MassBank Record: MSBNK-BAFG-CSL2311109075
ACCESSION: MSBNK-BAFG-CSL2311109075
RECORD_TITLE: Omeprazole; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-004i-9400000000-71603b8299dbb707a611
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
42.0476 1.1 31
52.0365 2.4 68
65.0454 10.5 301
66.0393 0.4 11
66.0525 2.6 74
67.0462 2.2 63
67.056 1.8 51
68.0562 0.9 25
68.986 1.3 37
77.0431 34.8 999
78.038 7.1 203
79.0578 13.4 384
80.0541 5.8 166
81.0744 0.6 17
81.9914 0.7 20
82.9872 1.1 31
89.0439 0.9 25
91.0552 5.8 166
92.0525 9.2 264
93.0586 8.1 232
94.066 2.2 63
103.0532 0.4 11
104.0513 3.1 88
105.059 2.4 68
106.066 15.4 442
107.0738 3.9 111
108.0818 5.9 169
108.9981 0.5 14
109.0114 0.5 14
110.0059 0.7 20
117.0614 0.8 22
118.065 2 57
119.0745 0.8 22
120.0821 9.2 264
121.0881 1.4 40
122.0968 2 57
136.0214 2.6 74
//