ACCESSION: MSBNK-BAFG-CSL2311109071
RECORD_TITLE: Omeprazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0adi-5900000000-227a7b909ddf170541e0
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  42.0449 1.5 32
  52.037 0.5 10
  53.0468 2.8 60
  65.0451 11.8 254
  66.0531 3.9 84
  67.047 2 43
  67.0594 5.7 122
  68.0575 0.9 19
  68.9837 0.9 19
  77.0435 36.1 778
  78.0383 4.8 103
  79.0583 26.3 567
  80.0539 7.2 155
  81.0738 3.4 73
  81.9897 1.6 34
  82.9888 0.7 15
  82.9998 0.5 10
  91.0561 10 215
  92.0525 17.2 371
  93.061 17.6 379
  94.0677 5 107
  103.0558 1.7 36
  104.0504 3.5 75
  105.0531 4.9 105
  106.0662 40 863
  107.074 14.7 317
  108.0821 46.3 999
  108.999 4.4 94
  110.0075 2.3 49
  111.0262 0.6 12
  117.0558 1.1 23
  118.0643 2.7 58
  119.0734 1.2 25
  120.0817 45.9 990
  121.0884 14.1 304
  122.0089 0.8 17
  122.0974 28.8 621
  123.0139 1.4 30
  134.0076 0.5 10
  134.0508 2.7 58
  134.0948 0.9 19
  135.059 0.6 12
  136.0217 17.2 371
  136.0766 15.2 327
  136.9936 0.8 17
  137.0299 1.4 30
  138.0397 0.7 15
  150.0355 0.6 12
  150.0911 6.1 131
  152.0178 0.9 19
  164.0174 1.8 38
  165.0245 4.5 97
  166.0319 1.8 38
  168.0696 0.7 15
  180.051 0.8 17
//