MassBank Record: KW109204



 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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