ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000034
RECORD_TITLE: 2-METHYLCYCLOHEXANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
CH$NAME: 2-METHYLCYCLOHEXANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H12O
CH$EXACT_MASS: 112.08882
CH$SMILES: CC(C1)C(=O)CCC1
CH$IUPAC: InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
CH$LINK: INCHIKEY LFSAPCRASZRSKS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6052245
AC$INSTRUMENT: VARIAN MAT-44
AC$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$SPLASH: splash10-066r-9000000000-104dcb17b6045eaae29f
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  51 2.77 28
  53 7.58 76
  54 13.11 131
  55 68.06 681
  56 48.78 488
  57 44.49 445
  58 12.94 129
  66 2.78 28
  67 27.75 278
  68 99.99 999
  69 46.41 464
  70 17.37 174
  71 23.47 235
  72 4.1 41
  79 5.83 58
  80 2.7 27
  81 29.96 300
  82 11.97 120
  83 15.41 154
  84 24.86 249
  85 5.68 57
  86 3.4 34
  94 3.97 40
  95 4.6 46
  96 23.02 230
  97 10.97 110
  98 3.88 39
  110 3.71 37
  111 6.21 62
  112 31.33 313
  113 4.05 41
//
