MassBank Record: KW109202



 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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