ACCESSION: MSBNK-Athens_Univ-AU111302
RECORD_TITLE: Omeprazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1113

CH$NAME: Omeprazole
CH$NAME: 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₉N₃O₃S
CH$EXACT_MASS: 345.1147125
CH$SMILES: Cc1cnc(c(c1OC)C)CS(=O)c2[nH]c3ccc(cc3n2)OC
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$LINK: CHEBI 7772
CH$LINK: KEGG D00455
CH$LINK: PUBCHEM CID:4594
CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4433
CH$LINK: COMPTOX DTXSID6021080

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 376.1384
MS$FOCUSED_ION: PRECURSOR_M/Z 346.122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2

PK$SPLASH: splash10-0f6t-0900000000-db101d248a4e861d4c3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0711 C3H10N3O3+ 4 136.0717 -4.52
  150.0858 C4H12N3O3+ 4 150.0873 -9.82
  151.094 C4H13N3O3+ 4 151.0951 -7.41
  166.0811 C10H14S+ 4 166.0811 0.08
  168.0963 C10H16S+ 4 168.0967 -2.33
  169.0998 C5H17N2O2S+ 4 169.1005 -4.4
  179.0223 C11H3N2O+ 3 179.024 -9.28
  180.0418 C7H6N3O3+ 5 180.0404 8.14
  181.0505 C4H11N3O3S+ 4 181.0516 -5.74
  198.052 C13H10S+ 5 198.0498 11.39
  199.0553 C12[13]CH10S+ 1 199.0537 8.35
  200.0483 C13H10[34]S+ 1 200.0461 11
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  136.0711 3204 114
  150.0858 868 30
  151.094 14788 526
  166.0811 496 17
  168.0963 5184 184
  169.0998 396 14
  179.0223 1724 61
  180.0418 2288 81
  181.0505 448 15
  198.052 28040 999
  199.0553 1812 64
  200.0483 780 27
//