ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002898
RECORD_TITLE: 1,4-CYCLOHEXANEDIONE; 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$NAME: 1,4-CYCLOHEXANEDIONE
CH$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$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-056r-9100000000-3a398458f3520cf75539
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  14 2.76 28
  15 2.23 22
  26 12.4 124
  27 31.45 315
  28 99.99 999
  29 18.92 189
  39 5.86 59
  41 4.52 45
  42 20.52 205
  43 3.55 36
  53 2.97 30
  54 3.03 30
  55 32.86 329
  56 56.2 562
  57 19.32 193
  69 2.03 20
  70 3.5 35
  83 4.81 48
  84 2.41 24
  112 64.88 649
  113 4.55 46
//
