MassBank Record: MSBNK-BAFG-CSL2311109080
ACCESSION: MSBNK-BAFG-CSL2311109080
RECORD_TITLE: Omeprazole; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 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$NAME: Omeprazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C17H19N3O3S
CH$EXACT_MASS: 345.1147
CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C
CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
CH$LINK: CAS
73590-58-6
CH$LINK: INCHIKEY
SUBDBMMJDZJVOS-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.462 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 346.122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0uej-0900000000-90eae3f6498ce29c8bb0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
77.0424 1.7 10
79.0597 2 12
93.0742 2.1 13
106.0654 5.5 34
108.0816 15.3 96
120.0817 14.7 92
121.0892 35.3 222
122.0969 17.3 108
134.0477 6.6 41
136.0235 2.7 16
136.0761 158.7 999
149.0716 38.8 244
150.0918 63.2 397
151.0994 107.6 677
152.017 14.9 93
165.024 18 113
166.0323 6.7 42
166.0865 3.2 20
168.1021 21.7 136
179.0273 19.6 123
180.0479 122.3 769
181.0551 30.2 190
198.0586 85.3 536
328.1099 2 12
//