MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012145
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012145
RECORD_TITLE: 2,4-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$NAME: 2,4-DIMETHYLHEXANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H18
CH$EXACT_MASS: 114.14085
CH$SMILES: CCC(C)CC(C)C
CH$IUPAC: InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3
CH$LINK: CAS
589-43-5
CH$LINK: INCHIKEY
HDGQICNBXPAKLR-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60873237
AC$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: splash10-0c01-9300000000-3367931c08809ce04e36
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
56 2.41 24
57 99.99 999
58 4.22 42
70 2.88 29
71 60.55 606
72 3.26 33
85 13.99 140
99 56.35 564
100 4.99 50
113 83.49 835
114 8.8 88
//