ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000264
RECORD_TITLE: 2-OCTANONE; 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$NAME: 2-OCTANONE
CH$NAME: METHYL HEXYL KETONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₆O
CH$EXACT_MASS: 128.12012
CH$SMILES: CCCCCCC(C)=O
CH$IUPAC: InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
CH$LINK: INCHIKEY ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021927

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$SPLASH: splash10-0a4l-9000000000-eb76e1a919e8ba73aebc
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  15 5.6 56
  26 1 10
  27 13.5 135
  28 0.34 3
  29 10.7 107
  39 9.1 91
  40 1.6 16
  41 1.92 19
  42 3.6 36
  43 90.7 907
  44 2.3 23
  45 0.19 2
  53 1.6 16
  55 4.6 46
  56 1.7 17
  57 0.48 5
  58 99.99 999
  59 20.1 201
  67 1.1 11
  68 0.22 2
  69 1.6 16
  70 3.3 33
  71 17.3 173
  72 0.25 3
  85 6.3 63
  86 1.9 19
  95 1 10
  99 0.1 1
  113 4.3 43
  128 11.2 112
  129 1.5 15
//