ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012152
RECORD_TITLE: 4-METHYLOCTANE; 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$NAME: 4-METHYLOCTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₂₀
CH$EXACT_MASS: 128.15650
CH$SMILES: CCCCC(C)CCC
CH$IUPAC: InChI=1S/C9H20/c1-4-6-8-9(3)7-5-2/h9H,4-8H2,1-3H3
CH$LINK: CAS 2216-34-4
CH$LINK: INCHIKEY DOGIHOCMZJUJNR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90862876

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$SPLASH: splash10-05di-9600000000-b2d71e627e6568af8cad
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  54 1.16 12
  57 56.74 567
  58 2.13 21
  69 4.56 46
  71 69.81 698
  72 3.85 39
  85 40.02 400
  86 2.62 26
  99 3.4 34
  113 16.21 162
  114 1.56 16
  127 99.99 999
  128 11.37 114
  129 1.25 13
//