ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012154
RECORD_TITLE: 2,2,5-TRIMETHYLHEXANE; 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$NAME: 2,2,5-TRIMETHYLHEXANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₂₀
CH$EXACT_MASS: 128.15650
CH$SMILES: CC(C)CCC(C)(C)C
CH$IUPAC: InChI=1S/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3
CH$LINK: CAS 3522-94-9
CH$LINK: INCHIKEY HHOSMYBYIHNXNO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0073326

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$SPLASH: splash10-074i-9500000000-7554733c00184c75e28a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55 2.19 22
  56 8.65 87
  57 77.29 773
  58 3.33 33
  69 3.91 39
  70 2.09 21
  71 99.99 999
  72 5.65 57
  85 16.04 160
  86 1.3 13
  113 84.48 845
  114 6.41 64
  127 38.7 387
  128 3.78 38
//