ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012140
RECORD_TITLE: 2-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$NAME: 2-METHYLHEPTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₈
CH$EXACT_MASS: 114.14085
CH$SMILES: CCCCCC(C)C
CH$IUPAC: InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3
CH$LINK: CAS 592-27-8
CH$LINK: INCHIKEY JVSWJIKNEAIKJW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2060460

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$SPLASH: splash10-08fr-9500000000-8dc4ccd54074b689f7f8
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57 86.92 869
  58 3.54 35
  69 1.05 11
  71 51.35 514
  72 2.97 30
  85 7.47 75
  99 35.15 352
  100 3.02 30
  113 99.99 999
  114 12.03 120
//