MassBank Record: KW105702



 2`,6`-difluoro-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfoanilide; 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: KW105702
RECORD_TITLE: 2`,6`-difluoro-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfoanilide; 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 1057

CH$NAME: 2`,6`-difluoro-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfoanilide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H9F2N5O2S CH$EXACT_MASS: 325.0445 CH$SMILES: N1(C=C2)N=C(N=C1N=C2C)S(=O)(NC(=C(F)C=C1)C(F)=C1)=O CH$IUPAC: InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3 CH$LINK: CAS 98967-40-9 CH$LINK: CHEBI 82011 CH$LINK: KEGG C18852 CH$LINK: PUBCHEM CID:91759 CH$LINK: INCHIKEY RXCPQSJAVKGONC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 82857 CH$LINK: COMPTOX DTXSID4032615
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.526 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 326.0512 MS$FOCUSED_ION: PRECURSOR_M/Z 326.0518 MS$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: splash10-01r6-0950000000-bf9ab375ffb0ba215088 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 108.0245 C6H3FN+ 3 108.0244 0.59 128.0304 C6H4F2N+ 2 128.0306 -1.49 129.0383 C6H5F2N+ 2 129.0385 -1.34 134.0589 C6H6N4+ 1 134.0587 1.5 135.0658 CH6FN7+ 1 135.0663 -4.13 144.0254 C6H4F2NO+ 1 144.0255 -1.19 145.0333 C6H5F2NO+ 1 145.0334 -0.53 182.0254 C6H6N4OS+ 1 182.0257 -1.69 183.0329 C6H7N4OS+ 1 183.0335 -3.25 191.9921 C6H4F2NO2S+ 3 191.9925 -2.43 197.0121 C6H5N4O2S+ 1 197.0128 -3.41 203.0771 C4H9N7O3+ 1 203.0761 4.6 242.0832 C12H9FN5+ 1 242.0836 -1.96 258.0758 C12H10N4O3+ 1 258.0747 4.24 262.0891 C12H10F2N5+ 1 262.0899 -2.93 286.0424 C12H7FN6S+ 1 286.0431 -2.54 306.0441 C12H9FN5O2S+ 1 306.0456 -4.84 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 108.0245 76229.2 11 128.0304 1694928.2 261 129.0383 3547535.8 546 134.0589 71620.7 11 135.0658 120798.4 18 144.0254 1739050.6 268 145.0333 194943.6 30 182.0254 1328853.4 204 183.0329 210845.9 32 191.9921 4631726.5 714 197.0121 368730.9 56 203.0771 46618.3 7 242.0832 1451667 223 258.0758 110114.2 16 262.0891 6480307.5 999 286.0424 69163.7 10 306.0441 258986.3 39 //

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