ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012186
RECORD_TITLE: ISOPROPYLCYCLOHEXANE; 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$NAME: ISOPROPYLCYCLOHEXANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₈
CH$EXACT_MASS: 126.14085
CH$SMILES: CC(C)C(C1)CCCC1
CH$IUPAC: InChI=1S/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
CH$LINK: CAS 696-29-7
CH$LINK: INCHIKEY GWESVXSMPKAFAS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2061012

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$SPLASH: splash10-004i-1900000000-b9416b44bf64a377cb59
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57 3.87 39
  69 2.41 24
  71 5.72 57
  82 1.84 18
  83 2.88 29
  85 3.47 35
  111 23.15 232
  112 1.85 19
  125 99.99 999
  126 11.96 120
  127 2.23 22
//