ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006599
RECORD_TITLE: 4-OCTYLCYCLOHEXANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 4-OCTYLCYCLOHEXANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₆O
CH$EXACT_MASS: 210.19837
CH$SMILES: CCCCCCCCC(C1)CCC(=O)C1
CH$IUPAC: InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h13H,2-12H2,1H3
CH$LINK: INCHIKEY PKOWPSHVZJGPOJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90541831

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$SPLASH: splash10-0a4i-9000000000-ba901a9d17183664f712
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  27 6 60
  28 6.25 63
  29 12.04 120
  39 7.82 78
  41 37.71 377
  42 3.18 32
  43 12.7 127
  53 4.03 40
  54 1.93 19
  55 23 230
  56 5.39 54
  57 99.99 999
  58 3.89 39
  67 4.38 44
  68 2.37 24
  69 11.53 115
  70 4.12 41
  71 1.85 19
  79 2.24 22
  81 3.02 30
  83 17.89 179
  84 1.81 18
  93 1.92 19
  95 2.5 25
  97 8.33 83
  98 39.21 392
  99 3.92 39
  112 2.58 26
  113 7.28 73
  121 2.48 25
  139 9.23 92
  140 1.09 11
//