ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012218
RECORD_TITLE: TRANS-3-OCTENE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: IIDA Y, DAISHIMA S, FAC. OF ENGINEERING, SEIKEI UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: TRANS-3-OCTENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₆
CH$EXACT_MASS: 112.12520
CH$SMILES: CCCCC=CCC
CH$IUPAC: InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+
CH$LINK: CAS 14850-22-7
CH$LINK: INCHIKEY YCTDZYMMFQCTEO-FNORWQNLSA-N
CH$LINK: COMPTOX DTXSID90872995

AC$INSTRUMENT: FINNIGAN-MAT 4500
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 120 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS METHANE

PK$SPLASH: splash10-08mi-9300000000-3e40a3799e3e071dab85
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55 15.23 152
  56 2.05 21
  57 99.52 995
  58 4.16 42
  69 46.23 462
  70 4.96 50
  71 99.99 999
  72 5.19 52
  83 10.33 103
  84 1.7 17
  85 11.34 113
  97 24.48 245
  98 1.64 16
  99 3.18 32
  111 76.56 766
  112 14.79 148
  113 28.13 281
  114 2.56 26
  125 1 10
//