ACCESSION: MSBNK-BAFG-CSL2311109074
RECORD_TITLE: Omeprazole; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0adi-3900000000-2a7e527e54baa6fad13e
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  42.0486 1.3 18
  53.0475 2.6 36
  65.0448 8.4 119
  66.0527 3 42
  67.047 0.9 12
  67.0599 5 70
  77.0435 32.5 460
  78.0374 4.6 65
  79.0585 27.4 388
  80.0542 6 85
  81.0715 4.4 62
  81.9905 1.2 17
  91.057 7.7 109
  92.0521 16.2 229
  93.061 16.7 236
  94.0667 5.3 75
  103.0571 1.6 22
  104.0499 3.4 48
  105.0552 4 56
  106.0657 46.6 660
  107.0741 15.7 222
  108.0817 70.5 999
  108.9983 5.4 76
  110.0069 1.8 25
  117.0557 1.1 15
  118.0652 2.4 34
  119.0731 1.4 19
  120.0814 53.3 755
  121.0892 23.3 330
  122.0972 38.5 545
  123.0135 1.3 18
  134.0034 1 14
  134.0482 6.2 87
  134.0987 1 14
  136.0209 7 99
  136.0763 36.5 517
  136.9933 1.2 17
  137.0286 1.9 26
  138.0359 0.8 11
  149.0703 0.8 11
  150.0376 0.9 12
  150.0919 11.6 164
  152.0159 1.7 24
  164.0171 3.7 52
  165.0254 7.8 110
  166.0321 4.8 68
  180.0499 2.8 39
//