ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012188
RECORD_TITLE: 1,3,5-TRIMETHYLCYCLOHEXANE; 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$NAME: 1,3,5-TRIMETHYLCYCLOHEXANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₈
CH$EXACT_MASS: 126.14085
CH$SMILES: CC(C1)CC(C)CC(C)1
CH$IUPAC: InChI=1S/C9H18/c1-7-4-8(2)6-9(3)5-7/h7-9H,4-6H2,1-3H3
CH$LINK: CAS 1839-63-0
CH$LINK: INCHIKEY ODNRTOSCFYDTKF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20862763

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$SPLASH: splash10-004i-0900000000-b05b647aec7153548840
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  69 1.39 14
  71 1.19 12
  111 36.68 367
  112 3.3 33
  125 99.99 999
  126 12.18 122
  127 2.36 24
//