MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012182
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012182
RECORD_TITLE: 1,3-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$NAME: 1,3-DIMETHYLCYCLOHEXANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H16
CH$EXACT_MASS: 112.12520
CH$SMILES: CC(C1)CC(C)CC1
CH$IUPAC: InChI=1S/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3
CH$LINK: CAS
591-21-9
CH$LINK: INCHIKEY
SGVUHPSBDNVHKL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10858731
AC$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-f1f00365df4b8ff09f81
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
57 3.14 31
71 4.77 48
97 29.05 291
98 2.07 21
111 99.99 999
112 11.42 114
113 2.04 20
//