ACCESSION: MSBNK-BAFG-CSL2311109069
RECORD_TITLE: Omeprazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-05g0-0900000000-f2a6dc1726e610a9c7ce
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  65.045 3.3 26
  67.06 2.5 19
  77.0436 10.3 81
  79.0574 12.2 96
  80.053 1.8 14
  81.0728 1.8 14
  91.0569 4.5 35
  92.0519 6.9 54
  93.0676 10.6 83
  94.0669 3 23
  104.0496 2.1 16
  106.0654 25.9 204
  107.0742 8 63
  108.0817 63.6 501
  108.9984 2.9 22
  118.0651 1.5 11
  120.0812 41.8 329
  121.0894 51.5 406
  122.0963 41.2 324
  134.048 16.3 128
  135.0675 2.5 19
  136.021 5.1 40
  136.076 126.7 999
  136.9927 2.9 22
  137.0292 5.9 46
  138.0347 2 15
  149.0703 11.1 87
  150.0917 48.5 382
  151.0993 14.4 113
  152.0159 15.2 119
  163.047 1.6 12
  164.0148 6 47
  165.0245 35.6 280
  166.032 22.5 177
  179.0268 4.1 32
  180.0477 38 299
  181.0558 9.4 74
//