ACCESSION: MSBNK-EPA-ENTACT_AGILENT000289
RECORD_TITLE: GSK232420A; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: GSK232420A
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₉F₆N₃O
CH$EXACT_MASS: 325.0649811316
CH$SMILES: NC(=O)CN(CC(F)(F)F)C1=CC(=C(C=C1)C#N)C(F)(F)F
CH$IUPAC: InChI=1S/C12H9F6N3O/c13-11(14,15)6-21(5-10(20)22)8-2-1-7(4-19)9(3-8)12(16,17)18/h1-3H,5-6H2,(H2,20,22)
CH$LINK: CAS 864283-48-7
CH$LINK: INCHIKEY ZDYGKWOTFUOWOA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11472813

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 324.0577046799
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-03e9-0290000000-5f5a9202e7f44ddaca7d
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  41.014522 3.711193 37
  41.998537 9.595365 95
  87.000014 1.038478 10
  93.009436 1.176856 11
  113.014522 35.364036 353
  170.022307 4.262268 42
  185.033206 3.800301 37
  195.017556 4.7254 47
  196.026524 1.428155 14
  199.031156 1.234389 12
  209.033206 13.76118 137
  210.017222 1.402254 14
  214.040912 1.255888 12
  224.020296 1.527546 15
  236.044105 5.668101 56
  237.028121 23.55241 235
  244.03149 3.184759 31
  257.034349 1.459301 14
  264.037918 69.874296 698
  284.045248 100 999
  285.046806 1.189939 11
//