ACCESSION: MSBNK-KWR-KW109201
RECORD_TITLE: 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV IT-MS
AC$MASS_SPECTROMETRY: RESOLUTION nominal
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$SPLASH: splash10-014i-0900000000-f646d1b7067ddb0a5918
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  166.9993 C5FN4O2+ 1 167 -4.27
  199.0018 C7H3F2N3S+ 1 199.001 3.74
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  166.9993 80450 999
  199.0018 1992.4 24
//