MassBank Record: KW109203



 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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