ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006952
RECORD_TITLE: 3-METHYLCYCLOHEXANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: 3-METHYLCYCLOHEXANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₂O
CH$EXACT_MASS: 112.08882
CH$SMILES: CC(C1)CC(=O)CC1
CH$IUPAC: InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3
CH$LINK: INCHIKEY UJBOOUHRTQVGRU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50862256

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$SPLASH: splash10-066u-9000000000-34156a09713322b57d8e
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  15 3.72 37
  26 2.7 27
  27 23.56 236
  28 3.82 38
  29 9.13 91
  38 2.69 27
  39 35.65 357
  40 6.35 64
  41 51.92 519
  42 39.76 398
  43 7.16 72
  50 1.6 16
  51 2.36 24
  52 1.2 12
  53 5 50
  54 2.07 21
  55 34.6 346
  56 49.17 492
  57 3.34 33
  65 1.03 10
  67 2.72 27
  68 7.16 72
  69 99.99 999
  70 8.09 81
  79 2.77 28
  83 2.49 25
  84 3.4 34
  94 3.62 36
  97 12.36 124
  112 28.97 290
  113 1.97 20
//