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
//