ACCESSION: MSBNK-BAFG-CSL2311109081
RECORD_TITLE: Omeprazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-05fr-2900000000-0fc51fbe3d4cdc07bc75
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  42.0463 1.8 21
  53.0468 1.7 19
  65.0449 7.5 88
  66.0533 2.4 28
  67.0594 6.3 74
  77.0431 25.5 299
  78.038 2.5 29
  79.0582 26 305
  80.0531 5.1 59
  81.0741 4.5 52
  81.9883 1.1 12
  91.0565 7.8 91
  92.0522 13.7 161
  93.0606 14.8 173
  94.0673 5.9 69
  103.056 1.6 18
  104.0502 3.6 42
  105.0561 3.4 39
  106.0657 45.8 538
  107.0738 15.7 184
  108.0821 85 999
  108.9982 5.6 65
  110.0066 2 23
  111.0268 0.9 10
  117.0569 1 11
  118.0643 2 23
  119.0747 1 11
  120.0817 59.3 696
  121.0894 40.2 472
  122.0973 48.2 566
  123.0152 1 11
  134.0482 10.1 118
  134.0971 1.5 17
  135.0688 1 11
  136.022 12.6 148
  136.076 70.9 833
  136.9943 2.5 29
  137.03 3.1 36
  138.0379 1.4 16
  149.0735 2.2 25
  150.039 0.9 10
  150.0917 23.7 278
  151.1009 0.9 10
  152.0171 5.5 64
  163.0476 1 11
  164.0155 5.5 64
  165.0244 17.4 204
  166.033 11 129
  180.0493 8.9 104
//