ACCESSION: MSBNK-KWR-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
//