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
//