ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012135
RECORD_TITLE: HEPTANE; 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$NAME: HEPTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₆
CH$EXACT_MASS: 100.12520
CH$SMILES: CCCCCCC
CH$IUPAC: InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
CH$LINK: CAS 142-82-5
CH$LINK: INCHIKEY IMNFDUFMRHMDMM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6024127

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$SPLASH: splash10-052b-9000000000-cd5fb3334021134f2ac9
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57 96.21 962
  58 4.55 46
  71 17.7 177
  72 1.06 11
  85 45.9 459
  86 3.23 32
  99 99.99 999
  100 12.56 126
//