ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002582
RECORD_TITLE: 3-METHYLCYCLOHEXANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
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$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-066u-9000000000-65c140dd9265ef2fc5ac
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  15 2.09 21
  26 2.09 21
  27 17.01 170
  28 5.65 57
  29 8.13 81
  38 2.06 21
  39 22.47 225
  40 5.6 56
  41 44.25 443
  42 25.14 251
  43 5.6 56
  50 1.14 11
  51 1.95 20
  53 3.92 39
  54 1.73 17
  55 24.08 241
  56 44.91 449
  57 3.5 35
  67 2.98 30
  68 10.02 100
  69 99.99 999
  70 7.88 79
  71 1.61 16
  79 3.81 38
  81 1.19 12
  83 3.06 31
  84 4.57 46
  94 7.57 76
  97 12.05 121
  112 30.82 308
  113 2.48 25
//