ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006600
RECORD_TITLE: 1,2-CYCLOHEXANEDIONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 1,2-CYCLOHEXANEDIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₈O₂
CH$EXACT_MASS: 112.05243
CH$SMILES: O=C(C1)C(=O)CCC1
CH$IUPAC: InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2
CH$LINK: INCHIKEY OILAIQUEIWYQPH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6061101

AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-0btc-9100000000-3d5ad1ace9b6e2c89289
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  14 1.36 14
  15 5.77 58
  25 1.33 13
  26 13.99 140
  27 61.51 615
  28 19.68 197
  29 20.7 207
  30 1.34 13
  31 4.07 41
  32 1.25 13
  37 3.92 39
  38 8.15 82
  39 43.24 432
  40 4.16 42
  41 31.51 315
  42 28.37 284
  43 45.16 452
  44 3.39 34
  49 2 20
  50 6.92 69
  51 6.98 70
  52 3.28 33
  53 11.2 112
  54 3.71 37
  55 99.62 996
  56 71.37 714
  57 11.81 118
  65 3.32 33
  66 4.69 47
  67 2.33 23
  69 14.59 146
  70 38.5 385
  71 21.57 216
  81 1 10
  82 1.31 13
  83 62.23 622
  84 19.92 199
  97 2.22 22
  111 1.45 15
  112 99.99 999
  113 5.99 60
//