ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012141
RECORD_TITLE: 3-METHYLHEPTANE; 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$NAME: 3-METHYLHEPTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₈
CH$EXACT_MASS: 114.14085
CH$SMILES: CCCCC(C)CC
CH$IUPAC: InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3
CH$LINK: CAS 589-81-1
CH$LINK: INCHIKEY LAIUFBWHERIJIH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90862250

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$SPLASH: splash10-08fr-9600000000-b6f5cb1d2e616b01ee93
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57 74.93 749
  58 3.54 35
  71 39.92 399
  72 2.4 24
  84 3.42 34
  85 16.67 167
  86 1.13 11
  99 22.69 227
  100 1.79 18
  113 99.99 999
  114 11.89 119
//