ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012142
RECORD_TITLE: 4-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$NAME: 4-METHYLHEPTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₈
CH$EXACT_MASS: 114.14085
CH$SMILES: CCCC(C)CCC
CH$IUPAC: InChI=1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3
CH$LINK: CAS 589-53-7
CH$LINK: INCHIKEY CHBAWFGIXDBEBT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6060428

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$SPLASH: splash10-08mi-9400000000-2ef926f76790059dfb27
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55 1.02 10
  57 87.24 872
  58 3.69 37
  70 12.04 120
  71 65.1 651
  72 3.47 35
  85 19.29 193
  86 1.44 14
  99 19.18 192
  100 1.54 15
  113 99.99 999
  114 11.44 114
//