MassBank Record: AU111305

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Omeprazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: 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 methanol:water 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 //