ACCESSION: MSBNK-KWR-KW109202
RECORD_TITLE: 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-014i-0980000000-dd7468796fc5995a51ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0164 C7H5N2S+ 1 149.0168 -2.33
  150.0241 C7H6N2S+ 1 150.0246 -3.21
  159.0486 C7H7F2NO+ 1 159.049 -2.37
  167.0271 C7H7N2OS+ 1 167.0274 -1.47
  177.011 C8H5N2OS+ 1 177.0117 -3.74
  184.0438 C8H6F2N2O+ 1 184.0443 -2.6
  185.0514 C8H7F2N2O+ 1 185.0521 -3.89
  197.0173 C8H6FN2OS+ 1 197.0179 -3.22
  217.0236 C8H7F2N2OS+ 1 217.0242 -2.73
  218.0272 C6H7FN4O2S+ 1 218.0268 1.53
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  149.0164 362089 207
  150.0241 173083 99
  159.0486 189003.8 108
  167.0271 421454.6 241
  177.011 39388.1 22
  184.0438 215286 123
  185.0514 90299.8 51
  197.0173 486329.4 278
  217.0236 1745471.6 999
  218.0272 57013.6 32
//