ACCESSION: MSBNK-UoB-XB000903
RECORD_TITLE: omeprazole_BTP_M4; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2023.05.03
AUTHORS: Tara J. Bowen, University of Birmingham
LICENSE: CC BY
PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review)
COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b)
COMMENT: INTERNAL_ID 10248

CH$NAME: omeprazole_BTP_M4
CH$NAME: Omeprazole Sulfone N-Oxide
CH$NAME: 6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₁₇H₁₉N₃O₅S
CH$EXACT_MASS: 377.1045
CH$SMILES: CC1=C[N+](=C(C(=C1OC)C)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC)[O-]
CH$IUPAC: InChI=1S/C17H19N3O5S/c1-10-8-20(21)15(11(2)16(10)25-4)9-26(22,23)17-18-13-6-5-12(24-3)7-14(13)19-17/h5-8H,9H2,1-4H3,(H,18,19)
CH$LINK: CAS 158812-85-2
CH$LINK: PUBCHEM CID:21256701
CH$LINK: INCHIKEY ZBGMHRIYIGAEGJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13633921

AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.010 min

MS$FOCUSED_ION: BASE_PEAK 378.1118
MS$FOCUSED_ION: PRECURSOR_M/Z 378.1118
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 3.4.0

PK$SPLASH: splash10-00kb-1910000000-25cb1992285af16add4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0596 C4H9O2+ 1 89.0597 -0.83
  94.065 C6H8N+ 1 94.0651 -1.15
  106.0523 C6H6N2+ 1 106.0525 -2.07
  149.0709 C8H9N2O+ 2 149.0709 -0.28
  166.0862 C9H12NO2+ 3 166.0863 -0.49
  195.1226 C8H19O5+ 1 195.1227 -0.56
  230.0481 C9H12NO4S+ 2 230.0482 -0.28
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  89.0596 12169.8 162
  94.065 14400.4 191
  106.0523 10637.5 141
  149.0709 74981.7 999
  166.0862 45873 611
  195.1226 13805.1 183
  230.0481 21999.2 293
//