ACCESSION: MSBNK-EPA-ENTACT_AGILENT000291
RECORD_TITLE: GSK232420A; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-08g0-3950000000-545a6eee3cef3d17d6ed
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  40.019273 2.622923 26
  41.003288 9.94594 99
  41.014522 7.584549 75
  41.998537 80.170238 800
  42.022347 1.538398 15
  42.034923 1.007291 10
  46.009851 1.043059 10
  50.003623 3.184953 31
  65.014522 21.284726 212
  65.998537 25.494496 254
  68.995758 3.747091 37
  71.0051 1.599919 15
  87.000014 1.780175 17
  93.009436 14.145931 141
  100.006697 1.168414 11
  113.015664 98.042183 979
  113.053193 1.602165 16
  122.003464 2.105814 21
  130.009851 3.008161 30
  138.016079 1.598598 15
  142.009851 1.566947 15
  145.02075 1.83591 18
  149.014363 7.317018 73
  150.016079 14.435255 144
  151.030013 3.646114 36
  156.012925 5.898569 58
  158.022307 1.369085 13
  162.016079 3.645929 36
  167.024927 1.407271 14
  168.006657 2.46541 24
  168.990673 1.264613 12
  169.020591 43.67358 436
  170.022307 57.801443 577
  174.016079 1.834002 18
  175.011328 20.316098 202
  176.019153 23.426989 234
  182.022307 2.532006 25
  184.037957 1.336493 13
  185.008254 1.764653 17
  185.033206 44.112726 440
  189.001867 1.463151 14
  189.026978 27.459141 274
  190.010994 6.45708 64
  191.006243 1.823371 18
  194.022307 8.318542 83
  194.034684 6.437825 64
  195.017556 48.720705 486
  196.025381 10.475778 104
  197.015664 8.106653 80
  201.026978 1.951849 19
  203.995224 1.10368 11
  204.012766 1.470263 14
  208.025381 4.087479 40
  209.033206 99.999999 999
  210.017222 42.995368 429
  211.012471 2.369556 23
  214.042055 1.747066 17
  217.021893 18.862677 188
  221.02063 1.041963 10
  224.020296 5.218782 52
  234.023331 2.406786 24
  236.044105 16.331919 163
  237.028121 51.657562 516
  244.03169 3.413344 34
  264.001532 1.295099 12
  264.037918 32.229032 321
  269.015506 1.189621 11
  282.029598 2.951382 29
//