ACCESSION: MSBNK-BAFG-CSL2311109073
RECORD_TITLE: Omeprazole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-05g0-1900000000-1d61e617170ec5875f26
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  65.0444 5.2 35
  66.053 2 13
  67.0606 4.6 31
  77.043 21.1 144
  78.0379 1.6 10
  79.058 21.3 145
  80.0533 3.8 25
  81.0722 2.3 15
  91.0569 6.9 47
  92.0527 10.3 70
  93.0657 13.4 91
  94.0681 4.7 32
  104.0501 2 13
  105.0548 2.1 14
  106.0653 46.9 320
  107.0738 12.3 84
  108.0818 103.3 706
  108.9982 4.7 32
  110.0104 1.6 10
  118.0656 1.8 12
  120.0812 64.1 438
  121.089 58.2 397
  122.0965 61.4 419
  134.0475 16.9 115
  134.098 1.5 10
  135.0691 2.6 17
  136.022 16.6 113
  136.0758 146.1 999
  136.9932 3.7 25
  137.0294 5.3 36
  138.0357 2.2 15
  149.0703 5.9 40
  150.091 43 294
  151.0985 5.5 37
  152.0174 10.4 71
  164.0168 6 41
  165.0239 33.7 230
  166.0319 19.9 136
  180.048 21.2 144
  181.0556 3.4 23
//