ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006777
RECORD_TITLE: 1,1,1-TRIFLUORO-4-PHENYL-2,4-BUTANEDIONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: 1,1,1-TRIFLUORO-4-PHENYL-2,4-BUTANEDIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₇F₃O₂
CH$EXACT_MASS: 216.03981
CH$SMILES: O=C(CC(=O)C(F)(F)F)c(c1)cccc1
CH$IUPAC: InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2
CH$LINK: INCHIKEY VVXLFFIFNVKFBD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2049268

AC$INSTRUMENT: HITACHI RMU-7M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-014i-9510000000-4c1c830b0eb184475d49
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  27 2.21 22
  39 6.19 62
  41 2.14 21
  43 2.2 22
  50 10.62 106
  51 27.65 277
  52 3.1 31
  59 1.47 15
  62 2.06 21
  63 4.5 45
  65 6.71 67
  69 99.99 999
  70 3.1 31
  73.5 3.32 33
  74 4.35 44
  75 3.83 38
  76 3.69 37
  77 54.42 544
  78 7.08 71
  79 1.47 15
  89 3.32 33
  90 2.36 24
  91 6.12 61
  103 3.24 32
  105 56.19 562
  119 1.47 15
  120 3.61 36
  121 2.14 21
  139 2.14 21
  147 75.15 752
  148 7.37 74
  149 1.55 16
  215 5.09 51
  216 40.78 408
  217 11.06 111
//