ACCESSION: MSBNK-KWR-KW109204
RECORD_TITLE: 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole; LC-ESI-ITFT; MS2; CE: 65 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS
AC$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$SPLASH: splash10-0002-0900000000-ad19cb61523b1e4fa924
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0433 H4N4+ 1 60.043 4.34
  66.0088 C2N3+ 1 66.0087 1.75
  105.0222 C3H4FNO2+ 1 105.0221 1
  149.0164 C7H5N2S+ 1 149.0168 -2.84
  150.0242 C7H6N2S+ 1 150.0246 -2.5
  156.9944 C4H3N3O2S+ 1 156.994 2.24
  159.0486 C7H7F2NO+ 1 159.049 -2.37
  167.0269 C7H7N2OS+ 1 167.0274 -2.93
  177.011 C8H5N2OS+ 1 177.0117 -4
  177.0224 C7H5N4S+ 2 177.0229 -2.9
  184.0437 C8H6F2N2O+ 1 184.0443 -3.09
  185.0515 C8H7F2N2O+ 1 185.0521 -3.31
  197.0173 C8H6FN2OS+ 1 197.0179 -3.3
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  60.0433 6920.1 14
  66.0088 8010.8 16
  105.0222 7249.8 15
  149.0164 343992.8 727
  150.0242 151451.8 320
  156.9944 7341 15
  159.0486 164902.5 348
  167.0269 332354.2 702
  177.011 40941.5 86
  177.0224 15977.6 33
  184.0437 188175.9 397
  185.0515 60065.3 127
  197.0173 472423.9 999
//