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Update and expansion of the BfG spectral data #275

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Jan 20, 2025
Merged

Update and expansion of the BfG spectral data #275

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b9578af
added test file
Jan 3, 2025
aa01ec9
Update of BfG spectra
Jan 7, 2025
cabf7d3
reupload BfG spectra with changed special characters
Jan 10, 2025
8e1f1e9
reupload BfG spectra with corrected accession, encoding and newline
Jan 14, 2025
92bf7c6
reupload BfG spectra with corrections (SPLASH, SMILES and InChI) and …
Jan 17, 2025
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12 changes: 5 additions & 7 deletions BAFG/MSBNK-BAFG-CSL2311091.txt
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@@ -1,12 +1,11 @@
ACCESSION: MSBNK-BAFG-CSL2311091
RECORD_TITLE: (2-dodecanoylamino-ethyl)-dimethyl-tetradecyl-ammonium; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: (2-dodecanoylamino-ethyl)-dimethyl-tetradecyl-ammonium
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: [C30H63N2O]+
Expand All @@ -30,13 +29,12 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 15.384 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 467.4935
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-052g-9000000000-57b036757b359619d355
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
44.0579 9.1 999
55.0603 2 219
55.0603 2.0 219
57.0748 6.7 735
67.0579 1.4 153
71.09 0.6 65
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12 changes: 5 additions & 7 deletions BAFG/MSBNK-BAFG-CSL23110910.txt
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@@ -1,12 +1,11 @@
ACCESSION: MSBNK-BAFG-CSL23110910
RECORD_TITLE: (2-dodecanoylamino-ethyl)-dimethyl-tetradecyl-ammonium; LC-ESI-QTOF; MS2; 30 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: (2-dodecanoylamino-ethyl)-dimethyl-tetradecyl-ammonium
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: [C30H63N2O]+
Expand All @@ -30,12 +29,11 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 15.384 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 467.4935
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-00ou-0090200000-339d68f18839aa7c2007
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
226.2163 823.3 999
242.284 638.4 774
467.4943 418 507
467.4943 418.0 507
//
12 changes: 5 additions & 7 deletions BAFG/MSBNK-BAFG-CSL231109100.txt
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@@ -1,14 +1,13 @@
ACCESSION: MSBNK-BAFG-CSL231109100
RECORD_TITLE: Benzyl-dimethyl-octylammonium; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Benzyl-dimethyl-octylammonium
CH$COMPOUND_CLASS: Industrial_process
CH$COMPOUND_CLASS: Industrial_process; Biocide
CH$FORMULA: [C17H30N]+
CH$EXACT_MASS: 248.2373
CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1
Expand All @@ -30,8 +29,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 9.034 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 248.2373
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-0006-9000000000-3affc41ce068795fe7b7
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
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10 changes: 4 additions & 6 deletions BAFG/MSBNK-BAFG-CSL2311091000.txt
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@@ -1,12 +1,11 @@
ACCESSION: MSBNK-BAFG-CSL2311091000
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Nilotinib
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C28H22F3N7O
Expand All @@ -30,8 +29,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 8.404 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 528.1765
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-009x-6900000000-79dcef7918cb54d7e58a
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
Expand Down
10 changes: 4 additions & 6 deletions BAFG/MSBNK-BAFG-CSL2311091001.txt
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Original file line number Diff line number Diff line change
@@ -1,12 +1,11 @@
ACCESSION: MSBNK-BAFG-CSL2311091001
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 20 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Nilotinib
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C28H22F3N7O
Expand All @@ -30,8 +29,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 8.404 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 528.1765
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-004i-0000090000-b30a1ec7016e0de14eda
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
Expand Down
12 changes: 5 additions & 7 deletions BAFG/MSBNK-BAFG-CSL2311091002.txt
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Original file line number Diff line number Diff line change
@@ -1,12 +1,11 @@
ACCESSION: MSBNK-BAFG-CSL2311091002
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Nilotinib
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C28H22F3N7O
Expand All @@ -30,14 +29,13 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 8.404 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 528.1765
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-001o-4900000000-6f18364b55593ee0998e
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
41.017 0.2 133
41.0276 0.1 66
42.0021 1 666
42.0021 1.0 666
50.0068 0.1 66
52.0249 0.1 66
65.0171 0.2 133
Expand Down
10 changes: 4 additions & 6 deletions BAFG/MSBNK-BAFG-CSL2311091003.txt
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@@ -1,12 +1,11 @@
ACCESSION: MSBNK-BAFG-CSL2311091003
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 5-Chloro-2-hydroxybenzophenone
CH$COMPOUND_CLASS: Industrial_process; Personal_care_product
CH$FORMULA: C13H9ClO2
Expand All @@ -30,8 +29,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 14.196 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0218
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-004i-9100000000-41a21262a1ebc73cd436
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
Expand Down
10 changes: 4 additions & 6 deletions BAFG/MSBNK-BAFG-CSL2311091004.txt
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Original file line number Diff line number Diff line change
@@ -1,12 +1,11 @@
ACCESSION: MSBNK-BAFG-CSL2311091004
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 20 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 5-Chloro-2-hydroxybenzophenone
CH$COMPOUND_CLASS: Industrial_process; Personal_care_product
CH$FORMULA: C13H9ClO2
Expand All @@ -30,8 +29,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 14.196 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0218
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-001i-0090000000-437bd5f4f6675f61cac7
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
Expand Down
10 changes: 4 additions & 6 deletions BAFG/MSBNK-BAFG-CSL2311091005.txt
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@@ -1,12 +1,11 @@
ACCESSION: MSBNK-BAFG-CSL2311091005
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 30 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 5-Chloro-2-hydroxybenzophenone
CH$COMPOUND_CLASS: Industrial_process; Personal_care_product
CH$FORMULA: C13H9ClO2
Expand All @@ -30,8 +29,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 14.196 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0218
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-0089-1590000000-b53b9a39e58697a232a3
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
Expand Down
10 changes: 4 additions & 6 deletions BAFG/MSBNK-BAFG-CSL2311091006.txt
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@@ -1,12 +1,11 @@
ACCESSION: MSBNK-BAFG-CSL2311091006
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 5-Chloro-2-hydroxybenzophenone
CH$COMPOUND_CLASS: Industrial_process; Personal_care_product
CH$FORMULA: C13H9ClO2
Expand All @@ -30,8 +29,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 14.196 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0218
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-004j-9000000000-318d179344d5a48675b4
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
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12 changes: 5 additions & 7 deletions BAFG/MSBNK-BAFG-CSL2311091007.txt
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@@ -1,12 +1,11 @@
ACCESSION: MSBNK-BAFG-CSL2311091007
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 5-Chloro-2-hydroxybenzophenone
CH$COMPOUND_CLASS: Industrial_process; Personal_care_product
CH$FORMULA: C13H9ClO2
Expand All @@ -30,13 +29,12 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 14.196 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0218
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-00b9-9610000000-b560f5842e0ba1445a32
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
77.0384 3.8 999
98.9526 0.5 131
121.0286 3 788
121.0286 3.0 788
231.022 0.5 131
//
10 changes: 4 additions & 6 deletions BAFG/MSBNK-BAFG-CSL2311091008.txt
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@@ -1,12 +1,11 @@
ACCESSION: MSBNK-BAFG-CSL2311091008
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 5-Chloro-2-hydroxybenzophenone
CH$COMPOUND_CLASS: Industrial_process; Personal_care_product
CH$FORMULA: C13H9ClO2
Expand All @@ -30,8 +29,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 14.196 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0218
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-00fr-6940000000-870be6525bc5221e051a
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
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10 changes: 4 additions & 6 deletions BAFG/MSBNK-BAFG-CSL2311091009.txt
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@@ -1,12 +1,11 @@
ACCESSION: MSBNK-BAFG-CSL2311091009
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 10 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 5-Chloro-2-hydroxybenzophenone
CH$COMPOUND_CLASS: Industrial_process; Personal_care_product
CH$FORMULA: C13H9ClO2
Expand All @@ -30,8 +29,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 14.196 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0218
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-001i-0090000000-a9f89d320a332cda613f
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
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12 changes: 5 additions & 7 deletions BAFG/MSBNK-BAFG-CSL231109101.txt
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ACCESSION: MSBNK-BAFG-CSL231109101
RECORD_TITLE: Benzyl-dimethyl-octylammonium; LC-ESI-QTOF; MS2; 10 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Benzyl-dimethyl-octylammonium
CH$COMPOUND_CLASS: Industrial_process
CH$COMPOUND_CLASS: Industrial_process; Biocide
CH$FORMULA: [C17H30N]+
CH$EXACT_MASS: 248.2373
CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1
Expand All @@ -30,8 +29,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 9.034 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 248.2373
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-0002-0090000000-40bfd237cb8969ca342d
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
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