ACCESSION: MSBNK-BAFG-CSL2311109082
RECORD_TITLE: Omeprazole; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0adi-7900000000-b1e81943e039cd9c0459
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  42.0468 1.2 27
  52.0329 0.7 15
  53.0476 3.1 70
  54.0405 0.7 15
  65.0455 14.2 320
  66.0513 4 90
  67.0581 6.9 155
  68.0548 0.8 18
  68.9828 0.5 11
  77.0434 44.2 999
  78.0378 7.7 174
  79.0582 26.7 603
  80.0539 7.3 164
  81.0727 2.4 54
  81.9901 1.1 24
  82.986 0.6 13
  82.997 0.7 15
  89.0397 0.7 15
  91.0566 11.2 253
  92.0523 16.4 370
  93.0609 15.4 348
  94.067 5.5 124
  96.0025 0.7 15
  103.0544 1.6 36
  104.051 4.5 101
  105.0445 1.6 36
  105.0567 2.9 65
  106.0661 39.2 885
  107.0739 16.9 381
  108.0819 35.4 800
  109.0018 2.6 58
  110.0061 1.7 38
  117.0584 1.5 33
  118.0664 3.6 81
  119.0734 1.4 31
  120.0817 39.6 895
  121.0893 9.1 205
  122.0091 0.5 11
  122.0973 17.3 391
  123.0158 1.3 29
  134.0086 0.7 15
  134.0498 2 45
  136.0216 13.3 300
  136.0769 7.3 164
  136.9978 0.9 20
  137.0281 0.6 13
  150.0382 0.6 13
  150.0913 3.1 70
  164.0153 1.7 38
  165.0253 1.7 38
  166.0358 0.9 20
//