ACCESSION: MSBNK-KWR-KW105701
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=nominal; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV IT-MS
AC$MASS_SPECTROMETRY: RESOLUTION nominal
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$SPLASH: splash10-03di-0890000000-3ce5356ceb46394691a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0658 C4H10FO2+ 1 109.0659 -0.99
  126.0464 C10H6+ 2 126.0464 0
  128.0576 FH7N5O2+ 2 128.0578 -1.54
  143.9995 C12+ 2 143.9995 0.21
  145.0464 C7H7F2O+ 1 145.0459 3.24
  151.066 C3H7F2N5+ 2 151.0664 -2.81
  182.0345 C10H4N3O+ 1 182.0349 -2.38
  225.0532 C12H7N3O2+ 1 225.0533 -0.52
  262.08 C10H10N6O3+ 1 262.0809 -3.56
  286.028 C8H7FN6O3S+ 3 286.0279 0.44
  307.0292 C7H7F2N7O3S+ 3 307.0294 -0.52
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  109.0658 3626 5
  126.0464 801.9 1
  128.0576 215495.6 307
  143.9995 241041.6 343
  145.0464 33512.9 47
  151.066 10000.9 14
  182.0345 170944.5 243
  225.0532 4362.9 6
  262.08 701209.8 999
  286.028 4625.3 6
  307.0292 1651.5 2
//