ACCESSION: MSBNK-KWR-KW109203
RECORD_TITLE: 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1092

CH$NAME: 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₆F₂N₂OS
CH$EXACT_MASS: 216.0169
CH$SMILES: C1(N2)=C(N=C2S)C=C(C=C1)OC(F)F
CH$IUPAC: InChI=1S/C8H6F2N2OS/c9-7(10)13-4-1-2-5-6(3-4)12-8(14)11-5/h1-3,7H,(H2,11,12,14)
CH$LINK: CAS 97963-62-7
CH$LINK: PUBCHEM CID:5064774
CH$LINK: INCHIKEY HJMVPNAZPFZXCP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4241732
CH$LINK: COMPTOX DTXSID80243352

AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.894 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 217.0235
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0242
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-00kb-0900000000-f44733e08ca6641d1930
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.9762 CHF2S+ 1 82.9762 0.88
  140.9929 C2H3F2N2OS+ 1 140.9929 0.49
  149.0164 C7H5N2S+ 1 149.0168 -2.33
  150.0244 C7H6N2S+ 1 150.0246 -1.78
  156.9941 C4H3N3O2S+ 1 156.994 0.29
  159.0488 C7H7F2NO+ 1 159.049 -1.7
  163.9604 C4F2NO2S+ 1 163.9612 -4.96
  167.027 C7H7N2OS+ 1 167.0274 -2.38
  177.0116 C8H5N2OS+ 1 177.0117 -0.47
  184.0438 C8H6F2N2O+ 1 184.0443 -2.6
  185.0516 C8H7F2N2O+ 1 185.0521 -2.9
  197.0174 C8H6FN2OS+ 1 197.0179 -2.76
  217.0233 C8H7F2N2OS+ 1 217.0242 -3.85
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  82.9762 20615.6 41
  140.9929 17508.6 35
  149.0164 410219.8 831
  150.0244 164053.2 332
  156.9941 18525.2 37
  159.0488 213598.7 432
  163.9604 21815.3 44
  167.027 427595.4 866
  177.0116 26106.1 52
  184.0438 232004.4 470
  185.0516 74171.1 150
  197.0174 492920.1 999
  217.0233 113609.1 230
//