ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 4433
CH$LINK: COMPTOX DTXSID6021080

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//