MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012144
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012144
RECORD_TITLE: 2,2-DIMETHYLHEXANE; 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$NAME: 2,2-DIMETHYLHEXANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H18
CH$EXACT_MASS: 114.14085
CH$SMILES: CCCCC(C)(C)C
CH$IUPAC: InChI=1S/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3
CH$LINK: CAS
590-73-8
CH$LINK: INCHIKEY
FLTJDUOFAQWHDF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9073200
AC$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: splash10-0c01-9300000000-9d014aba0449ece6e8d7
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
56 16.7 167
57 97.36 974
58 5.81 58
71 80.69 807
72 4.7 47
85 4.54 45
99 99.99 999
100 9.11 91
113 94.31 943
114 8.7 87
//