ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010860
RECORD_TITLE: 4-METHYLCYCLOHEXANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: 4-METHYLCYCLOHEXANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₂O
CH$EXACT_MASS: 112.08882
CH$SMILES: CC(C1)CCC(=O)C1
CH$IUPAC: InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3
CH$LINK: INCHIKEY VGVHNLRUAMRIEW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5060435

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$SPLASH: splash10-0a4i-9000000000-66232bcf6ffeb21e358d
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  15 1.5 15
  26 4.2 42
  27 26.1 261
  28 5.2 52
  29 14.5 145
  38 1.6 16
  39 23.6 236
  40 3.7 37
  41 47.9 479
  42 20 200
  43 7.8 78
  50 2.3 23
  51 3.9 39
  52 1.4 14
  53 6.8 68
  54 3.2 32
  55 99.99 999
  56 39.8 398
  57 17.6 176
  67 3.3 33
  68 5.9 59
  69 12.1 121
  70 15.4 154
  79 4.4 44
  83 24.3 243
  84 16.3 163
  94 6.9 69
  97 5.8 58
  112 33.6 336
  113 3.4 34
//