ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005540
RECORD_TITLE: 2,4,7-OCTANETRIONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: 2,4,7-OCTANETRIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H12O3
CH$EXACT_MASS: 156.07864
CH$SMILES: CC(=O)CCC(=O)CC(C)=O
CH$IUPAC: InChI=1S/C8H12O3/c1-6(9)3-4-8(11)5-7(2)10/h3-5H2,1-2H3
CH$LINK: INCHIKEY AIVJKJUUXMUBEG-UHFFFAOYSA-N
AC$INSTRUMENT: HITACHI RMU-6L
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: splash10-004i-9000000000-78cb463115d2a5f0fa75
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  27 3.8 38
  28 99.99 999
  29 2.7 27
  31 1.2 12
  32 18.3 183
  39 2.2 22
  40 1.8 18
  41 2.3 23
  42 2.3 23
  43 45.8 458
  44 1.3 13
  45 0.3 3
  51 0.3 3
  53 0.8 8
  55 2.7 27
  56 0.7 7
  57 1.2 12
  58 1 10
  67 1.3 13
  69 0.8 8
  71 3.7 37
  72 0.8 8
  85 13.3 133
  86 0.7 7
  95 1 10
  96 1 10
  97 0.3 3
  98 0.8 8
  99 7.3 73
  100 0.5 5
  113 7 70
  114 1.3 13
  123 1 10
  138 1 10
  139 0.3 3
  156 1.3 13
  157 0.3 3
//
