ACCESSION: MSBNK-Eawag-EQ313701
RECORD_TITLE: Lansoprazole; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3137

CH$NAME: Lansoprazole
CH$NAME: 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₄F₃N₃O₂S
CH$EXACT_MASS: 369.07588
CH$SMILES: Cc1c(ccnc1CS(=O)c2[nH]c3ccccc3n2)OCC(F)(F)F
CH$IUPAC: InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
CH$LINK: CAS 103577-45-3
CH$LINK: CHEBI 6375
CH$LINK: PUBCHEM CID:3883
CH$LINK: INCHIKEY MJIHNNLFOKEZEW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3746
CH$LINK: COMPTOX DTXSID4023200

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 370.0829
MS$FOCUSED_ION: PRECURSOR_M/Z 370.0832
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 1.9.6

PK$SPLASH: splash10-0udi-0290000000-a108432755e4f5916f6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0603 C7H7N2+ 1 119.0604 -0.21
  151.0325 C7H7N2S+ 1 151.0324 0.1
  205.0709 C9H10F3NO+ 1 205.0709 0.05
  220.058 C9H9F3NO2+ 2 220.058 0
  222.0738 C9H11F3NO2+ 2 222.0736 0.95
  234.0191 C9H7F3NOS+ 2 234.0195 -1.65
  252.0299 C9H9F3NO2S+ 2 252.0301 -0.56
  352.0727 C16H13F3N3OS+ 1 352.0726 0.27
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  119.0603 142370544 272
  151.0325 863153.9 1
  205.0709 26290670 50
  220.058 23196872 44
  222.0738 2425816.5 4
  234.0191 2744409 5
  252.0299 522516096 999
  352.0727 3548214.2 6
//