MassBank Record: SM833401



 Omeprazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM833401
RECORD_TITLE: Omeprazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8334

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$EXACT_MASS: 345.11471 CH$SMILES: COC1=CC=C2N=C(NC2=C1)S(=O)CC1=NC=C(C)C(OC)=C1C 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$LINK: CHEMSPIDER 4433
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.222 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 346.1219 MS$FOCUSED_ION: PRECURSOR_M/Z 346.122 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0002-0900000000-f74adb7f41e2d390b602 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 108.081 C7H10N+ 2 108.0808 2.34 120.0809 C8H10N+ 2 120.0808 0.82 121.0888 C8H11N+ 2 121.0886 1.58 122.0964 C8H12N+ 1 122.0964 -0.24 136.0758 C8H10NO+ 1 136.0757 0.91 149.0711 C8H9N2O+ 1 149.0709 1.24 150.0916 C9H12NO+ 1 150.0913 1.45 151.0994 C9H13NO+ 1 151.0992 1.27 152.0167 C7H6NOS+ 1 152.0165 1.69 165.0246 C8H7NOS+ 1 165.0243 1.74 166.0864 C9H12NO2+ 1 166.0863 1.17 168.1022 C9H14NO2+ 1 168.1019 1.65 179.0275 C8H7N2OS+ 1 179.0274 1.04 180.048 C9H10NOS+ 1 180.0478 1.13 181.0557 C9H11NOS+ 1 181.0556 0.72 198.0586 C9H12NO2S+ 1 198.0583 1.25 208.0966 C11H14NO3+ 1 208.0968 -1.05 236.1349 C13H20N2S+ 1 236.1342 3.15 328.1126 C17H18N3O2S+ 1 328.1114 3.7 346.1228 C17H20N3O3S+ 1 346.122 2.26 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 108.081 122962.7 8 120.0809 304078.9 20 121.0888 704665.8 47 122.0964 231784.3 15 136.0758 7110834.5 483 149.0711 2611359.8 177 150.0916 1686770.5 114 151.0994 5190662 353 152.0167 131148.6 8 165.0246 249240.3 16 166.0864 288451.8 19 168.1022 2659921.5 180 179.0275 1019968.8 69 180.048 4445800.5 302 181.0557 789026.1 53 198.0586 14682249 999 208.0966 55873.8 3 236.1349 50708 3 328.1126 68675.2 4 346.1228 536316.9 36 //