ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006955
RECORD_TITLE: 3,3,5-TRIMETHYLCYCLOHEXANONE; 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$NAME: 3,3,5-TRIMETHYLCYCLOHEXANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₆O
CH$EXACT_MASS: 140.12012
CH$SMILES: CC(C1)CC(C)(C)CC(=O)1
CH$IUPAC: InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3
CH$LINK: INCHIKEY POSWICCRDBKBMH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5044996

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$SPLASH: splash10-05o3-9000000000-a2dc833e3c23bcea90c1
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  15 3.18 32
  27 18.28 183
  28 2.68 27
  29 15.51 155
  38 1.19 12
  39 27.62 276
  40 3.79 38
  41 48.57 486
  42 13.76 138
  43 6.78 68
  51 1.95 20
  52 1.02 10
  53 5.63 56
  54 1.77 18
  55 43.98 440
  56 37.68 377
  57 9.09 91
  67 3.31 33
  69 54.41 544
  70 3.31 33
  77 1 10
  79 1.17 12
  81 1.47 15
  82 1.91 19
  83 99.99 999
  84 9.01 90
  85 1.26 13
  96 1.87 19
  97 3.8 38
  98 2.36 24
  107 1.08 11
  125 7.18 72
  140 18.29 183
  141 1.41 14
//