ACCESSION: MSBNK-Eawag-EQ313759
RECORD_TITLE: Lansoprazole; LC-ESI-QFT; MS2; CE: 180; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 368.068
MS$FOCUSED_ION: PRECURSOR_M/Z 368.0686
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$SPLASH: splash10-03xr-9300000000-6a804721218ef90d3f61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.65
  56.9804 C2HS- 1 56.9804 -1.66
  57.9756 CNS- 1 57.9757 -1.1
  61.9706 NOS- 1 61.9706 0.03
  64.0193 C4H2N- 1 64.0193 -0.04
  74.0037 C5N- 1 74.0036 1.45
  88.0192 C6H2N- 1 88.0193 -0.26
  90.0349 C6H4N- 1 90.0349 -0.36
  115.0301 C7H3N2- 1 115.0302 -0.28
  132.0329 C7H4N2O- 1 132.0329 -0.24
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  50.0036 87458.6 121
  56.9804 29946.3 41
  57.9756 246275.6 343
  61.9706 676943.9 943
  64.0193 657586.2 916
  74.0037 186944.7 260
  88.0192 170000.3 237
  90.0349 21698.1 30
  115.0301 716518.5 999
  132.0329 15833.2 22
//