ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002131
RECORD_TITLE: METHYL HEXYL KETONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: METHYL HEXYL KETONE
CH$NAME: 2-OCTANONE
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$INSTRUMENT: HITACHI RMU-7M
AC$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$SPLASH: splash10-052f-9000000000-0c79f07e8e0b16f54caa
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  15 2.15 22
  27 5.22 52
  28 2.61 26
  29 5.92 59
  39 3.5 35
  41 10.81 108
  42 3.66 37
  43 99.99 999
  44 4.68 47
  45 2.64 26
  55 4.95 50
  56 1.78 18
  57 5.11 51
  58 83.16 832
  59 15.38 154
  68 1.72 17
  69 1.61 16
  70 2.69 27
  71 15.12 151
  72 3.12 31
  85 6.99 70
  86 1.72 17
  95 1 10
  113 2.69 27
  128 3.77 38
  129 1.08 11
//