ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002578
RECORD_TITLE: 3-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$NAME: 3-OCTANONE
CH$NAME: ETHYL PENTYL KETONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₆O
CH$EXACT_MASS: 128.12012
CH$SMILES: CCCCCC(=O)CC
CH$IUPAC: InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
CH$LINK: COMPTOX DTXSID3041954
CH$LINK: INCHIKEY RHLVCLIPMVJYKS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:246728

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$SPLASH: splash10-05bf-9000000000-781901ca764a5f841104
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  15 1.76 18
  26 2.3 23
  27 29.18 292
  28 8.17 82
  29 70.91 709
  30 1.82 18
  39 11.4 114
  40 1.89 19
  41 22.16 222
  42 5.67 57
  43 99.99 999
  44 3.61 36
  51 1.04 10
  53 2.24 22
  55 9.95 100
  56 3.06 31
  57 88.8 888
  58 4.95 50
  71 48.19 482
  72 69.8 698
  73 7.72 77
  81 1.3 13
  85 9.64 96
  86 2.52 25
  99 54.81 548
  100 4 40
  128 17.83 178
  129 1.72 17
//