIKKAJI J4.881J -CH$LINK: PUBCHEM 3435 +CH$LINK: PUBCHEM CID:6274 CH$LINK: INCHIKEY HNDVDQJCIGZPNO-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID9023126 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00500.txt b/NAIST/MSBNK-NAIST-KNA00500.txt index 2b1f71b651d..a36d5a01f54 100644 --- a/NAIST/MSBNK-NAIST-KNA00500.txt +++ b/NAIST/MSBNK-NAIST-KNA00500.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15971 CH$LINK: KEGG C00135 CH$LINK: KNAPSACK C00001363 CH$LINK: NIKKAJI J4.881J -CH$LINK: PUBCHEM 3435 +CH$LINK: PUBCHEM CID:6274 CH$LINK: INCHIKEY HNDVDQJCIGZPNO-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID9023126 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00503.txt b/NAIST/MSBNK-NAIST-KNA00503.txt index 00965908605..af5ae51dd9c 100644 --- a/NAIST/MSBNK-NAIST-KNA00503.txt +++ b/NAIST/MSBNK-NAIST-KNA00503.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:16467 CH$LINK: KEGG C00062 CH$LINK: KNAPSACK C00001340 CH$LINK: NIKKAJI J9.182K -CH$LINK: PUBCHEM 3362 +CH$LINK: PUBCHEM CID:6322 CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID6041056 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00505.txt b/NAIST/MSBNK-NAIST-KNA00505.txt index 478cb54961a..d9a2f4a6cfb 100644 --- a/NAIST/MSBNK-NAIST-KNA00505.txt +++ b/NAIST/MSBNK-NAIST-KNA00505.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16467 CH$LINK: KEGG C00062 CH$LINK: KNAPSACK C00001340 CH$LINK: NIKKAJI J9.182K -CH$LINK: PUBCHEM 3362 +CH$LINK: PUBCHEM CID:6322 CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID6041056 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00506.txt b/NAIST/MSBNK-NAIST-KNA00506.txt index 44ed63745fb..79efa7ce1f6 100644 --- a/NAIST/MSBNK-NAIST-KNA00506.txt +++ b/NAIST/MSBNK-NAIST-KNA00506.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16467 CH$LINK: KEGG C00062 CH$LINK: KNAPSACK C00001340 CH$LINK: NIKKAJI J9.182K -CH$LINK: PUBCHEM 3362 +CH$LINK: PUBCHEM CID:6322 CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID6041056 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00511.txt b/NAIST/MSBNK-NAIST-KNA00511.txt index 872b434cc4b..ddde64c360f 100644 --- a/NAIST/MSBNK-NAIST-KNA00511.txt +++ b/NAIST/MSBNK-NAIST-KNA00511.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 305-84-0 CH$LINK: CHEBI CHEBI:15727 CH$LINK: KEGG C00386 CH$LINK: NIKKAJI J5.496H -CH$LINK: PUBCHEM 3676 +CH$LINK: PUBCHEM CID:439224 CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID80879594 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00512.txt b/NAIST/MSBNK-NAIST-KNA00512.txt index b228e137d39..34520f98b41 100644 --- a/NAIST/MSBNK-NAIST-KNA00512.txt +++ b/NAIST/MSBNK-NAIST-KNA00512.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 305-84-0 CH$LINK: CHEBI CHEBI:15727 CH$LINK: KEGG C00386 CH$LINK: NIKKAJI J5.496H -CH$LINK: PUBCHEM 3676 +CH$LINK: PUBCHEM CID:439224 CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID80879594 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00513.txt b/NAIST/MSBNK-NAIST-KNA00513.txt index 0ab27dac9f6..46b6e6254e1 100644 --- a/NAIST/MSBNK-NAIST-KNA00513.txt +++ b/NAIST/MSBNK-NAIST-KNA00513.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 305-84-0 CH$LINK: CHEBI CHEBI:15727 CH$LINK: KEGG C00386 CH$LINK: NIKKAJI J5.496H -CH$LINK: PUBCHEM 3676 +CH$LINK: PUBCHEM CID:439224 CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID80879594 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00514.txt b/NAIST/MSBNK-NAIST-KNA00514.txt index bfb0ccdd5eb..36d1f073322 100644 --- a/NAIST/MSBNK-NAIST-KNA00514.txt +++ b/NAIST/MSBNK-NAIST-KNA00514.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 305-84-0 CH$LINK: CHEBI CHEBI:15727 CH$LINK: KEGG C00386 CH$LINK: NIKKAJI J5.496H -CH$LINK: PUBCHEM 3676 +CH$LINK: PUBCHEM CID:439224 CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID80879594 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00515.txt b/NAIST/MSBNK-NAIST-KNA00515.txt index 8e0b5a22bfb..0c1e5020291 100644 --- a/NAIST/MSBNK-NAIST-KNA00515.txt +++ b/NAIST/MSBNK-NAIST-KNA00515.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16704 CH$LINK: KEGG C00299 CH$LINK: KNAPSACK C00019674 CH$LINK: NIKKAJI J4.593D -CH$LINK: PUBCHEM 3593 +CH$LINK: PUBCHEM CID:6029 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00516.txt b/NAIST/MSBNK-NAIST-KNA00516.txt index 3a786f6875d..3999ab63d51 100644 --- a/NAIST/MSBNK-NAIST-KNA00516.txt +++ b/NAIST/MSBNK-NAIST-KNA00516.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16704 CH$LINK: KEGG C00299 CH$LINK: KNAPSACK C00019674 CH$LINK: NIKKAJI J4.593D -CH$LINK: PUBCHEM 3593 +CH$LINK: PUBCHEM CID:6029 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00517.txt b/NAIST/MSBNK-NAIST-KNA00517.txt index 0695a5ea6dd..529dea94dff 100644 --- a/NAIST/MSBNK-NAIST-KNA00517.txt +++ b/NAIST/MSBNK-NAIST-KNA00517.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16704 CH$LINK: KEGG C00299 CH$LINK: KNAPSACK C00019674 CH$LINK: NIKKAJI J4.593D -CH$LINK: PUBCHEM 3593 +CH$LINK: PUBCHEM CID:6029 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00518.txt b/NAIST/MSBNK-NAIST-KNA00518.txt index 8346039e748..df77a0b3819 100644 --- a/NAIST/MSBNK-NAIST-KNA00518.txt +++ b/NAIST/MSBNK-NAIST-KNA00518.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16704 CH$LINK: KEGG C00299 CH$LINK: KNAPSACK C00019674 CH$LINK: NIKKAJI J4.593D -CH$LINK: PUBCHEM 3593 +CH$LINK: PUBCHEM CID:6029 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00519.txt b/NAIST/MSBNK-NAIST-KNA00519.txt index 62ff797def1..bca4538d15b 100644 --- a/NAIST/MSBNK-NAIST-KNA00519.txt +++ b/NAIST/MSBNK-NAIST-KNA00519.txt @@ -20,7 +20,7 @@ CH$LINK: CHEBI CHEBI:16856 CH$LINK: KEGG C00051 CH$LINK: KNAPSACK C00001518 CH$LINK: NIKKAJI J10.686K -CH$LINK: PUBCHEM 3353 +CH$LINK: PUBCHEM CID:124886 CH$LINK: INCHIKEY RWSXRVCMGQZWBV-WDSKDSINSA-N CH$LINK: COMPTOX DTXSID6023101 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00520.txt b/NAIST/MSBNK-NAIST-KNA00520.txt index fcdac742b21..b767dfce0c2 100644 --- a/NAIST/MSBNK-NAIST-KNA00520.txt +++ b/NAIST/MSBNK-NAIST-KNA00520.txt @@ -20,7 +20,7 @@ CH$LINK: CHEBI CHEBI:16856 CH$LINK: KEGG C00051 CH$LINK: KNAPSACK C00001518 CH$LINK: NIKKAJI J10.686K -CH$LINK: PUBCHEM 3353 +CH$LINK: PUBCHEM CID:124886 CH$LINK: INCHIKEY RWSXRVCMGQZWBV-WDSKDSINSA-N CH$LINK: COMPTOX DTXSID6023101 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00521.txt b/NAIST/MSBNK-NAIST-KNA00521.txt index 0c8073080e0..71d1c654a1b 100644 --- a/NAIST/MSBNK-NAIST-KNA00521.txt +++ b/NAIST/MSBNK-NAIST-KNA00521.txt @@ -20,7 +20,7 @@ CH$LINK: CHEBI CHEBI:16856 CH$LINK: KEGG C00051 CH$LINK: KNAPSACK C00001518 CH$LINK: NIKKAJI J10.686K -CH$LINK: PUBCHEM 3353 +CH$LINK: PUBCHEM CID:124886 CH$LINK: INCHIKEY RWSXRVCMGQZWBV-WDSKDSINSA-N CH$LINK: COMPTOX DTXSID6023101 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00522.txt b/NAIST/MSBNK-NAIST-KNA00522.txt index c2b05b81b35..1ed2fcf3649 100644 --- a/NAIST/MSBNK-NAIST-KNA00522.txt +++ b/NAIST/MSBNK-NAIST-KNA00522.txt @@ -20,7 +20,7 @@ CH$LINK: CHEBI CHEBI:16856 CH$LINK: KEGG C00051 CH$LINK: KNAPSACK C00001518 CH$LINK: NIKKAJI J10.686K -CH$LINK: PUBCHEM 3353 +CH$LINK: PUBCHEM CID:124886 CH$LINK: INCHIKEY RWSXRVCMGQZWBV-WDSKDSINSA-N CH$LINK: COMPTOX DTXSID6023101 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00523.txt b/NAIST/MSBNK-NAIST-KNA00523.txt index f89774c6647..017fb9b7ba9 100644 --- a/NAIST/MSBNK-NAIST-KNA00523.txt +++ b/NAIST/MSBNK-NAIST-KNA00523.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15741 CH$LINK: KEGG C00042 CH$LINK: KNAPSACK C00001205 CH$LINK: NIKKAJI J2.879G -CH$LINK: PUBCHEM 3344 +CH$LINK: PUBCHEM CID:1110 CH$LINK: INCHIKEY KDYFGRWQOYBRFD-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6023602 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00524.txt b/NAIST/MSBNK-NAIST-KNA00524.txt index 8361867cade..7e7a080626b 100644 --- a/NAIST/MSBNK-NAIST-KNA00524.txt +++ b/NAIST/MSBNK-NAIST-KNA00524.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15741 CH$LINK: KEGG C00042 CH$LINK: KNAPSACK C00001205 CH$LINK: NIKKAJI J2.879G -CH$LINK: PUBCHEM 3344 +CH$LINK: PUBCHEM CID:1110 CH$LINK: INCHIKEY KDYFGRWQOYBRFD-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6023602 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00525.txt b/NAIST/MSBNK-NAIST-KNA00525.txt index e20c6b2579a..4f43589350b 100644 --- a/NAIST/MSBNK-NAIST-KNA00525.txt +++ b/NAIST/MSBNK-NAIST-KNA00525.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15741 CH$LINK: KEGG C00042 CH$LINK: KNAPSACK C00001205 CH$LINK: NIKKAJI J2.879G -CH$LINK: PUBCHEM 3344 +CH$LINK: PUBCHEM CID:1110 CH$LINK: INCHIKEY KDYFGRWQOYBRFD-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6023602 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00526.txt b/NAIST/MSBNK-NAIST-KNA00526.txt index c541e126fca..588e009a0ab 100644 --- a/NAIST/MSBNK-NAIST-KNA00526.txt +++ b/NAIST/MSBNK-NAIST-KNA00526.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15741 CH$LINK: KEGG C00042 CH$LINK: KNAPSACK C00001205 CH$LINK: NIKKAJI J2.879G -CH$LINK: PUBCHEM 3344 +CH$LINK: PUBCHEM CID:1110 CH$LINK: INCHIKEY KDYFGRWQOYBRFD-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6023602 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00527.txt b/NAIST/MSBNK-NAIST-KNA00527.txt index ddf0e85f6cc..41fbd07ac6c 100644 --- a/NAIST/MSBNK-NAIST-KNA00527.txt +++ b/NAIST/MSBNK-NAIST-KNA00527.txt @@ -19,7 +19,7 @@ CH$LINK: CHEBI CHEBI:30797 CH$LINK: KEGG C00149 CH$LINK: KNAPSACK C00001192 CH$LINK: NIKKAJI J74.430A -CH$LINK: PUBCHEM 3449 +CH$LINK: PUBCHEM CID:222656 CH$LINK: INCHIKEY BJEPYKJPYRNKOW-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID30273987 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00529.txt b/NAIST/MSBNK-NAIST-KNA00529.txt index 4138ae1b493..971b8de47bd 100644 --- a/NAIST/MSBNK-NAIST-KNA00529.txt +++ b/NAIST/MSBNK-NAIST-KNA00529.txt @@ -19,7 +19,7 @@ CH$LINK: CHEBI CHEBI:30797 CH$LINK: KEGG C00149 CH$LINK: KNAPSACK C00001192 CH$LINK: NIKKAJI J74.430A -CH$LINK: PUBCHEM 3449 +CH$LINK: PUBCHEM CID:222656 CH$LINK: INCHIKEY BJEPYKJPYRNKOW-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID30273987 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00530.txt b/NAIST/MSBNK-NAIST-KNA00530.txt index e34d5039761..79c861edb38 100644 --- a/NAIST/MSBNK-NAIST-KNA00530.txt +++ b/NAIST/MSBNK-NAIST-KNA00530.txt @@ -19,7 +19,7 @@ CH$LINK: CHEBI CHEBI:30915 CH$LINK: KEGG C00026 CH$LINK: KNAPSACK C00000769 CH$LINK: NIKKAJI J11.847H -CH$LINK: PUBCHEM 3328 +CH$LINK: PUBCHEM CID:51 CH$LINK: INCHIKEY KPGXRSRHYNQIFN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5033179 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00531.txt b/NAIST/MSBNK-NAIST-KNA00531.txt index 00727138d03..92f26487178 100644 --- a/NAIST/MSBNK-NAIST-KNA00531.txt +++ b/NAIST/MSBNK-NAIST-KNA00531.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30915 CH$LINK: KEGG C00026 CH$LINK: KNAPSACK C00000769 CH$LINK: NIKKAJI J11.847H -CH$LINK: PUBCHEM 3328 +CH$LINK: PUBCHEM CID:51 CH$LINK: INCHIKEY KPGXRSRHYNQIFN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5033179 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00533.txt b/NAIST/MSBNK-NAIST-KNA00533.txt index b273175b6a9..145299f79c2 100644 --- a/NAIST/MSBNK-NAIST-KNA00533.txt +++ b/NAIST/MSBNK-NAIST-KNA00533.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30915 CH$LINK: KEGG C00026 CH$LINK: KNAPSACK C00000769 CH$LINK: NIKKAJI J11.847H -CH$LINK: PUBCHEM 3328 +CH$LINK: PUBCHEM CID:51 CH$LINK: INCHIKEY KPGXRSRHYNQIFN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5033179 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00534.txt b/NAIST/MSBNK-NAIST-KNA00534.txt index 2c8750a1c52..51b2d57ae7c 100644 --- a/NAIST/MSBNK-NAIST-KNA00534.txt +++ b/NAIST/MSBNK-NAIST-KNA00534.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 1115-65-7 CH$LINK: CHEBI CHEBI:16345 CH$LINK: KEGG C00606 CH$LINK: NIKKAJI J36.785K -CH$LINK: PUBCHEM 3881 +CH$LINK: PUBCHEM CID:1549098 CH$LINK: INCHIKEY ADVPTQAUNPRNPO-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID20862546 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00535.txt b/NAIST/MSBNK-NAIST-KNA00535.txt index 788eb519872..d4840ca6d87 100644 --- a/NAIST/MSBNK-NAIST-KNA00535.txt +++ b/NAIST/MSBNK-NAIST-KNA00535.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 1115-65-7 CH$LINK: CHEBI CHEBI:16345 CH$LINK: KEGG C00606 CH$LINK: NIKKAJI J36.785K -CH$LINK: PUBCHEM 3881 +CH$LINK: PUBCHEM CID:1549098 CH$LINK: INCHIKEY ADVPTQAUNPRNPO-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID20862546 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00540.txt b/NAIST/MSBNK-NAIST-KNA00540.txt index 87a25209277..b608e870243 100644 --- a/NAIST/MSBNK-NAIST-KNA00540.txt +++ b/NAIST/MSBNK-NAIST-KNA00540.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15978 CH$LINK: KEGG C00093 CH$LINK: KNAPSACK C00007288 CH$LINK: NIKKAJI J4.456C -CH$LINK: PUBCHEM 3393 +CH$LINK: PUBCHEM CID:439162 CH$LINK: INCHIKEY AWUCVROLDVIAJX-GSVOUGTGSA-N CH$LINK: COMPTOX DTXSID5048346 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00542.txt b/NAIST/MSBNK-NAIST-KNA00542.txt index 50774e5a2e2..158292a142d 100644 --- a/NAIST/MSBNK-NAIST-KNA00542.txt +++ b/NAIST/MSBNK-NAIST-KNA00542.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:32805 CH$LINK: KEGG C00417 CH$LINK: KNAPSACK C00001177 CH$LINK: NIKKAJI J37.488A -CH$LINK: PUBCHEM 3707 +CH$LINK: PUBCHEM CID:643757 CH$LINK: INCHIKEY GTZCVFVGUGFEME-IWQZZHSRSA-N CH$LINK: COMPTOX DTXSID30883449 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00543.txt b/NAIST/MSBNK-NAIST-KNA00543.txt index 13d054a49bf..a41d5d6739c 100644 --- a/NAIST/MSBNK-NAIST-KNA00543.txt +++ b/NAIST/MSBNK-NAIST-KNA00543.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:32805 CH$LINK: KEGG C00417 CH$LINK: KNAPSACK C00001177 CH$LINK: NIKKAJI J37.488A -CH$LINK: PUBCHEM 3707 +CH$LINK: PUBCHEM CID:643757 CH$LINK: INCHIKEY GTZCVFVGUGFEME-IWQZZHSRSA-N CH$LINK: COMPTOX DTXSID30883449 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00544.txt b/NAIST/MSBNK-NAIST-KNA00544.txt index abb6c57fa7f..e87c0d0906e 100644 --- a/NAIST/MSBNK-NAIST-KNA00544.txt +++ b/NAIST/MSBNK-NAIST-KNA00544.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:32805 CH$LINK: KEGG C00417 CH$LINK: KNAPSACK C00001177 CH$LINK: NIKKAJI J37.488A -CH$LINK: PUBCHEM 3707 +CH$LINK: PUBCHEM CID:643757 CH$LINK: INCHIKEY GTZCVFVGUGFEME-IWQZZHSRSA-N CH$LINK: COMPTOX DTXSID30883449 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00545.txt b/NAIST/MSBNK-NAIST-KNA00545.txt index 1df61d24e04..56b15dfbbd1 100644 --- a/NAIST/MSBNK-NAIST-KNA00545.txt +++ b/NAIST/MSBNK-NAIST-KNA00545.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:32805 CH$LINK: KEGG C00417 CH$LINK: KNAPSACK C00001177 CH$LINK: NIKKAJI J37.488A -CH$LINK: PUBCHEM 3707 +CH$LINK: PUBCHEM CID:643757 CH$LINK: INCHIKEY GTZCVFVGUGFEME-IWQZZHSRSA-N CH$LINK: COMPTOX DTXSID30883449 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00546.txt b/NAIST/MSBNK-NAIST-KNA00546.txt index 5f8a8419a81..5bbc2bbd0b0 100644 --- a/NAIST/MSBNK-NAIST-KNA00546.txt +++ b/NAIST/MSBNK-NAIST-KNA00546.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:33198 CH$LINK: KEGG C00257 CH$LINK: KNAPSACK C00007303 CH$LINK: NIKKAJI J3.286G -CH$LINK: PUBCHEM 3556 +CH$LINK: PUBCHEM CID:10690 CH$LINK: INCHIKEY RGHNJXZEOKUKBD-UHFFFAOYSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00547.txt b/NAIST/MSBNK-NAIST-KNA00547.txt index edc0673b28d..ae946fb7c57 100644 --- a/NAIST/MSBNK-NAIST-KNA00547.txt +++ b/NAIST/MSBNK-NAIST-KNA00547.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:33198 CH$LINK: KEGG C00257 CH$LINK: KNAPSACK C00007303 CH$LINK: NIKKAJI J3.286G -CH$LINK: PUBCHEM 3556 +CH$LINK: PUBCHEM CID:10690 CH$LINK: INCHIKEY RGHNJXZEOKUKBD-UHFFFAOYSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00548.txt b/NAIST/MSBNK-NAIST-KNA00548.txt index aa3f95f77af..fc3f64d84c3 100644 --- a/NAIST/MSBNK-NAIST-KNA00548.txt +++ b/NAIST/MSBNK-NAIST-KNA00548.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:33198 CH$LINK: KEGG C00257 CH$LINK: KNAPSACK C00007303 CH$LINK: NIKKAJI J3.286G -CH$LINK: PUBCHEM 3556 +CH$LINK: PUBCHEM CID:10690 CH$LINK: INCHIKEY RGHNJXZEOKUKBD-UHFFFAOYSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00550.txt b/NAIST/MSBNK-NAIST-KNA00550.txt index 74eb415facf..f8f8fb7229f 100644 --- a/NAIST/MSBNK-NAIST-KNA00550.txt +++ b/NAIST/MSBNK-NAIST-KNA00550.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:30769 CH$LINK: KEGG C00158 CH$LINK: KNAPSACK C00007619 CH$LINK: NIKKAJI J2.824J -CH$LINK: PUBCHEM 3458 +CH$LINK: PUBCHEM CID:311 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3020332 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00551.txt b/NAIST/MSBNK-NAIST-KNA00551.txt index ec4d2af6f40..8f39bbd4bf8 100644 --- a/NAIST/MSBNK-NAIST-KNA00551.txt +++ b/NAIST/MSBNK-NAIST-KNA00551.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:30769 CH$LINK: KEGG C00158 CH$LINK: KNAPSACK C00007619 CH$LINK: NIKKAJI J2.824J -CH$LINK: PUBCHEM 3458 +CH$LINK: PUBCHEM CID:311 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3020332 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00552.txt b/NAIST/MSBNK-NAIST-KNA00552.txt index ab9415612e5..e4bc623e3f9 100644 --- a/NAIST/MSBNK-NAIST-KNA00552.txt +++ b/NAIST/MSBNK-NAIST-KNA00552.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:30769 CH$LINK: KEGG C00158 CH$LINK: KNAPSACK C00007619 CH$LINK: NIKKAJI J2.824J -CH$LINK: PUBCHEM 3458 +CH$LINK: PUBCHEM CID:311 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3020332 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00554.txt b/NAIST/MSBNK-NAIST-KNA00554.txt index 76f815b1447..6e18dc1350d 100644 --- a/NAIST/MSBNK-NAIST-KNA00554.txt +++ b/NAIST/MSBNK-NAIST-KNA00554.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15699 CH$LINK: KEGG C00263 CH$LINK: KNAPSACK C00001366 CH$LINK: NIKKAJI J9.199E -CH$LINK: PUBCHEM 3561 +CH$LINK: PUBCHEM CID:12647 CH$LINK: INCHIKEY UKAUYVFTDYCKQA-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5075159 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00555.txt b/NAIST/MSBNK-NAIST-KNA00555.txt index 7c082534118..df9443ce13d 100644 --- a/NAIST/MSBNK-NAIST-KNA00555.txt +++ b/NAIST/MSBNK-NAIST-KNA00555.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15699 CH$LINK: KEGG C00263 CH$LINK: KNAPSACK C00001366 CH$LINK: NIKKAJI J9.199E -CH$LINK: PUBCHEM 3561 +CH$LINK: PUBCHEM CID:12647 CH$LINK: INCHIKEY UKAUYVFTDYCKQA-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5075159 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00559.txt b/NAIST/MSBNK-NAIST-KNA00559.txt index d5349ff2b30..6ba75892d2e 100644 --- a/NAIST/MSBNK-NAIST-KNA00559.txt +++ b/NAIST/MSBNK-NAIST-KNA00559.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 57-00-1 CH$LINK: CHEBI CHEBI:16919 CH$LINK: KEGG C00300 CH$LINK: NIKKAJI J9.321A -CH$LINK: PUBCHEM 3594 +CH$LINK: PUBCHEM CID:586 CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1040451 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00560.txt b/NAIST/MSBNK-NAIST-KNA00560.txt index f396c942da1..c36fa97520e 100644 --- a/NAIST/MSBNK-NAIST-KNA00560.txt +++ b/NAIST/MSBNK-NAIST-KNA00560.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 57-00-1 CH$LINK: CHEBI CHEBI:16919 CH$LINK: KEGG C00300 CH$LINK: NIKKAJI J9.321A -CH$LINK: PUBCHEM 3594 +CH$LINK: PUBCHEM CID:586 CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1040451 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00561.txt b/NAIST/MSBNK-NAIST-KNA00561.txt index f60c2edbbe9..1ed46fe3f3e 100644 --- a/NAIST/MSBNK-NAIST-KNA00561.txt +++ b/NAIST/MSBNK-NAIST-KNA00561.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 57-00-1 CH$LINK: CHEBI CHEBI:16919 CH$LINK: KEGG C00300 CH$LINK: NIKKAJI J9.321A -CH$LINK: PUBCHEM 3594 +CH$LINK: PUBCHEM CID:586 CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1040451 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00562.txt b/NAIST/MSBNK-NAIST-KNA00562.txt index b6e305cdf14..5e325e4f6dd 100644 --- a/NAIST/MSBNK-NAIST-KNA00562.txt +++ b/NAIST/MSBNK-NAIST-KNA00562.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15729 CH$LINK: KEGG C00077 CH$LINK: KNAPSACK C00001384 CH$LINK: NIKKAJI J9.177D -CH$LINK: PUBCHEM 3377 +CH$LINK: PUBCHEM CID:6262 CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID00883219 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00563.txt b/NAIST/MSBNK-NAIST-KNA00563.txt index 14306193bc8..ec072ac8438 100644 --- a/NAIST/MSBNK-NAIST-KNA00563.txt +++ b/NAIST/MSBNK-NAIST-KNA00563.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15729 CH$LINK: KEGG C00077 CH$LINK: KNAPSACK C00001384 CH$LINK: NIKKAJI J9.177D -CH$LINK: PUBCHEM 3377 +CH$LINK: PUBCHEM CID:6262 CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID00883219 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00564.txt b/NAIST/MSBNK-NAIST-KNA00564.txt index 737a754e7dc..45585bc852f 100644 --- a/NAIST/MSBNK-NAIST-KNA00564.txt +++ b/NAIST/MSBNK-NAIST-KNA00564.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15729 CH$LINK: KEGG C00077 CH$LINK: KNAPSACK C00001384 CH$LINK: NIKKAJI J9.177D -CH$LINK: PUBCHEM 3377 +CH$LINK: PUBCHEM CID:6262 CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID00883219 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00565.txt b/NAIST/MSBNK-NAIST-KNA00565.txt index c6d22303498..025519669fb 100644 --- a/NAIST/MSBNK-NAIST-KNA00565.txt +++ b/NAIST/MSBNK-NAIST-KNA00565.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15729 CH$LINK: KEGG C00077 CH$LINK: KNAPSACK C00001384 CH$LINK: NIKKAJI J9.177D -CH$LINK: PUBCHEM 3377 +CH$LINK: PUBCHEM CID:6262 CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID00883219 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00567.txt b/NAIST/MSBNK-NAIST-KNA00567.txt index 374ef5188ce..b6583f72d02 100644 --- a/NAIST/MSBNK-NAIST-KNA00567.txt +++ b/NAIST/MSBNK-NAIST-KNA00567.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16708 CH$LINK: KEGG C00147 CH$LINK: KNAPSACK C00001490 CH$LINK: NIKKAJI J5.257D -CH$LINK: PUBCHEM 3447 +CH$LINK: PUBCHEM CID:190 CH$LINK: INCHIKEY GFFGJBXGBJISGV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022557 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00569.txt b/NAIST/MSBNK-NAIST-KNA00569.txt index f932aade37e..725e847c47c 100644 --- a/NAIST/MSBNK-NAIST-KNA00569.txt +++ b/NAIST/MSBNK-NAIST-KNA00569.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17368 CH$LINK: KEGG C00262 CH$LINK: KNAPSACK C00001502 CH$LINK: NIKKAJI J1.934H -CH$LINK: PUBCHEM 3560 +CH$LINK: PUBCHEM CID:135398638 CH$LINK: INCHIKEY FDGQSTZJBFJUBT-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8045983 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00570.txt b/NAIST/MSBNK-NAIST-KNA00570.txt index b42e7b8a98c..9f0f8988a0c 100644 --- a/NAIST/MSBNK-NAIST-KNA00570.txt +++ b/NAIST/MSBNK-NAIST-KNA00570.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17368 CH$LINK: KEGG C00262 CH$LINK: KNAPSACK C00001502 CH$LINK: NIKKAJI J1.934H -CH$LINK: PUBCHEM 3560 +CH$LINK: PUBCHEM CID:135398638 CH$LINK: INCHIKEY FDGQSTZJBFJUBT-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8045983 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00571.txt b/NAIST/MSBNK-NAIST-KNA00571.txt index 7f10a9deb9c..ffa2d821662 100644 --- a/NAIST/MSBNK-NAIST-KNA00571.txt +++ b/NAIST/MSBNK-NAIST-KNA00571.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17368 CH$LINK: KEGG C00262 CH$LINK: KNAPSACK C00001502 CH$LINK: NIKKAJI J1.934H -CH$LINK: PUBCHEM 3560 +CH$LINK: PUBCHEM CID:135398638 CH$LINK: INCHIKEY FDGQSTZJBFJUBT-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8045983 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00572.txt b/NAIST/MSBNK-NAIST-KNA00572.txt index 73eceb02553..794fb28291c 100644 --- a/NAIST/MSBNK-NAIST-KNA00572.txt +++ b/NAIST/MSBNK-NAIST-KNA00572.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: KEGG C00082 CH$LINK: KNAPSACK C00001397 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00573.txt b/NAIST/MSBNK-NAIST-KNA00573.txt index 26fe650a558..58f9d6bfae9 100644 --- a/NAIST/MSBNK-NAIST-KNA00573.txt +++ b/NAIST/MSBNK-NAIST-KNA00573.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: KEGG C00082 CH$LINK: KNAPSACK C00001397 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00574.txt b/NAIST/MSBNK-NAIST-KNA00574.txt index 9bbc7b5976d..085926dfe38 100644 --- a/NAIST/MSBNK-NAIST-KNA00574.txt +++ b/NAIST/MSBNK-NAIST-KNA00574.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: KEGG C00082 CH$LINK: KNAPSACK C00001397 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00575.txt b/NAIST/MSBNK-NAIST-KNA00575.txt index bbbf19463c5..ea3bc035982 100644 --- a/NAIST/MSBNK-NAIST-KNA00575.txt +++ b/NAIST/MSBNK-NAIST-KNA00575.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: KEGG C00082 CH$LINK: KNAPSACK C00001397 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00576.txt b/NAIST/MSBNK-NAIST-KNA00576.txt index 2ea047a39b1..b62c782b8ee 100644 --- a/NAIST/MSBNK-NAIST-KNA00576.txt +++ b/NAIST/MSBNK-NAIST-KNA00576.txt @@ -21,7 +21,7 @@ CH$LINK: CHEBI CHEBI:15765 CH$LINK: KEGG C00355 CH$LINK: KNAPSACK C00001357 CH$LINK: NIKKAJI J9.225H -CH$LINK: PUBCHEM 3648 +CH$LINK: PUBCHEM CID:6047 CH$LINK: INCHIKEY WTDRDQBEARUVNC-LURJTMIESA-N CH$LINK: COMPTOX DTXSID9023209 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00577.txt b/NAIST/MSBNK-NAIST-KNA00577.txt index 509c074bba1..06f06a75f96 100644 --- a/NAIST/MSBNK-NAIST-KNA00577.txt +++ b/NAIST/MSBNK-NAIST-KNA00577.txt @@ -20,7 +20,7 @@ CH$LINK: CHEBI CHEBI:15765 CH$LINK: KEGG C00355 CH$LINK: KNAPSACK C00001357 CH$LINK: NIKKAJI J9.225H -CH$LINK: PUBCHEM 3648 +CH$LINK: PUBCHEM CID:6047 CH$LINK: INCHIKEY WTDRDQBEARUVNC-LURJTMIESA-N CH$LINK: COMPTOX DTXSID9023209 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00578.txt b/NAIST/MSBNK-NAIST-KNA00578.txt index 55232d9a0f2..f365a96bdb5 100644 --- a/NAIST/MSBNK-NAIST-KNA00578.txt +++ b/NAIST/MSBNK-NAIST-KNA00578.txt @@ -20,7 +20,7 @@ CH$LINK: CHEBI CHEBI:15765 CH$LINK: KEGG C00355 CH$LINK: KNAPSACK C00001357 CH$LINK: NIKKAJI J9.225H -CH$LINK: PUBCHEM 3648 +CH$LINK: PUBCHEM CID:6047 CH$LINK: INCHIKEY WTDRDQBEARUVNC-LURJTMIESA-N CH$LINK: COMPTOX DTXSID9023209 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00579.txt b/NAIST/MSBNK-NAIST-KNA00579.txt index b5f87777327..f8fda713a0e 100644 --- a/NAIST/MSBNK-NAIST-KNA00579.txt +++ b/NAIST/MSBNK-NAIST-KNA00579.txt @@ -20,7 +20,7 @@ CH$LINK: CHEBI CHEBI:15765 CH$LINK: KEGG C00355 CH$LINK: KNAPSACK C00001357 CH$LINK: NIKKAJI J9.225H -CH$LINK: PUBCHEM 3648 +CH$LINK: PUBCHEM CID:6047 CH$LINK: INCHIKEY WTDRDQBEARUVNC-LURJTMIESA-N CH$LINK: COMPTOX DTXSID9023209 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00580.txt b/NAIST/MSBNK-NAIST-KNA00580.txt index 36ca20ccf4a..ecd5ff4ccda 100644 --- a/NAIST/MSBNK-NAIST-KNA00580.txt +++ b/NAIST/MSBNK-NAIST-KNA00580.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17596 CH$LINK: KEGG C00294 CH$LINK: KNAPSACK C00019692 CH$LINK: NIKKAJI J1.388I -CH$LINK: PUBCHEM 3588 +CH$LINK: PUBCHEM CID:135398641 CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID2045993 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00581.txt b/NAIST/MSBNK-NAIST-KNA00581.txt index 80cb63cc089..300a77bb68c 100644 --- a/NAIST/MSBNK-NAIST-KNA00581.txt +++ b/NAIST/MSBNK-NAIST-KNA00581.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:17596 CH$LINK: KEGG C00294 CH$LINK: KNAPSACK C00019692 CH$LINK: NIKKAJI J1.388I -CH$LINK: PUBCHEM 3588 +CH$LINK: PUBCHEM CID:135398641 CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID2045993 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00582.txt b/NAIST/MSBNK-NAIST-KNA00582.txt index 80a41089662..3919f473355 100644 --- a/NAIST/MSBNK-NAIST-KNA00582.txt +++ b/NAIST/MSBNK-NAIST-KNA00582.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:17596 CH$LINK: KEGG C00294 CH$LINK: KNAPSACK C00019692 CH$LINK: NIKKAJI J1.388I -CH$LINK: PUBCHEM 3588 +CH$LINK: PUBCHEM CID:135398641 CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID2045993 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00584.txt b/NAIST/MSBNK-NAIST-KNA00584.txt index 724a52787d0..6a591df182d 100644 --- a/NAIST/MSBNK-NAIST-KNA00584.txt +++ b/NAIST/MSBNK-NAIST-KNA00584.txt @@ -18,7 +18,7 @@ CH$LINK: CAS 27025-41-8 CH$LINK: CHEBI CHEBI:17858 CH$LINK: KEGG C00127 CH$LINK: NIKKAJI J415.688I -CH$LINK: PUBCHEM 3427 +CH$LINK: PUBCHEM CID:65359 CH$LINK: INCHIKEY YPZRWBKMTBYPTK-BJDJZHNGSA-N CH$LINK: COMPTOX DTXSID5048972 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00585.txt b/NAIST/MSBNK-NAIST-KNA00585.txt index a1f7723c1b7..1854c297ded 100644 --- a/NAIST/MSBNK-NAIST-KNA00585.txt +++ b/NAIST/MSBNK-NAIST-KNA00585.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 27025-41-8 CH$LINK: CHEBI CHEBI:17858 CH$LINK: KEGG C00127 CH$LINK: NIKKAJI J415.688I -CH$LINK: PUBCHEM 3427 +CH$LINK: PUBCHEM CID:65359 CH$LINK: INCHIKEY YPZRWBKMTBYPTK-BJDJZHNGSA-N CH$LINK: COMPTOX DTXSID5048972 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00587.txt b/NAIST/MSBNK-NAIST-KNA00587.txt index 38f3cfcf350..2e5a4cf8d4d 100644 --- a/NAIST/MSBNK-NAIST-KNA00587.txt +++ b/NAIST/MSBNK-NAIST-KNA00587.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 27025-41-8 CH$LINK: CHEBI CHEBI:17858 CH$LINK: KEGG C00127 CH$LINK: NIKKAJI J415.688I -CH$LINK: PUBCHEM 3427 +CH$LINK: PUBCHEM CID:65359 CH$LINK: INCHIKEY YPZRWBKMTBYPTK-BJDJZHNGSA-N CH$LINK: COMPTOX DTXSID5048972 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00592.txt b/NAIST/MSBNK-NAIST-KNA00592.txt index 1a142cb1e02..9eea7f350a3 100644 --- a/NAIST/MSBNK-NAIST-KNA00592.txt +++ b/NAIST/MSBNK-NAIST-KNA00592.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:17489 CH$LINK: KEGG C00575 CH$LINK: KNAPSACK C00001497 CH$LINK: NIKKAJI J4.811I -CH$LINK: PUBCHEM 3854 +CH$LINK: PUBCHEM CID:6076 CH$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID8040436 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00593.txt b/NAIST/MSBNK-NAIST-KNA00593.txt index 71685017530..393f5471bf1 100644 --- a/NAIST/MSBNK-NAIST-KNA00593.txt +++ b/NAIST/MSBNK-NAIST-KNA00593.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:17489 CH$LINK: KEGG C00575 CH$LINK: KNAPSACK C00001497 CH$LINK: NIKKAJI J4.811I -CH$LINK: PUBCHEM 3854 +CH$LINK: PUBCHEM CID:6076 CH$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID8040436 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00594.txt b/NAIST/MSBNK-NAIST-KNA00594.txt index feac6cfbf55..3a8fe63b139 100644 --- a/NAIST/MSBNK-NAIST-KNA00594.txt +++ b/NAIST/MSBNK-NAIST-KNA00594.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:17489 CH$LINK: KEGG C00575 CH$LINK: KNAPSACK C00001497 CH$LINK: NIKKAJI J4.811I -CH$LINK: PUBCHEM 3854 +CH$LINK: PUBCHEM CID:6076 CH$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID8040436 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00595.txt b/NAIST/MSBNK-NAIST-KNA00595.txt index b9cc2d442ad..c3bb86e1214 100644 --- a/NAIST/MSBNK-NAIST-KNA00595.txt +++ b/NAIST/MSBNK-NAIST-KNA00595.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:17489 CH$LINK: KEGG C00575 CH$LINK: KNAPSACK C00001497 CH$LINK: NIKKAJI J4.811I -CH$LINK: PUBCHEM 3854 +CH$LINK: PUBCHEM CID:6076 CH$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID8040436 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00596.txt b/NAIST/MSBNK-NAIST-KNA00596.txt index f693473564b..778fb4d64af 100644 --- a/NAIST/MSBNK-NAIST-KNA00596.txt +++ b/NAIST/MSBNK-NAIST-KNA00596.txt @@ -22,7 +22,7 @@ CH$LINK: CHEBI CHEBI:16027 CH$LINK: KEGG C00020 CH$LINK: KNAPSACK C00019347 CH$LINK: NIKKAJI J4.814C -CH$LINK: PUBCHEM 3322 +CH$LINK: PUBCHEM CID:6083 CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID5022560 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00597.txt b/NAIST/MSBNK-NAIST-KNA00597.txt index 43f831d8ffe..85d25264eeb 100644 --- a/NAIST/MSBNK-NAIST-KNA00597.txt +++ b/NAIST/MSBNK-NAIST-KNA00597.txt @@ -21,7 +21,7 @@ CH$LINK: CHEBI CHEBI:16027 CH$LINK: KEGG C00020 CH$LINK: KNAPSACK C00019347 CH$LINK: NIKKAJI J4.814C -CH$LINK: PUBCHEM 3322 +CH$LINK: PUBCHEM CID:6083 CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID5022560 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00599.txt b/NAIST/MSBNK-NAIST-KNA00599.txt index 057b76842d9..532483082e4 100644 --- a/NAIST/MSBNK-NAIST-KNA00599.txt +++ b/NAIST/MSBNK-NAIST-KNA00599.txt @@ -21,7 +21,7 @@ CH$LINK: CHEBI CHEBI:16027 CH$LINK: KEGG C00020 CH$LINK: KNAPSACK C00019347 CH$LINK: NIKKAJI J4.814C -CH$LINK: PUBCHEM 3322 +CH$LINK: PUBCHEM CID:6083 CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID5022560 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00604.txt b/NAIST/MSBNK-NAIST-KNA00604.txt index ed300fee209..cf305bc4355 100644 --- a/NAIST/MSBNK-NAIST-KNA00604.txt +++ b/NAIST/MSBNK-NAIST-KNA00604.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15351 CH$LINK: KEGG C00024 CH$LINK: KNAPSACK C00007259 CH$LINK: NIKKAJI J192.549K -CH$LINK: PUBCHEM 3326 +CH$LINK: PUBCHEM CID:444493 CH$LINK: INCHIKEY ZSLZBFCDCINBPY-ZSJPKINUSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00605.txt b/NAIST/MSBNK-NAIST-KNA00605.txt index 09719ed3a3c..148cd52def9 100644 --- a/NAIST/MSBNK-NAIST-KNA00605.txt +++ b/NAIST/MSBNK-NAIST-KNA00605.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15351 CH$LINK: KEGG C00024 CH$LINK: KNAPSACK C00007259 CH$LINK: NIKKAJI J192.549K -CH$LINK: PUBCHEM 3326 +CH$LINK: PUBCHEM CID:444493 CH$LINK: INCHIKEY ZSLZBFCDCINBPY-ZSJPKINUSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00606.txt b/NAIST/MSBNK-NAIST-KNA00606.txt index 9827de0cb79..52beda45af4 100644 --- a/NAIST/MSBNK-NAIST-KNA00606.txt +++ b/NAIST/MSBNK-NAIST-KNA00606.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15351 CH$LINK: KEGG C00024 CH$LINK: KNAPSACK C00007259 CH$LINK: NIKKAJI J192.549K -CH$LINK: PUBCHEM 3326 +CH$LINK: PUBCHEM CID:444493 CH$LINK: INCHIKEY ZSLZBFCDCINBPY-ZSJPKINUSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00607.txt b/NAIST/MSBNK-NAIST-KNA00607.txt index c265f694f93..28b94e7300a 100644 --- a/NAIST/MSBNK-NAIST-KNA00607.txt +++ b/NAIST/MSBNK-NAIST-KNA00607.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15351 CH$LINK: KEGG C00024 CH$LINK: KNAPSACK C00007259 CH$LINK: NIKKAJI J192.549K -CH$LINK: PUBCHEM 3326 +CH$LINK: PUBCHEM CID:444493 CH$LINK: INCHIKEY ZSLZBFCDCINBPY-ZSJPKINUSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00612.txt b/NAIST/MSBNK-NAIST-KNA00612.txt index 49c84cfef04..340c8a5279c 100644 --- a/NAIST/MSBNK-NAIST-KNA00612.txt +++ b/NAIST/MSBNK-NAIST-KNA00612.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16238 CH$LINK: KEGG C00016 CH$LINK: KNAPSACK C00001500 CH$LINK: NIKKAJI J39.053D -CH$LINK: PUBCHEM 3318 +CH$LINK: PUBCHEM CID:643975 CH$LINK: INCHIKEY VWWQXMAJTJZDQX-UYBVJOGSSA-N CH$LINK: COMPTOX DTXSID4048307 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00613.txt b/NAIST/MSBNK-NAIST-KNA00613.txt index 44413a7a885..c2c1f195922 100644 --- a/NAIST/MSBNK-NAIST-KNA00613.txt +++ b/NAIST/MSBNK-NAIST-KNA00613.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16238 CH$LINK: KEGG C00016 CH$LINK: KNAPSACK C00001500 CH$LINK: NIKKAJI J39.053D -CH$LINK: PUBCHEM 3318 +CH$LINK: PUBCHEM CID:643975 CH$LINK: INCHIKEY VWWQXMAJTJZDQX-UYBVJOGSSA-N CH$LINK: COMPTOX DTXSID4048307 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00614.txt b/NAIST/MSBNK-NAIST-KNA00614.txt index d5128d47446..ab659d7e843 100644 --- a/NAIST/MSBNK-NAIST-KNA00614.txt +++ b/NAIST/MSBNK-NAIST-KNA00614.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16238 CH$LINK: KEGG C00016 CH$LINK: KNAPSACK C00001500 CH$LINK: NIKKAJI J39.053D -CH$LINK: PUBCHEM 3318 +CH$LINK: PUBCHEM CID:643975 CH$LINK: INCHIKEY VWWQXMAJTJZDQX-UYBVJOGSSA-N CH$LINK: COMPTOX DTXSID4048307 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00615.txt b/NAIST/MSBNK-NAIST-KNA00615.txt index b75f6b210e7..a043fd83674 100644 --- a/NAIST/MSBNK-NAIST-KNA00615.txt +++ b/NAIST/MSBNK-NAIST-KNA00615.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16238 CH$LINK: KEGG C00016 CH$LINK: KNAPSACK C00001500 CH$LINK: NIKKAJI J39.053D -CH$LINK: PUBCHEM 3318 +CH$LINK: PUBCHEM CID:643975 CH$LINK: INCHIKEY VWWQXMAJTJZDQX-UYBVJOGSSA-N CH$LINK: COMPTOX DTXSID4048307 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00616.txt b/NAIST/MSBNK-NAIST-KNA00616.txt index 30a719ea4c6..4df7cd9ec91 100644 --- a/NAIST/MSBNK-NAIST-KNA00616.txt +++ b/NAIST/MSBNK-NAIST-KNA00616.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16908 CH$LINK: KEGG C00004 CH$LINK: KNAPSACK C00019343 CH$LINK: NIKKAJI J213.546I -CH$LINK: PUBCHEM 3306 +CH$LINK: PUBCHEM CID:439153 CH$LINK: INCHIKEY BOPGDPNILDQYTO-NNYOXOHSSA-N CH$LINK: COMPTOX DTXSID30889320 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00617.txt b/NAIST/MSBNK-NAIST-KNA00617.txt index 18b669badf4..02d17c80619 100644 --- a/NAIST/MSBNK-NAIST-KNA00617.txt +++ b/NAIST/MSBNK-NAIST-KNA00617.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16908 CH$LINK: KEGG C00004 CH$LINK: KNAPSACK C00019343 CH$LINK: NIKKAJI J213.546I -CH$LINK: PUBCHEM 3306 +CH$LINK: PUBCHEM CID:439153 CH$LINK: INCHIKEY BOPGDPNILDQYTO-NNYOXOHSSA-N CH$LINK: COMPTOX DTXSID30889320 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00618.txt b/NAIST/MSBNK-NAIST-KNA00618.txt index 01302a8af31..00fd453fa69 100644 --- a/NAIST/MSBNK-NAIST-KNA00618.txt +++ b/NAIST/MSBNK-NAIST-KNA00618.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16908 CH$LINK: KEGG C00004 CH$LINK: KNAPSACK C00019343 CH$LINK: NIKKAJI J213.546I -CH$LINK: PUBCHEM 3306 +CH$LINK: PUBCHEM CID:439153 CH$LINK: INCHIKEY BOPGDPNILDQYTO-NNYOXOHSSA-N CH$LINK: COMPTOX DTXSID30889320 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00619.txt b/NAIST/MSBNK-NAIST-KNA00619.txt index 0828e7d7a39..db3170fe79f 100644 --- a/NAIST/MSBNK-NAIST-KNA00619.txt +++ b/NAIST/MSBNK-NAIST-KNA00619.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16908 CH$LINK: KEGG C00004 CH$LINK: KNAPSACK C00019343 CH$LINK: NIKKAJI J213.546I -CH$LINK: PUBCHEM 3306 +CH$LINK: PUBCHEM CID:439153 CH$LINK: INCHIKEY BOPGDPNILDQYTO-NNYOXOHSSA-N CH$LINK: COMPTOX DTXSID30889320 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00620.txt b/NAIST/MSBNK-NAIST-KNA00620.txt index ebf5c0ae797..f3f5a942676 100644 --- a/NAIST/MSBNK-NAIST-KNA00620.txt +++ b/NAIST/MSBNK-NAIST-KNA00620.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 65-46-3 CH$LINK: CHEBI CHEBI:17562 CH$LINK: KEGG C00475 CH$LINK: NIKKAJI J4.837B -CH$LINK: PUBCHEM 3758 +CH$LINK: PUBCHEM CID:6175 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-XVFCMESISA-N CH$LINK: COMPTOX DTXSID60891552 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00621.txt b/NAIST/MSBNK-NAIST-KNA00621.txt index 04a35750068..739afb477c6 100644 --- a/NAIST/MSBNK-NAIST-KNA00621.txt +++ b/NAIST/MSBNK-NAIST-KNA00621.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 65-46-3 CH$LINK: CHEBI CHEBI:17562 CH$LINK: KEGG C00475 CH$LINK: NIKKAJI J4.837B -CH$LINK: PUBCHEM 3758 +CH$LINK: PUBCHEM CID:6175 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-XVFCMESISA-N CH$LINK: COMPTOX DTXSID60891552 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00622.txt b/NAIST/MSBNK-NAIST-KNA00622.txt index dfa3ca3bae0..de7073af5dc 100644 --- a/NAIST/MSBNK-NAIST-KNA00622.txt +++ b/NAIST/MSBNK-NAIST-KNA00622.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 65-46-3 CH$LINK: CHEBI CHEBI:17562 CH$LINK: KEGG C00475 CH$LINK: NIKKAJI J4.837B -CH$LINK: PUBCHEM 3758 +CH$LINK: PUBCHEM CID:6175 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-XVFCMESISA-N CH$LINK: COMPTOX DTXSID60891552 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00624.txt b/NAIST/MSBNK-NAIST-KNA00624.txt index 5abb315e0d6..8924d775e08 100644 --- a/NAIST/MSBNK-NAIST-KNA00624.txt +++ b/NAIST/MSBNK-NAIST-KNA00624.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16680 CH$LINK: KEGG C00021 CH$LINK: KNAPSACK C00007230 CH$LINK: NIKKAJI J14.397I -CH$LINK: PUBCHEM 3323 +CH$LINK: PUBCHEM CID:439155 CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N CH$LINK: COMPTOX DTXSID30895860 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00625.txt b/NAIST/MSBNK-NAIST-KNA00625.txt index bda1c9bb148..4a3ce60df62 100644 --- a/NAIST/MSBNK-NAIST-KNA00625.txt +++ b/NAIST/MSBNK-NAIST-KNA00625.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16680 CH$LINK: KEGG C00021 CH$LINK: KNAPSACK C00007230 CH$LINK: NIKKAJI J14.397I -CH$LINK: PUBCHEM 3323 +CH$LINK: PUBCHEM CID:439155 CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N CH$LINK: COMPTOX DTXSID30895860 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00626.txt b/NAIST/MSBNK-NAIST-KNA00626.txt index 613a215dba1..e066b05e66a 100644 --- a/NAIST/MSBNK-NAIST-KNA00626.txt +++ b/NAIST/MSBNK-NAIST-KNA00626.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16680 CH$LINK: KEGG C00021 CH$LINK: KNAPSACK C00007230 CH$LINK: NIKKAJI J14.397I -CH$LINK: PUBCHEM 3323 +CH$LINK: PUBCHEM CID:439155 CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N CH$LINK: COMPTOX DTXSID30895860 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00627.txt b/NAIST/MSBNK-NAIST-KNA00627.txt index c13fd5eaecc..9794311a3ca 100644 --- a/NAIST/MSBNK-NAIST-KNA00627.txt +++ b/NAIST/MSBNK-NAIST-KNA00627.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16680 CH$LINK: KEGG C00021 CH$LINK: KNAPSACK C00007230 CH$LINK: NIKKAJI J14.397I -CH$LINK: PUBCHEM 3323 +CH$LINK: PUBCHEM CID:439155 CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N CH$LINK: COMPTOX DTXSID30895860 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00628.txt b/NAIST/MSBNK-NAIST-KNA00628.txt index 633242a7afe..b1613bc3670 100644 --- a/NAIST/MSBNK-NAIST-KNA00628.txt +++ b/NAIST/MSBNK-NAIST-KNA00628.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18050 CH$LINK: KEGG C00064 CH$LINK: KNAPSACK C00001359 CH$LINK: NIKKAJI J9.170G -CH$LINK: PUBCHEM 3364 +CH$LINK: PUBCHEM CID:5961 CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID1023100 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00629.txt b/NAIST/MSBNK-NAIST-KNA00629.txt index 615cd7aa7ff..9a42a959e01 100644 --- a/NAIST/MSBNK-NAIST-KNA00629.txt +++ b/NAIST/MSBNK-NAIST-KNA00629.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18050 CH$LINK: KEGG C00064 CH$LINK: KNAPSACK C00001359 CH$LINK: NIKKAJI J9.170G -CH$LINK: PUBCHEM 3364 +CH$LINK: PUBCHEM CID:5961 CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID1023100 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00630.txt b/NAIST/MSBNK-NAIST-KNA00630.txt index 7ebe90240f7..89cc1e29dda 100644 --- a/NAIST/MSBNK-NAIST-KNA00630.txt +++ b/NAIST/MSBNK-NAIST-KNA00630.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18050 CH$LINK: KEGG C00064 CH$LINK: KNAPSACK C00001359 CH$LINK: NIKKAJI J9.170G -CH$LINK: PUBCHEM 3364 +CH$LINK: PUBCHEM CID:5961 CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID1023100 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00636.txt b/NAIST/MSBNK-NAIST-KNA00636.txt index a4b021d541c..4236e1e9c31 100644 --- a/NAIST/MSBNK-NAIST-KNA00636.txt +++ b/NAIST/MSBNK-NAIST-KNA00636.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:33198 CH$LINK: KEGG C00257 CH$LINK: KNAPSACK C00007303 CH$LINK: NIKKAJI J3.286G -CH$LINK: PUBCHEM 3556 +CH$LINK: PUBCHEM CID:10690 CH$LINK: INCHIKEY RGHNJXZEOKUKBD-UHFFFAOYSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00637.txt b/NAIST/MSBNK-NAIST-KNA00637.txt index c0cbf8ea9d7..c1fa4a52c2f 100644 --- a/NAIST/MSBNK-NAIST-KNA00637.txt +++ b/NAIST/MSBNK-NAIST-KNA00637.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:33198 CH$LINK: KEGG C00257 CH$LINK: KNAPSACK C00007303 CH$LINK: NIKKAJI J3.286G -CH$LINK: PUBCHEM 3556 +CH$LINK: PUBCHEM CID:10690 CH$LINK: INCHIKEY RGHNJXZEOKUKBD-UHFFFAOYSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00638.txt b/NAIST/MSBNK-NAIST-KNA00638.txt index 01abfbf112d..34173bf06e8 100644 --- a/NAIST/MSBNK-NAIST-KNA00638.txt +++ b/NAIST/MSBNK-NAIST-KNA00638.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:33198 CH$LINK: KEGG C00257 CH$LINK: KNAPSACK C00007303 CH$LINK: NIKKAJI J3.286G -CH$LINK: PUBCHEM 3556 +CH$LINK: PUBCHEM CID:10690 CH$LINK: INCHIKEY RGHNJXZEOKUKBD-UHFFFAOYSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00640.txt b/NAIST/MSBNK-NAIST-KNA00640.txt index fc07a476995..23ae975bb1d 100644 --- a/NAIST/MSBNK-NAIST-KNA00640.txt +++ b/NAIST/MSBNK-NAIST-KNA00640.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16235 CH$LINK: KEGG C00242 CH$LINK: KNAPSACK C00001501 CH$LINK: NIKKAJI J9.344K -CH$LINK: PUBCHEM 3541 +CH$LINK: PUBCHEM CID:135398634 CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9052476 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00641.txt b/NAIST/MSBNK-NAIST-KNA00641.txt index 8debdfbea2e..d0ed894e472 100644 --- a/NAIST/MSBNK-NAIST-KNA00641.txt +++ b/NAIST/MSBNK-NAIST-KNA00641.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16235 CH$LINK: KEGG C00242 CH$LINK: KNAPSACK C00001501 CH$LINK: NIKKAJI J9.344K -CH$LINK: PUBCHEM 3541 +CH$LINK: PUBCHEM CID:135398634 CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9052476 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00643.txt b/NAIST/MSBNK-NAIST-KNA00643.txt index abc3f83c56d..daffac1680f 100644 --- a/NAIST/MSBNK-NAIST-KNA00643.txt +++ b/NAIST/MSBNK-NAIST-KNA00643.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16235 CH$LINK: KEGG C00242 CH$LINK: KNAPSACK C00001501 CH$LINK: NIKKAJI J9.344K -CH$LINK: PUBCHEM 3541 +CH$LINK: PUBCHEM CID:135398634 CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9052476 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00644.txt b/NAIST/MSBNK-NAIST-KNA00644.txt index 456a313e34a..b82e6249e1a 100644 --- a/NAIST/MSBNK-NAIST-KNA00644.txt +++ b/NAIST/MSBNK-NAIST-KNA00644.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16238 CH$LINK: KEGG C00016 CH$LINK: KNAPSACK C00001500 CH$LINK: NIKKAJI J39.053D -CH$LINK: PUBCHEM 3318 +CH$LINK: PUBCHEM CID:643975 CH$LINK: INCHIKEY VWWQXMAJTJZDQX-UYBVJOGSSA-N CH$LINK: COMPTOX DTXSID4048307 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00645.txt b/NAIST/MSBNK-NAIST-KNA00645.txt index 6abc130ccd1..f09310e5372 100644 --- a/NAIST/MSBNK-NAIST-KNA00645.txt +++ b/NAIST/MSBNK-NAIST-KNA00645.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16238 CH$LINK: KEGG C00016 CH$LINK: KNAPSACK C00001500 CH$LINK: NIKKAJI J39.053D -CH$LINK: PUBCHEM 3318 +CH$LINK: PUBCHEM CID:643975 CH$LINK: INCHIKEY VWWQXMAJTJZDQX-UYBVJOGSSA-N CH$LINK: COMPTOX DTXSID4048307 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00646.txt b/NAIST/MSBNK-NAIST-KNA00646.txt index 80ffb337c67..2255b9220ca 100644 --- a/NAIST/MSBNK-NAIST-KNA00646.txt +++ b/NAIST/MSBNK-NAIST-KNA00646.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16238 CH$LINK: KEGG C00016 CH$LINK: KNAPSACK C00001500 CH$LINK: NIKKAJI J39.053D -CH$LINK: PUBCHEM 3318 +CH$LINK: PUBCHEM CID:643975 CH$LINK: INCHIKEY VWWQXMAJTJZDQX-UYBVJOGSSA-N CH$LINK: COMPTOX DTXSID4048307 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00647.txt b/NAIST/MSBNK-NAIST-KNA00647.txt index 98db1d7ca06..adb3e87e21f 100644 --- a/NAIST/MSBNK-NAIST-KNA00647.txt +++ b/NAIST/MSBNK-NAIST-KNA00647.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16238 CH$LINK: KEGG C00016 CH$LINK: KNAPSACK C00001500 CH$LINK: NIKKAJI J39.053D -CH$LINK: PUBCHEM 3318 +CH$LINK: PUBCHEM CID:643975 CH$LINK: INCHIKEY VWWQXMAJTJZDQX-UYBVJOGSSA-N CH$LINK: COMPTOX DTXSID4048307 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00648.txt b/NAIST/MSBNK-NAIST-KNA00648.txt index 81402c15ad8..9e0c68c7c06 100644 --- a/NAIST/MSBNK-NAIST-KNA00648.txt +++ b/NAIST/MSBNK-NAIST-KNA00648.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16857 CH$LINK: KEGG C00188 CH$LINK: KNAPSACK C00001394 CH$LINK: NIKKAJI J21.883I -CH$LINK: PUBCHEM 3488 +CH$LINK: PUBCHEM CID:6288 CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00649.txt b/NAIST/MSBNK-NAIST-KNA00649.txt index 734741fbd39..589174b8220 100644 --- a/NAIST/MSBNK-NAIST-KNA00649.txt +++ b/NAIST/MSBNK-NAIST-KNA00649.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16857 CH$LINK: KEGG C00188 CH$LINK: KNAPSACK C00001394 CH$LINK: NIKKAJI J21.883I -CH$LINK: PUBCHEM 3488 +CH$LINK: PUBCHEM CID:6288 CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00652.txt b/NAIST/MSBNK-NAIST-KNA00652.txt index 3cdde2baa20..91b99521e56 100644 --- a/NAIST/MSBNK-NAIST-KNA00652.txt +++ b/NAIST/MSBNK-NAIST-KNA00652.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 305-84-0 CH$LINK: CHEBI CHEBI:15727 CH$LINK: KEGG C00386 CH$LINK: NIKKAJI J5.496H -CH$LINK: PUBCHEM 3676 +CH$LINK: PUBCHEM CID:439224 CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID80879594 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00653.txt b/NAIST/MSBNK-NAIST-KNA00653.txt index a342b4e084f..7c77329616a 100644 --- a/NAIST/MSBNK-NAIST-KNA00653.txt +++ b/NAIST/MSBNK-NAIST-KNA00653.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 305-84-0 CH$LINK: CHEBI CHEBI:15727 CH$LINK: KEGG C00386 CH$LINK: NIKKAJI J5.496H -CH$LINK: PUBCHEM 3676 +CH$LINK: PUBCHEM CID:439224 CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID80879594 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00656.txt b/NAIST/MSBNK-NAIST-KNA00656.txt index 78936a61c5a..f7b566b9942 100644 --- a/NAIST/MSBNK-NAIST-KNA00656.txt +++ b/NAIST/MSBNK-NAIST-KNA00656.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17797 CH$LINK: KEGG C00117 CH$LINK: KNAPSACK C00007473 CH$LINK: NIKKAJI J205.693C -CH$LINK: PUBCHEM 3417 +CH$LINK: PUBCHEM CID:439167 CH$LINK: INCHIKEY KTVPXOYAKDPRHY-SOOFDHNKSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00657.txt b/NAIST/MSBNK-NAIST-KNA00657.txt index 558a4b0a134..ae4ad365bf2 100644 --- a/NAIST/MSBNK-NAIST-KNA00657.txt +++ b/NAIST/MSBNK-NAIST-KNA00657.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17797 CH$LINK: KEGG C00117 CH$LINK: KNAPSACK C00007473 CH$LINK: NIKKAJI J205.693C -CH$LINK: PUBCHEM 3417 +CH$LINK: PUBCHEM CID:439167 CH$LINK: INCHIKEY KTVPXOYAKDPRHY-SOOFDHNKSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00658.txt b/NAIST/MSBNK-NAIST-KNA00658.txt index 227947c816c..b0bca21e968 100644 --- a/NAIST/MSBNK-NAIST-KNA00658.txt +++ b/NAIST/MSBNK-NAIST-KNA00658.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17797 CH$LINK: KEGG C00117 CH$LINK: KNAPSACK C00007473 CH$LINK: NIKKAJI J205.693C -CH$LINK: PUBCHEM 3417 +CH$LINK: PUBCHEM CID:439167 CH$LINK: INCHIKEY KTVPXOYAKDPRHY-SOOFDHNKSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00659.txt b/NAIST/MSBNK-NAIST-KNA00659.txt index f61bbd0944a..079d0f148cb 100644 --- a/NAIST/MSBNK-NAIST-KNA00659.txt +++ b/NAIST/MSBNK-NAIST-KNA00659.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17797 CH$LINK: KEGG C00117 CH$LINK: KNAPSACK C00007473 CH$LINK: NIKKAJI J205.693C -CH$LINK: PUBCHEM 3417 +CH$LINK: PUBCHEM CID:439167 CH$LINK: INCHIKEY KTVPXOYAKDPRHY-SOOFDHNKSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00660.txt b/NAIST/MSBNK-NAIST-KNA00660.txt index c3c90e49193..5a774bbe317 100644 --- a/NAIST/MSBNK-NAIST-KNA00660.txt +++ b/NAIST/MSBNK-NAIST-KNA00660.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: KEGG C00082 CH$LINK: KNAPSACK C00001397 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00661.txt b/NAIST/MSBNK-NAIST-KNA00661.txt index bdf349b8813..5c240dac4d3 100644 --- a/NAIST/MSBNK-NAIST-KNA00661.txt +++ b/NAIST/MSBNK-NAIST-KNA00661.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: KEGG C00082 CH$LINK: KNAPSACK C00001397 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00662.txt b/NAIST/MSBNK-NAIST-KNA00662.txt index 0c2d9463d87..a56c57cf051 100644 --- a/NAIST/MSBNK-NAIST-KNA00662.txt +++ b/NAIST/MSBNK-NAIST-KNA00662.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: KEGG C00082 CH$LINK: KNAPSACK C00001397 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00663.txt b/NAIST/MSBNK-NAIST-KNA00663.txt index 2031c0bdc85..d6c51c7d7ee 100644 --- a/NAIST/MSBNK-NAIST-KNA00663.txt +++ b/NAIST/MSBNK-NAIST-KNA00663.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: KEGG C00082 CH$LINK: KNAPSACK C00001397 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00664.txt b/NAIST/MSBNK-NAIST-KNA00664.txt index 3c4bee88540..a3f9e43ea2a 100644 --- a/NAIST/MSBNK-NAIST-KNA00664.txt +++ b/NAIST/MSBNK-NAIST-KNA00664.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16908 CH$LINK: KEGG C00004 CH$LINK: KNAPSACK C00019343 CH$LINK: NIKKAJI J213.546I -CH$LINK: PUBCHEM 3306 +CH$LINK: PUBCHEM CID:439153 CH$LINK: INCHIKEY BOPGDPNILDQYTO-NNYOXOHSSA-N CH$LINK: COMPTOX DTXSID30889320 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00665.txt b/NAIST/MSBNK-NAIST-KNA00665.txt index 1422acd5e0a..54d932f3a8d 100644 --- a/NAIST/MSBNK-NAIST-KNA00665.txt +++ b/NAIST/MSBNK-NAIST-KNA00665.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16908 CH$LINK: KEGG C00004 CH$LINK: KNAPSACK C00019343 CH$LINK: NIKKAJI J213.546I -CH$LINK: PUBCHEM 3306 +CH$LINK: PUBCHEM CID:439153 CH$LINK: INCHIKEY BOPGDPNILDQYTO-NNYOXOHSSA-N CH$LINK: COMPTOX DTXSID30889320 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00666.txt b/NAIST/MSBNK-NAIST-KNA00666.txt index 3db64b16c90..b21ade18ad8 100644 --- a/NAIST/MSBNK-NAIST-KNA00666.txt +++ b/NAIST/MSBNK-NAIST-KNA00666.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16908 CH$LINK: KEGG C00004 CH$LINK: KNAPSACK C00019343 CH$LINK: NIKKAJI J213.546I -CH$LINK: PUBCHEM 3306 +CH$LINK: PUBCHEM CID:439153 CH$LINK: INCHIKEY BOPGDPNILDQYTO-NNYOXOHSSA-N CH$LINK: COMPTOX DTXSID30889320 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00667.txt b/NAIST/MSBNK-NAIST-KNA00667.txt index b25767c5431..ff0fd5ce9f3 100644 --- a/NAIST/MSBNK-NAIST-KNA00667.txt +++ b/NAIST/MSBNK-NAIST-KNA00667.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16908 CH$LINK: KEGG C00004 CH$LINK: KNAPSACK C00019343 CH$LINK: NIKKAJI J213.546I -CH$LINK: PUBCHEM 3306 +CH$LINK: PUBCHEM CID:439153 CH$LINK: INCHIKEY BOPGDPNILDQYTO-NNYOXOHSSA-N CH$LINK: COMPTOX DTXSID30889320 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00668.txt b/NAIST/MSBNK-NAIST-KNA00668.txt index 7688e5ac1c4..9e608a52788 100644 --- a/NAIST/MSBNK-NAIST-KNA00668.txt +++ b/NAIST/MSBNK-NAIST-KNA00668.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 107-35-7 CH$LINK: CHEBI CHEBI:15891 CH$LINK: KEGG C00245 CH$LINK: NIKKAJI J5.056C -CH$LINK: PUBCHEM 3544 +CH$LINK: PUBCHEM CID:1123 CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021304 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00669.txt b/NAIST/MSBNK-NAIST-KNA00669.txt index cb45fdc745a..c2bf72b0a75 100644 --- a/NAIST/MSBNK-NAIST-KNA00669.txt +++ b/NAIST/MSBNK-NAIST-KNA00669.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 107-35-7 CH$LINK: CHEBI CHEBI:15891 CH$LINK: KEGG C00245 CH$LINK: NIKKAJI J5.056C -CH$LINK: PUBCHEM 3544 +CH$LINK: PUBCHEM CID:1123 CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021304 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00670.txt b/NAIST/MSBNK-NAIST-KNA00670.txt index 801734cecc0..e7302433ec4 100644 --- a/NAIST/MSBNK-NAIST-KNA00670.txt +++ b/NAIST/MSBNK-NAIST-KNA00670.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 107-35-7 CH$LINK: CHEBI CHEBI:15891 CH$LINK: KEGG C00245 CH$LINK: NIKKAJI J5.056C -CH$LINK: PUBCHEM 3544 +CH$LINK: PUBCHEM CID:1123 CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021304 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00671.txt b/NAIST/MSBNK-NAIST-KNA00671.txt index ebd584a08da..b4eb12d6f02 100644 --- a/NAIST/MSBNK-NAIST-KNA00671.txt +++ b/NAIST/MSBNK-NAIST-KNA00671.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 107-35-7 CH$LINK: CHEBI CHEBI:15891 CH$LINK: KEGG C00245 CH$LINK: NIKKAJI J5.056C -CH$LINK: PUBCHEM 3544 +CH$LINK: PUBCHEM CID:1123 CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021304 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00672.txt b/NAIST/MSBNK-NAIST-KNA00672.txt index bca515a4e30..361bfbffbc1 100644 --- a/NAIST/MSBNK-NAIST-KNA00672.txt +++ b/NAIST/MSBNK-NAIST-KNA00672.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:16015 CH$LINK: KEGG C00025 CH$LINK: KNAPSACK C00001358 CH$LINK: NIKKAJI J9.171E -CH$LINK: PUBCHEM 3327 +CH$LINK: PUBCHEM CID:33032 CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5020659 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00674.txt b/NAIST/MSBNK-NAIST-KNA00674.txt index f139a50ae2d..30008d5f851 100644 --- a/NAIST/MSBNK-NAIST-KNA00674.txt +++ b/NAIST/MSBNK-NAIST-KNA00674.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16015 CH$LINK: KEGG C00025 CH$LINK: KNAPSACK C00001358 CH$LINK: NIKKAJI J9.171E -CH$LINK: PUBCHEM 3327 +CH$LINK: PUBCHEM CID:33032 CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5020659 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00676.txt b/NAIST/MSBNK-NAIST-KNA00676.txt index 84313b280d6..460a54ec346 100644 --- a/NAIST/MSBNK-NAIST-KNA00676.txt +++ b/NAIST/MSBNK-NAIST-KNA00676.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16704 CH$LINK: KEGG C00299 CH$LINK: KNAPSACK C00019674 CH$LINK: NIKKAJI J4.593D -CH$LINK: PUBCHEM 3593 +CH$LINK: PUBCHEM CID:6029 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00677.txt b/NAIST/MSBNK-NAIST-KNA00677.txt index 1f1375ed5a7..4bd523b6c2a 100644 --- a/NAIST/MSBNK-NAIST-KNA00677.txt +++ b/NAIST/MSBNK-NAIST-KNA00677.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16704 CH$LINK: KEGG C00299 CH$LINK: KNAPSACK C00019674 CH$LINK: NIKKAJI J4.593D -CH$LINK: PUBCHEM 3593 +CH$LINK: PUBCHEM CID:6029 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00678.txt b/NAIST/MSBNK-NAIST-KNA00678.txt index 422a6cd6199..345bcc355d7 100644 --- a/NAIST/MSBNK-NAIST-KNA00678.txt +++ b/NAIST/MSBNK-NAIST-KNA00678.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16704 CH$LINK: KEGG C00299 CH$LINK: KNAPSACK C00019674 CH$LINK: NIKKAJI J4.593D -CH$LINK: PUBCHEM 3593 +CH$LINK: PUBCHEM CID:6029 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00679.txt b/NAIST/MSBNK-NAIST-KNA00679.txt index a8a00a2e798..22401ca88d8 100644 --- a/NAIST/MSBNK-NAIST-KNA00679.txt +++ b/NAIST/MSBNK-NAIST-KNA00679.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:16704 CH$LINK: KEGG C00299 CH$LINK: KNAPSACK C00019674 CH$LINK: NIKKAJI J4.593D -CH$LINK: PUBCHEM 3593 +CH$LINK: PUBCHEM CID:6029 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00680.txt b/NAIST/MSBNK-NAIST-KNA00680.txt index ae9a49c139e..47ea5612b91 100644 --- a/NAIST/MSBNK-NAIST-KNA00680.txt +++ b/NAIST/MSBNK-NAIST-KNA00680.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:16077 CH$LINK: KEGG C00103 CH$LINK: KNAPSACK C00007482 CH$LINK: NIKKAJI J40.065C -CH$LINK: PUBCHEM 3403 +CH$LINK: PUBCHEM CID:65533 CH$LINK: INCHIKEY HXXFSFRBOHSIMQ-VFUOTHLCSA-N CH$LINK: COMPTOX DTXSID90889321 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00681.txt b/NAIST/MSBNK-NAIST-KNA00681.txt index 00bdb204e06..f5a4d35db02 100644 --- a/NAIST/MSBNK-NAIST-KNA00681.txt +++ b/NAIST/MSBNK-NAIST-KNA00681.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:16077 CH$LINK: KEGG C00103 CH$LINK: KNAPSACK C00007482 CH$LINK: NIKKAJI J40.065C -CH$LINK: PUBCHEM 3403 +CH$LINK: PUBCHEM CID:65533 CH$LINK: INCHIKEY HXXFSFRBOHSIMQ-VFUOTHLCSA-N CH$LINK: COMPTOX DTXSID90889321 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00682.txt b/NAIST/MSBNK-NAIST-KNA00682.txt index f67c2fc2f96..b99dbc54a75 100644 --- a/NAIST/MSBNK-NAIST-KNA00682.txt +++ b/NAIST/MSBNK-NAIST-KNA00682.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:16077 CH$LINK: KEGG C00103 CH$LINK: KNAPSACK C00007482 CH$LINK: NIKKAJI J40.065C -CH$LINK: PUBCHEM 3403 +CH$LINK: PUBCHEM CID:65533 CH$LINK: INCHIKEY HXXFSFRBOHSIMQ-VFUOTHLCSA-N CH$LINK: COMPTOX DTXSID90889321 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00684.txt b/NAIST/MSBNK-NAIST-KNA00684.txt index 41e4f98bdac..15dac710097 100644 --- a/NAIST/MSBNK-NAIST-KNA00684.txt +++ b/NAIST/MSBNK-NAIST-KNA00684.txt @@ -21,7 +21,7 @@ CH$LINK: CHEBI CHEBI:15765 CH$LINK: KEGG C00355 CH$LINK: KNAPSACK C00001357 CH$LINK: NIKKAJI J9.225H -CH$LINK: PUBCHEM 3648 +CH$LINK: PUBCHEM CID:6047 CH$LINK: INCHIKEY WTDRDQBEARUVNC-LURJTMIESA-N CH$LINK: COMPTOX DTXSID9023209 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00685.txt b/NAIST/MSBNK-NAIST-KNA00685.txt index 46298d8ae94..33191d69462 100644 --- a/NAIST/MSBNK-NAIST-KNA00685.txt +++ b/NAIST/MSBNK-NAIST-KNA00685.txt @@ -20,7 +20,7 @@ CH$LINK: CHEBI CHEBI:15765 CH$LINK: KEGG C00355 CH$LINK: KNAPSACK C00001357 CH$LINK: NIKKAJI J9.225H -CH$LINK: PUBCHEM 3648 +CH$LINK: PUBCHEM CID:6047 CH$LINK: INCHIKEY WTDRDQBEARUVNC-LURJTMIESA-N CH$LINK: COMPTOX DTXSID9023209 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00692.txt b/NAIST/MSBNK-NAIST-KNA00692.txt index ae190e7b5c5..3c014fdafb5 100644 --- a/NAIST/MSBNK-NAIST-KNA00692.txt +++ b/NAIST/MSBNK-NAIST-KNA00692.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 65-46-3 CH$LINK: CHEBI CHEBI:17562 CH$LINK: KEGG C00475 CH$LINK: NIKKAJI J4.837B -CH$LINK: PUBCHEM 3758 +CH$LINK: PUBCHEM CID:6175 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-XVFCMESISA-N CH$LINK: COMPTOX DTXSID60891552 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00693.txt b/NAIST/MSBNK-NAIST-KNA00693.txt index 87fc2e6798d..4f8c1854be9 100644 --- a/NAIST/MSBNK-NAIST-KNA00693.txt +++ b/NAIST/MSBNK-NAIST-KNA00693.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 65-46-3 CH$LINK: CHEBI CHEBI:17562 CH$LINK: KEGG C00475 CH$LINK: NIKKAJI J4.837B -CH$LINK: PUBCHEM 3758 +CH$LINK: PUBCHEM CID:6175 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-XVFCMESISA-N CH$LINK: COMPTOX DTXSID60891552 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00694.txt b/NAIST/MSBNK-NAIST-KNA00694.txt index c49b7b0837e..6195f2deef6 100644 --- a/NAIST/MSBNK-NAIST-KNA00694.txt +++ b/NAIST/MSBNK-NAIST-KNA00694.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 65-46-3 CH$LINK: CHEBI CHEBI:17562 CH$LINK: KEGG C00475 CH$LINK: NIKKAJI J4.837B -CH$LINK: PUBCHEM 3758 +CH$LINK: PUBCHEM CID:6175 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-XVFCMESISA-N CH$LINK: COMPTOX DTXSID60891552 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00696.txt b/NAIST/MSBNK-NAIST-KNA00696.txt index 2c85dedfbd6..fccdf737f8c 100644 --- a/NAIST/MSBNK-NAIST-KNA00696.txt +++ b/NAIST/MSBNK-NAIST-KNA00696.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18240 CH$LINK: KEGG C01015 CH$LINK: KNAPSACK C00001370 CH$LINK: NIKKAJI J148.015D -CH$LINK: PUBCHEM 4260 +CH$LINK: PUBCHEM CID:440015 CH$LINK: INCHIKEY PMMYEEVYMWASQN-BKLSDQPFSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00697.txt b/NAIST/MSBNK-NAIST-KNA00697.txt index a7118319585..15a6a6ad610 100644 --- a/NAIST/MSBNK-NAIST-KNA00697.txt +++ b/NAIST/MSBNK-NAIST-KNA00697.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18240 CH$LINK: KEGG C01015 CH$LINK: KNAPSACK C00001370 CH$LINK: NIKKAJI J148.015D -CH$LINK: PUBCHEM 4260 +CH$LINK: PUBCHEM CID:440015 CH$LINK: INCHIKEY PMMYEEVYMWASQN-BKLSDQPFSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00698.txt b/NAIST/MSBNK-NAIST-KNA00698.txt index 05c3ac360c6..0522987477a 100644 --- a/NAIST/MSBNK-NAIST-KNA00698.txt +++ b/NAIST/MSBNK-NAIST-KNA00698.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18240 CH$LINK: KEGG C01015 CH$LINK: KNAPSACK C00001370 CH$LINK: NIKKAJI J148.015D -CH$LINK: PUBCHEM 4260 +CH$LINK: PUBCHEM CID:440015 CH$LINK: INCHIKEY PMMYEEVYMWASQN-BKLSDQPFSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00700.txt b/NAIST/MSBNK-NAIST-KNA00700.txt index f4a332cb905..916a7221499 100644 --- a/NAIST/MSBNK-NAIST-KNA00700.txt +++ b/NAIST/MSBNK-NAIST-KNA00700.txt @@ -19,7 +19,7 @@ CH$LINK: CHEBI CHEBI:30915 CH$LINK: KEGG C00026 CH$LINK: KNAPSACK C00000769 CH$LINK: NIKKAJI J11.847H -CH$LINK: PUBCHEM 3328 +CH$LINK: PUBCHEM CID:51 CH$LINK: INCHIKEY KPGXRSRHYNQIFN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5033179 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00701.txt b/NAIST/MSBNK-NAIST-KNA00701.txt index cc0c96fe36d..95273c677dd 100644 --- a/NAIST/MSBNK-NAIST-KNA00701.txt +++ b/NAIST/MSBNK-NAIST-KNA00701.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30915 CH$LINK: KEGG C00026 CH$LINK: KNAPSACK C00000769 CH$LINK: NIKKAJI J11.847H -CH$LINK: PUBCHEM 3328 +CH$LINK: PUBCHEM CID:51 CH$LINK: INCHIKEY KPGXRSRHYNQIFN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5033179 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00702.txt b/NAIST/MSBNK-NAIST-KNA00702.txt index c33323d7716..44992f6b398 100644 --- a/NAIST/MSBNK-NAIST-KNA00702.txt +++ b/NAIST/MSBNK-NAIST-KNA00702.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30915 CH$LINK: KEGG C00026 CH$LINK: KNAPSACK C00000769 CH$LINK: NIKKAJI J11.847H -CH$LINK: PUBCHEM 3328 +CH$LINK: PUBCHEM CID:51 CH$LINK: INCHIKEY KPGXRSRHYNQIFN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5033179 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00704.txt b/NAIST/MSBNK-NAIST-KNA00704.txt index 5c75807f831..7a3e8a6e7c6 100644 --- a/NAIST/MSBNK-NAIST-KNA00704.txt +++ b/NAIST/MSBNK-NAIST-KNA00704.txt @@ -12,7 +12,7 @@ CH$IUPAC: InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H CH$LINK: CHEBI CHEBI:16084 CH$LINK: KEGG C05345 CH$LINK: KNAPSACK C00019548 -CH$LINK: PUBCHEM 7723 +CH$LINK: PUBCHEM CID:440641 CH$LINK: INCHIKEY BGWGXPAPYGQALX-ARQDHWQXSA-N CH$LINK: COMPTOX DTXSID90889361 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00705.txt b/NAIST/MSBNK-NAIST-KNA00705.txt index c4f640a1944..aefc1844a22 100644 --- a/NAIST/MSBNK-NAIST-KNA00705.txt +++ b/NAIST/MSBNK-NAIST-KNA00705.txt @@ -12,7 +12,7 @@ CH$IUPAC: InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H CH$LINK: CHEBI CHEBI:16084 CH$LINK: KEGG C05345 CH$LINK: KNAPSACK C00019548 -CH$LINK: PUBCHEM 7723 +CH$LINK: PUBCHEM CID:440641 CH$LINK: INCHIKEY BGWGXPAPYGQALX-ARQDHWQXSA-N CH$LINK: COMPTOX DTXSID90889361 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00706.txt b/NAIST/MSBNK-NAIST-KNA00706.txt index d51f1b4ff76..da07cb0878e 100644 --- a/NAIST/MSBNK-NAIST-KNA00706.txt +++ b/NAIST/MSBNK-NAIST-KNA00706.txt @@ -12,7 +12,7 @@ CH$IUPAC: InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H CH$LINK: CHEBI CHEBI:16084 CH$LINK: KEGG C05345 CH$LINK: KNAPSACK C00019548 -CH$LINK: PUBCHEM 7723 +CH$LINK: PUBCHEM CID:440641 CH$LINK: INCHIKEY BGWGXPAPYGQALX-ARQDHWQXSA-N CH$LINK: COMPTOX DTXSID90889361 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00707.txt b/NAIST/MSBNK-NAIST-KNA00707.txt index 83107df5df5..cdd34b2f92c 100644 --- a/NAIST/MSBNK-NAIST-KNA00707.txt +++ b/NAIST/MSBNK-NAIST-KNA00707.txt @@ -12,7 +12,7 @@ CH$IUPAC: InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H CH$LINK: CHEBI CHEBI:16084 CH$LINK: KEGG C05345 CH$LINK: KNAPSACK C00019548 -CH$LINK: PUBCHEM 7723 +CH$LINK: PUBCHEM CID:440641 CH$LINK: INCHIKEY BGWGXPAPYGQALX-ARQDHWQXSA-N CH$LINK: COMPTOX DTXSID90889361 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00708.txt b/NAIST/MSBNK-NAIST-KNA00708.txt index c020a16b9f5..1c567031d0b 100644 --- a/NAIST/MSBNK-NAIST-KNA00708.txt +++ b/NAIST/MSBNK-NAIST-KNA00708.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17596 CH$LINK: KEGG C00294 CH$LINK: KNAPSACK C00019692 CH$LINK: NIKKAJI J1.388I -CH$LINK: PUBCHEM 3588 +CH$LINK: PUBCHEM CID:135398641 CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID2045993 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00709.txt b/NAIST/MSBNK-NAIST-KNA00709.txt index f8e3082439c..5d41ba8e16d 100644 --- a/NAIST/MSBNK-NAIST-KNA00709.txt +++ b/NAIST/MSBNK-NAIST-KNA00709.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:17596 CH$LINK: KEGG C00294 CH$LINK: KNAPSACK C00019692 CH$LINK: NIKKAJI J1.388I -CH$LINK: PUBCHEM 3588 +CH$LINK: PUBCHEM CID:135398641 CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID2045993 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00710.txt b/NAIST/MSBNK-NAIST-KNA00710.txt index 605631aa4d1..75d12c548cb 100644 --- a/NAIST/MSBNK-NAIST-KNA00710.txt +++ b/NAIST/MSBNK-NAIST-KNA00710.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:17596 CH$LINK: KEGG C00294 CH$LINK: KNAPSACK C00019692 CH$LINK: NIKKAJI J1.388I -CH$LINK: PUBCHEM 3588 +CH$LINK: PUBCHEM CID:135398641 CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID2045993 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00712.txt b/NAIST/MSBNK-NAIST-KNA00712.txt index d29b6ce3da0..1701fdbffe8 100644 --- a/NAIST/MSBNK-NAIST-KNA00712.txt +++ b/NAIST/MSBNK-NAIST-KNA00712.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16680 CH$LINK: KEGG C00021 CH$LINK: KNAPSACK C00007230 CH$LINK: NIKKAJI J14.397I -CH$LINK: PUBCHEM 3323 +CH$LINK: PUBCHEM CID:439155 CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N CH$LINK: COMPTOX DTXSID30895860 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00713.txt b/NAIST/MSBNK-NAIST-KNA00713.txt index 7fd3274d925..7b7b1d05330 100644 --- a/NAIST/MSBNK-NAIST-KNA00713.txt +++ b/NAIST/MSBNK-NAIST-KNA00713.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16680 CH$LINK: KEGG C00021 CH$LINK: KNAPSACK C00007230 CH$LINK: NIKKAJI J14.397I -CH$LINK: PUBCHEM 3323 +CH$LINK: PUBCHEM CID:439155 CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N CH$LINK: COMPTOX DTXSID30895860 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00714.txt b/NAIST/MSBNK-NAIST-KNA00714.txt index 5cf379b38d9..61b8d98abc1 100644 --- a/NAIST/MSBNK-NAIST-KNA00714.txt +++ b/NAIST/MSBNK-NAIST-KNA00714.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16680 CH$LINK: KEGG C00021 CH$LINK: KNAPSACK C00007230 CH$LINK: NIKKAJI J14.397I -CH$LINK: PUBCHEM 3323 +CH$LINK: PUBCHEM CID:439155 CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N CH$LINK: COMPTOX DTXSID30895860 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00715.txt b/NAIST/MSBNK-NAIST-KNA00715.txt index 2795d2b50a4..620d0c19e23 100644 --- a/NAIST/MSBNK-NAIST-KNA00715.txt +++ b/NAIST/MSBNK-NAIST-KNA00715.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16680 CH$LINK: KEGG C00021 CH$LINK: KNAPSACK C00007230 CH$LINK: NIKKAJI J14.397I -CH$LINK: PUBCHEM 3323 +CH$LINK: PUBCHEM CID:439155 CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N CH$LINK: COMPTOX DTXSID30895860 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00720.txt b/NAIST/MSBNK-NAIST-KNA00720.txt index 7ef1fbc94ba..0de8ce12de0 100644 --- a/NAIST/MSBNK-NAIST-KNA00720.txt +++ b/NAIST/MSBNK-NAIST-KNA00720.txt @@ -18,7 +18,7 @@ CH$LINK: CAS 1115-65-7 CH$LINK: CHEBI CHEBI:16345 CH$LINK: KEGG C00606 CH$LINK: NIKKAJI J36.785K -CH$LINK: PUBCHEM 3881 +CH$LINK: PUBCHEM CID:1549098 CH$LINK: INCHIKEY ADVPTQAUNPRNPO-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID20862546 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00721.txt b/NAIST/MSBNK-NAIST-KNA00721.txt index 0173a4cd92d..3bd9c905390 100644 --- a/NAIST/MSBNK-NAIST-KNA00721.txt +++ b/NAIST/MSBNK-NAIST-KNA00721.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 1115-65-7 CH$LINK: CHEBI CHEBI:16345 CH$LINK: KEGG C00606 CH$LINK: NIKKAJI J36.785K -CH$LINK: PUBCHEM 3881 +CH$LINK: PUBCHEM CID:1549098 CH$LINK: INCHIKEY ADVPTQAUNPRNPO-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID20862546 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00724.txt b/NAIST/MSBNK-NAIST-KNA00724.txt index 791313e4a18..e4ef54895f3 100644 --- a/NAIST/MSBNK-NAIST-KNA00724.txt +++ b/NAIST/MSBNK-NAIST-KNA00724.txt @@ -12,7 +12,7 @@ CH$SMILES: O[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O CH$IUPAC: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1 CH$LINK: CHEBI CHEBI:17665 CH$LINK: KEGG C00668 -CH$LINK: PUBCHEM 3937 +CH$LINK: PUBCHEM CID:439284 CH$LINK: INCHIKEY NBSCHQHZLSJFNQ-DVKNGEFBSA-N CH$LINK: COMPTOX DTXSID10889328 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00725.txt b/NAIST/MSBNK-NAIST-KNA00725.txt index c9b3e75d961..84775c0818f 100644 --- a/NAIST/MSBNK-NAIST-KNA00725.txt +++ b/NAIST/MSBNK-NAIST-KNA00725.txt @@ -11,7 +11,7 @@ CH$SMILES: O[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O CH$IUPAC: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1 CH$LINK: CHEBI CHEBI:17665 CH$LINK: KEGG C00668 -CH$LINK: PUBCHEM 3937 +CH$LINK: PUBCHEM CID:439284 CH$LINK: INCHIKEY NBSCHQHZLSJFNQ-DVKNGEFBSA-N CH$LINK: COMPTOX DTXSID10889328 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00726.txt b/NAIST/MSBNK-NAIST-KNA00726.txt index 357f0a44620..104440b76be 100644 --- a/NAIST/MSBNK-NAIST-KNA00726.txt +++ b/NAIST/MSBNK-NAIST-KNA00726.txt @@ -11,7 +11,7 @@ CH$SMILES: O[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O CH$IUPAC: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1 CH$LINK: CHEBI CHEBI:17665 CH$LINK: KEGG C00668 -CH$LINK: PUBCHEM 3937 +CH$LINK: PUBCHEM CID:439284 CH$LINK: INCHIKEY NBSCHQHZLSJFNQ-DVKNGEFBSA-N CH$LINK: COMPTOX DTXSID10889328 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00727.txt b/NAIST/MSBNK-NAIST-KNA00727.txt index 87e905bbf88..1dc2870fd7d 100644 --- a/NAIST/MSBNK-NAIST-KNA00727.txt +++ b/NAIST/MSBNK-NAIST-KNA00727.txt @@ -11,7 +11,7 @@ CH$SMILES: O[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O CH$IUPAC: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1 CH$LINK: CHEBI CHEBI:17665 CH$LINK: KEGG C00668 -CH$LINK: PUBCHEM 3937 +CH$LINK: PUBCHEM CID:439284 CH$LINK: INCHIKEY NBSCHQHZLSJFNQ-DVKNGEFBSA-N CH$LINK: COMPTOX DTXSID10889328 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00728.txt b/NAIST/MSBNK-NAIST-KNA00728.txt index e375b7645a2..930c25205f6 100644 --- a/NAIST/MSBNK-NAIST-KNA00728.txt +++ b/NAIST/MSBNK-NAIST-KNA00728.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15699 CH$LINK: KEGG C00263 CH$LINK: KNAPSACK C00001366 CH$LINK: NIKKAJI J9.199E -CH$LINK: PUBCHEM 3561 +CH$LINK: PUBCHEM CID:12647 CH$LINK: INCHIKEY UKAUYVFTDYCKQA-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5075159 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00729.txt b/NAIST/MSBNK-NAIST-KNA00729.txt index ae8f53db08c..9a3cd3aa021 100644 --- a/NAIST/MSBNK-NAIST-KNA00729.txt +++ b/NAIST/MSBNK-NAIST-KNA00729.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15699 CH$LINK: KEGG C00263 CH$LINK: KNAPSACK C00001366 CH$LINK: NIKKAJI J9.199E -CH$LINK: PUBCHEM 3561 +CH$LINK: PUBCHEM CID:12647 CH$LINK: INCHIKEY UKAUYVFTDYCKQA-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5075159 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00730.txt b/NAIST/MSBNK-NAIST-KNA00730.txt index 3d8e786c169..a20d41dc734 100644 --- a/NAIST/MSBNK-NAIST-KNA00730.txt +++ b/NAIST/MSBNK-NAIST-KNA00730.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15699 CH$LINK: KEGG C00263 CH$LINK: KNAPSACK C00001366 CH$LINK: NIKKAJI J9.199E -CH$LINK: PUBCHEM 3561 +CH$LINK: PUBCHEM CID:12647 CH$LINK: INCHIKEY UKAUYVFTDYCKQA-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5075159 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00736.txt b/NAIST/MSBNK-NAIST-KNA00736.txt index 47c07599414..56400b1f497 100644 --- a/NAIST/MSBNK-NAIST-KNA00736.txt +++ b/NAIST/MSBNK-NAIST-KNA00736.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17196 CH$LINK: KEGG C00152 CH$LINK: KNAPSACK C00001341 CH$LINK: NIKKAJI J9.178B -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00737.txt b/NAIST/MSBNK-NAIST-KNA00737.txt index 0408bffba85..a5176f9f70e 100644 --- a/NAIST/MSBNK-NAIST-KNA00737.txt +++ b/NAIST/MSBNK-NAIST-KNA00737.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17196 CH$LINK: KEGG C00152 CH$LINK: KNAPSACK C00001341 CH$LINK: NIKKAJI J9.178B -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00738.txt b/NAIST/MSBNK-NAIST-KNA00738.txt index b2512df1227..5ecd616ea01 100644 --- a/NAIST/MSBNK-NAIST-KNA00738.txt +++ b/NAIST/MSBNK-NAIST-KNA00738.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17196 CH$LINK: KEGG C00152 CH$LINK: KNAPSACK C00001341 CH$LINK: NIKKAJI J9.178B -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00739.txt b/NAIST/MSBNK-NAIST-KNA00739.txt index f5884620c73..021be822753 100644 --- a/NAIST/MSBNK-NAIST-KNA00739.txt +++ b/NAIST/MSBNK-NAIST-KNA00739.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17196 CH$LINK: KEGG C00152 CH$LINK: KNAPSACK C00001341 CH$LINK: NIKKAJI J9.178B -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00740.txt b/NAIST/MSBNK-NAIST-KNA00740.txt index f0182fd5cdc..2a423e82004 100644 --- a/NAIST/MSBNK-NAIST-KNA00740.txt +++ b/NAIST/MSBNK-NAIST-KNA00740.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15971 CH$LINK: KEGG C00135 CH$LINK: KNAPSACK C00001363 CH$LINK: NIKKAJI J4.881J -CH$LINK: PUBCHEM 3435 +CH$LINK: PUBCHEM CID:6274 CH$LINK: INCHIKEY HNDVDQJCIGZPNO-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID9023126 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00741.txt b/NAIST/MSBNK-NAIST-KNA00741.txt index 36050328bf5..eee65d5e23d 100644 --- a/NAIST/MSBNK-NAIST-KNA00741.txt +++ b/NAIST/MSBNK-NAIST-KNA00741.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15971 CH$LINK: KEGG C00135 CH$LINK: KNAPSACK C00001363 CH$LINK: NIKKAJI J4.881J -CH$LINK: PUBCHEM 3435 +CH$LINK: PUBCHEM CID:6274 CH$LINK: INCHIKEY HNDVDQJCIGZPNO-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID9023126 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00744.txt b/NAIST/MSBNK-NAIST-KNA00744.txt index 6ca07481d20..296367610db 100644 --- a/NAIST/MSBNK-NAIST-KNA00744.txt +++ b/NAIST/MSBNK-NAIST-KNA00744.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:18021 CH$LINK: KEGG C00074 CH$LINK: KNAPSACK C00000798 CH$LINK: NIKKAJI J9.706C -CH$LINK: PUBCHEM 3374 +CH$LINK: PUBCHEM CID:1005 CH$LINK: INCHIKEY DTBNBXWJWCWCIK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80861797 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00745.txt b/NAIST/MSBNK-NAIST-KNA00745.txt index ddd77c88061..6d2c869ee88 100644 --- a/NAIST/MSBNK-NAIST-KNA00745.txt +++ b/NAIST/MSBNK-NAIST-KNA00745.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18021 CH$LINK: KEGG C00074 CH$LINK: KNAPSACK C00000798 CH$LINK: NIKKAJI J9.706C -CH$LINK: PUBCHEM 3374 +CH$LINK: PUBCHEM CID:1005 CH$LINK: INCHIKEY DTBNBXWJWCWCIK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80861797 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00746.txt b/NAIST/MSBNK-NAIST-KNA00746.txt index 18c4351678d..1f2bb0335e8 100644 --- a/NAIST/MSBNK-NAIST-KNA00746.txt +++ b/NAIST/MSBNK-NAIST-KNA00746.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18021 CH$LINK: KEGG C00074 CH$LINK: KNAPSACK C00000798 CH$LINK: NIKKAJI J9.706C -CH$LINK: PUBCHEM 3374 +CH$LINK: PUBCHEM CID:1005 CH$LINK: INCHIKEY DTBNBXWJWCWCIK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80861797 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00747.txt b/NAIST/MSBNK-NAIST-KNA00747.txt index 7c6a3594d99..ee022e5434c 100644 --- a/NAIST/MSBNK-NAIST-KNA00747.txt +++ b/NAIST/MSBNK-NAIST-KNA00747.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18021 CH$LINK: KEGG C00074 CH$LINK: KNAPSACK C00000798 CH$LINK: NIKKAJI J9.706C -CH$LINK: PUBCHEM 3374 +CH$LINK: PUBCHEM CID:1005 CH$LINK: INCHIKEY DTBNBXWJWCWCIK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80861797 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00748.txt b/NAIST/MSBNK-NAIST-KNA00748.txt index 390e99ef3ee..6ab2a186312 100644 --- a/NAIST/MSBNK-NAIST-KNA00748.txt +++ b/NAIST/MSBNK-NAIST-KNA00748.txt @@ -13,7 +13,7 @@ CH$SMILES: OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O CH$IUPAC: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 CH$LINK: CHEBI CHEBI:48928 CH$LINK: KEGG C00345 -CH$LINK: PUBCHEM 3638 +CH$LINK: PUBCHEM CID:91493 CH$LINK: INCHIKEY BIRSGZKFKXLSJQ-SQOUGZDYSA-N CH$LINK: COMPTOX DTXSID00872623 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00749.txt b/NAIST/MSBNK-NAIST-KNA00749.txt index 6e1c1df84b7..1f992485821 100644 --- a/NAIST/MSBNK-NAIST-KNA00749.txt +++ b/NAIST/MSBNK-NAIST-KNA00749.txt @@ -12,7 +12,7 @@ CH$SMILES: OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O CH$IUPAC: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 CH$LINK: CHEBI CHEBI:48928 CH$LINK: KEGG C00345 -CH$LINK: PUBCHEM 3638 +CH$LINK: PUBCHEM CID:91493 CH$LINK: INCHIKEY BIRSGZKFKXLSJQ-SQOUGZDYSA-N CH$LINK: COMPTOX DTXSID00872623 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00750.txt b/NAIST/MSBNK-NAIST-KNA00750.txt index b1053839817..31fc009dd48 100644 --- a/NAIST/MSBNK-NAIST-KNA00750.txt +++ b/NAIST/MSBNK-NAIST-KNA00750.txt @@ -12,7 +12,7 @@ CH$SMILES: OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O CH$IUPAC: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 CH$LINK: CHEBI CHEBI:48928 CH$LINK: KEGG C00345 -CH$LINK: PUBCHEM 3638 +CH$LINK: PUBCHEM CID:91493 CH$LINK: INCHIKEY BIRSGZKFKXLSJQ-SQOUGZDYSA-N CH$LINK: COMPTOX DTXSID00872623 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00751.txt b/NAIST/MSBNK-NAIST-KNA00751.txt index 7a16213e2fd..b7dcfd3bd04 100644 --- a/NAIST/MSBNK-NAIST-KNA00751.txt +++ b/NAIST/MSBNK-NAIST-KNA00751.txt @@ -12,7 +12,7 @@ CH$SMILES: OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O CH$IUPAC: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 CH$LINK: CHEBI CHEBI:48928 CH$LINK: KEGG C00345 -CH$LINK: PUBCHEM 3638 +CH$LINK: PUBCHEM CID:91493 CH$LINK: INCHIKEY BIRSGZKFKXLSJQ-SQOUGZDYSA-N CH$LINK: COMPTOX DTXSID00872623 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00753.txt b/NAIST/MSBNK-NAIST-KNA00753.txt index 3f7a7e99bce..a8b4bbf97fb 100644 --- a/NAIST/MSBNK-NAIST-KNA00753.txt +++ b/NAIST/MSBNK-NAIST-KNA00753.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17115 CH$LINK: KEGG C00065 CH$LINK: KNAPSACK C00001393 CH$LINK: NIKKAJI J1.195I -CH$LINK: PUBCHEM 3365 +CH$LINK: PUBCHEM CID:5951 CH$LINK: INCHIKEY MTCFGRXMJLQNBG-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID60883230 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00756.txt b/NAIST/MSBNK-NAIST-KNA00756.txt index ed725645f25..13d046ea405 100644 --- a/NAIST/MSBNK-NAIST-KNA00756.txt +++ b/NAIST/MSBNK-NAIST-KNA00756.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17053 CH$LINK: KEGG C00049 CH$LINK: KNAPSACK C00001342 CH$LINK: NIKKAJI J9.169C -CH$LINK: PUBCHEM 3351 +CH$LINK: PUBCHEM CID:5960 CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID7022621 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00757.txt b/NAIST/MSBNK-NAIST-KNA00757.txt index cf665d450c8..3db76df7bd6 100644 --- a/NAIST/MSBNK-NAIST-KNA00757.txt +++ b/NAIST/MSBNK-NAIST-KNA00757.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17053 CH$LINK: KEGG C00049 CH$LINK: KNAPSACK C00001342 CH$LINK: NIKKAJI J9.169C -CH$LINK: PUBCHEM 3351 +CH$LINK: PUBCHEM CID:5960 CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID7022621 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00758.txt b/NAIST/MSBNK-NAIST-KNA00758.txt index 2cbcfde88c4..c4f03d2d728 100644 --- a/NAIST/MSBNK-NAIST-KNA00758.txt +++ b/NAIST/MSBNK-NAIST-KNA00758.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17053 CH$LINK: KEGG C00049 CH$LINK: KNAPSACK C00001342 CH$LINK: NIKKAJI J9.169C -CH$LINK: PUBCHEM 3351 +CH$LINK: PUBCHEM CID:5960 CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID7022621 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00764.txt b/NAIST/MSBNK-NAIST-KNA00764.txt index bd7a9e57ae0..c133aea563e 100644 --- a/NAIST/MSBNK-NAIST-KNA00764.txt +++ b/NAIST/MSBNK-NAIST-KNA00764.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) CH$LINK: CHEBI CHEBI:16108 CH$LINK: KEGG C00111 CH$LINK: KNAPSACK C00007560 -CH$LINK: PUBCHEM 3411 +CH$LINK: PUBCHEM CID:668 CH$LINK: INCHIKEY GNGACRATGGDKBX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6058768 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00765.txt b/NAIST/MSBNK-NAIST-KNA00765.txt index cce4f57f531..a9eab976311 100644 --- a/NAIST/MSBNK-NAIST-KNA00765.txt +++ b/NAIST/MSBNK-NAIST-KNA00765.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) CH$LINK: CHEBI CHEBI:16108 CH$LINK: KEGG C00111 CH$LINK: KNAPSACK C00007560 -CH$LINK: PUBCHEM 3411 +CH$LINK: PUBCHEM CID:668 CH$LINK: INCHIKEY GNGACRATGGDKBX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6058768 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00772.txt b/NAIST/MSBNK-NAIST-KNA00772.txt index f9661c95cc2..c35bbc9077d 100644 --- a/NAIST/MSBNK-NAIST-KNA00772.txt +++ b/NAIST/MSBNK-NAIST-KNA00772.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 57-00-1 CH$LINK: CHEBI CHEBI:16919 CH$LINK: KEGG C00300 CH$LINK: NIKKAJI J9.321A -CH$LINK: PUBCHEM 3594 +CH$LINK: PUBCHEM CID:586 CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1040451 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00773.txt b/NAIST/MSBNK-NAIST-KNA00773.txt index 40d06984e97..78aec70fbd3 100644 --- a/NAIST/MSBNK-NAIST-KNA00773.txt +++ b/NAIST/MSBNK-NAIST-KNA00773.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 57-00-1 CH$LINK: CHEBI CHEBI:16919 CH$LINK: KEGG C00300 CH$LINK: NIKKAJI J9.321A -CH$LINK: PUBCHEM 3594 +CH$LINK: PUBCHEM CID:586 CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1040451 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00774.txt b/NAIST/MSBNK-NAIST-KNA00774.txt index f5ae4d60c53..23818e468e8 100644 --- a/NAIST/MSBNK-NAIST-KNA00774.txt +++ b/NAIST/MSBNK-NAIST-KNA00774.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 57-00-1 CH$LINK: CHEBI CHEBI:16919 CH$LINK: KEGG C00300 CH$LINK: NIKKAJI J9.321A -CH$LINK: PUBCHEM 3594 +CH$LINK: PUBCHEM CID:586 CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1040451 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00775.txt b/NAIST/MSBNK-NAIST-KNA00775.txt index e5d9d97c550..f1edfa91bfd 100644 --- a/NAIST/MSBNK-NAIST-KNA00775.txt +++ b/NAIST/MSBNK-NAIST-KNA00775.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 57-00-1 CH$LINK: CHEBI CHEBI:16919 CH$LINK: KEGG C00300 CH$LINK: NIKKAJI J9.321A -CH$LINK: PUBCHEM 3594 +CH$LINK: PUBCHEM CID:586 CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1040451 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00784.txt b/NAIST/MSBNK-NAIST-KNA00784.txt index 0631fe3cf06..6bbb03d3fa2 100644 --- a/NAIST/MSBNK-NAIST-KNA00784.txt +++ b/NAIST/MSBNK-NAIST-KNA00784.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16467 CH$LINK: KEGG C00062 CH$LINK: KNAPSACK C00001340 CH$LINK: NIKKAJI J9.182K -CH$LINK: PUBCHEM 3362 +CH$LINK: PUBCHEM CID:6322 CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID6041056 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00786.txt b/NAIST/MSBNK-NAIST-KNA00786.txt index edf1371c750..fd6793e7ac8 100644 --- a/NAIST/MSBNK-NAIST-KNA00786.txt +++ b/NAIST/MSBNK-NAIST-KNA00786.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16467 CH$LINK: KEGG C00062 CH$LINK: KNAPSACK C00001340 CH$LINK: NIKKAJI J9.182K -CH$LINK: PUBCHEM 3362 +CH$LINK: PUBCHEM CID:6322 CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID6041056 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00787.txt b/NAIST/MSBNK-NAIST-KNA00787.txt index ebf7e04d129..ad6ee710763 100644 --- a/NAIST/MSBNK-NAIST-KNA00787.txt +++ b/NAIST/MSBNK-NAIST-KNA00787.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16467 CH$LINK: KEGG C00062 CH$LINK: KNAPSACK C00001340 CH$LINK: NIKKAJI J9.182K -CH$LINK: PUBCHEM 3362 +CH$LINK: PUBCHEM CID:6322 CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID6041056 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00789.txt b/NAIST/MSBNK-NAIST-KNA00789.txt index 3edc165ccb9..1509e7dce6c 100644 --- a/NAIST/MSBNK-NAIST-KNA00789.txt +++ b/NAIST/MSBNK-NAIST-KNA00789.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15978 CH$LINK: KEGG C00093 CH$LINK: KNAPSACK C00007288 CH$LINK: NIKKAJI J4.456C -CH$LINK: PUBCHEM 3393 +CH$LINK: PUBCHEM CID:439162 CH$LINK: INCHIKEY AWUCVROLDVIAJX-GSVOUGTGSA-N CH$LINK: COMPTOX DTXSID5048346 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00792.txt b/NAIST/MSBNK-NAIST-KNA00792.txt index 09b1fcb2e4b..d613d20d4d1 100644 --- a/NAIST/MSBNK-NAIST-KNA00792.txt +++ b/NAIST/MSBNK-NAIST-KNA00792.txt @@ -19,7 +19,7 @@ CH$LINK: CHEBI CHEBI:30887 CH$LINK: KEGG C00311 CH$LINK: KNAPSACK C00001188 CH$LINK: NIKKAJI J95.796H -CH$LINK: PUBCHEM 3605 +CH$LINK: PUBCHEM CID:1198 CH$LINK: INCHIKEY ODBLHEXUDAPZAU-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID60861871 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00793.txt b/NAIST/MSBNK-NAIST-KNA00793.txt index 8017cb59d36..91b756df05b 100644 --- a/NAIST/MSBNK-NAIST-KNA00793.txt +++ b/NAIST/MSBNK-NAIST-KNA00793.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30887 CH$LINK: KEGG C00311 CH$LINK: KNAPSACK C00001188 CH$LINK: NIKKAJI J95.796H -CH$LINK: PUBCHEM 3605 +CH$LINK: PUBCHEM CID:1198 CH$LINK: INCHIKEY ODBLHEXUDAPZAU-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID60861871 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00794.txt b/NAIST/MSBNK-NAIST-KNA00794.txt index db90c535b2e..ddbf68a9fc5 100644 --- a/NAIST/MSBNK-NAIST-KNA00794.txt +++ b/NAIST/MSBNK-NAIST-KNA00794.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30887 CH$LINK: KEGG C00311 CH$LINK: KNAPSACK C00001188 CH$LINK: NIKKAJI J95.796H -CH$LINK: PUBCHEM 3605 +CH$LINK: PUBCHEM CID:1198 CH$LINK: INCHIKEY ODBLHEXUDAPZAU-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID60861871 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00796.txt b/NAIST/MSBNK-NAIST-KNA00796.txt index d6e4cc3e161..e65f6ece814 100644 --- a/NAIST/MSBNK-NAIST-KNA00796.txt +++ b/NAIST/MSBNK-NAIST-KNA00796.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:17489 CH$LINK: KEGG C00575 CH$LINK: KNAPSACK C00001497 CH$LINK: NIKKAJI J4.811I -CH$LINK: PUBCHEM 3854 +CH$LINK: PUBCHEM CID:6076 CH$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID8040436 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00797.txt b/NAIST/MSBNK-NAIST-KNA00797.txt index 906ac682270..c3d9684e5f8 100644 --- a/NAIST/MSBNK-NAIST-KNA00797.txt +++ b/NAIST/MSBNK-NAIST-KNA00797.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:17489 CH$LINK: KEGG C00575 CH$LINK: KNAPSACK C00001497 CH$LINK: NIKKAJI J4.811I -CH$LINK: PUBCHEM 3854 +CH$LINK: PUBCHEM CID:6076 CH$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID8040436 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00798.txt b/NAIST/MSBNK-NAIST-KNA00798.txt index 7230b60f531..1a5325ed69f 100644 --- a/NAIST/MSBNK-NAIST-KNA00798.txt +++ b/NAIST/MSBNK-NAIST-KNA00798.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:17489 CH$LINK: KEGG C00575 CH$LINK: KNAPSACK C00001497 CH$LINK: NIKKAJI J4.811I -CH$LINK: PUBCHEM 3854 +CH$LINK: PUBCHEM CID:6076 CH$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID8040436 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00799.txt b/NAIST/MSBNK-NAIST-KNA00799.txt index a20604640b2..acd4977a5a0 100644 --- a/NAIST/MSBNK-NAIST-KNA00799.txt +++ b/NAIST/MSBNK-NAIST-KNA00799.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:17489 CH$LINK: KEGG C00575 CH$LINK: KNAPSACK C00001497 CH$LINK: NIKKAJI J4.811I -CH$LINK: PUBCHEM 3854 +CH$LINK: PUBCHEM CID:6076 CH$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID8040436 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00800.txt b/NAIST/MSBNK-NAIST-KNA00800.txt index 3ebb21b0193..700cb6ceaf0 100644 --- a/NAIST/MSBNK-NAIST-KNA00800.txt +++ b/NAIST/MSBNK-NAIST-KNA00800.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 63-38-7 CH$LINK: CHEBI CHEBI:17239 CH$LINK: KEGG C00112 CH$LINK: NIKKAJI J150.290E -CH$LINK: PUBCHEM 3412 +CH$LINK: PUBCHEM CID:6132 CH$LINK: INCHIKEY ZWIADYZPOWUWEW-XVFCMESISA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00801.txt b/NAIST/MSBNK-NAIST-KNA00801.txt index f79fd42a2d1..3b5f4b0e907 100644 --- a/NAIST/MSBNK-NAIST-KNA00801.txt +++ b/NAIST/MSBNK-NAIST-KNA00801.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 63-38-7 CH$LINK: CHEBI CHEBI:17239 CH$LINK: KEGG C00112 CH$LINK: NIKKAJI J150.290E -CH$LINK: PUBCHEM 3412 +CH$LINK: PUBCHEM CID:6132 CH$LINK: INCHIKEY ZWIADYZPOWUWEW-XVFCMESISA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00802.txt b/NAIST/MSBNK-NAIST-KNA00802.txt index 8c5d18c8d77..3994518f84b 100644 --- a/NAIST/MSBNK-NAIST-KNA00802.txt +++ b/NAIST/MSBNK-NAIST-KNA00802.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 63-38-7 CH$LINK: CHEBI CHEBI:17239 CH$LINK: KEGG C00112 CH$LINK: NIKKAJI J150.290E -CH$LINK: PUBCHEM 3412 +CH$LINK: PUBCHEM CID:6132 CH$LINK: INCHIKEY ZWIADYZPOWUWEW-XVFCMESISA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00803.txt b/NAIST/MSBNK-NAIST-KNA00803.txt index bc06061bd31..1885b3ba60e 100644 --- a/NAIST/MSBNK-NAIST-KNA00803.txt +++ b/NAIST/MSBNK-NAIST-KNA00803.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 63-38-7 CH$LINK: CHEBI CHEBI:17239 CH$LINK: KEGG C00112 CH$LINK: NIKKAJI J150.290E -CH$LINK: PUBCHEM 3412 +CH$LINK: PUBCHEM CID:6132 CH$LINK: INCHIKEY ZWIADYZPOWUWEW-XVFCMESISA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00804.txt b/NAIST/MSBNK-NAIST-KNA00804.txt index c3d0402a17b..d063796e98f 100644 --- a/NAIST/MSBNK-NAIST-KNA00804.txt +++ b/NAIST/MSBNK-NAIST-KNA00804.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16349 CH$LINK: KEGG C00327 CH$LINK: KNAPSACK C00001348 CH$LINK: NIKKAJI J5.711H -CH$LINK: PUBCHEM 3621 +CH$LINK: PUBCHEM CID:9750 CH$LINK: INCHIKEY RHGKLRLOHDJJDR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID80883373 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00805.txt b/NAIST/MSBNK-NAIST-KNA00805.txt index d1c7a443609..2d9eda54b96 100644 --- a/NAIST/MSBNK-NAIST-KNA00805.txt +++ b/NAIST/MSBNK-NAIST-KNA00805.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16349 CH$LINK: KEGG C00327 CH$LINK: KNAPSACK C00001348 CH$LINK: NIKKAJI J5.711H -CH$LINK: PUBCHEM 3621 +CH$LINK: PUBCHEM CID:9750 CH$LINK: INCHIKEY RHGKLRLOHDJJDR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID80883373 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00806.txt b/NAIST/MSBNK-NAIST-KNA00806.txt index 02631dc84e2..1d57d49a726 100644 --- a/NAIST/MSBNK-NAIST-KNA00806.txt +++ b/NAIST/MSBNK-NAIST-KNA00806.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16349 CH$LINK: KEGG C00327 CH$LINK: KNAPSACK C00001348 CH$LINK: NIKKAJI J5.711H -CH$LINK: PUBCHEM 3621 +CH$LINK: PUBCHEM CID:9750 CH$LINK: INCHIKEY RHGKLRLOHDJJDR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID80883373 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00807.txt b/NAIST/MSBNK-NAIST-KNA00807.txt index 380c6f5742b..0d6064ff4a6 100644 --- a/NAIST/MSBNK-NAIST-KNA00807.txt +++ b/NAIST/MSBNK-NAIST-KNA00807.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16349 CH$LINK: KEGG C00327 CH$LINK: KNAPSACK C00001348 CH$LINK: NIKKAJI J5.711H -CH$LINK: PUBCHEM 3621 +CH$LINK: PUBCHEM CID:9750 CH$LINK: INCHIKEY RHGKLRLOHDJJDR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID80883373 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00808.txt b/NAIST/MSBNK-NAIST-KNA00808.txt index a56a38f313f..a588646ab35 100644 --- a/NAIST/MSBNK-NAIST-KNA00808.txt +++ b/NAIST/MSBNK-NAIST-KNA00808.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:32805 CH$LINK: KEGG C00417 CH$LINK: KNAPSACK C00001177 CH$LINK: NIKKAJI J37.488A -CH$LINK: PUBCHEM 3707 +CH$LINK: PUBCHEM CID:643757 CH$LINK: INCHIKEY GTZCVFVGUGFEME-IWQZZHSRSA-N CH$LINK: COMPTOX DTXSID30883449 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00809.txt b/NAIST/MSBNK-NAIST-KNA00809.txt index 71ac8f785b3..fb571e4e243 100644 --- a/NAIST/MSBNK-NAIST-KNA00809.txt +++ b/NAIST/MSBNK-NAIST-KNA00809.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:32805 CH$LINK: KEGG C00417 CH$LINK: KNAPSACK C00001177 CH$LINK: NIKKAJI J37.488A -CH$LINK: PUBCHEM 3707 +CH$LINK: PUBCHEM CID:643757 CH$LINK: INCHIKEY GTZCVFVGUGFEME-IWQZZHSRSA-N CH$LINK: COMPTOX DTXSID30883449 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00810.txt b/NAIST/MSBNK-NAIST-KNA00810.txt index 5a5f4920ded..7bf2cc04312 100644 --- a/NAIST/MSBNK-NAIST-KNA00810.txt +++ b/NAIST/MSBNK-NAIST-KNA00810.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:32805 CH$LINK: KEGG C00417 CH$LINK: KNAPSACK C00001177 CH$LINK: NIKKAJI J37.488A -CH$LINK: PUBCHEM 3707 +CH$LINK: PUBCHEM CID:643757 CH$LINK: INCHIKEY GTZCVFVGUGFEME-IWQZZHSRSA-N CH$LINK: COMPTOX DTXSID30883449 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00811.txt b/NAIST/MSBNK-NAIST-KNA00811.txt index 692c3f44970..62fb23c6cb2 100644 --- a/NAIST/MSBNK-NAIST-KNA00811.txt +++ b/NAIST/MSBNK-NAIST-KNA00811.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:32805 CH$LINK: KEGG C00417 CH$LINK: KNAPSACK C00001177 CH$LINK: NIKKAJI J37.488A -CH$LINK: PUBCHEM 3707 +CH$LINK: PUBCHEM CID:643757 CH$LINK: INCHIKEY GTZCVFVGUGFEME-IWQZZHSRSA-N CH$LINK: COMPTOX DTXSID30883449 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00812.txt b/NAIST/MSBNK-NAIST-KNA00812.txt index b8fbdcafaf1..3859fff8950 100644 --- a/NAIST/MSBNK-NAIST-KNA00812.txt +++ b/NAIST/MSBNK-NAIST-KNA00812.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30769 CH$LINK: KEGG C00158 CH$LINK: KNAPSACK C00007619 CH$LINK: NIKKAJI J2.824J -CH$LINK: PUBCHEM 3458 +CH$LINK: PUBCHEM CID:311 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3020332 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00813.txt b/NAIST/MSBNK-NAIST-KNA00813.txt index 0180fe0febe..6969412a2f8 100644 --- a/NAIST/MSBNK-NAIST-KNA00813.txt +++ b/NAIST/MSBNK-NAIST-KNA00813.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:30769 CH$LINK: KEGG C00158 CH$LINK: KNAPSACK C00007619 CH$LINK: NIKKAJI J2.824J -CH$LINK: PUBCHEM 3458 +CH$LINK: PUBCHEM CID:311 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3020332 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00814.txt b/NAIST/MSBNK-NAIST-KNA00814.txt index af9a35fb22c..f9a9fada9e3 100644 --- a/NAIST/MSBNK-NAIST-KNA00814.txt +++ b/NAIST/MSBNK-NAIST-KNA00814.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:30769 CH$LINK: KEGG C00158 CH$LINK: KNAPSACK C00007619 CH$LINK: NIKKAJI J2.824J -CH$LINK: PUBCHEM 3458 +CH$LINK: PUBCHEM CID:311 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3020332 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00816.txt b/NAIST/MSBNK-NAIST-KNA00816.txt index 1f000f3a985..1f44ca5374b 100644 --- a/NAIST/MSBNK-NAIST-KNA00816.txt +++ b/NAIST/MSBNK-NAIST-KNA00816.txt @@ -21,7 +21,7 @@ CH$LINK: CHEBI CHEBI:16027 CH$LINK: KEGG C00020 CH$LINK: KNAPSACK C00019347 CH$LINK: NIKKAJI J4.814C -CH$LINK: PUBCHEM 3322 +CH$LINK: PUBCHEM CID:6083 CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID5022560 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00817.txt b/NAIST/MSBNK-NAIST-KNA00817.txt index d3fe48446cc..33f501ce212 100644 --- a/NAIST/MSBNK-NAIST-KNA00817.txt +++ b/NAIST/MSBNK-NAIST-KNA00817.txt @@ -21,7 +21,7 @@ CH$LINK: CHEBI CHEBI:16027 CH$LINK: KEGG C00020 CH$LINK: KNAPSACK C00019347 CH$LINK: NIKKAJI J4.814C -CH$LINK: PUBCHEM 3322 +CH$LINK: PUBCHEM CID:6083 CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID5022560 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00818.txt b/NAIST/MSBNK-NAIST-KNA00818.txt index cbab53d5539..72231d5e21e 100644 --- a/NAIST/MSBNK-NAIST-KNA00818.txt +++ b/NAIST/MSBNK-NAIST-KNA00818.txt @@ -21,7 +21,7 @@ CH$LINK: CHEBI CHEBI:16027 CH$LINK: KEGG C00020 CH$LINK: KNAPSACK C00019347 CH$LINK: NIKKAJI J4.814C -CH$LINK: PUBCHEM 3322 +CH$LINK: PUBCHEM CID:6083 CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID5022560 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00819.txt b/NAIST/MSBNK-NAIST-KNA00819.txt index 96d193d3179..470f38343ce 100644 --- a/NAIST/MSBNK-NAIST-KNA00819.txt +++ b/NAIST/MSBNK-NAIST-KNA00819.txt @@ -21,7 +21,7 @@ CH$LINK: CHEBI CHEBI:16027 CH$LINK: KEGG C00020 CH$LINK: KNAPSACK C00019347 CH$LINK: NIKKAJI J4.814C -CH$LINK: PUBCHEM 3322 +CH$LINK: PUBCHEM CID:6083 CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID5022560 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00822.txt b/NAIST/MSBNK-NAIST-KNA00822.txt index 608f1ef5cd0..2c9f74e72bb 100644 --- a/NAIST/MSBNK-NAIST-KNA00822.txt +++ b/NAIST/MSBNK-NAIST-KNA00822.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/ CH$LINK: CHEBI CHEBI:17794 CH$LINK: KEGG C00197 CH$LINK: KNAPSACK C00019551 -CH$LINK: PUBCHEM 3497 +CH$LINK: PUBCHEM CID:439183 CH$LINK: INCHIKEY OSJPPGNTCRNQQC-UWTATZPHSA-N AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT diff --git a/NAIST/MSBNK-NAIST-KNA00824.txt b/NAIST/MSBNK-NAIST-KNA00824.txt index 4a79b8bf748..45375a34bd2 100644 --- a/NAIST/MSBNK-NAIST-KNA00824.txt +++ b/NAIST/MSBNK-NAIST-KNA00824.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 20398-34-9 CH$LINK: CHEBI CHEBI:16761 CH$LINK: KEGG C00008 CH$LINK: KNAPSACK C00019353 -CH$LINK: PUBCHEM 3310 +CH$LINK: PUBCHEM CID:6022 CH$LINK: INCHIKEY XTWYTFMLZFPYCI-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID60883210 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/NAIST/MSBNK-NAIST-KNA00825.txt b/NAIST/MSBNK-NAIST-KNA00825.txt index c7d74514b71..bb6d10adfc5 100644 --- a/NAIST/MSBNK-NAIST-KNA00825.txt +++ b/NAIST/MSBNK-NAIST-KNA00825.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 20398-34-9 CH$LINK: CHEBI CHEBI:16761 CH$LINK: KEGG C00008 CH$LINK: KNAPSACK C00019353 -CH$LINK: PUBCHEM 3310 +CH$LINK: PUBCHEM CID:6022 CH$LINK: INCHIKEY XTWYTFMLZFPYCI-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID60883210 AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00027.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00027.txt index 5a717d60228..755dfd5bc50 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00027.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00027.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 890-38-0 CH$LINK: CHEBI CHEBI:28997 CH$LINK: CHEMSPIDER 58569 CH$LINK: KEGG C05512 -CH$LINK: PUBCHEM 65058 +CH$LINK: PUBCHEM CID:65058 CH$LINK: INCHIKEY VGONTNSXDCQUGY-RRKCRQDMSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00028.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00028.txt index 50c73f228d0..72f498f3413 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00028.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00028.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 890-38-0 CH$LINK: CHEBI CHEBI:28997 CH$LINK: CHEMSPIDER 58569 CH$LINK: KEGG C05512 -CH$LINK: PUBCHEM 65058 +CH$LINK: PUBCHEM CID:65058 CH$LINK: INCHIKEY VGONTNSXDCQUGY-RRKCRQDMSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00029.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00029.txt index 9d8c1eadfef..e3b679f5f58 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00029.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00029.txt @@ -13,7 +13,7 @@ CH$SMILES: OC(C1)O[C@H](COP(O)(O)=O)[C@@H](O)1 CH$IUPAC: InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1 CH$LINK: CAS 7685-50-9 CH$LINK: CHEMSPIDER 615 -CH$LINK: PUBCHEM 635 +CH$LINK: PUBCHEM CID:635 CH$LINK: INCHIKEY KKZFLSZAWCYPOC-PYHARJCCSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00057.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00057.txt index 3d3b6f344fb..32b76ba662f 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00057.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00057.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 5142-23-4 CH$LINK: CHEBI CHEBI:1590 38635 CH$LINK: CHEMSPIDER 1610 CH$LINK: KEGG C00913 -CH$LINK: PUBCHEM 1673 +CH$LINK: PUBCHEM CID:1673 CH$LINK: INCHIKEY FSASIHFSFGAIJM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80199406 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00129.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00129.txt index b622bdd5a99..5327e50b099 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00129.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00129.txt @@ -12,7 +12,7 @@ CH$SMILES: CC(O)C(O)c(c2)nc(C(=O)1)c(n2)N=C(N)N1 CH$IUPAC: InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1 CH$LINK: CAS 22150-76-1 CH$LINK: CHEMSPIDER 392795 -CH$LINK: PUBCHEM 445040 +CH$LINK: PUBCHEM CID:445040 CH$LINK: INCHIKEY LHQIJBMDNUYRAM-DZSWIPIPSA-N CH$LINK: COMPTOX DTXSID30912041 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00151.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00151.txt index b4504dda726..6b667a66d38 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00151.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00151.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,1 CH$LINK: CAS 685-73-4 CH$LINK: CHEBI CHEBI:130140 CH$LINK: CHEMSPIDER 590 -CH$LINK: PUBCHEM 610 +CH$LINK: PUBCHEM CID:610 CH$LINK: INCHIKEY AEMOLEFTQBMNLQ-YMDCURPLSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00152.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00152.txt index af5f5f3d1cb..e55fc9657ea 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00152.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00152.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,1 CH$LINK: CAS 685-73-4 CH$LINK: CHEBI CHEBI:130140 CH$LINK: CHEMSPIDER 590 -CH$LINK: PUBCHEM 610 +CH$LINK: PUBCHEM CID:610 CH$LINK: INCHIKEY AEMOLEFTQBMNLQ-YMDCURPLSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00153.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00153.txt index 376c6836ef9..1f36324bd4a 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00153.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00153.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26) CH$LINK: CAS 512-69-6 CH$LINK: CHEBI CHEBI:397485 CH$LINK: CHEMSPIDER 10102 -CH$LINK: PUBCHEM 10542 +CH$LINK: PUBCHEM CID:10542 CH$LINK: INCHIKEY MUPFEKGTMRGPLJ-ZQSKZDJDSA-N CH$LINK: COMPTOX DTXSID8041111 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00173.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00173.txt index 4fe175279b1..d4e95d5ff0f 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00173.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00173.txt @@ -13,7 +13,7 @@ CH$SMILES: OC(O1)[C@H](N)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O CH$IUPAC: InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1 CH$LINK: CAS 3616-42-0 CH$LINK: CHEMSPIDER 589 -CH$LINK: PUBCHEM 609 +CH$LINK: PUBCHEM CID:609 CH$LINK: INCHIKEY XHMJOUIAFHJHBW-IVMDWMLBSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00174.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00174.txt index c0c46460671..c791669e73b 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00174.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00174.txt @@ -13,7 +13,7 @@ CH$SMILES: OC(O1)[C@H](N)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O CH$IUPAC: InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1 CH$LINK: CAS 3616-42-0 CH$LINK: CHEMSPIDER 589 -CH$LINK: PUBCHEM 609 +CH$LINK: PUBCHEM CID:609 CH$LINK: INCHIKEY XHMJOUIAFHJHBW-IVMDWMLBSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00175.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00175.txt index 2dbde117f49..469f44160ff 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00175.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00175.txt @@ -13,7 +13,7 @@ CH$SMILES: OC(O1)[C@H](N)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O CH$IUPAC: InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1 CH$LINK: CAS 3616-42-0 CH$LINK: CHEMSPIDER 589 -CH$LINK: PUBCHEM 609 +CH$LINK: PUBCHEM CID:609 CH$LINK: INCHIKEY XHMJOUIAFHJHBW-IVMDWMLBSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00176.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00176.txt index 0238b42f011..03653a9b8db 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00176.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00176.txt @@ -13,7 +13,7 @@ CH$SMILES: OC(O1)[C@H](N)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O CH$IUPAC: InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1 CH$LINK: CAS 3616-42-0 CH$LINK: CHEMSPIDER 589 -CH$LINK: PUBCHEM 609 +CH$LINK: PUBCHEM CID:609 CH$LINK: INCHIKEY XHMJOUIAFHJHBW-IVMDWMLBSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00177.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00177.txt index ce497ad5a33..3f2e6fd860a 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00177.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00177.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,1 CH$LINK: CAS 6556-12-3 CH$LINK: CHEBI CHEBI:130140 CH$LINK: CHEMSPIDER 590 -CH$LINK: PUBCHEM 610 +CH$LINK: PUBCHEM CID:610 CH$LINK: INCHIKEY AEMOLEFTQBMNLQ-AQKNRBDQSA-N CH$LINK: COMPTOX DTXSID50894097 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00178.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00178.txt index ecf54441f00..f3859ffe991 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00178.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00178.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,1 CH$LINK: CAS 6556-12-3 CH$LINK: CHEBI CHEBI:130140 CH$LINK: CHEMSPIDER 590 -CH$LINK: PUBCHEM 610 +CH$LINK: PUBCHEM CID:610 CH$LINK: INCHIKEY AEMOLEFTQBMNLQ-AQKNRBDQSA-N CH$LINK: COMPTOX DTXSID50894097 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00210.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00210.txt index 04b66fe06cf..5b2c8ad9a13 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00210.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00210.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 CH$LINK: CAS 50-69-1 CH$LINK: CHEBI CHEBI:130464 CH$LINK: CHEMSPIDER 968 -CH$LINK: PUBCHEM 993 +CH$LINK: PUBCHEM CID:993 CH$LINK: INCHIKEY HMFHBZSHGGEWLO-SOOFDHNKSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00211.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00211.txt index 6b0d70ca464..afb4ff6935d 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00211.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00211.txt @@ -12,7 +12,7 @@ CH$SMILES: OCC(O)(O1)C(O)C(O)C1 CH$IUPAC: InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5?/m1/s1 CH$LINK: CAS 488-84-6 CH$LINK: CHEMSPIDER 71354 -CH$LINK: PUBCHEM 79021 +CH$LINK: PUBCHEM CID:79021 CH$LINK: INCHIKEY LQXVFWRQNMEDEE-ZZKAVYKESA-N CH$LINK: COMPTOX DTXSID70964120 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00281.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00281.txt index a273bbf2e31..0bf0837754e 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00281.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00281.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9 CH$LINK: CAS 58-63-9 CH$LINK: CHEBI CHEBI:105792 CH$LINK: CHEMSPIDER 782 -CH$LINK: PUBCHEM 804 +CH$LINK: PUBCHEM CID:804 CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID2045993 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00283.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00283.txt index 2359f2b555e..602fb1fcdbb 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00283.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00283.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 87-89-8 CH$LINK: CHEBI CHEBI:17268 23927 27372 27374 27987 25492 24848 23311 22357 10642 CH$LINK: CHEMSPIDER 868 CH$LINK: KEGG C00137 C06153 C06152 -CH$LINK: PUBCHEM 892 +CH$LINK: PUBCHEM CID:892 CH$LINK: INCHIKEY CDAISMWEOUEBRE-GPIVLXJGSA-N CH$LINK: COMPTOX DTXSID7023146 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00298.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00298.txt index b1dd782a2da..cd559e13cbc 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00298.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00298.txt @@ -12,7 +12,7 @@ CH$SMILES: OC(=O)C(N)CSCC(N)C(O)=O CH$IUPAC: InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 CH$LINK: CAS 922-55-4 CH$LINK: CHEMSPIDER 224871 -CH$LINK: PUBCHEM 256406 +CH$LINK: PUBCHEM CID:256406 CH$LINK: INCHIKEY DWPCPZJAHOETAG-IMJSIDKUSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00351.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00351.txt index e075d98d380..c4de659d244 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00351.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00351.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9( CH$LINK: CAS 585-99-9 CH$LINK: CHEBI CHEBI:113902 CH$LINK: CHEMSPIDER 849 -CH$LINK: PUBCHEM 872 +CH$LINK: PUBCHEM CID:872 CH$LINK: INCHIKEY DLRVVLDZNNYCBX-ABXHMFFYSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00352.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00352.txt index a211152d19d..aee61399f5c 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00352.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00352.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9( CH$LINK: CAS 585-99-9 CH$LINK: CHEBI CHEBI:113902 CH$LINK: CHEMSPIDER 849 -CH$LINK: PUBCHEM 872 +CH$LINK: PUBCHEM CID:872 CH$LINK: INCHIKEY DLRVVLDZNNYCBX-ABXHMFFYSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00356.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00356.txt index 2f5e40a53a3..59d748b6a7b 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00356.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00356.txt @@ -13,7 +13,7 @@ CH$SMILES: CCC=CCC(C(=O)1)C(CC1)CC(=O)OC CH$IUPAC: InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/t10-,11+/m0/s1 CH$LINK: CAS 39924-52-2 CH$LINK: CHEMSPIDER 56176 -CH$LINK: PUBCHEM 62388 +CH$LINK: PUBCHEM CID:62388 CH$LINK: INCHIKEY GEWDNTWNSAZUDX-BXXZLRJFSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00357.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00357.txt index 9a294285ba0..1c4491d5896 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00357.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00357.txt @@ -13,7 +13,7 @@ CH$SMILES: CCC=CCC(C(=O)1)C(CC1)CC(=O)OC CH$IUPAC: InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/t10-,11+/m0/s1 CH$LINK: CAS 39924-52-2 CH$LINK: CHEMSPIDER 56176 -CH$LINK: PUBCHEM 62388 +CH$LINK: PUBCHEM CID:62388 CH$LINK: INCHIKEY GEWDNTWNSAZUDX-BXXZLRJFSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00426.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00426.txt index 9e04f8fdc9c..e5a663dfc3b 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00426.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00426.txt @@ -12,7 +12,7 @@ CH$SMILES: COc(c(OC)5)cc(cc(OC)5)C(c21)C([H])(C(=O)4)C([H])(CO4)C(O)c(cc(O3)c(OC CH$IUPAC: InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 CH$LINK: CAS 518-28-5 CH$LINK: CHEMSPIDER 4699 -CH$LINK: PUBCHEM 4865 +CH$LINK: PUBCHEM CID:4865 CH$LINK: INCHIKEY YJGVMLPVUAXIQN-XVVDYKMHSA-N CH$LINK: COMPTOX DTXSID3045645 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00427.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00427.txt index e05c21ebc69..07e970e7655 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00427.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00427.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 126-49-8 CH$LINK: CHEBI CHEBI:16666 29934 CH$LINK: CHEMSPIDER 1001 CH$LINK: KEGG C00254 -CH$LINK: PUBCHEM 3553 +CH$LINK: PUBCHEM CID:1028 CH$LINK: INCHIKEY FPWMCUPFBRFMLH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID60894109 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00440.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00440.txt index 3de29076c6b..22017d34eb3 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00440.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00440.txt @@ -12,7 +12,7 @@ CH$SMILES: OC(=O)[C@@](O)(C1)C[C@@H](O)[C@H](O)[C@H](O)1 CH$IUPAC: InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 CH$LINK: CAS 77-95-2 CH$LINK: CHEMSPIDER 1035 -CH$LINK: PUBCHEM 1064 +CH$LINK: PUBCHEM CID:1064 CH$LINK: INCHIKEY AAWZDTNXLSGCEK-WYWMIBKRSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00451.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00451.txt index bf54b80f2ab..f05aeb433f9 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00451.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00451.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)2 CH$LINK: CAS 138-52-3 CH$LINK: CHEBI CHEBI:241607 CH$LINK: CHEMSPIDER 4961 -CH$LINK: PUBCHEM 5145 +CH$LINK: PUBCHEM CID:5145 CH$LINK: INCHIKEY NGFMICBWJRZIBI-UJPOAAIJSA-N CH$LINK: COMPTOX DTXSID10883326 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00467.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00467.txt index 98e69bfa26b..5edb7521c52 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00467.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00467.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(1 CH$LINK: CAS 57-50-1 CH$LINK: CHEBI CHEBI:167923 CH$LINK: CHEMSPIDER 1083 -CH$LINK: PUBCHEM 1115 +CH$LINK: PUBCHEM CID:1115 CH$LINK: INCHIKEY CZMRCDWAGMRECN-UGDNZRGBSA-N CH$LINK: COMPTOX DTXSID2021288 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00477.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00477.txt index 79c3829caca..5c13f97b466 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00477.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00477.txt @@ -12,7 +12,7 @@ CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H](O2)[C@H](O)[C@@H] CH$IUPAC: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 CH$LINK: CAS 99-20-7 CH$LINK: CHEMSPIDER 1111 -CH$LINK: PUBCHEM 1143 +CH$LINK: PUBCHEM CID:1143 CH$LINK: INCHIKEY HDTRYLNUVZCQOY-LIZSDCNHSA-N CH$LINK: COMPTOX DTXSID3048102 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00486.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00486.txt index 658ca522477..582bc58334f 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00486.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00486.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1- CH$LINK: CAS 58-96-8 CH$LINK: CHEBI CHEBI:210497 CH$LINK: CHEMSPIDER 1144 -CH$LINK: PUBCHEM 1177 +CH$LINK: PUBCHEM CID:1177 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00487.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00487.txt index 95f0238870c..b05e933c561 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00487.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00487.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1- CH$LINK: CAS 58-96-8 CH$LINK: CHEBI CHEBI:210497 CH$LINK: CHEMSPIDER 1144 -CH$LINK: PUBCHEM 1177 +CH$LINK: PUBCHEM CID:1177 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00490.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00490.txt index ff97b8ac1ab..9dd35fb4176 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00490.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00490.txt @@ -12,7 +12,7 @@ CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N2)c(n3)C(=O)NC(=O)2 CH$IUPAC: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 CH$LINK: CAS 146-80-5 CH$LINK: CHEMSPIDER 1152 -CH$LINK: PUBCHEM 1189 +CH$LINK: PUBCHEM CID:1189 CH$LINK: INCHIKEY UBORTCNDUKBEOP-UUOKFMHZSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00492.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00492.txt index 19bbd880c35..595fe6551fd 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF00492.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF00492.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+ CH$LINK: CAS 87-99-0 CH$LINK: CHEBI CHEBI:15963 17151 CH$LINK: CHEMSPIDER 6646 -CH$LINK: PUBCHEM 6912 +CH$LINK: PUBCHEM CID:6912 CH$LINK: INCHIKEY HEBKCHPVOIAQTA-SCDXWVJYSA-N CH$LINK: COMPTOX DTXSID7042514 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01000.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01000.txt index a7ea45dbadb..9d7abb9d52b 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01000.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01000.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16977 CH$LINK: KEGG C00041 CH$LINK: KNAPSACK C00001332 CH$LINK: NIKKAJI J9.168E -CH$LINK: PUBCHEM 3343 +CH$LINK: PUBCHEM CID:5950 CH$LINK: INCHIKEY QNAYBMKLOCPYGJ-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID20873899 AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7890A series GC system, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01001.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01001.txt index c9522da6474..40af83ecf39 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01001.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01001.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15428 CH$LINK: KEGG C00037 CH$LINK: KNAPSACK C00001361 CH$LINK: NIKKAJI J1.163K -CH$LINK: PUBCHEM 3339 +CH$LINK: PUBCHEM CID:750 CH$LINK: INCHIKEY DHMQDGOQFOQNFH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9020667 AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7891A series GC system, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01002.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01002.txt index 298fce5c783..e702de3177c 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01002.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01002.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16414 CH$LINK: KEGG C00183 CH$LINK: KNAPSACK C00001398 CH$LINK: NIKKAJI J9.179K -CH$LINK: PUBCHEM 3483 +CH$LINK: PUBCHEM CID:6287 CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID40883233 AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7892A series GC system, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01003.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01003.txt index 487dde88108..ab9700af7be 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01003.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01003.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15603 CH$LINK: KEGG C00123 CH$LINK: KNAPSACK C00001377 CH$LINK: NIKKAJI J1.167C -CH$LINK: PUBCHEM 3423 +CH$LINK: PUBCHEM CID:6106 CH$LINK: INCHIKEY ROHFNLRQFUQHCH-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID9023203 AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7893A series GC system, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01004.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01004.txt index 51b3283fb46..6ea69106125 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01004.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01004.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17191 CH$LINK: KEGG C00407 CH$LINK: KNAPSACK C00001374 CH$LINK: NIKKAJI J2.818E -CH$LINK: PUBCHEM 3697 +CH$LINK: PUBCHEM CID:6306 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-WHFBIAKZSA-N CH$LINK: COMPTOX DTXSID1047441 AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7894A series GC system, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01005.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01005.txt index f25d94caa2c..537360b8bf4 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01005.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01005.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16857 CH$LINK: KEGG C00188 CH$LINK: KNAPSACK C00001394 CH$LINK: NIKKAJI J21.883I -CH$LINK: PUBCHEM 3488 +CH$LINK: PUBCHEM CID:6288 CH$LINK: INCHIKEY AYFVYJQAPQTCCC-GBXIJSLDSA-N CH$LINK: COMPTOX DTXSID2046412 AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7895A series GC system, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01006.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01006.txt index 3b559b7122a..f5548de2bf4 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01006.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01006.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17203 CH$LINK: KEGG C00148 CH$LINK: KNAPSACK C00001388 CH$LINK: NIKKAJI J9.117K -CH$LINK: PUBCHEM 3448 +CH$LINK: PUBCHEM CID:145742 CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5044021 AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7896A series GC system, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01007.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01007.txt index 44eab97ea65..8e8c3cdd6ed 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01007.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01007.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16643 CH$LINK: KEGG C00073 CH$LINK: KNAPSACK C00001379 CH$LINK: NIKKAJI J9.174J -CH$LINK: PUBCHEM 3373 +CH$LINK: PUBCHEM CID:6137 CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5040548 AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7897A series GC system, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01008.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01008.txt index 3029250fe24..62467d6ea39 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01008.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01008.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17115 CH$LINK: KEGG C00065 CH$LINK: KNAPSACK C00001393 CH$LINK: NIKKAJI J1.195I -CH$LINK: PUBCHEM 3365 +CH$LINK: PUBCHEM CID:5951 CH$LINK: INCHIKEY MTCFGRXMJLQNBG-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID60883230 AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7898A series GC system, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01010.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01010.txt index 0e1c059bb7c..afa8319a0d8 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01010.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01010.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17053 CH$LINK: KEGG C00049 CH$LINK: KNAPSACK C00001342 CH$LINK: NIKKAJI J9.169C -CH$LINK: PUBCHEM 3351 +CH$LINK: PUBCHEM CID:5960 CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID7022621 AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7900A series GC system, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01011.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01011.txt index 3de3850225d..09e69fe16f6 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01011.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01011.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17561 CH$LINK: KEGG C00097 CH$LINK: KNAPSACK C00001351 CH$LINK: NIKKAJI J9.167G -CH$LINK: PUBCHEM 3397 +CH$LINK: PUBCHEM CID:5862 CH$LINK: INCHIKEY XUJNEKJLAYXESH-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID8022876 AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7901A series GC system, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01012.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01012.txt index 9f09682a9ec..f7133654af6 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01012.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01012.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16015 CH$LINK: KEGG C00025 CH$LINK: KNAPSACK C00001358 CH$LINK: NIKKAJI J9.171E -CH$LINK: PUBCHEM 3327 +CH$LINK: PUBCHEM CID:33032 CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5020659 AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7902A series GC system, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01013.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01013.txt index 2e1b7395841..23acecf1347 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01013.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01013.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17196 CH$LINK: KEGG C00152 CH$LINK: KNAPSACK C00001341 CH$LINK: NIKKAJI J9.178B -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7903A series GC system, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01014.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01014.txt index 0d2fa70d895..f4b86ec4604 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01014.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01014.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18019 CH$LINK: KEGG C00047 CH$LINK: KNAPSACK C00001378 CH$LINK: NIKKAJI J9.176F -CH$LINK: PUBCHEM 3349 +CH$LINK: PUBCHEM CID:5962 CH$LINK: INCHIKEY KDXKERNSBIXSRK-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID6023232 AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7904A series GC system, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01015.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01015.txt index 70e2c1f928f..a258328c7e1 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01015.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01015.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18050 CH$LINK: KEGG C00064 CH$LINK: KNAPSACK C00001359 CH$LINK: NIKKAJI J9.170G -CH$LINK: PUBCHEM 3364 +CH$LINK: PUBCHEM CID:5961 CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID1023100 AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7905A series GC system, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01016.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01016.txt index 236eae89fda..3dff4c80b31 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01016.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01016.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 71-00-1 CH$LINK: KEGG C00135 CH$LINK: KNAPSACK C00001363 CH$LINK: NIKKAJI J4.881J -CH$LINK: PUBCHEM 3435 +CH$LINK: PUBCHEM CID:6274 CH$LINK: INCHIKEY HNDVDQJCIGZPNO-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID9023126 AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7906A series GC system, Agilent Technologies diff --git a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01017.txt b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01017.txt index 973c57a754e..a2c7c7ab218 100644 --- a/Osaka_Univ/MSBNK-Osaka_Univ-OUF01017.txt +++ b/Osaka_Univ/MSBNK-Osaka_Univ-OUF01017.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: KEGG C00082 CH$LINK: KNAPSACK C00001397 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7907A series GC system, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010003.txt b/RIKEN/MSBNK-RIKEN-PR010003.txt index 1f1439117a8..cbe87e176af 100644 --- a/RIKEN/MSBNK-RIKEN-PR010003.txt +++ b/RIKEN/MSBNK-RIKEN-PR010003.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:30769 CH$LINK: CHEMPDB CIT CH$LINK: KEGG C00158 CH$LINK: NIKKAJI J2.824J -CH$LINK: PUBCHEM 3458 +CH$LINK: PUBCHEM CID:311 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3020332 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010004.txt b/RIKEN/MSBNK-RIKEN-PR010004.txt index c2555bc9706..81b48a53fb6 100644 --- a/RIKEN/MSBNK-RIKEN-PR010004.txt +++ b/RIKEN/MSBNK-RIKEN-PR010004.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 1135-24-6 CH$LINK: CHEBI CHEBI:17620 CH$LINK: KEGG C01494 CH$LINK: NIKKAJI J7.273G -CH$LINK: PUBCHEM 4664 +CH$LINK: PUBCHEM CID:445858 CH$LINK: INCHIKEY KSEBMYQBYZTDHS-HWKANZROSA-N CH$LINK: COMPTOX DTXSID70892035 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010005.txt b/RIKEN/MSBNK-RIKEN-PR010005.txt index bb29dbdfd2d..81c8a583a2e 100644 --- a/RIKEN/MSBNK-RIKEN-PR010005.txt +++ b/RIKEN/MSBNK-RIKEN-PR010005.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:16119 CH$LINK: CHEMPDB SKM CH$LINK: KEGG C00493 CH$LINK: NIKKAJI J3.267K -CH$LINK: PUBCHEM 3776 +CH$LINK: PUBCHEM CID:8742 CH$LINK: INCHIKEY JXOHGGNKMLTUBP-HSUXUTPPSA-N CH$LINK: COMPTOX DTXSID4032039 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010006.txt b/RIKEN/MSBNK-RIKEN-PR010006.txt index aae8ffdcedd..1e6f897974e 100644 --- a/RIKEN/MSBNK-RIKEN-PR010006.txt +++ b/RIKEN/MSBNK-RIKEN-PR010006.txt @@ -10,9 +10,9 @@ CH$FORMULA: C9H13NO2 CH$EXACT_MASS: 167.09463 CH$SMILES: CNC[C@H](O)c(c1)cc(O)cc1 CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 -CH$LINK: CAS 61-76-7 -CH$LINK: KEGG C07442 -CH$LINK: PUBCHEM 9646 +CH$LINK: CAS 59-42-7 +CH$LINK: KEGG C07441 +CH$LINK: PUBCHEM CID:6041 CH$LINK: INCHIKEY SONNWYBIRXJNDC-VIFPVBQESA-N CH$LINK: COMPTOX DTXSID9023465 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010007.txt b/RIKEN/MSBNK-RIKEN-PR010007.txt index b9e2593fd67..c79c04432f4 100644 --- a/RIKEN/MSBNK-RIKEN-PR010007.txt +++ b/RIKEN/MSBNK-RIKEN-PR010007.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 22059-21-8 CH$LINK: CHEBI CHEBI:30526 CH$LINK: KEGG C01234 CH$LINK: NIKKAJI J83.133F -CH$LINK: PUBCHEM 4455 +CH$LINK: PUBCHEM CID:535 CH$LINK: INCHIKEY PAJPWUMXBYXFCZ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9039577 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010008.txt b/RIKEN/MSBNK-RIKEN-PR010008.txt index 8cdc20ee4ae..53bbb9d570f 100644 --- a/RIKEN/MSBNK-RIKEN-PR010008.txt +++ b/RIKEN/MSBNK-RIKEN-PR010008.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 156-38-7 CH$LINK: CHEBI CHEBI:18101 CH$LINK: KEGG C00642 CH$LINK: NIKKAJI J5.873D -CH$LINK: PUBCHEM 3915 +CH$LINK: PUBCHEM CID:127 CH$LINK: INCHIKEY XQXPVVBIMDBYFF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5059745 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010010.txt b/RIKEN/MSBNK-RIKEN-PR010010.txt index cc94f64e284..c0e30a59861 100644 --- a/RIKEN/MSBNK-RIKEN-PR010010.txt +++ b/RIKEN/MSBNK-RIKEN-PR010010.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:18127 CH$LINK: CHEMPDB N2P CH$LINK: KEGG C01672 CH$LINK: NIKKAJI J5.771A -CH$LINK: PUBCHEM 4816 +CH$LINK: PUBCHEM CID:273 CH$LINK: INCHIKEY VHRGRCVQAFMJIZ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5075448 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010011.txt b/RIKEN/MSBNK-RIKEN-PR010011.txt index cfc6f011459..19343f72c3c 100644 --- a/RIKEN/MSBNK-RIKEN-PR010011.txt +++ b/RIKEN/MSBNK-RIKEN-PR010011.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:27732 CH$LINK: CHEMPDB CFF CH$LINK: KEGG C07481 CH$LINK: NIKKAJI J2.330B -CH$LINK: PUBCHEM 9684 +CH$LINK: PUBCHEM CID:2519 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0020232 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010013.txt b/RIKEN/MSBNK-RIKEN-PR010013.txt index 476ccfb5d5b..65888404d01 100644 --- a/RIKEN/MSBNK-RIKEN-PR010013.txt +++ b/RIKEN/MSBNK-RIKEN-PR010013.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 56-81-5 CH$LINK: CHEBI CHEBI:17754 CH$LINK: KEGG C00116 CH$LINK: NIKKAJI J1.916J -CH$LINK: PUBCHEM 3416 +CH$LINK: PUBCHEM CID:753 CH$LINK: INCHIKEY PEDCQBHIVMGVHV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9020663 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010014.txt b/RIKEN/MSBNK-RIKEN-PR010014.txt index adfb684dd00..f6057c71575 100644 --- a/RIKEN/MSBNK-RIKEN-PR010014.txt +++ b/RIKEN/MSBNK-RIKEN-PR010014.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15428 CH$LINK: CHEMPDB GLY CH$LINK: KEGG C00037 CH$LINK: NIKKAJI J1.163K -CH$LINK: PUBCHEM 3339 +CH$LINK: PUBCHEM CID:750 CH$LINK: INCHIKEY DHMQDGOQFOQNFH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9020667 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010015.txt b/RIKEN/MSBNK-RIKEN-PR010015.txt index 44951d03ace..4578e1bcfe3 100644 --- a/RIKEN/MSBNK-RIKEN-PR010015.txt +++ b/RIKEN/MSBNK-RIKEN-PR010015.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17561 CH$LINK: CHEMPDB FCY CH$LINK: KEGG C00097 CH$LINK: NIKKAJI J9.167G -CH$LINK: PUBCHEM 3397 +CH$LINK: PUBCHEM CID:5862 CH$LINK: INCHIKEY XUJNEKJLAYXESH-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID8022876 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010016.txt b/RIKEN/MSBNK-RIKEN-PR010016.txt index 2a9b887619b..2f36021e4e7 100644 --- a/RIKEN/MSBNK-RIKEN-PR010016.txt +++ b/RIKEN/MSBNK-RIKEN-PR010016.txt @@ -24,7 +24,7 @@ CH$LINK: CHEBI CHEBI:17268 CH$LINK: CHEMPDB INS CH$LINK: KEGG C00137 CH$LINK: NIKKAJI J4.282J -CH$LINK: PUBCHEM 3437 +CH$LINK: PUBCHEM CID:892 CH$LINK: INCHIKEY CDAISMWEOUEBRE-GPIVLXJGSA-N CH$LINK: COMPTOX DTXSID7023146 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010026.txt b/RIKEN/MSBNK-RIKEN-PR010026.txt index 876e03d4d78..94b4a60e945 100644 --- a/RIKEN/MSBNK-RIKEN-PR010026.txt +++ b/RIKEN/MSBNK-RIKEN-PR010026.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 535-34-2 CH$LINK: CHEBI CHEBI:17755 CH$LINK: KEGG C00542 CH$LINK: NIKKAJI J410.855H -CH$LINK: PUBCHEM 3823 +CH$LINK: PUBCHEM CID:834 CH$LINK: INCHIKEY ILRYLPWNYFXEMH-WHFBIAKZSA-N CH$LINK: COMPTOX DTXSID20971384 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010027.txt b/RIKEN/MSBNK-RIKEN-PR010027.txt index ae2db1096da..04dc6d7c3a6 100644 --- a/RIKEN/MSBNK-RIKEN-PR010027.txt +++ b/RIKEN/MSBNK-RIKEN-PR010027.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 300-84-5 CH$LINK: CHEBI CHEBI:16668 CH$LINK: KEGG C00519 CH$LINK: NIKKAJI J11.604A -CH$LINK: PUBCHEM 3802 +CH$LINK: PUBCHEM CID:107812 CH$LINK: INCHIKEY VVIUBCNYACGLLV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8075380 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010028.txt b/RIKEN/MSBNK-RIKEN-PR010028.txt index d5ac6ac71b0..08a9c20ca45 100644 --- a/RIKEN/MSBNK-RIKEN-PR010028.txt +++ b/RIKEN/MSBNK-RIKEN-PR010028.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15891 CH$LINK: CHEMPDB TAU CH$LINK: KEGG C00245 CH$LINK: NIKKAJI J5.056C -CH$LINK: PUBCHEM 3544 +CH$LINK: PUBCHEM CID:1123 CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021304 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010029.txt b/RIKEN/MSBNK-RIKEN-PR010029.txt index 50c8b50068b..d989aea640c 100644 --- a/RIKEN/MSBNK-RIKEN-PR010029.txt +++ b/RIKEN/MSBNK-RIKEN-PR010029.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 58-96-8 CH$LINK: CHEBI CHEBI:16704 CH$LINK: KEGG C00299 CH$LINK: NIKKAJI J4.593D -CH$LINK: PUBCHEM 3593 +CH$LINK: PUBCHEM CID:6029 CH$LINK: INCHIKEY DRTQHJPVMGBUCF-XVFCMESISA-N CH$LINK: COMPTOX DTXSID40891555 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010031.txt b/RIKEN/MSBNK-RIKEN-PR010031.txt index bd693184697..cad6dd28bd6 100644 --- a/RIKEN/MSBNK-RIKEN-PR010031.txt +++ b/RIKEN/MSBNK-RIKEN-PR010031.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 50-99-7 CH$LINK: CHEBI CHEBI:17634 CH$LINK: KEGG C00031 CH$LINK: NIKKAJI J4.109B -CH$LINK: PUBCHEM 3333 +CH$LINK: PUBCHEM CID:5793 CH$LINK: INCHIKEY WQZGKKKJIJFFOK-GASJEMHNSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/RIKEN/MSBNK-RIKEN-PR010032.txt b/RIKEN/MSBNK-RIKEN-PR010032.txt index 0e72d286e59..985f3852036 100644 --- a/RIKEN/MSBNK-RIKEN-PR010032.txt +++ b/RIKEN/MSBNK-RIKEN-PR010032.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 50-99-7 CH$LINK: CHEBI CHEBI:17634 CH$LINK: KEGG C00031 CH$LINK: NIKKAJI J4.109B -CH$LINK: PUBCHEM 3333 +CH$LINK: PUBCHEM CID:5793 CH$LINK: INCHIKEY WQZGKKKJIJFFOK-GASJEMHNSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/RIKEN/MSBNK-RIKEN-PR010034.txt b/RIKEN/MSBNK-RIKEN-PR010034.txt index 303c821b1a5..0edd4389443 100644 --- a/RIKEN/MSBNK-RIKEN-PR010034.txt +++ b/RIKEN/MSBNK-RIKEN-PR010034.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15603 CH$LINK: CHEMPDB LEU CH$LINK: KEGG C00123 CH$LINK: NIKKAJI J1.167C -CH$LINK: PUBCHEM 3423 +CH$LINK: PUBCHEM CID:6106 CH$LINK: INCHIKEY ROHFNLRQFUQHCH-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID9023203 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010035.txt b/RIKEN/MSBNK-RIKEN-PR010035.txt index 7439e77a48b..290fb2f6c8e 100644 --- a/RIKEN/MSBNK-RIKEN-PR010035.txt +++ b/RIKEN/MSBNK-RIKEN-PR010035.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16643 CH$LINK: CHEMPDB MET CH$LINK: KEGG C00073 CH$LINK: NIKKAJI J9.174J -CH$LINK: PUBCHEM 3373 +CH$LINK: PUBCHEM CID:6137 CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5040548 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010038.txt b/RIKEN/MSBNK-RIKEN-PR010038.txt index 2684c135320..6e7bcddf005 100644 --- a/RIKEN/MSBNK-RIKEN-PR010038.txt +++ b/RIKEN/MSBNK-RIKEN-PR010038.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: CHEMPDB TYR CH$LINK: KEGG C00082 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010039.txt b/RIKEN/MSBNK-RIKEN-PR010039.txt index 0114cbace4e..221fa8cdf2c 100644 --- a/RIKEN/MSBNK-RIKEN-PR010039.txt +++ b/RIKEN/MSBNK-RIKEN-PR010039.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17992 CH$LINK: CHEMPDB SUC CH$LINK: KEGG C00089 CH$LINK: NIKKAJI J4.581K -CH$LINK: PUBCHEM 3389 +CH$LINK: PUBCHEM CID:5988 CH$LINK: INCHIKEY CZMRCDWAGMRECN-UGDNZRGBSA-N CH$LINK: COMPTOX DTXSID2021288 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010041.txt b/RIKEN/MSBNK-RIKEN-PR010041.txt index e164e68e5c9..c24d214e416 100644 --- a/RIKEN/MSBNK-RIKEN-PR010041.txt +++ b/RIKEN/MSBNK-RIKEN-PR010041.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 57-48-7 CH$LINK: CHEBI CHEBI:15824 CH$LINK: KEGG C00095 CH$LINK: NIKKAJI J4.580B -CH$LINK: PUBCHEM 3395 +CH$LINK: PUBCHEM CID:439163 CH$LINK: INCHIKEY RFSUNEUAIZKAJO-VRPWFDPXSA-N CH$LINK: COMPTOX DTXSID0058722 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010042.txt b/RIKEN/MSBNK-RIKEN-PR010042.txt index 62c4611db96..98c67c78100 100644 --- a/RIKEN/MSBNK-RIKEN-PR010042.txt +++ b/RIKEN/MSBNK-RIKEN-PR010042.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 57-48-7 CH$LINK: CHEBI CHEBI:15824 CH$LINK: KEGG C00095 CH$LINK: NIKKAJI J4.580B -CH$LINK: PUBCHEM 3395 +CH$LINK: PUBCHEM CID:439163 CH$LINK: INCHIKEY RFSUNEUAIZKAJO-VRPWFDPXSA-N CH$LINK: COMPTOX DTXSID0058722 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010043.txt b/RIKEN/MSBNK-RIKEN-PR010043.txt index 8c55a91ff6e..1e0aef43599 100644 --- a/RIKEN/MSBNK-RIKEN-PR010043.txt +++ b/RIKEN/MSBNK-RIKEN-PR010043.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 50-69-1 CH$LINK: CHEBI CHEBI:16988 CH$LINK: KEGG C00121 CH$LINK: NIKKAJI J60.867J -CH$LINK: PUBCHEM 3421 +CH$LINK: PUBCHEM CID:5779 CH$LINK: INCHIKEY HMFHBZSHGGEWLO-SOOFDHNKSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/RIKEN/MSBNK-RIKEN-PR010044.txt b/RIKEN/MSBNK-RIKEN-PR010044.txt index fe6ad24f658..7ce2a89784d 100644 --- a/RIKEN/MSBNK-RIKEN-PR010044.txt +++ b/RIKEN/MSBNK-RIKEN-PR010044.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 59-23-4 CH$LINK: CHEBI CHEBI:17118 CH$LINK: KEGG C00124 CH$LINK: NIKKAJI J4.597G -CH$LINK: PUBCHEM 3424 +CH$LINK: PUBCHEM CID:6036 CH$LINK: INCHIKEY WQZGKKKJIJFFOK-SVZMEOIVSA-N CH$LINK: COMPTOX DTXSID0023088 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010045.txt b/RIKEN/MSBNK-RIKEN-PR010045.txt index 39aebd8fb05..44459c0e384 100644 --- a/RIKEN/MSBNK-RIKEN-PR010045.txt +++ b/RIKEN/MSBNK-RIKEN-PR010045.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 59-23-4 CH$LINK: CHEBI CHEBI:17118 CH$LINK: KEGG C00124 CH$LINK: NIKKAJI J4.597G -CH$LINK: PUBCHEM 3424 +CH$LINK: PUBCHEM CID:6036 CH$LINK: INCHIKEY WQZGKKKJIJFFOK-SVZMEOIVSA-N CH$LINK: COMPTOX DTXSID0023088 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010046.txt b/RIKEN/MSBNK-RIKEN-PR010046.txt index f9b6901293b..1a2ccb1e5a8 100644 --- a/RIKEN/MSBNK-RIKEN-PR010046.txt +++ b/RIKEN/MSBNK-RIKEN-PR010046.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+ CH$LINK: CAS 3458-28-4 CH$LINK: CHEBI CHEBI:16024 CH$LINK: KEGG C00159 -CH$LINK: PUBCHEM 3459 +CH$LINK: PUBCHEM CID:18950 CH$LINK: INCHIKEY WQZGKKKJIJFFOK-QTVWNMPRSA-N CH$LINK: COMPTOX DTXSID5040463 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010047.txt b/RIKEN/MSBNK-RIKEN-PR010047.txt index d7a66b66384..495996ddcb7 100644 --- a/RIKEN/MSBNK-RIKEN-PR010047.txt +++ b/RIKEN/MSBNK-RIKEN-PR010047.txt @@ -16,7 +16,7 @@ CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+ CH$LINK: CAS 3458-28-4 CH$LINK: CHEBI CHEBI:16024 CH$LINK: KEGG C00159 -CH$LINK: PUBCHEM 3459 +CH$LINK: PUBCHEM CID:18950 CH$LINK: INCHIKEY WQZGKKKJIJFFOK-QTVWNMPRSA-N CH$LINK: COMPTOX DTXSID5040463 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010054.txt b/RIKEN/MSBNK-RIKEN-PR010054.txt index 37ec7c1c4aa..7c254db8614 100644 --- a/RIKEN/MSBNK-RIKEN-PR010054.txt +++ b/RIKEN/MSBNK-RIKEN-PR010054.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 551-84-8 CH$LINK: CHEBI CHEBI:17140 CH$LINK: KEGG C00310 CH$LINK: NIKKAJI J14.195J -CH$LINK: PUBCHEM 3604 +CH$LINK: PUBCHEM CID:439204 CH$LINK: INCHIKEY LQXVFWRQNMEDEE-OVEKKEMJSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/RIKEN/MSBNK-RIKEN-PR010055.txt b/RIKEN/MSBNK-RIKEN-PR010055.txt index c6b21cfb3f5..a267ceaa510 100644 --- a/RIKEN/MSBNK-RIKEN-PR010055.txt +++ b/RIKEN/MSBNK-RIKEN-PR010055.txt @@ -18,7 +18,7 @@ CH$LINK: CAS 97-67-6 CH$LINK: CHEBI CHEBI:30797 CH$LINK: KEGG C00149 CH$LINK: NIKKAJI J74.430A -CH$LINK: PUBCHEM 3449 +CH$LINK: PUBCHEM CID:222656 CH$LINK: INCHIKEY BJEPYKJPYRNKOW-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID30273987 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010056.txt b/RIKEN/MSBNK-RIKEN-PR010056.txt index f90ffb64684..a092e604f30 100644 --- a/RIKEN/MSBNK-RIKEN-PR010056.txt +++ b/RIKEN/MSBNK-RIKEN-PR010056.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16977 CH$LINK: CHEMPDB ALA CH$LINK: KEGG C00041 CH$LINK: NIKKAJI J9.168E -CH$LINK: PUBCHEM 3343 +CH$LINK: PUBCHEM CID:5950 CH$LINK: INCHIKEY QNAYBMKLOCPYGJ-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID20873899 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010057.txt b/RIKEN/MSBNK-RIKEN-PR010057.txt index 38c004ecfce..97abc1e7304 100644 --- a/RIKEN/MSBNK-RIKEN-PR010057.txt +++ b/RIKEN/MSBNK-RIKEN-PR010057.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 56-89-3 CH$LINK: CHEBI CHEBI:16283 CH$LINK: KEGG C00491 CH$LINK: NIKKAJI J9.172C -CH$LINK: PUBCHEM 3774 +CH$LINK: PUBCHEM CID:67678 CH$LINK: INCHIKEY LEVWYRKDKASIDU-IMJSIDKUSA-N CH$LINK: COMPTOX DTXSID2046418 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010058.txt b/RIKEN/MSBNK-RIKEN-PR010058.txt index 9781ba65db9..39bb4bf1fdd 100644 --- a/RIKEN/MSBNK-RIKEN-PR010058.txt +++ b/RIKEN/MSBNK-RIKEN-PR010058.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16015 CH$LINK: CHEMPDB GLU CH$LINK: KEGG C00025 CH$LINK: NIKKAJI J9.171E -CH$LINK: PUBCHEM 3327 +CH$LINK: PUBCHEM CID:33032 CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5020659 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010059.txt b/RIKEN/MSBNK-RIKEN-PR010059.txt index 350219b2912..254de07b006 100644 --- a/RIKEN/MSBNK-RIKEN-PR010059.txt +++ b/RIKEN/MSBNK-RIKEN-PR010059.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18050 CH$LINK: CHEMPDB GLN CH$LINK: KEGG C00064 CH$LINK: NIKKAJI J9.170G -CH$LINK: PUBCHEM 3364 +CH$LINK: PUBCHEM CID:5961 CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID1023100 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010061.txt b/RIKEN/MSBNK-RIKEN-PR010061.txt index bc84637109e..d495b2da099 100644 --- a/RIKEN/MSBNK-RIKEN-PR010061.txt +++ b/RIKEN/MSBNK-RIKEN-PR010061.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17191 CH$LINK: CHEMPDB ILE CH$LINK: KEGG C00407 CH$LINK: NIKKAJI J2.818E -CH$LINK: PUBCHEM 3697 +CH$LINK: PUBCHEM CID:6306 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-WHFBIAKZSA-N CH$LINK: COMPTOX DTXSID1047441 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010064.txt b/RIKEN/MSBNK-RIKEN-PR010064.txt index be6d42f483b..76c0129cb0e 100644 --- a/RIKEN/MSBNK-RIKEN-PR010064.txt +++ b/RIKEN/MSBNK-RIKEN-PR010064.txt @@ -18,7 +18,7 @@ CH$LINK: CAS 327-57-1 CH$LINK: CHEBI CHEBI:21203 CH$LINK: KEGG C01933 CH$LINK: NIKKAJI J9.189H -CH$LINK: PUBCHEM 5038 +CH$LINK: PUBCHEM CID:21236 CH$LINK: INCHIKEY LRQKBLKVPFOOQJ-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID70883362 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010065.txt b/RIKEN/MSBNK-RIKEN-PR010065.txt index a3bc9b1689d..34e6954a1f8 100644 --- a/RIKEN/MSBNK-RIKEN-PR010065.txt +++ b/RIKEN/MSBNK-RIKEN-PR010065.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 6600-40-4 CH$LINK: CHEBI CHEBI:18314 CH$LINK: KEGG C01826 CH$LINK: NIKKAJI J9.213D -CH$LINK: PUBCHEM 4949 +CH$LINK: PUBCHEM CID:65098 CH$LINK: INCHIKEY SNDPXSYFESPGGJ-BYPYZUCNSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/RIKEN/MSBNK-RIKEN-PR010067.txt b/RIKEN/MSBNK-RIKEN-PR010067.txt index a383f240b65..71b229be37e 100644 --- a/RIKEN/MSBNK-RIKEN-PR010067.txt +++ b/RIKEN/MSBNK-RIKEN-PR010067.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17203 CH$LINK: CHEMPDB PRO CH$LINK: KEGG C00148 CH$LINK: NIKKAJI J9.117K -CH$LINK: PUBCHEM 3448 +CH$LINK: PUBCHEM CID:145742 CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5044021 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010068.txt b/RIKEN/MSBNK-RIKEN-PR010068.txt index 8cc0cb07720..4ee33f6fbeb 100644 --- a/RIKEN/MSBNK-RIKEN-PR010068.txt +++ b/RIKEN/MSBNK-RIKEN-PR010068.txt @@ -17,7 +17,7 @@ CH$IUPAC: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/ CH$LINK: CAS 98-79-3 CH$LINK: KEGG C01879 CH$LINK: NIKKAJI J4.959J -CH$LINK: PUBCHEM 4992 +CH$LINK: PUBCHEM CID:7405 CH$LINK: INCHIKEY ODHCTXKNWHHXJC-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID6046260 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010069.txt b/RIKEN/MSBNK-RIKEN-PR010069.txt index 15af3f5ab8c..6e9e36340c2 100644 --- a/RIKEN/MSBNK-RIKEN-PR010069.txt +++ b/RIKEN/MSBNK-RIKEN-PR010069.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16857 CH$LINK: CHEMPDB THR CH$LINK: KEGG C00188 CH$LINK: NIKKAJI J21.883I -CH$LINK: PUBCHEM 3488 +CH$LINK: PUBCHEM CID:6288 CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N CH$LINK: COMPTOX DTXSID10183151 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010070.txt b/RIKEN/MSBNK-RIKEN-PR010070.txt index 7bf5159a9b4..6a9dcfd3b58 100644 --- a/RIKEN/MSBNK-RIKEN-PR010070.txt +++ b/RIKEN/MSBNK-RIKEN-PR010070.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16414 CH$LINK: CHEMPDB VAL CH$LINK: KEGG C00183 CH$LINK: NIKKAJI J9.179K -CH$LINK: PUBCHEM 3483 +CH$LINK: PUBCHEM CID:6287 CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID40883233 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010071.txt b/RIKEN/MSBNK-RIKEN-PR010071.txt index e2fdd93fafe..aa8b6644305 100644 --- a/RIKEN/MSBNK-RIKEN-PR010071.txt +++ b/RIKEN/MSBNK-RIKEN-PR010071.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18( CH$LINK: CAS 1109-28-0 CH$LINK: KEGG C01835 CH$LINK: NIKKAJI J208.710C -CH$LINK: PUBCHEM 4954 +CH$LINK: PUBCHEM CID:439586 CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/RIKEN/MSBNK-RIKEN-PR010072.txt b/RIKEN/MSBNK-RIKEN-PR010072.txt index 86496374acb..9841e3ffbdd 100644 --- a/RIKEN/MSBNK-RIKEN-PR010072.txt +++ b/RIKEN/MSBNK-RIKEN-PR010072.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18( CH$LINK: CAS 1109-28-0 CH$LINK: KEGG C01835 CH$LINK: NIKKAJI J208.710C -CH$LINK: PUBCHEM 4954 +CH$LINK: PUBCHEM CID:439586 CH$LINK: INCHIKEY FYGDTMLNYKFZSV-DZOUCCHMSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/RIKEN/MSBNK-RIKEN-PR010073.txt b/RIKEN/MSBNK-RIKEN-PR010073.txt index 3c9553c5c13..8b6b37aa1b1 100644 --- a/RIKEN/MSBNK-RIKEN-PR010073.txt +++ b/RIKEN/MSBNK-RIKEN-PR010073.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 585-99-9 CH$LINK: CHEBI CHEBI:28053 CH$LINK: KEGG C05402 CH$LINK: NIKKAJI J6.735K -CH$LINK: PUBCHEM 7769 +CH$LINK: PUBCHEM CID:440658 CH$LINK: INCHIKEY DLRVVLDZNNYCBX-ABXHMFFYSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/RIKEN/MSBNK-RIKEN-PR010074.txt b/RIKEN/MSBNK-RIKEN-PR010074.txt index cfaee7780e6..ee9dee1423e 100644 --- a/RIKEN/MSBNK-RIKEN-PR010074.txt +++ b/RIKEN/MSBNK-RIKEN-PR010074.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 585-99-9 CH$LINK: CHEBI CHEBI:28053 CH$LINK: KEGG C05402 CH$LINK: NIKKAJI J6.735K -CH$LINK: PUBCHEM 7769 +CH$LINK: PUBCHEM CID:440658 CH$LINK: INCHIKEY DLRVVLDZNNYCBX-ABXHMFFYSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/RIKEN/MSBNK-RIKEN-PR010075.txt b/RIKEN/MSBNK-RIKEN-PR010075.txt index f6e628aa205..48f3678129c 100644 --- a/RIKEN/MSBNK-RIKEN-PR010075.txt +++ b/RIKEN/MSBNK-RIKEN-PR010075.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 51-35-4 CH$LINK: CHEBI CHEBI:18240 CH$LINK: KEGG C01015 CH$LINK: NIKKAJI J148.015D -CH$LINK: PUBCHEM 4260 +CH$LINK: PUBCHEM CID:440015 CH$LINK: INCHIKEY PMMYEEVYMWASQN-DMTCNVIQSA-N CH$LINK: COMPTOX DTXSID10883225 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010078.txt b/RIKEN/MSBNK-RIKEN-PR010078.txt index 6c9d32a8187..6733f6f0ab1 100644 --- a/RIKEN/MSBNK-RIKEN-PR010078.txt +++ b/RIKEN/MSBNK-RIKEN-PR010078.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16958 CH$LINK: CHEMPDB BAL CH$LINK: KEGG C00099 CH$LINK: NIKKAJI J4.070C -CH$LINK: PUBCHEM 3399 +CH$LINK: PUBCHEM CID:239 CH$LINK: INCHIKEY UCMIRNVEIXFBKS-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0030823 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010079.txt b/RIKEN/MSBNK-RIKEN-PR010079.txt index b7d3bf34bb4..a776b1eab6a 100644 --- a/RIKEN/MSBNK-RIKEN-PR010079.txt +++ b/RIKEN/MSBNK-RIKEN-PR010079.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 492-61-5 CH$LINK: CHEBI CHEBI:15903 CH$LINK: KEGG C00221 CH$LINK: NIKKAJI J44.213E -CH$LINK: PUBCHEM 3521 +CH$LINK: PUBCHEM CID:64689 CH$LINK: INCHIKEY WQZGKKKJIJFFOK-VFUOTHLCSA-N CH$LINK: COMPTOX DTXSID70883403 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010080.txt b/RIKEN/MSBNK-RIKEN-PR010080.txt index f82f6d96e88..df231a1828a 100644 --- a/RIKEN/MSBNK-RIKEN-PR010080.txt +++ b/RIKEN/MSBNK-RIKEN-PR010080.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 492-61-5 CH$LINK: CHEBI CHEBI:15903 CH$LINK: KEGG C00221 CH$LINK: NIKKAJI J44.213E -CH$LINK: PUBCHEM 3521 +CH$LINK: PUBCHEM CID:64689 CH$LINK: INCHIKEY WQZGKKKJIJFFOK-VFUOTHLCSA-N CH$LINK: COMPTOX DTXSID70883403 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010081.txt b/RIKEN/MSBNK-RIKEN-PR010081.txt index bca83e3d51c..278489bf5e2 100644 --- a/RIKEN/MSBNK-RIKEN-PR010081.txt +++ b/RIKEN/MSBNK-RIKEN-PR010081.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) CH$LINK: CAS 52-52-8 CH$LINK: KEGG C03969 CH$LINK: NIKKAJI J4.131I -CH$LINK: PUBCHEM 6689 +CH$LINK: PUBCHEM CID:2901 CH$LINK: INCHIKEY NILQLFBWTXNUOE-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5024475 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010082.txt b/RIKEN/MSBNK-RIKEN-PR010082.txt index 76aad3bdaf1..f1d04b1117b 100644 --- a/RIKEN/MSBNK-RIKEN-PR010082.txt +++ b/RIKEN/MSBNK-RIKEN-PR010082.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 89-00-9 CH$LINK: CHEBI CHEBI:16675 CH$LINK: KEGG C03722 CH$LINK: NIKKAJI J4.298F -CH$LINK: PUBCHEM 6487 +CH$LINK: PUBCHEM CID:1066 CH$LINK: INCHIKEY GJAWHXHKYYXBSV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8041327 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010084.txt b/RIKEN/MSBNK-RIKEN-PR010084.txt index 10f794572ba..77acfc65383 100644 --- a/RIKEN/MSBNK-RIKEN-PR010084.txt +++ b/RIKEN/MSBNK-RIKEN-PR010084.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 488-45-9 CH$LINK: CHEBI CHEBI:18202 CH$LINK: KEGG C01507 CH$LINK: NIKKAJI J92.811I -CH$LINK: PUBCHEM 4675 +CH$LINK: PUBCHEM CID:5460044 CH$LINK: INCHIKEY FBPFZTCFMRRESA-UNTFVMJOSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/RIKEN/MSBNK-RIKEN-PR010085.txt b/RIKEN/MSBNK-RIKEN-PR010085.txt index 8445521f902..47c74b38c82 100644 --- a/RIKEN/MSBNK-RIKEN-PR010085.txt +++ b/RIKEN/MSBNK-RIKEN-PR010085.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 488-45-9 CH$LINK: CHEBI CHEBI:18202 CH$LINK: KEGG C01507 CH$LINK: NIKKAJI J92.811I -CH$LINK: PUBCHEM 4675 +CH$LINK: PUBCHEM CID:5460044 CH$LINK: INCHIKEY FBPFZTCFMRRESA-UNTFVMJOSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/RIKEN/MSBNK-RIKEN-PR010086.txt b/RIKEN/MSBNK-RIKEN-PR010086.txt index f59c8ec8a68..e2d3163b86a 100644 --- a/RIKEN/MSBNK-RIKEN-PR010086.txt +++ b/RIKEN/MSBNK-RIKEN-PR010086.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 488-45-9 CH$LINK: CHEBI CHEBI:18202 CH$LINK: KEGG C01507 CH$LINK: NIKKAJI J92.811I -CH$LINK: PUBCHEM 4675 +CH$LINK: PUBCHEM CID:5460044 CH$LINK: INCHIKEY FBPFZTCFMRRESA-UNTFVMJOSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/RIKEN/MSBNK-RIKEN-PR010093.txt b/RIKEN/MSBNK-RIKEN-PR010093.txt index 999853fe967..fc8aa628147 100644 --- a/RIKEN/MSBNK-RIKEN-PR010093.txt +++ b/RIKEN/MSBNK-RIKEN-PR010093.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 90-33-5 CH$LINK: CHEBI CHEBI:17224 CH$LINK: KEGG C03081 CH$LINK: NIKKAJI J3.914D -CH$LINK: PUBCHEM 5979 +CH$LINK: PUBCHEM CID:5280567 CH$LINK: INCHIKEY HSHNITRMYYLLCV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8025670 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010097.txt b/RIKEN/MSBNK-RIKEN-PR010097.txt index 9f0f847244a..66bf3d2c08a 100644 --- a/RIKEN/MSBNK-RIKEN-PR010097.txt +++ b/RIKEN/MSBNK-RIKEN-PR010097.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16708 CH$LINK: CHEMPDB ADE CH$LINK: KEGG C00147 CH$LINK: NIKKAJI J5.257D -CH$LINK: PUBCHEM 3447 +CH$LINK: PUBCHEM CID:190 CH$LINK: INCHIKEY GFFGJBXGBJISGV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022557 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010099.txt b/RIKEN/MSBNK-RIKEN-PR010099.txt index cf09d18187f..5255c286914 100644 --- a/RIKEN/MSBNK-RIKEN-PR010099.txt +++ b/RIKEN/MSBNK-RIKEN-PR010099.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:30754 CH$LINK: CHEMPDB BE2 CH$LINK: KEGG C00108 CH$LINK: NIKKAJI J2.912B -CH$LINK: PUBCHEM 3408 +CH$LINK: PUBCHEM CID:227 CH$LINK: INCHIKEY RWZYAGGXGHYGMB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8020094 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010100.txt b/RIKEN/MSBNK-RIKEN-PR010100.txt index 72028b8e3e4..c5add393379 100644 --- a/RIKEN/MSBNK-RIKEN-PR010100.txt +++ b/RIKEN/MSBNK-RIKEN-PR010100.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:17568 CH$LINK: CHEMPDB URA CH$LINK: KEGG C00106 CH$LINK: NIKKAJI J4.842I -CH$LINK: PUBCHEM 3406 +CH$LINK: PUBCHEM CID:1174 CH$LINK: INCHIKEY ISAKRJDGNUQOIC-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4021424 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010101.txt b/RIKEN/MSBNK-RIKEN-PR010101.txt index 8030c82453a..f19b0b154a3 100644 --- a/RIKEN/MSBNK-RIKEN-PR010101.txt +++ b/RIKEN/MSBNK-RIKEN-PR010101.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17148 CH$LINK: CHEMPDB PUT CH$LINK: KEGG C00134 CH$LINK: NIKKAJI J1.979H -CH$LINK: PUBCHEM 3434 +CH$LINK: PUBCHEM CID:1045 CH$LINK: INCHIKEY KIDHWZJUCRJVML-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4041107 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010102.txt b/RIKEN/MSBNK-RIKEN-PR010102.txt index 283a0c5b53b..d88c6e3a359 100644 --- a/RIKEN/MSBNK-RIKEN-PR010102.txt +++ b/RIKEN/MSBNK-RIKEN-PR010102.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 61-54-1 CH$LINK: CHEBI CHEBI:16765 CH$LINK: KEGG C00398 CH$LINK: NIKKAJI J4.816J -CH$LINK: PUBCHEM 3688 +CH$LINK: PUBCHEM CID:1150 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2075340 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010103.txt b/RIKEN/MSBNK-RIKEN-PR010103.txt index 1a3e1c03614..db34db263a2 100644 --- a/RIKEN/MSBNK-RIKEN-PR010103.txt +++ b/RIKEN/MSBNK-RIKEN-PR010103.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 61-54-1 CH$LINK: CHEBI CHEBI:16765 CH$LINK: KEGG C00398 CH$LINK: NIKKAJI J4.816J -CH$LINK: PUBCHEM 3688 +CH$LINK: PUBCHEM CID:1150 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2075340 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010104.txt b/RIKEN/MSBNK-RIKEN-PR010104.txt index b5f9dfa0feb..27f9b199365 100644 --- a/RIKEN/MSBNK-RIKEN-PR010104.txt +++ b/RIKEN/MSBNK-RIKEN-PR010104.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 90-33-5 CH$LINK: CHEBI CHEBI:17224 CH$LINK: KEGG C03081 CH$LINK: NIKKAJI J3.914D -CH$LINK: PUBCHEM 5979 +CH$LINK: PUBCHEM CID:5280567 CH$LINK: INCHIKEY HSHNITRMYYLLCV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8025670 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010105.txt b/RIKEN/MSBNK-RIKEN-PR010105.txt index 1fe59ed808d..6e331ed7b8d 100644 --- a/RIKEN/MSBNK-RIKEN-PR010105.txt +++ b/RIKEN/MSBNK-RIKEN-PR010105.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/ CH$LINK: CAS 94-41-7 CH$LINK: KEGG C01484 CH$LINK: NIKKAJI J4.699J -CH$LINK: PUBCHEM 4654 +CH$LINK: PUBCHEM CID:637760 CH$LINK: INCHIKEY DQFBYFPFKXHELB-VAWYXSNFSA-N CH$LINK: COMPTOX DTXSID20873536 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010106.txt b/RIKEN/MSBNK-RIKEN-PR010106.txt index cc3c2b1264f..647d4596ba2 100644 --- a/RIKEN/MSBNK-RIKEN-PR010106.txt +++ b/RIKEN/MSBNK-RIKEN-PR010106.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/ CH$LINK: CAS 94-41-7 CH$LINK: KEGG C01484 CH$LINK: NIKKAJI J4.699J -CH$LINK: PUBCHEM 4654 +CH$LINK: PUBCHEM CID:637760 CH$LINK: INCHIKEY DQFBYFPFKXHELB-VAWYXSNFSA-N CH$LINK: COMPTOX DTXSID20873536 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010109.txt b/RIKEN/MSBNK-RIKEN-PR010109.txt index b59fa33a162..8a010ccee20 100644 --- a/RIKEN/MSBNK-RIKEN-PR010109.txt +++ b/RIKEN/MSBNK-RIKEN-PR010109.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 771-51-7 CH$LINK: CHEBI CHEBI:17566 CH$LINK: KEGG C02938 CH$LINK: NIKKAJI J1.733G -CH$LINK: PUBCHEM 5857 +CH$LINK: PUBCHEM CID:351795 CH$LINK: INCHIKEY DMCPFOBLJMLSNX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5061118 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010110.txt b/RIKEN/MSBNK-RIKEN-PR010110.txt index d25d7140123..add1c219267 100644 --- a/RIKEN/MSBNK-RIKEN-PR010110.txt +++ b/RIKEN/MSBNK-RIKEN-PR010110.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H CH$LINK: CAS 487-89-8 CH$LINK: KEGG C08493 CH$LINK: NIKKAJI J26.057F -CH$LINK: PUBCHEM 10686 +CH$LINK: PUBCHEM CID:10256 CH$LINK: INCHIKEY OLNJUISKUQQNIM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5060069 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010111.txt b/RIKEN/MSBNK-RIKEN-PR010111.txt index 8267ecf2270..f586c9ea07b 100644 --- a/RIKEN/MSBNK-RIKEN-PR010111.txt +++ b/RIKEN/MSBNK-RIKEN-PR010111.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H CH$LINK: CAS 487-89-8 CH$LINK: KEGG C08493 CH$LINK: NIKKAJI J26.057F -CH$LINK: PUBCHEM 10686 +CH$LINK: PUBCHEM CID:10256 CH$LINK: INCHIKEY OLNJUISKUQQNIM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5060069 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010112.txt b/RIKEN/MSBNK-RIKEN-PR010112.txt index 69e71fb42a1..a8b263f2090 100644 --- a/RIKEN/MSBNK-RIKEN-PR010112.txt +++ b/RIKEN/MSBNK-RIKEN-PR010112.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:30860 CH$LINK: CHEMPDB DXX CH$LINK: KEGG C02170 CH$LINK: NIKKAJI J6.302I -CH$LINK: PUBCHEM 5245 +CH$LINK: PUBCHEM CID:487 CH$LINK: INCHIKEY ZIYVHBGGAOATLY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID00199549 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010113.txt b/RIKEN/MSBNK-RIKEN-PR010113.txt index 438ab187f63..6910b5714c8 100644 --- a/RIKEN/MSBNK-RIKEN-PR010113.txt +++ b/RIKEN/MSBNK-RIKEN-PR010113.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17642 CH$LINK: CHEMPDB PCI CH$LINK: KEGG C02575 CH$LINK: NIKKAJI J3.904G -CH$LINK: PUBCHEM 5570 +CH$LINK: PUBCHEM CID:992 CH$LINK: INCHIKEY IZUPBVBPLAPZRR-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7021106 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010114.txt b/RIKEN/MSBNK-RIKEN-PR010114.txt index ab82ec2440f..0aa769e61c6 100644 --- a/RIKEN/MSBNK-RIKEN-PR010114.txt +++ b/RIKEN/MSBNK-RIKEN-PR010114.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-2 CH$LINK: CAS 150-86-7 CH$LINK: CHEBI CHEBI:17327 CH$LINK: KEGG C01389 -CH$LINK: PUBCHEM 4582 +CH$LINK: PUBCHEM CID:5280435 CH$LINK: INCHIKEY BOTWFXYSPFMFNR-PYDDKJGSSA-N CH$LINK: COMPTOX DTXSID1040586 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010122.txt b/RIKEN/MSBNK-RIKEN-PR010122.txt index de2c8bedf73..435add1ab42 100644 --- a/RIKEN/MSBNK-RIKEN-PR010122.txt +++ b/RIKEN/MSBNK-RIKEN-PR010122.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:18295 CH$LINK: CHEMPDB HSM CH$LINK: KEGG C00388 CH$LINK: NIKKAJI J4.117C -CH$LINK: PUBCHEM 3678 +CH$LINK: PUBCHEM CID:774 CH$LINK: INCHIKEY NTYJJOPFIAHURM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4023125 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010127.txt b/RIKEN/MSBNK-RIKEN-PR010127.txt index 15026cc7c0e..ad81e4351c1 100644 --- a/RIKEN/MSBNK-RIKEN-PR010127.txt +++ b/RIKEN/MSBNK-RIKEN-PR010127.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 653-63-4 CH$LINK: CHEBI CHEBI:17713 CH$LINK: KEGG C00360 CH$LINK: NIKKAJI J205.943F -CH$LINK: PUBCHEM 3651 +CH$LINK: PUBCHEM CID:12599 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-RRKCRQDMSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/RIKEN/MSBNK-RIKEN-PR010128.txt b/RIKEN/MSBNK-RIKEN-PR010128.txt index e29bc87d274..73804bd8813 100644 --- a/RIKEN/MSBNK-RIKEN-PR010128.txt +++ b/RIKEN/MSBNK-RIKEN-PR010128.txt @@ -20,7 +20,7 @@ CH$LINK: CHEBI CHEBI:15765 CH$LINK: CHEMPDB DAH CH$LINK: KEGG C00355 CH$LINK: NIKKAJI J9.225H -CH$LINK: PUBCHEM 3648 +CH$LINK: PUBCHEM CID:6047 CH$LINK: INCHIKEY WTDRDQBEARUVNC-LURJTMIESA-N CH$LINK: COMPTOX DTXSID9023209 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010133.txt b/RIKEN/MSBNK-RIKEN-PR010133.txt index a4cd252ed59..4564c1b4f28 100644 --- a/RIKEN/MSBNK-RIKEN-PR010133.txt +++ b/RIKEN/MSBNK-RIKEN-PR010133.txt @@ -18,7 +18,7 @@ CH$LINK: CAS 60-92-4 CH$LINK: CHEBI CHEBI:17489 CH$LINK: KEGG C00575 CH$LINK: NIKKAJI J4.811I -CH$LINK: PUBCHEM 3854 +CH$LINK: PUBCHEM CID:6076 CH$LINK: INCHIKEY IVOMOUWHDPKRLL-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID8040436 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010136.txt b/RIKEN/MSBNK-RIKEN-PR010136.txt index e60d6b672b7..06eed46796c 100644 --- a/RIKEN/MSBNK-RIKEN-PR010136.txt +++ b/RIKEN/MSBNK-RIKEN-PR010136.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 97-59-6 CH$LINK: CHEBI CHEBI:15676 CH$LINK: KEGG C01551 CH$LINK: NIKKAJI J3.978K -CH$LINK: PUBCHEM 4709 +CH$LINK: PUBCHEM CID:204 CH$LINK: INCHIKEY POJWUDADGALRAB-PVQJCKRUSA-N CH$LINK: COMPTOX DTXSID30904502 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010137.txt b/RIKEN/MSBNK-RIKEN-PR010137.txt index 32b460485e0..edcd8b6aa66 100644 --- a/RIKEN/MSBNK-RIKEN-PR010137.txt +++ b/RIKEN/MSBNK-RIKEN-PR010137.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 97-59-6 CH$LINK: CHEBI CHEBI:15676 CH$LINK: KEGG C01551 CH$LINK: NIKKAJI J3.978K -CH$LINK: PUBCHEM 4709 +CH$LINK: PUBCHEM CID:204 CH$LINK: INCHIKEY POJWUDADGALRAB-PVQJCKRUSA-N CH$LINK: COMPTOX DTXSID30904502 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010141.txt b/RIKEN/MSBNK-RIKEN-PR010141.txt index bce46d88dbb..2c20c07094e 100644 --- a/RIKEN/MSBNK-RIKEN-PR010141.txt +++ b/RIKEN/MSBNK-RIKEN-PR010141.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s CH$LINK: CAS 52-67-5 CH$LINK: KEGG C07418 CH$LINK: NIKKAJI J9.116B -CH$LINK: PUBCHEM 9622 +CH$LINK: PUBCHEM CID:5852 CH$LINK: INCHIKEY VVNCNSJFMMFHPL-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID6037069 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010142.txt b/RIKEN/MSBNK-RIKEN-PR010142.txt index 392fe555ebd..9c69b23a84f 100644 --- a/RIKEN/MSBNK-RIKEN-PR010142.txt +++ b/RIKEN/MSBNK-RIKEN-PR010142.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s CH$LINK: CAS 52-67-5 CH$LINK: KEGG C07418 CH$LINK: NIKKAJI J9.116B -CH$LINK: PUBCHEM 9622 +CH$LINK: PUBCHEM CID:5852 CH$LINK: INCHIKEY VVNCNSJFMMFHPL-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID6037069 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010144.txt b/RIKEN/MSBNK-RIKEN-PR010144.txt index 0232f5e6990..3bac8909bef 100644 --- a/RIKEN/MSBNK-RIKEN-PR010144.txt +++ b/RIKEN/MSBNK-RIKEN-PR010144.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:30796 CH$LINK: CHEMPDB DMR CH$LINK: KEGG C00497 CH$LINK: NIKKAJI J14.674I -CH$LINK: PUBCHEM 3780 +CH$LINK: PUBCHEM CID:92824 CH$LINK: INCHIKEY BJEPYKJPYRNKOW-UWTATZPHSA-N CH$LINK: COMPTOX DTXSID90892496 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010146.txt b/RIKEN/MSBNK-RIKEN-PR010146.txt index 332873e2cf0..7506e4b9dd3 100644 --- a/RIKEN/MSBNK-RIKEN-PR010146.txt +++ b/RIKEN/MSBNK-RIKEN-PR010146.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 107-97-1 CH$LINK: CHEBI CHEBI:15611 CH$LINK: KEGG C00213 CH$LINK: NIKKAJI J5.067I -CH$LINK: PUBCHEM 3513 +CH$LINK: PUBCHEM CID:1088 CH$LINK: INCHIKEY FSYKKLYZXJSNPZ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1047025 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010147.txt b/RIKEN/MSBNK-RIKEN-PR010147.txt index d49b3a14f23..ee210099f23 100644 --- a/RIKEN/MSBNK-RIKEN-PR010147.txt +++ b/RIKEN/MSBNK-RIKEN-PR010147.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 111-42-2 CH$LINK: CHEBI CHEBI:28123 CH$LINK: KEGG C06772 CH$LINK: NIKKAJI J808G -CH$LINK: PUBCHEM 8992 +CH$LINK: PUBCHEM CID:8113 CH$LINK: INCHIKEY ZBCBWPMODOFKDW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021932 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010148.txt b/RIKEN/MSBNK-RIKEN-PR010148.txt index 47f398d93e6..51ed4f8995b 100644 --- a/RIKEN/MSBNK-RIKEN-PR010148.txt +++ b/RIKEN/MSBNK-RIKEN-PR010148.txt @@ -18,7 +18,7 @@ CH$LINK: CAS 504-07-4 CH$LINK: CHEBI CHEBI:15901 CH$LINK: KEGG C00429 CH$LINK: NIKKAJI J11.667J -CH$LINK: PUBCHEM 3718 +CH$LINK: PUBCHEM CID:649 CH$LINK: INCHIKEY OIVLITBTBDPEFK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7060122 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010154.txt b/RIKEN/MSBNK-RIKEN-PR010154.txt index eed22f4c570..382728109e1 100644 --- a/RIKEN/MSBNK-RIKEN-PR010154.txt +++ b/RIKEN/MSBNK-RIKEN-PR010154.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20- CH$LINK: CAS 57-47-6 CH$LINK: KEGG C06535 CH$LINK: NIKKAJI J4.579I -CH$LINK: PUBCHEM 8765 +CH$LINK: PUBCHEM CID:5983 CH$LINK: INCHIKEY PIJVFDBKTWXHHD-HIFRSBDPSA-N CH$LINK: COMPTOX DTXSID3023471 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010155.txt b/RIKEN/MSBNK-RIKEN-PR010155.txt index 0af1a8a6f61..29afee58ea5 100644 --- a/RIKEN/MSBNK-RIKEN-PR010155.txt +++ b/RIKEN/MSBNK-RIKEN-PR010155.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 141-43-5 CH$LINK: CHEBI CHEBI:16000 CH$LINK: KEGG C00189 CH$LINK: NIKKAJI J2.536D -CH$LINK: PUBCHEM 3489 +CH$LINK: PUBCHEM CID:700 CH$LINK: INCHIKEY HZAXFHJVJLSVMW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6022000 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010156.txt b/RIKEN/MSBNK-RIKEN-PR010156.txt index e1fa4df08ee..defaaaabab0 100644 --- a/RIKEN/MSBNK-RIKEN-PR010156.txt +++ b/RIKEN/MSBNK-RIKEN-PR010156.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17115 CH$LINK: CHEMPDB SER CH$LINK: KEGG C00065 CH$LINK: NIKKAJI J1.195I -CH$LINK: PUBCHEM 3365 +CH$LINK: PUBCHEM CID:5951 CH$LINK: INCHIKEY MTCFGRXMJLQNBG-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID60883230 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010158.txt b/RIKEN/MSBNK-RIKEN-PR010158.txt index 1cc17895251..bb25583adee 100644 --- a/RIKEN/MSBNK-RIKEN-PR010158.txt +++ b/RIKEN/MSBNK-RIKEN-PR010158.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17859 CH$LINK: CHEMPDB GUA CH$LINK: KEGG C00489 CH$LINK: NIKKAJI J40.077G -CH$LINK: PUBCHEM 3772 +CH$LINK: PUBCHEM CID:743 CH$LINK: INCHIKEY JFCQEDHGNNZCLN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2021654 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010159.txt b/RIKEN/MSBNK-RIKEN-PR010159.txt index 3ee7c006e94..783365a88d5 100644 --- a/RIKEN/MSBNK-RIKEN-PR010159.txt +++ b/RIKEN/MSBNK-RIKEN-PR010159.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 79-14-1 CH$LINK: CHEBI CHEBI:29805 CH$LINK: KEGG C00160 CH$LINK: NIKKAJI J1.494J -CH$LINK: PUBCHEM 3460 +CH$LINK: PUBCHEM CID:757 CH$LINK: INCHIKEY AEMRFAOFKBGASW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0025363 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010160.txt b/RIKEN/MSBNK-RIKEN-PR010160.txt index bed95d3370b..03cdb99bfd7 100644 --- a/RIKEN/MSBNK-RIKEN-PR010160.txt +++ b/RIKEN/MSBNK-RIKEN-PR010160.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 556-50-3 CH$LINK: CHEBI CHEBI:17201 CH$LINK: KEGG C02037 CH$LINK: NIKKAJI J2.659J -CH$LINK: PUBCHEM 5129 +CH$LINK: PUBCHEM CID:11163 CH$LINK: INCHIKEY YMAWOPBAYDPSLA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90862194 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010161.txt b/RIKEN/MSBNK-RIKEN-PR010161.txt index aa67372b223..8ff89096cab 100644 --- a/RIKEN/MSBNK-RIKEN-PR010161.txt +++ b/RIKEN/MSBNK-RIKEN-PR010161.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 556-50-3 CH$LINK: CHEBI CHEBI:17201 CH$LINK: KEGG C02037 CH$LINK: NIKKAJI J2.659J -CH$LINK: PUBCHEM 5129 +CH$LINK: PUBCHEM CID:11163 CH$LINK: INCHIKEY YMAWOPBAYDPSLA-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90862194 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010164.txt b/RIKEN/MSBNK-RIKEN-PR010164.txt index 1eb79e35e2a..aa62481372f 100644 --- a/RIKEN/MSBNK-RIKEN-PR010164.txt +++ b/RIKEN/MSBNK-RIKEN-PR010164.txt @@ -10,10 +10,10 @@ CH$FORMULA: H3NO CH$EXACT_MASS: 33.02146 CH$SMILES: NO CH$IUPAC: InChI=1S/H3NO/c1-2/h2H,1H2 -CH$LINK: CAS 5470-11-1 -CH$LINK: KEGG C11598 -CH$LINK: NIKKAJI J203.650I -CH$LINK: PUBCHEM 13763 +CH$LINK: CAS 7803-49-8 +CH$LINK: KEGG C00192 +CH$LINK: NIKKAJI J941E +CH$LINK: PUBCHEM CID:787 CH$LINK: INCHIKEY AVXURJPOCDRRFD-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7041043 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010165.txt b/RIKEN/MSBNK-RIKEN-PR010165.txt index c0533c44ea1..b60b95e083a 100644 --- a/RIKEN/MSBNK-RIKEN-PR010165.txt +++ b/RIKEN/MSBNK-RIKEN-PR010165.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17368 CH$LINK: CHEMPDB HPA CH$LINK: KEGG C00262 CH$LINK: NIKKAJI J1.934H -CH$LINK: PUBCHEM 3560 +CH$LINK: PUBCHEM CID:135398638 CH$LINK: INCHIKEY FDGQSTZJBFJUBT-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8045983 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010166.txt b/RIKEN/MSBNK-RIKEN-PR010166.txt index e1af4740ddd..0e80864120b 100644 --- a/RIKEN/MSBNK-RIKEN-PR010166.txt +++ b/RIKEN/MSBNK-RIKEN-PR010166.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 15687-27-1 CH$LINK: CHEBI CHEBI:5855 CH$LINK: KEGG C01588 CH$LINK: NIKKAJI J3.134H -CH$LINK: PUBCHEM 4743 +CH$LINK: PUBCHEM CID:3672 CH$LINK: INCHIKEY HEFNNWSXXWATRW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5020732 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010169.txt b/RIKEN/MSBNK-RIKEN-PR010169.txt index 40ccf31e5e4..82b5ae28f96 100644 --- a/RIKEN/MSBNK-RIKEN-PR010169.txt +++ b/RIKEN/MSBNK-RIKEN-PR010169.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 58-63-9 CH$LINK: CHEBI CHEBI:17596 CH$LINK: KEGG C00294 CH$LINK: NIKKAJI J1.388I -CH$LINK: PUBCHEM 3588 +CH$LINK: PUBCHEM CID:135398641 CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N CH$LINK: COMPTOX DTXSID2045993 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010170.txt b/RIKEN/MSBNK-RIKEN-PR010170.txt index c126f31c5c4..d8bb276f425 100644 --- a/RIKEN/MSBNK-RIKEN-PR010170.txt +++ b/RIKEN/MSBNK-RIKEN-PR010170.txt @@ -11,7 +11,7 @@ CH$SMILES: OC(=O)C(C1)=CCNC1 CH$IUPAC: InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9) CH$LINK: CAS 64603-90-3 CH$LINK: KEGG C13694 -CH$LINK: PUBCHEM 586283 +CH$LINK: PUBCHEM CID:3765 CH$LINK: INCHIKEY KRVDMABBKYMBHG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID30214855 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010171.txt b/RIKEN/MSBNK-RIKEN-PR010171.txt index fc2916c3698..74e53487519 100644 --- a/RIKEN/MSBNK-RIKEN-PR010171.txt +++ b/RIKEN/MSBNK-RIKEN-PR010171.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 55-22-1 CH$LINK: CHEBI CHEBI:6032 CH$LINK: KEGG C07446 CH$LINK: NIKKAJI J4.559D -CH$LINK: PUBCHEM 9649 +CH$LINK: PUBCHEM CID:5922 CH$LINK: INCHIKEY TWBYWOBDOCUKOW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8020757 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010172.txt b/RIKEN/MSBNK-RIKEN-PR010172.txt index f276a62d5f7..39092313815 100644 --- a/RIKEN/MSBNK-RIKEN-PR010172.txt +++ b/RIKEN/MSBNK-RIKEN-PR010172.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17196 CH$LINK: CHEMPDB ASN CH$LINK: KEGG C00152 CH$LINK: NIKKAJI J9.178B -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010173.txt b/RIKEN/MSBNK-RIKEN-PR010173.txt index 4b2373e34b6..828beb25efe 100644 --- a/RIKEN/MSBNK-RIKEN-PR010173.txt +++ b/RIKEN/MSBNK-RIKEN-PR010173.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17053 CH$LINK: CHEMPDB ASP CH$LINK: KEGG C00049 CH$LINK: NIKKAJI J9.169C -CH$LINK: PUBCHEM 3351 +CH$LINK: PUBCHEM CID:5960 CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID7022621 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010174.txt b/RIKEN/MSBNK-RIKEN-PR010174.txt index 86152e1730d..eb11371c6a8 100644 --- a/RIKEN/MSBNK-RIKEN-PR010174.txt +++ b/RIKEN/MSBNK-RIKEN-PR010174.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6, CH$LINK: CAS 3650-73-5 CH$LINK: KEGG C00884 CH$LINK: NIKKAJI J14.557B -CH$LINK: PUBCHEM 4140 +CH$LINK: PUBCHEM CID:10243361 CH$LINK: INCHIKEY CCLQKVKJOGVQLU-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID50942461 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010176.txt b/RIKEN/MSBNK-RIKEN-PR010176.txt index 74d01ee0f50..997e64bb0e4 100644 --- a/RIKEN/MSBNK-RIKEN-PR010176.txt +++ b/RIKEN/MSBNK-RIKEN-PR010176.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:30794 CH$LINK: CHEMPDB MLA CH$LINK: KEGG C00383 CH$LINK: NIKKAJI J2.541K -CH$LINK: PUBCHEM 3673 +CH$LINK: PUBCHEM CID:867 CH$LINK: INCHIKEY OFOBLEOULBTSOW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7021659 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010178.txt b/RIKEN/MSBNK-RIKEN-PR010178.txt index c5c4e63a662..9447b0e67de 100644 --- a/RIKEN/MSBNK-RIKEN-PR010178.txt +++ b/RIKEN/MSBNK-RIKEN-PR010178.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 7512-17-6 CH$LINK: CHEBI CHEBI:17411 CH$LINK: KEGG C00140 CH$LINK: NIKKAJI J81.413J -CH$LINK: PUBCHEM 3440 +CH$LINK: PUBCHEM CID:439174 CH$LINK: INCHIKEY OVRNDRQMDRJTHS-RTRLPJTCSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/RIKEN/MSBNK-RIKEN-PR010179.txt b/RIKEN/MSBNK-RIKEN-PR010179.txt index a29893989a2..456b66c2e80 100644 --- a/RIKEN/MSBNK-RIKEN-PR010179.txt +++ b/RIKEN/MSBNK-RIKEN-PR010179.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 7512-17-6 CH$LINK: CHEBI CHEBI:17411 CH$LINK: KEGG C00140 CH$LINK: NIKKAJI J81.413J -CH$LINK: PUBCHEM 3440 +CH$LINK: PUBCHEM CID:439174 CH$LINK: INCHIKEY OVRNDRQMDRJTHS-RTRLPJTCSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/RIKEN/MSBNK-RIKEN-PR010180.txt b/RIKEN/MSBNK-RIKEN-PR010180.txt index 6cd8fcd97b8..77543364d5d 100644 --- a/RIKEN/MSBNK-RIKEN-PR010180.txt +++ b/RIKEN/MSBNK-RIKEN-PR010180.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 7512-17-6 CH$LINK: CHEBI CHEBI:17411 CH$LINK: KEGG C00140 CH$LINK: NIKKAJI J81.413J -CH$LINK: PUBCHEM 3440 +CH$LINK: PUBCHEM CID:439174 CH$LINK: INCHIKEY OVRNDRQMDRJTHS-RTRLPJTCSA-N AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF diff --git a/RIKEN/MSBNK-RIKEN-PR010181.txt b/RIKEN/MSBNK-RIKEN-PR010181.txt index fa17ac66cc9..4e7418587af 100644 --- a/RIKEN/MSBNK-RIKEN-PR010181.txt +++ b/RIKEN/MSBNK-RIKEN-PR010181.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:17154 CH$LINK: CHEMPDB NCA CH$LINK: KEGG C00153 CH$LINK: NIKKAJI J3.988H -CH$LINK: PUBCHEM 3453 +CH$LINK: PUBCHEM CID:936 CH$LINK: INCHIKEY DFPAKSUCGFBDDF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2020929 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010183.txt b/RIKEN/MSBNK-RIKEN-PR010183.txt index 16f1919fa52..df9df80ad23 100644 --- a/RIKEN/MSBNK-RIKEN-PR010183.txt +++ b/RIKEN/MSBNK-RIKEN-PR010183.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 614-60-8 CH$LINK: CHEBI CHEBI:18125 CH$LINK: KEGG C01772 CH$LINK: NIKKAJI J55.415D -CH$LINK: PUBCHEM 4905 +CH$LINK: PUBCHEM CID:637540 CH$LINK: INCHIKEY PMOWTIHVNWZYFI-AATRIKPKSA-N CH$LINK: COMPTOX DTXSID10883240 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010184.txt b/RIKEN/MSBNK-RIKEN-PR010184.txt index f9dd6e3212a..9a4d6d15143 100644 --- a/RIKEN/MSBNK-RIKEN-PR010184.txt +++ b/RIKEN/MSBNK-RIKEN-PR010184.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 614-60-8 CH$LINK: CHEBI CHEBI:18125 CH$LINK: KEGG C01772 CH$LINK: NIKKAJI J55.415D -CH$LINK: PUBCHEM 4905 +CH$LINK: PUBCHEM CID:637540 CH$LINK: INCHIKEY PMOWTIHVNWZYFI-AATRIKPKSA-N CH$LINK: COMPTOX DTXSID10883240 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010185.txt b/RIKEN/MSBNK-RIKEN-PR010185.txt index 21f84e796a4..8a6b1e699a7 100644 --- a/RIKEN/MSBNK-RIKEN-PR010185.txt +++ b/RIKEN/MSBNK-RIKEN-PR010185.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2 CH$LINK: CAS 100-63-0 CH$LINK: KEGG C02304 CH$LINK: NIKKAJI J38.250G -CH$LINK: PUBCHEM 5358 +CH$LINK: PUBCHEM CID:7516 CH$LINK: INCHIKEY HKOOXMFOFWEVGF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8021147 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010189.txt b/RIKEN/MSBNK-RIKEN-PR010189.txt index 4a5b11bd90b..8cbe7de3420 100644 --- a/RIKEN/MSBNK-RIKEN-PR010189.txt +++ b/RIKEN/MSBNK-RIKEN-PR010189.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15940 CH$LINK: CHEMPDB NIO CH$LINK: KEGG C00253 CH$LINK: NIKKAJI J2.809F -CH$LINK: PUBCHEM 3552 +CH$LINK: PUBCHEM CID:938 CH$LINK: INCHIKEY PVNIIMVLHYAWGP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1020932 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010190.txt b/RIKEN/MSBNK-RIKEN-PR010190.txt index 381a7647d11..bcb44223614 100644 --- a/RIKEN/MSBNK-RIKEN-PR010190.txt +++ b/RIKEN/MSBNK-RIKEN-PR010190.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+ CH$LINK: CAS 498-24-8 CH$LINK: KEGG C01732 CH$LINK: NIKKAJI J6.107G -CH$LINK: PUBCHEM 4868 +CH$LINK: PUBCHEM CID:638129 CH$LINK: INCHIKEY HNEGQIOMVPPMNR-NSCUHMNNSA-N CH$LINK: COMPTOX DTXSID10883407 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010191.txt b/RIKEN/MSBNK-RIKEN-PR010191.txt index 93ef20bd51b..0db91c6bfc5 100644 --- a/RIKEN/MSBNK-RIKEN-PR010191.txt +++ b/RIKEN/MSBNK-RIKEN-PR010191.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:35697 CH$LINK: CHEMPDB TCA CH$LINK: KEGG C00423 CH$LINK: NIKKAJI J2.024I -CH$LINK: PUBCHEM 3713 +CH$LINK: PUBCHEM CID:444539 CH$LINK: INCHIKEY WBYWAXJHAXSJNI-VOTSOKGWSA-N CH$LINK: COMPTOX DTXSID5022489 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010193.txt b/RIKEN/MSBNK-RIKEN-PR010193.txt index eb6d7374182..658e79a08d4 100644 --- a/RIKEN/MSBNK-RIKEN-PR010193.txt +++ b/RIKEN/MSBNK-RIKEN-PR010193.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 CH$LINK: CAS 94-09-7 CH$LINK: KEGG C07527 CH$LINK: NIKKAJI J4.690F -CH$LINK: PUBCHEM 9730 +CH$LINK: PUBCHEM CID:2337 CH$LINK: INCHIKEY BLFLLBZGZJTVJG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8021804 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010197.txt b/RIKEN/MSBNK-RIKEN-PR010197.txt index 1f08bd5b3d9..db57d9cc09e 100644 --- a/RIKEN/MSBNK-RIKEN-PR010197.txt +++ b/RIKEN/MSBNK-RIKEN-PR010197.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 87-51-4 CH$LINK: CHEBI CHEBI:16411 CH$LINK: KEGG C00954 CH$LINK: NIKKAJI J5.156J -CH$LINK: PUBCHEM 4205 +CH$LINK: PUBCHEM CID:802 CH$LINK: INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5020738 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010198.txt b/RIKEN/MSBNK-RIKEN-PR010198.txt index 61a305c21e2..5c96af45185 100644 --- a/RIKEN/MSBNK-RIKEN-PR010198.txt +++ b/RIKEN/MSBNK-RIKEN-PR010198.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 87-51-4 CH$LINK: CHEBI CHEBI:16411 CH$LINK: KEGG C00954 CH$LINK: NIKKAJI J5.156J -CH$LINK: PUBCHEM 4205 +CH$LINK: PUBCHEM CID:802 CH$LINK: INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5020738 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010199.txt b/RIKEN/MSBNK-RIKEN-PR010199.txt index a6d52043db1..1c81c213605 100644 --- a/RIKEN/MSBNK-RIKEN-PR010199.txt +++ b/RIKEN/MSBNK-RIKEN-PR010199.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 60-33-3 CH$LINK: CHEBI CHEBI:30245 CH$LINK: KEGG C01595 CH$LINK: NIKKAJI J4.801A -CH$LINK: PUBCHEM 4750 +CH$LINK: PUBCHEM CID:5280450 CH$LINK: INCHIKEY OYHQOLUKZRVURQ-HZJYTTRNSA-N CH$LINK: COMPTOX DTXSID2025505 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010200.txt b/RIKEN/MSBNK-RIKEN-PR010200.txt index 834f7b87810..324cce77484 100644 --- a/RIKEN/MSBNK-RIKEN-PR010200.txt +++ b/RIKEN/MSBNK-RIKEN-PR010200.txt @@ -19,7 +19,7 @@ CH$LINK: CHEBI CHEBI:27432 CH$LINK: CHEMPDB LNL CH$LINK: KEGG C06427 CH$LINK: NIKKAJI J5.773H -CH$LINK: PUBCHEM 8662 +CH$LINK: PUBCHEM CID:5280934 CH$LINK: INCHIKEY DTOSIQBPPRVQHS-PDBXOOCHSA-N CH$LINK: COMPTOX DTXSID7025506 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010201.txt b/RIKEN/MSBNK-RIKEN-PR010201.txt index 2ad0149aa20..5f468ab12ff 100644 --- a/RIKEN/MSBNK-RIKEN-PR010201.txt +++ b/RIKEN/MSBNK-RIKEN-PR010201.txt @@ -12,7 +12,7 @@ CH$IUPAC: InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H, CH$LINK: CAS 4289-98-9 CH$LINK: KEGG C03145 CH$LINK: NIKKAJI J208.507K -CH$LINK: PUBCHEM 6033 +CH$LINK: PUBCHEM CID:439750 CH$LINK: INCHIKEY PYUSHNKNPOHWEZ-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID80863357 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010202.txt b/RIKEN/MSBNK-RIKEN-PR010202.txt index 3143c85d533..769f905fa9a 100644 --- a/RIKEN/MSBNK-RIKEN-PR010202.txt +++ b/RIKEN/MSBNK-RIKEN-PR010202.txt @@ -19,7 +19,7 @@ CH$LINK: CHEBI CHEBI:15756 CH$LINK: CHEMPDB PLM CH$LINK: KEGG C00249 CH$LINK: NIKKAJI J1.378A -CH$LINK: PUBCHEM 3548 +CH$LINK: PUBCHEM CID:985 CH$LINK: INCHIKEY IPCSVZSSVZVIGE-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2021602 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010203.txt b/RIKEN/MSBNK-RIKEN-PR010203.txt index fcc126a554b..40e7094e9f6 100644 --- a/RIKEN/MSBNK-RIKEN-PR010203.txt +++ b/RIKEN/MSBNK-RIKEN-PR010203.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 506-26-3 CH$LINK: CHEBI CHEBI:28661 CH$LINK: KEGG C06426 CH$LINK: NIKKAJI J12.229G -CH$LINK: PUBCHEM 8661 +CH$LINK: PUBCHEM CID:5280933 CH$LINK: INCHIKEY VZCCETWTMQHEPK-QNEBEIHSSA-N CH$LINK: COMPTOX DTXSID7046170 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010206.txt b/RIKEN/MSBNK-RIKEN-PR010206.txt index 8373097e6a1..f87c86f08e0 100644 --- a/RIKEN/MSBNK-RIKEN-PR010206.txt +++ b/RIKEN/MSBNK-RIKEN-PR010206.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:29073 CH$LINK: CHEMPDB ASC CH$LINK: KEGG C00072 CH$LINK: NIKKAJI J2.301I -CH$LINK: PUBCHEM 3372 +CH$LINK: PUBCHEM CID:54670067 CH$LINK: INCHIKEY CIWBSHSKHKDKBQ-JLAZNSOCSA-N CH$LINK: COMPTOX DTXSID5020106 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010207.txt b/RIKEN/MSBNK-RIKEN-PR010207.txt index d6d485e27ce..0033304af1a 100644 --- a/RIKEN/MSBNK-RIKEN-PR010207.txt +++ b/RIKEN/MSBNK-RIKEN-PR010207.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:29073 CH$LINK: CHEMPDB ASC CH$LINK: KEGG C00072 CH$LINK: NIKKAJI J2.301I -CH$LINK: PUBCHEM 3372 +CH$LINK: PUBCHEM CID:54670067 CH$LINK: INCHIKEY CIWBSHSKHKDKBQ-JLAZNSOCSA-N CH$LINK: COMPTOX DTXSID5020106 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010208.txt b/RIKEN/MSBNK-RIKEN-PR010208.txt index 9e12f532500..20e554654e5 100644 --- a/RIKEN/MSBNK-RIKEN-PR010208.txt +++ b/RIKEN/MSBNK-RIKEN-PR010208.txt @@ -18,7 +18,7 @@ CH$LINK: CHEBI CHEBI:29073 CH$LINK: CHEMPDB ASC CH$LINK: KEGG C00072 CH$LINK: NIKKAJI J2.301I -CH$LINK: PUBCHEM 3372 +CH$LINK: PUBCHEM CID:54670067 CH$LINK: INCHIKEY CIWBSHSKHKDKBQ-JLAZNSOCSA-N CH$LINK: COMPTOX DTXSID5020106 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010209.txt b/RIKEN/MSBNK-RIKEN-PR010209.txt index aaf3930cd10..0b8e81466c0 100644 --- a/RIKEN/MSBNK-RIKEN-PR010209.txt +++ b/RIKEN/MSBNK-RIKEN-PR010209.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:16196 CH$LINK: CHEMPDB OLA CH$LINK: KEGG C00712 CH$LINK: NIKKAJI J2.460K -CH$LINK: PUBCHEM 3978 +CH$LINK: PUBCHEM CID:445639 CH$LINK: INCHIKEY ZQPPMHVWECSIRJ-KTKRTIGZSA-N CH$LINK: COMPTOX DTXSID1025809 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010212.txt b/RIKEN/MSBNK-RIKEN-PR010212.txt index 8c16c073c6f..bc3c9f2493f 100644 --- a/RIKEN/MSBNK-RIKEN-PR010212.txt +++ b/RIKEN/MSBNK-RIKEN-PR010212.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 689-31-6 CH$LINK: CHEBI CHEBI:15775 CH$LINK: KEGG C00846 CH$LINK: NIKKAJI J309.041H -CH$LINK: PUBCHEM 4103 +CH$LINK: PUBCHEM CID:93 CH$LINK: INCHIKEY RTGHRDFWYQHVFW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID30218974 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010213.txt b/RIKEN/MSBNK-RIKEN-PR010213.txt index 29ff560b582..5b93b33dbc4 100644 --- a/RIKEN/MSBNK-RIKEN-PR010213.txt +++ b/RIKEN/MSBNK-RIKEN-PR010213.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 689-31-6 CH$LINK: CHEBI CHEBI:15775 CH$LINK: KEGG C00846 CH$LINK: NIKKAJI J309.041H -CH$LINK: PUBCHEM 4103 +CH$LINK: PUBCHEM CID:93 CH$LINK: INCHIKEY RTGHRDFWYQHVFW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID30218974 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010215.txt b/RIKEN/MSBNK-RIKEN-PR010215.txt index d9a160f07e2..9ad24fab38d 100644 --- a/RIKEN/MSBNK-RIKEN-PR010215.txt +++ b/RIKEN/MSBNK-RIKEN-PR010215.txt @@ -20,7 +20,7 @@ CH$LINK: CAS 56-12-2 CH$LINK: CHEBI CHEBI:30566 CH$LINK: KEGG C00334 CH$LINK: NIKKAJI J1.375G -CH$LINK: PUBCHEM 3628 +CH$LINK: PUBCHEM CID:119 CH$LINK: INCHIKEY BTCSSZJGUNDROE-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6035106 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010218.txt b/RIKEN/MSBNK-RIKEN-PR010218.txt index 71bfafd1641..aa4877894c6 100644 --- a/RIKEN/MSBNK-RIKEN-PR010218.txt +++ b/RIKEN/MSBNK-RIKEN-PR010218.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 60-32-2 CH$LINK: CHEBI CHEBI:32396 CH$LINK: KEGG C02378 CH$LINK: NIKKAJI J1.398F -CH$LINK: PUBCHEM 5420 +CH$LINK: PUBCHEM CID:564 CH$LINK: INCHIKEY SLXKOJJOQWFEFD-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0020070 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010219.txt b/RIKEN/MSBNK-RIKEN-PR010219.txt index 60aa81dbbe5..8e8f03d6f6d 100644 --- a/RIKEN/MSBNK-RIKEN-PR010219.txt +++ b/RIKEN/MSBNK-RIKEN-PR010219.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 102-32-9 CH$LINK: CHEBI CHEBI:17612 CH$LINK: KEGG C01161 CH$LINK: NIKKAJI J804D -CH$LINK: PUBCHEM 4388 +CH$LINK: PUBCHEM CID:547 CH$LINK: INCHIKEY CFFZDZCDUFSOFZ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9074430 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010222.txt b/RIKEN/MSBNK-RIKEN-PR010222.txt index 610c37f0e05..ca9d32daf6b 100644 --- a/RIKEN/MSBNK-RIKEN-PR010222.txt +++ b/RIKEN/MSBNK-RIKEN-PR010222.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:30817 CH$LINK: CHEMPDB URO CH$LINK: KEGG C00785 CH$LINK: NIKKAJI J5.039C -CH$LINK: PUBCHEM 4043 +CH$LINK: PUBCHEM CID:736715 CH$LINK: INCHIKEY LOIYMIARKYCTBW-OWOJBTEDSA-N CH$LINK: COMPTOX DTXSID5041148 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010223.txt b/RIKEN/MSBNK-RIKEN-PR010223.txt index 0342ef8fc33..ff259201fce 100644 --- a/RIKEN/MSBNK-RIKEN-PR010223.txt +++ b/RIKEN/MSBNK-RIKEN-PR010223.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) CH$LINK: CAS 18233-70-0 CH$LINK: CHEBI CHEBI:17768 CH$LINK: KEGG C02714 -CH$LINK: PUBCHEM 5677 +CH$LINK: PUBCHEM CID:122356 CH$LINK: INCHIKEY KLZGKIDSEJWEDW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80205596 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010224.txt b/RIKEN/MSBNK-RIKEN-PR010224.txt index 5f3421cc3b6..e6440ad2fa7 100644 --- a/RIKEN/MSBNK-RIKEN-PR010224.txt +++ b/RIKEN/MSBNK-RIKEN-PR010224.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) CH$LINK: CAS 18233-70-0 CH$LINK: CHEBI CHEBI:17768 CH$LINK: KEGG C02714 -CH$LINK: PUBCHEM 5677 +CH$LINK: PUBCHEM CID:122356 CH$LINK: INCHIKEY KLZGKIDSEJWEDW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID80205596 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010225.txt b/RIKEN/MSBNK-RIKEN-PR010225.txt index a18a329be8d..aab185a8729 100644 --- a/RIKEN/MSBNK-RIKEN-PR010225.txt +++ b/RIKEN/MSBNK-RIKEN-PR010225.txt @@ -18,7 +18,7 @@ CH$LINK: CAS 60-23-1 CH$LINK: CHEBI CHEBI:17141 CH$LINK: KEGG C01678 CH$LINK: NIKKAJI J62.801H -CH$LINK: PUBCHEM 4821 +CH$LINK: PUBCHEM CID:6058 CH$LINK: INCHIKEY UFULAYFCSOUIOV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3022875 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010227.txt b/RIKEN/MSBNK-RIKEN-PR010227.txt index 351434de9ee..b9bbae79488 100644 --- a/RIKEN/MSBNK-RIKEN-PR010227.txt +++ b/RIKEN/MSBNK-RIKEN-PR010227.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 99-50-3 CH$LINK: CHEBI CHEBI:36241 CH$LINK: KEGG C00230 CH$LINK: NIKKAJI J11.618A -CH$LINK: PUBCHEM 3529 +CH$LINK: PUBCHEM CID:72 CH$LINK: INCHIKEY YQUVCSBJEUQKSH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4021212 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010228.txt b/RIKEN/MSBNK-RIKEN-PR010228.txt index b02914ac216..2e14f5cf8c5 100644 --- a/RIKEN/MSBNK-RIKEN-PR010228.txt +++ b/RIKEN/MSBNK-RIKEN-PR010228.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H CH$LINK: CAS 66-97-7 CH$LINK: KEGG C09305 CH$LINK: NIKKAJI J2.363I -CH$LINK: PUBCHEM 11496 +CH$LINK: PUBCHEM CID:6199 CH$LINK: INCHIKEY ZCCUUQDIBDJBTK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID00216205 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010229.txt b/RIKEN/MSBNK-RIKEN-PR010229.txt index e16e111db98..a07e56f5c33 100644 --- a/RIKEN/MSBNK-RIKEN-PR010229.txt +++ b/RIKEN/MSBNK-RIKEN-PR010229.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 65-23-6 CH$LINK: CHEBI CHEBI:16709 CH$LINK: KEGG C00314 CH$LINK: NIKKAJI J2.356F -CH$LINK: PUBCHEM 3608 +CH$LINK: PUBCHEM CID:1054 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4023541 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010232.txt b/RIKEN/MSBNK-RIKEN-PR010232.txt index 63f9c3f5bd9..b6955857954 100644 --- a/RIKEN/MSBNK-RIKEN-PR010232.txt +++ b/RIKEN/MSBNK-RIKEN-PR010232.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 638-23-3 CH$LINK: CHEBI CHEBI:16163 CH$LINK: KEGG C03727 CH$LINK: NIKKAJI J2.289F -CH$LINK: PUBCHEM 6492 +CH$LINK: PUBCHEM CID:193653 CH$LINK: INCHIKEY GBFLZEXEOZUWRN-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID30110060 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010233.txt b/RIKEN/MSBNK-RIKEN-PR010233.txt index 06035643dd9..a2de8412a54 100644 --- a/RIKEN/MSBNK-RIKEN-PR010233.txt +++ b/RIKEN/MSBNK-RIKEN-PR010233.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:9071 CH$LINK: CHEMPDB DEC CH$LINK: KEGG C08277 CH$LINK: NIKKAJI J10.109E -CH$LINK: PUBCHEM 10475 +CH$LINK: PUBCHEM CID:5192 CH$LINK: INCHIKEY CXMXRPHRNRROMY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7026867 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010234.txt b/RIKEN/MSBNK-RIKEN-PR010234.txt index ac49fcdcb6d..413ab4cfcba 100644 --- a/RIKEN/MSBNK-RIKEN-PR010234.txt +++ b/RIKEN/MSBNK-RIKEN-PR010234.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16610 CH$LINK: CHEMPDB SPD CH$LINK: KEGG C00315 CH$LINK: NIKKAJI J10.054D -CH$LINK: PUBCHEM 3609 +CH$LINK: PUBCHEM CID:1102 CH$LINK: INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4036645 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010235.txt b/RIKEN/MSBNK-RIKEN-PR010235.txt index d9804bed9e8..afebe7ba2c3 100644 --- a/RIKEN/MSBNK-RIKEN-PR010235.txt +++ b/RIKEN/MSBNK-RIKEN-PR010235.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15746 CH$LINK: CHEMPDB SPM CH$LINK: KEGG C00750 CH$LINK: NIKKAJI J5.246I -CH$LINK: PUBCHEM 4012 +CH$LINK: PUBCHEM CID:1103 CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9058781 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010236.txt b/RIKEN/MSBNK-RIKEN-PR010236.txt index 5c4989bab8b..d6a6f0e1c8a 100644 --- a/RIKEN/MSBNK-RIKEN-PR010236.txt +++ b/RIKEN/MSBNK-RIKEN-PR010236.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15746 CH$LINK: CHEMPDB SPM CH$LINK: KEGG C00750 CH$LINK: NIKKAJI J5.246I -CH$LINK: PUBCHEM 4012 +CH$LINK: PUBCHEM CID:1103 CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9058781 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010237.txt b/RIKEN/MSBNK-RIKEN-PR010237.txt index 48f10b8bd2f..d2fb12c797d 100644 --- a/RIKEN/MSBNK-RIKEN-PR010237.txt +++ b/RIKEN/MSBNK-RIKEN-PR010237.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:28842 CH$LINK: CHEMPDB STE CH$LINK: KEGG C01530 CH$LINK: NIKKAJI J1.379J -CH$LINK: PUBCHEM 4692 +CH$LINK: PUBCHEM CID:5281 CH$LINK: INCHIKEY QIQXTHQIDYTFRH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID8021642 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010238.txt b/RIKEN/MSBNK-RIKEN-PR010238.txt index 315491204c2..2ddad1dd09e 100644 --- a/RIKEN/MSBNK-RIKEN-PR010238.txt +++ b/RIKEN/MSBNK-RIKEN-PR010238.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15741 CH$LINK: CHEMPDB SIN CH$LINK: KEGG C00042 CH$LINK: NIKKAJI J2.879G -CH$LINK: PUBCHEM 3344 +CH$LINK: PUBCHEM CID:1110 CH$LINK: INCHIKEY KDYFGRWQOYBRFD-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6023602 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010239.txt b/RIKEN/MSBNK-RIKEN-PR010239.txt index 9fc807f5d5b..4d2b5ee0b1e 100644 --- a/RIKEN/MSBNK-RIKEN-PR010239.txt +++ b/RIKEN/MSBNK-RIKEN-PR010239.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:17821 CH$LINK: CHEMPDB TDR CH$LINK: KEGG C00178 CH$LINK: NIKKAJI J2.357D -CH$LINK: PUBCHEM 3478 +CH$LINK: PUBCHEM CID:1135 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4052342 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR010240.txt b/RIKEN/MSBNK-RIKEN-PR010240.txt index 2ae77bf888e..a706fd19721 100644 --- a/RIKEN/MSBNK-RIKEN-PR010240.txt +++ b/RIKEN/MSBNK-RIKEN-PR010240.txt @@ -14,7 +14,7 @@ CH$LINK: CAS 51-67-2 CH$LINK: CHEBI CHEBI:15760 CH$LINK: KEGG C00483 CH$LINK: NIKKAJI J4.123H -CH$LINK: PUBCHEM 3766 +CH$LINK: PUBCHEM CID:5610 CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID2043874 AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies diff --git a/RIKEN/MSBNK-RIKEN-PR020082.txt b/RIKEN/MSBNK-RIKEN-PR020082.txt index dae5b20dd79..ce4eefc7bcd 100644 --- a/RIKEN/MSBNK-RIKEN-PR020082.txt +++ b/RIKEN/MSBNK-RIKEN-PR020082.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 585-95-5 CH$LINK: CHEBI CHEBI:8454 CH$LINK: KEGG C08425 CH$LINK: NIKKAJI J181.341B -CH$LINK: PUBCHEM 10620 +CH$LINK: PUBCHEM CID:5281139 CH$LINK: INCHIKEY MYHSVHWQEVDFQT-ILPXZUKPSA-N CH$LINK: COMPTOX DTXSID20974057 AC$INSTRUMENT: UPLC Q-Tof Premier, Waters diff --git a/RIKEN/MSBNK-RIKEN-PR030001.txt b/RIKEN/MSBNK-RIKEN-PR030001.txt index 002a7dd035f..d862c66fe9f 100644 --- a/RIKEN/MSBNK-RIKEN-PR030001.txt +++ b/RIKEN/MSBNK-RIKEN-PR030001.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16977 CH$LINK: CHEMPDB ALA CH$LINK: KEGG C00041 CH$LINK: NIKKAJI J9.168E -CH$LINK: PUBCHEM 3343 +CH$LINK: PUBCHEM CID:5950 CH$LINK: INCHIKEY QNAYBMKLOCPYGJ-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID20873899 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent diff --git a/RIKEN/MSBNK-RIKEN-PR030002.txt b/RIKEN/MSBNK-RIKEN-PR030002.txt index 84ddf4ee75f..13bbd04a700 100644 --- a/RIKEN/MSBNK-RIKEN-PR030002.txt +++ b/RIKEN/MSBNK-RIKEN-PR030002.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 74-79-3 CH$LINK: CHEBI CHEBI:16467 CH$LINK: KEGG C00062 CH$LINK: NIKKAJI J9.182K -CH$LINK: PUBCHEM 3362 +CH$LINK: PUBCHEM CID:6322 CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID6041056 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent diff --git a/RIKEN/MSBNK-RIKEN-PR030003.txt b/RIKEN/MSBNK-RIKEN-PR030003.txt index 9dc47374a15..6dd2b8a1a48 100644 --- a/RIKEN/MSBNK-RIKEN-PR030003.txt +++ b/RIKEN/MSBNK-RIKEN-PR030003.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17196 CH$LINK: CHEMPDB ASN CH$LINK: KEGG C00152 CH$LINK: NIKKAJI J9.178B -CH$LINK: PUBCHEM 3452 +CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID10883220 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent diff --git a/RIKEN/MSBNK-RIKEN-PR030004.txt b/RIKEN/MSBNK-RIKEN-PR030004.txt index bafafa92616..6ef30d75e09 100644 --- a/RIKEN/MSBNK-RIKEN-PR030004.txt +++ b/RIKEN/MSBNK-RIKEN-PR030004.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17053 CH$LINK: CHEMPDB ASP CH$LINK: KEGG C00049 CH$LINK: NIKKAJI J9.169C -CH$LINK: PUBCHEM 3351 +CH$LINK: PUBCHEM CID:5960 CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID7022621 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent diff --git a/RIKEN/MSBNK-RIKEN-PR030005.txt b/RIKEN/MSBNK-RIKEN-PR030005.txt index fc833438fd8..5f0be38d970 100644 --- a/RIKEN/MSBNK-RIKEN-PR030005.txt +++ b/RIKEN/MSBNK-RIKEN-PR030005.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17561 CH$LINK: CHEMPDB FCY CH$LINK: KEGG C00097 CH$LINK: NIKKAJI J9.167G -CH$LINK: PUBCHEM 3397 +CH$LINK: PUBCHEM CID:5862 CH$LINK: INCHIKEY XUJNEKJLAYXESH-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID8022876 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent diff --git a/RIKEN/MSBNK-RIKEN-PR030006.txt b/RIKEN/MSBNK-RIKEN-PR030006.txt index 7ea73abdd10..131e1aaba69 100644 --- a/RIKEN/MSBNK-RIKEN-PR030006.txt +++ b/RIKEN/MSBNK-RIKEN-PR030006.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:16015 CH$LINK: CHEMPDB GLU CH$LINK: KEGG C00025 CH$LINK: NIKKAJI J9.171E -CH$LINK: PUBCHEM 3327 +CH$LINK: PUBCHEM CID:33032 CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID5020659 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent diff --git a/RIKEN/MSBNK-RIKEN-PR030007.txt b/RIKEN/MSBNK-RIKEN-PR030007.txt index 0001fbdc00c..f86f4128fed 100644 --- a/RIKEN/MSBNK-RIKEN-PR030007.txt +++ b/RIKEN/MSBNK-RIKEN-PR030007.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:18050 CH$LINK: CHEMPDB GLN CH$LINK: KEGG C00064 CH$LINK: NIKKAJI J9.170G -CH$LINK: PUBCHEM 3364 +CH$LINK: PUBCHEM CID:5961 CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N CH$LINK: COMPTOX DTXSID1023100 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent diff --git a/RIKEN/MSBNK-RIKEN-PR030008.txt b/RIKEN/MSBNK-RIKEN-PR030008.txt index 25f6de9060c..44e07c7db9c 100644 --- a/RIKEN/MSBNK-RIKEN-PR030008.txt +++ b/RIKEN/MSBNK-RIKEN-PR030008.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:15428 CH$LINK: CHEMPDB GLY CH$LINK: KEGG C00037 CH$LINK: NIKKAJI J1.163K -CH$LINK: PUBCHEM 3339 +CH$LINK: PUBCHEM CID:750 CH$LINK: INCHIKEY DHMQDGOQFOQNFH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9020667 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent diff --git a/RIKEN/MSBNK-RIKEN-PR030009.txt b/RIKEN/MSBNK-RIKEN-PR030009.txt index 717a02ecb22..dc5f0967526 100644 --- a/RIKEN/MSBNK-RIKEN-PR030009.txt +++ b/RIKEN/MSBNK-RIKEN-PR030009.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:15971 CH$LINK: CHEMPDB HIS CH$LINK: KEGG C00135 CH$LINK: NIKKAJI J4.881J -CH$LINK: PUBCHEM 3435 +CH$LINK: PUBCHEM CID:6274 CH$LINK: INCHIKEY HNDVDQJCIGZPNO-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID9023126 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent diff --git a/RIKEN/MSBNK-RIKEN-PR030010.txt b/RIKEN/MSBNK-RIKEN-PR030010.txt index 6681c2f2b7e..f2bd91522e6 100644 --- a/RIKEN/MSBNK-RIKEN-PR030010.txt +++ b/RIKEN/MSBNK-RIKEN-PR030010.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:17191 CH$LINK: CHEMPDB ILE CH$LINK: KEGG C00407 CH$LINK: NIKKAJI J2.818E -CH$LINK: PUBCHEM 3697 +CH$LINK: PUBCHEM CID:6306 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-WHFBIAKZSA-N CH$LINK: COMPTOX DTXSID1047441 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent diff --git a/RIKEN/MSBNK-RIKEN-PR030011.txt b/RIKEN/MSBNK-RIKEN-PR030011.txt index 62f0ce73774..d5d9e0a3946 100644 --- a/RIKEN/MSBNK-RIKEN-PR030011.txt +++ b/RIKEN/MSBNK-RIKEN-PR030011.txt @@ -17,7 +17,7 @@ CH$LINK: CHEBI CHEBI:15603 CH$LINK: CHEMPDB LEU CH$LINK: KEGG C00123 CH$LINK: NIKKAJI J1.167C -CH$LINK: PUBCHEM 3423 +CH$LINK: PUBCHEM CID:6106 CH$LINK: INCHIKEY ROHFNLRQFUQHCH-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID9023203 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent diff --git a/RIKEN/MSBNK-RIKEN-PR030012.txt b/RIKEN/MSBNK-RIKEN-PR030012.txt index 78311983302..6a35ff4d767 100644 --- a/RIKEN/MSBNK-RIKEN-PR030012.txt +++ b/RIKEN/MSBNK-RIKEN-PR030012.txt @@ -16,7 +16,7 @@ CH$LINK: CAS 56-87-1 CH$LINK: CHEBI CHEBI:18019 CH$LINK: KEGG C00047 CH$LINK: NIKKAJI J9.176F -CH$LINK: PUBCHEM 3349 +CH$LINK: PUBCHEM CID:5962 CH$LINK: INCHIKEY KDXKERNSBIXSRK-YFKPBYRVSA-N CH$LINK: COMPTOX DTXSID6023232 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent diff --git a/RIKEN/MSBNK-RIKEN-PR030013.txt b/RIKEN/MSBNK-RIKEN-PR030013.txt index 5ae573f1112..55ae82b759e 100644 --- a/RIKEN/MSBNK-RIKEN-PR030013.txt +++ b/RIKEN/MSBNK-RIKEN-PR030013.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16643 CH$LINK: CHEMPDB MET CH$LINK: KEGG C00073 CH$LINK: NIKKAJI J9.174J -CH$LINK: PUBCHEM 3373 +CH$LINK: PUBCHEM CID:6137 CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5040548 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent diff --git a/RIKEN/MSBNK-RIKEN-PR030015.txt b/RIKEN/MSBNK-RIKEN-PR030015.txt index c4c1bcda3de..2408bfc7f0e 100644 --- a/RIKEN/MSBNK-RIKEN-PR030015.txt +++ b/RIKEN/MSBNK-RIKEN-PR030015.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17203 CH$LINK: CHEMPDB PRO CH$LINK: KEGG C00148 CH$LINK: NIKKAJI J9.117K -CH$LINK: PUBCHEM 3448 +CH$LINK: PUBCHEM CID:145742 CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID5044021 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent diff --git a/RIKEN/MSBNK-RIKEN-PR030016.txt b/RIKEN/MSBNK-RIKEN-PR030016.txt index dec3f12eb3c..17e2cfcb9b1 100644 --- a/RIKEN/MSBNK-RIKEN-PR030016.txt +++ b/RIKEN/MSBNK-RIKEN-PR030016.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17115 CH$LINK: CHEMPDB SER CH$LINK: KEGG C00065 CH$LINK: NIKKAJI J1.195I -CH$LINK: PUBCHEM 3365 +CH$LINK: PUBCHEM CID:5951 CH$LINK: INCHIKEY MTCFGRXMJLQNBG-REOHCLBHSA-N CH$LINK: COMPTOX DTXSID60883230 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent diff --git a/RIKEN/MSBNK-RIKEN-PR030017.txt b/RIKEN/MSBNK-RIKEN-PR030017.txt index 4d9cb04a766..aa27b4e1dfc 100644 --- a/RIKEN/MSBNK-RIKEN-PR030017.txt +++ b/RIKEN/MSBNK-RIKEN-PR030017.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16857 CH$LINK: CHEMPDB THR CH$LINK: KEGG C00188 CH$LINK: NIKKAJI J21.883I -CH$LINK: PUBCHEM 3488 +CH$LINK: PUBCHEM CID:6288 CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N CH$LINK: COMPTOX DTXSID10183151 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent diff --git a/RIKEN/MSBNK-RIKEN-PR030019.txt b/RIKEN/MSBNK-RIKEN-PR030019.txt index 96854cddccd..9de7bd333c4 100644 --- a/RIKEN/MSBNK-RIKEN-PR030019.txt +++ b/RIKEN/MSBNK-RIKEN-PR030019.txt @@ -16,7 +16,7 @@ CH$LINK: CHEBI CHEBI:17895 CH$LINK: CHEMPDB TYR CH$LINK: KEGG C00082 CH$LINK: NIKKAJI J9.173A -CH$LINK: PUBCHEM 3382 +CH$LINK: PUBCHEM CID:6057 CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N CH$LINK: COMPTOX DTXSID1023730 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent diff --git a/RIKEN/MSBNK-RIKEN-PR030020.txt b/RIKEN/MSBNK-RIKEN-PR030020.txt index 60a8d5966a3..b6bcf7d31b4 100644 --- a/RIKEN/MSBNK-RIKEN-PR030020.txt +++ b/RIKEN/MSBNK-RIKEN-PR030020.txt @@ -15,7 +15,7 @@ CH$LINK: CHEBI CHEBI:16414 CH$LINK: CHEMPDB VAL CH$LINK: KEGG C00183 CH$LINK: NIKKAJI J9.179K -CH$LINK: PUBCHEM 3483 +CH$LINK: PUBCHEM CID:6287 CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID40883233 AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002001.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002001.txt index 0481a3cd09b..b02d6a19d86 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002001.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002001.txt @@ -26,12 +26,12 @@ CH$NAME: Mezaton CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Phenylephrine CH$FORMULA: C9H13NO2 CH$EXACT_MASS: 167.208 -CH$SMILES: CNCC(C1=CC(=CC=C1)O)O -CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3 +CH$SMILES: CNC[C@@H](C1=CC(=CC=C1)O)O +CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 CH$LINK: CAS 59-42-7 CH$LINK: KEGG C07441 CH$LINK: PUBCHEM CID:6041 -CH$LINK: INCHIKEY SONNWYBIRXJNDC-UHFFFAOYSA-N +CH$LINK: INCHIKEY SONNWYBIRXJNDC-VIFPVBQESA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002002.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002002.txt index af3fb382ecf..517e49477d1 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002002.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002002.txt @@ -26,12 +26,12 @@ CH$NAME: Mezaton CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Phenylephrine CH$FORMULA: C9H13NO2 CH$EXACT_MASS: 167.208 -CH$SMILES: CNCC(C1=CC(=CC=C1)O)O -CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3 +CH$SMILES: CNC[C@@H](C1=CC(=CC=C1)O)O +CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 CH$LINK: CAS 59-42-7 CH$LINK: KEGG C07441 CH$LINK: PUBCHEM CID:6041 -CH$LINK: INCHIKEY SONNWYBIRXJNDC-UHFFFAOYSA-N +CH$LINK: INCHIKEY SONNWYBIRXJNDC-VIFPVBQESA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002003.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002003.txt index 4bb68c6d8e2..721636c93f1 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002003.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002003.txt @@ -26,12 +26,12 @@ CH$NAME: Mezaton CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Phenylephrine CH$FORMULA: C9H13NO2 CH$EXACT_MASS: 167.208 -CH$SMILES: CNCC(C1=CC(=CC=C1)O)O -CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3 +CH$SMILES: CNC[C@@H](C1=CC(=CC=C1)O)O +CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 CH$LINK: CAS 59-42-7 CH$LINK: KEGG C07441 CH$LINK: PUBCHEM CID:6041 -CH$LINK: INCHIKEY SONNWYBIRXJNDC-UHFFFAOYSA-N +CH$LINK: INCHIKEY SONNWYBIRXJNDC-VIFPVBQESA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002004.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002004.txt index 8dcc0bc73eb..859ec293140 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002004.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PS002004.txt @@ -26,12 +26,12 @@ CH$NAME: Mezaton CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Phenylephrine CH$FORMULA: C9H13NO2 CH$EXACT_MASS: 167.208 -CH$SMILES: CNCC(C1=CC(=CC=C1)O)O -CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3 +CH$SMILES: CNC[C@@H](C1=CC(=CC=C1)O)O +CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 CH$LINK: CAS 59-42-7 CH$LINK: KEGG C07441 CH$LINK: PUBCHEM CID:6041 -CH$LINK: INCHIKEY SONNWYBIRXJNDC-UHFFFAOYSA-N +CH$LINK: INCHIKEY SONNWYBIRXJNDC-VIFPVBQESA-N AC$INSTRUMENT: TQD, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT100200.txt b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT100200.txt index f93aee353b2..fe3740e1922 100644 --- a/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT100200.txt +++ b/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT100200.txt @@ -21,10 +21,10 @@ CH$NAME: Mezaton CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Phenylephrine CH$FORMULA: C9H13NO2 CH$EXACT_MASS: 167.208 -CH$SMILES: CNCC(C1=CC(=CC=C1)O)O -CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3 +CH$SMILES: CNC[C@@H](C1=CC(=CC=C1)O)O +CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 CH$LINK: CAS 59-42-7 -CH$LINK: INCHIKEY SONNWYBIRXJNDC-UHFFFAOYSA-N +CH$LINK: INCHIKEY SONNWYBIRXJNDC-VIFPVBQESA-N AC$INSTRUMENT: Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Univ_Toyama/MSBNK-Univ_Toyama-TY000040.txt b/Univ_Toyama/MSBNK-Univ_Toyama-TY000040.txt index 1772176e65c..e3352f1bea0 100644 --- a/Univ_Toyama/MSBNK-Univ_Toyama-TY000040.txt +++ b/Univ_Toyama/MSBNK-Univ_Toyama-TY000040.txt @@ -14,7 +14,7 @@ CH$SMILES: COC(C7)C(C61[H])(C5([H])2)C(N(CC(COC)6C7O)CC)([H])C(C(C5([H])3)(C(C(O CH$IUPAC: InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26+,27+,28-,29+,31+,32-,33+,34-/m1/s1 CH$LINK: CAS 302-27-2 CH$LINK: NIKKAJI J9.871J -CH$LINK: PUBCHEM 245005 +CH$LINK: PUBCHEM CID:245005 CH$LINK: INCHIKEY XFSBVAOIAHNAPC-XZHDXZNSSA-N AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS AC$INSTRUMENT_TYPE: LC-ESI-ITTOF diff --git a/Univ_Toyama/MSBNK-Univ_Toyama-TY000041.txt b/Univ_Toyama/MSBNK-Univ_Toyama-TY000041.txt index 77391f1d6b2..6f943dd7532 100644 --- a/Univ_Toyama/MSBNK-Univ_Toyama-TY000041.txt +++ b/Univ_Toyama/MSBNK-Univ_Toyama-TY000041.txt @@ -44,7 +44,7 @@ CH$SMILES: OCC(C(=O)OC(C2)CC(C3)N(C)C(C3)2)c(c1)cccc1 CH$IUPAC: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? CH$LINK: CAS 51-55-8 CH$LINK: NIKKAJI J237.402A -CH$LINK: PUBCHEM 174174 +CH$LINK: PUBCHEM CID:174174 CH$LINK: INCHIKEY RKUNBYITZUJHSG-SPUOUPEWSA-N CH$LINK: COMPTOX DTXSID4020113 AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS diff --git a/Univ_Toyama/MSBNK-Univ_Toyama-TY000042.txt b/Univ_Toyama/MSBNK-Univ_Toyama-TY000042.txt index 0ebe8699ef9..40240158289 100644 --- a/Univ_Toyama/MSBNK-Univ_Toyama-TY000042.txt +++ b/Univ_Toyama/MSBNK-Univ_Toyama-TY000042.txt @@ -17,7 +17,7 @@ CH$SMILES: COC(C61[H])C([H])(C75COC)C(C6([H])N(C7)C)(C(OC)CC5O)C(C2)(C([H])(C(OC CH$IUPAC: InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31-/m1/s1 CH$LINK: CAS 63238-67-5 CH$LINK: NIKKAJI J506.419H -CH$LINK: PUBCHEM 24883622 +CH$LINK: PUBCHEM CID:24883622 CH$LINK: INCHIKEY PULWZCUZNRVAHT-ALJFZQNLSA-N AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS AC$INSTRUMENT_TYPE: LC-ESI-ITTOF diff --git a/Univ_Toyama/MSBNK-Univ_Toyama-TY000048.txt b/Univ_Toyama/MSBNK-Univ_Toyama-TY000048.txt index c47615b48ca..4d6e83ac675 100644 --- a/Univ_Toyama/MSBNK-Univ_Toyama-TY000048.txt +++ b/Univ_Toyama/MSBNK-Univ_Toyama-TY000048.txt @@ -14,7 +14,7 @@ CH$SMILES: C(C562)([H])(N7C)C(C(C([H])5C(C7)(CCC6OC)COC)OC)(C(C31[H])(OC(C)=O)C( CH$IUPAC: InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25+,26+,27-,28+,30+,31-,32+,33-/m1/s1 CH$LINK: CAS 6900-87-4 CH$LINK: NIKKAJI J55.076K -CH$LINK: PUBCHEM 126680608 +CH$LINK: PUBCHEM CID:23337 CH$LINK: INCHIKEY FIDOCHXHMJHKRW-FRKYWMJVSA-N AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS AC$INSTRUMENT_TYPE: LC-ESI-ITTOF diff --git a/Univ_Toyama/MSBNK-Univ_Toyama-TY000049.txt b/Univ_Toyama/MSBNK-Univ_Toyama-TY000049.txt index cb148306a02..b54aa937e94 100644 --- a/Univ_Toyama/MSBNK-Univ_Toyama-TY000049.txt +++ b/Univ_Toyama/MSBNK-Univ_Toyama-TY000049.txt @@ -18,7 +18,7 @@ CH$SMILES: O(C)C(C26[H])C(C(COC)17)([H])C(C6([H])N(C)C7)(C(C3)([H])C([H])(C4OC(= CH$IUPAC: InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25+,26+,27-,28+,30+,31-,32+,33-/m1/s1 CH$LINK: CAS 2752-64-9 CH$LINK: NIKKAJI J66.879F -CH$LINK: PUBCHEM 441747 +CH$LINK: PUBCHEM CID:441747 CH$LINK: INCHIKEY XUHJBXVYNBQQBD-DIMAMZENSA-N AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS AC$INSTRUMENT_TYPE: LC-ESI-ITTOF diff --git a/Univ_Toyama/MSBNK-Univ_Toyama-TY000050.txt b/Univ_Toyama/MSBNK-Univ_Toyama-TY000050.txt index dab98ee5357..7da1f552729 100644 --- a/Univ_Toyama/MSBNK-Univ_Toyama-TY000050.txt +++ b/Univ_Toyama/MSBNK-Univ_Toyama-TY000050.txt @@ -23,7 +23,7 @@ CH$SMILES: O=C(C4)N(C1)C([H])(CC4)C([H])(C3)C([H])(N(=O)2CC3)C([H])(CCC2)1 CH$IUPAC: InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17+/m0/s1 CH$LINK: CAS 16837-52-8 CH$LINK: NIKKAJI J595.793A -CH$LINK: PUBCHEM 114850 +CH$LINK: PUBCHEM CID:114850 CH$LINK: INCHIKEY XVPBINOPNYFXID-JARXUMMXSA-N AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS AC$INSTRUMENT_TYPE: LC-ESI-ITTOF