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reupload BfG spectra with corrections (SPLASH, SMILES and InChI) and …
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…229 new spectra
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lessmann committed Jan 17, 2025
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091.txt
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ACCESSION: MSBNK-BAFG-CSL2311091
RECORD_TITLE: (2-dodecanoylamino-ethyl)-dimethyl-tetradecyl-ammonium; LC-ESI-QTOF; MS2; 110 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +29,7 @@ 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$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 24.4
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PK$SPLASH: splash10-052g-9000000000-57b036757b359619d355
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL23110910.txt
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ACCESSION: MSBNK-BAFG-CSL23110910
RECORD_TITLE: (2-dodecanoylamino-ethyl)-dimethyl-tetradecyl-ammonium; LC-ESI-QTOF; MS2; 30 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +29,7 @@ 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$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 24.4
MS$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$PEAK: m/z int. rel.int.
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL231109100.txt
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ACCESSION: MSBNK-BAFG-CSL231109100
RECORD_TITLE: Benzyl-dimethyl-octylammonium; LC-ESI-QTOF; MS2; 50 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +29,7 @@ AC$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 pycsl 0.1.0.dev1 and CSL 24.4
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PK$SPLASH: splash10-0006-9000000000-3affc41ce068795fe7b7
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
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6 changes: 3 additions & 3 deletions BAFG/MSBNK-BAFG-CSL2311091000.txt
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ACCESSION: MSBNK-BAFG-CSL2311091000
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 130 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,8 +29,8 @@ AC$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$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
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PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
41.0179 0.3 333
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091001.txt
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ACCESSION: MSBNK-BAFG-CSL2311091001
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 20 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +29,7 @@ AC$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 pycsl 0.1.0.dev1 and CSL 24.4
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PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091002.txt
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ACCESSION: MSBNK-BAFG-CSL2311091002
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 120 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +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$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 24.4
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PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091003.txt
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ACCESSION: MSBNK-BAFG-CSL2311091003
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 50 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +29,7 @@ AC$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 pycsl 0.1.0.dev1 and CSL 24.4
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PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091004.txt
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ACCESSION: MSBNK-BAFG-CSL2311091004
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 20 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +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$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 24.4
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PK$NUM_PEAK: 3
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091005.txt
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ACCESSION: MSBNK-BAFG-CSL2311091005
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 30 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +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$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 24.4
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PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091006.txt
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ACCESSION: MSBNK-BAFG-CSL2311091006
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 60 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +29,7 @@ AC$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 pycsl 0.1.0.dev1 and CSL 24.4
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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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091007.txt
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ACCESSION: MSBNK-BAFG-CSL2311091007
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 40 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +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$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 24.4
MS$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$PEAK: m/z int. rel.int.
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091008.txt
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ACCESSION: MSBNK-BAFG-CSL2311091008
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 40 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +29,7 @@ AC$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 pycsl 0.1.0.dev1 and CSL 24.4
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PK$SPLASH: splash10-00fr-6940000000-870be6525bc5221e051a
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091009.txt
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ACCESSION: MSBNK-BAFG-CSL2311091009
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 10 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +29,7 @@ AC$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 pycsl 0.1.0.dev1 and CSL 24.4
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PK$NUM_PEAK: 2
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL231109101.txt
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ACCESSION: MSBNK-BAFG-CSL231109101
RECORD_TITLE: Benzyl-dimethyl-octylammonium; LC-ESI-QTOF; MS2; 10 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +29,7 @@ AC$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 pycsl 0.1.0.dev1 and CSL 24.4
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-0002-0090000000-40bfd237cb8969ca342d
PK$NUM_PEAK: 1
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091010.txt
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ACCESSION: MSBNK-BAFG-CSL2311091010
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 20 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +29,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 10.001 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 439.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 24.4
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PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091011.txt
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ACCESSION: MSBNK-BAFG-CSL2311091011
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 130 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +29,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 10.001 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 439.1524
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091012.txt
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ACCESSION: MSBNK-BAFG-CSL2311091012
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 150 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +29,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 10.001 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 439.1524
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091013.txt
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ACCESSION: MSBNK-BAFG-CSL2311091013
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 110 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +29,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 10.001 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 439.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091014.txt
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ACCESSION: MSBNK-BAFG-CSL2311091014
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 50 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +29,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 10.001 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 439.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
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PK$PEAK: m/z int. rel.int.
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091015.txt
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ACCESSION: MSBNK-BAFG-CSL2311091015
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 10 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
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AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 439.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 24.4
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-000i-0000900000-5e57394fe50401634aa8
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091016.txt
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ACCESSION: MSBNK-BAFG-CSL2311091016
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 80 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +29,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 10.001 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 439.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 24.4
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-001i-0910000000-1cd999620e476e936415
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091017.txt
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ACCESSION: MSBNK-BAFG-CSL2311091017
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 90 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +29,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 10.001 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 439.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 24.4
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-001i-0900000000-97e431f74ef2e3828f04
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
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4 changes: 2 additions & 2 deletions BAFG/MSBNK-BAFG-CSL2311091018.txt
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ACCESSION: MSBNK-BAFG-CSL2311091018
RECORD_TITLE: Candesartan; LC-ESI-QTOF; MS2; 40 V
DATE: 2025.01.13
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
Expand Down Expand Up @@ -29,7 +29,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 10.001 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 439.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 24.4
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
PK$SPLASH: splash10-0a59-0429000000-b16e4e1a6398d3317375
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
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