ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008330
RECORD_TITLE: 1,4-CYCLOHEXANEDIONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: UBE SCIENTIFIC ANALYSIS LABORATORY
LICENSE: CC BY-NC-SA
CH$NAME: 1,4-CYCLOHEXANEDIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H8O2
CH$EXACT_MASS: 112.05243
CH$SMILES: O=C(C1)CCC(=O)C1
CH$IUPAC: InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2
CH$LINK: INCHIKEY DCZFGQYXRKMVFG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6060929
AC$INSTRUMENT: HITACHI M-60
AC$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$SPLASH: splash10-056r-9100000000-4f4f16f051df208a7363
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  14 2.76 28
  15 2.23 22
  25 0.46 5
  26 12.4 124
  27 31.45 315
  28 99.99 999
  29 18.92 189
  31 0.7 7
  37 0.87 9
  38 1.76 18
  39 5.86 59
  40 1.55 16
  41 4.52 45
  42 20.52 205
  43 3.55 36
  45 1.73 17
  50 1.16 12
  51 0.97 10
  52 0.36 4
  53 2.97 30
  54 3.03 30
  55 32.86 329
  56 56.2 562
  57 19.32 193
  58 0.86 9
  66 0.68 7
  67 1.22 12
  69 2.03 20
  70 3.5 35
  83 4.81 48
  84 2.41 24
  85 0.47 5
  94 0.48 5
  97 1.2 12
  111 1.17 12
  112 64.88 649
  113 4.55 46
  114 0.27 3
//
