ACCESSION: MSBNK-UoB-XB000405
RECORD_TITLE: lansoprazole_BTP_M6; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2023.04.25
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 10441

CH$NAME: lansoprazole_BTP_M6
CH$NAME: Lansoprazole Sulfone
CH$NAME: 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfonyl]-1H-benzimidazole
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₁₆H₁₄F₃N₃O₃S
CH$EXACT_MASS: 385.0708
CH$SMILES: CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
CH$IUPAC: InChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
CH$LINK: CAS 131926-99-3
CH$LINK: PUBCHEM CID:10385385
CH$LINK: INCHIKEY TVMJMCGRSSSSDJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8560827

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 0.008 min

MS$FOCUSED_ION: BASE_PEAK 386.078
MS$FOCUSED_ION: PRECURSOR_M/Z 386.0781
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$SPLASH: splash10-0f79-0890000000-9dfb4ef035ef34eaaf5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0651 C7H8N+ 1 106.0651 -0.37
  135.0553 C7H7N2O+ 1 135.0553 -0.01
  136.0757 C8H10NO+ 2 136.0757 -0.24
  205.0707 C9H10F3NO+ 4 205.0709 -0.95
  222.0737 C9H11F3NO2+ 2 222.0736 0.21
  252.0301 C9H9F3NO2S+ 2 252.0301 0.25
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  106.0651 23602.3 257
  135.0553 91704.8 999
  136.0757 22801 248
  205.0707 29172.1 317
  222.0737 22811.9 248
  252.0301 86968.3 947
//