ACCESSION: MSBNK-BAFG-CSL2311109076
RECORD_TITLE: Omeprazole; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-056r-9500000000-4f9832c4b1ecbbbf1f82
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  42.0465 2.5 54
  52.0268 0.5 10
  52.0352 0.9 19
  53.046 4.5 97
  54.0459 0.5 10
  65.0456 14.4 312
  66.0527 4 86
  67.0527 6.4 138
  68.0574 0.6 13
  68.9862 1.1 23
  69.9897 0.5 10
  77.0436 46.1 999
  78.0385 10.3 223
  79.0583 20.3 439
  80.0534 8 173
  81.0717 1.6 34
  81.9934 0.8 17
  82.9872 1.7 36
  89.0418 0.9 19
  91.0411 1.1 23
  91.0565 8.8 190
  92.0534 14.4 312
  93.0603 11.5 249
  94.0673 3.4 73
  96.0028 0.5 10
  103.055 1.3 28
  104.0504 4.6 99
  105.0573 3.3 71
  106.0665 27.8 602
  107.0737 6.8 147
  108.082 11 238
  109.0019 0.5 10
  109.0096 0.7 15
  110.0058 1 21
  117.0597 1.2 26
  118.0653 2.4 52
  119.0723 0.9 19
  120.0818 17.4 377
  121.0905 3.4 73
  122.0966 6.8 147
  136.022 6 130
  136.0767 0.7 15
  164.02 0.5 10
//