ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012147
RECORD_TITLE: 2,2,4-TRIMETHYLPENTANE; 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$NAME: 2,2,4-TRIMETHYLPENTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₈
CH$EXACT_MASS: 114.14085
CH$SMILES: CC(C)CC(C)(C)C
CH$IUPAC: InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3
CH$LINK: CAS 540-84-1
CH$LINK: INCHIKEY NHTMVDHEPJAVLT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7024370

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$SPLASH: splash10-0a4j-9100000000-55c664cd897221a3bcdf
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  56 8.15 82
  57 99.99 999
  58 4.73 47
  71 24.92 249
  72 1.49 15
  99 82.36 824
  100 6.86 69
  113 27.48 275
  114 2.49 25
//