ACCESSION: MSBNK-Athens_Univ-AU111303
RECORD_TITLE: Omeprazole; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 376.1471
MS$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$SPLASH: splash10-0uds-0900000000-f579fb74ac97c56dd3eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0798 H14N3O2S+ 6 120.0801 -2.81
  121.0884 C8H11N+ 6 121.0886 -1.85
  122.0957 H16N3O2S+ 6 122.0958 -0.56
  134.048 C7H6N2O+ 2 134.0475 4.18
  136.0751 H14N3O3S+ 4 136.075 0.18
  137.0787 C7[13]CH10NO+ 1 137.0796 -6.55
  149.0703 C8H9N2O+ 2 149.0709 -4.15
  150.0915 C9H12NO+ 4 150.0913 1.11
  151.0986 CH17N3O3S+ 4 151.0985 0.54
  152.1029 C8[13]CH13NO+ 1 152.1031 -1.14
  165.0235 C8H7NOS+ 4 165.0243 -4.54
  168.1016 C9H14NO2+ 3 168.1019 -1.82
  179.0267 C8H7N2OS+ 3 179.0274 -3.75
  180.0474 C9H10NOS+ 5 180.0478 -1.73
  198.058 C9H12NO2S+ 2 198.0583 -1.56
  199.0615 C8[13]CH12NO2S+ 1 199.0622 -3.43
  200.0586 C11H8N2O2+ 5 200.058 2.89
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  120.0798 316 22
  121.0884 1416 100
  122.0957 728 51
  134.048 372 26
  136.0751 14144 999
  137.0787 924 65
  149.0703 2288 161
  150.0915 3184 224
  151.0986 13152 928
  152.1029 1104 77
  165.0235 544 38
  168.1016 2104 148
  179.0267 1696 119
  180.0474 8072 570
  198.058 12212 862
  199.0615 892 63
  200.0586 340 24
//