ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002581
RECORD_TITLE: 2-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$NAME: 2-METHYLCYCLOHEXANONE
CH$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$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-014l-9000000000-583da36651420dac2bf9
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  15 2.28 23
  26 3.71 37
  27 28.82 288
  28 15.72 157
  29 12.98 130
  38 2.1 21
  39 27.73 277
  40 6.55 66
  41 65.39 654
  42 35.01 350
  43 10.45 105
  50 1.67 17
  51 2.59 26
  52 1.28 13
  53 5.45 55
  54 33.82 338
  55 51.74 517
  57 4.39 44
  58 3.96 40
  67 6.21 62
  68 99.99 999
  69 39.09 391
  70 9.78 98
  71 2.68 27
  79 2.74 27
  81 1.61 16
  83 10.48 105
  84 27.88 279
  85 1.98 20
  94 4.26 43
  96 1.06 11
  97 7.55 76
  98 1.52 15
  112 42.69 427
  113 3.41 34
//