ACCESSION: MSBNK-Eawag-EQ313754
RECORD_TITLE: Lansoprazole; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-03di-0900000000-52d969183040eb21720c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 -0.58
  61.9706 NOS- 1 61.9706 -0.13
  106.0172 C5H2N2O- 1 106.0173 -0.48
  115.0301 C7H3N2- 1 115.0302 -0.36
  116.038 C7H4N2- 1 116.038 -0.14
  117.0458 C7H5N2- 1 117.0458 -0.36
  119.0251 C6H3N2O- 1 119.0251 0.28
  120.9991 C6H3NS- 1 120.9992 -0.65
  132.0328 C7H4N2O- 1 132.0329 -0.46
  135.0021 C6H3N2S- 1 135.0022 -0.76
  136.0098 C6H4N2S- 1 136.0101 -1.82
  148.0098 C7H4N2S- 1 148.0101 -1.67
  149.0179 C7H5N2S- 1 149.0179 -0.29
  162.9972 C7H3N2OS- 1 162.9972 0.14
  164.005 C7H4N2OS- 1 164.005 -0.08
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.9757 199607.4 2
  61.9706 216492.9 2
  106.0172 916015.6 11
  115.0301 541838.3 6
  116.038 6601474 83
  117.0458 131616.4 1
  119.0251 87363.7 1
  120.9991 944482.2 12
  132.0328 6628549 84
  135.0021 466429.9 5
  136.0098 322156.3 4
  148.0098 129316.3 1
  149.0179 630002.1 8
  162.9972 2037831.9 25
  164.005 78626608 999
//