ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012183
RECORD_TITLE: 1,4-DIMETHYLCYCLOHEXANE; 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$NAME: 1,4-DIMETHYLCYCLOHEXANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₆
CH$EXACT_MASS: 112.12520
CH$SMILES: CC(C1)CCC(C)C1
CH$IUPAC: InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3
CH$LINK: CAS 589-90-2
CH$LINK: INCHIKEY QRMPKOFEUHIBNM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5075284

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$SPLASH: splash10-03di-3900000000-bd7d02d6a8f2a2265adc
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57 5.77 58
  71 6.3 63
  97 36.23 362
  98 2.81 28
  111 99.99 999
  112 12.76 128
  113 2.69 27
//