MassBank Record: MSBNK-BAFG-CSL2311109083
ACCESSION: MSBNK-BAFG-CSL2311109083
RECORD_TITLE: Omeprazole; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-056u-9700000000-b32058b7ad83f5dfb848
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
42.0442 1.8 46
52.0375 0.4 10
53.0466 3.1 79
54.0429 0.6 15
65.0463 12.8 328
66.0538 2.9 74
67.0462 2.5 64
67.0594 3.1 79
68.983 1.1 28
69.9949 0.5 12
77.0432 38.9 999
78.038 6.2 159
79.0585 20.4 523
80.0525 6.2 159
81.075 1.2 30
81.9908 1 25
82.9867 1.4 35
89.043 0.5 12
91.0548 8.8 225
92.0524 14.1 362
93.0606 10.4 267
94.0679 3.2 82
104.0515 3.9 100
105.0563 4.3 110
106.0663 29.4 755
107.0741 9 231
108.0824 16.7 428
109.0026 2.4 61
110.008 1.1 28
117.0568 1 25
118.0669 2 51
119.0741 1 25
120.0813 23.9 613
121.0886 4.4 112
122.0969 7.6 195
123.015 0.7 17
136.0221 8.2 210
136.077 2.4 61
150.0361 0.5 12
150.0908 1 25
164.0179 0.7 17
165.0249 0.4 10
//