ACCESSION: MSBNK-Athens_Univ-AU111305
RECORD_TITLE: Omeprazole; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 376.1481
MS$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$SPLASH: splash10-000i-0900000000-363d6954875894f433ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0804 H14N3O2S+ 6 120.0801 2.59
  121.0878 H15N3O2S+ 6 121.0879 -1.27
  122.0957 H16N3O2S+ 6 122.0958 -0.28
  134.0465 C7H6N2O+ 2 134.0475 -6.99
  136.075 H14N3O3S+ 4 136.075 -0.09
  137.0784 C7[13]CH10NO+ 1 137.0796 -8.47
  149.0703 C8H9N2O+ 2 149.0709 -4.13
  150.0908 CH16N3O3S+ 4 150.0907 0.52
  151.0977 CH17N3O3S+ 4 151.0985 -5.23
  152.0162 C7H6NOS+ 4 152.0165 -1.51
  165.0242 C8H7NOS+ 4 165.0243 -0.38
  166.0301 C11H4NO+ 4 166.0287 8.26
  168.1011 C9H14NO2+ 3 168.1019 -4.98
  179.0274 C8H7N2OS+ 3 179.0274 0.44
  180.0473 C9H10NOS+ 5 180.0478 -2.4
  181.0539 C9H11NOS+ 5 181.0556 -9.16
  198.0579 C9H12NO2S+ 2 198.0583 -2.29
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  120.0804 1504 81
  121.0878 2668 144
  122.0957 1552 83
  134.0465 1124 60
  136.075 18496 999
  137.0784 968 52
  149.0703 1068 57
  150.0908 6052 326
  151.0977 1900 102
  152.0162 1280 69
  165.0242 1872 101
  166.0301 868 46
  168.1011 412 22
  179.0274 732 39
  180.0473 4688 253
  181.0539 2012 108
  198.0579 376 20
//