MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012146
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012146
RECORD_TITLE: 2,5-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$NAME: 2,5-DIMETHYLHEXANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H18
CH$EXACT_MASS: 114.14085
CH$SMILES: CC(C)CCC(C)C
CH$IUPAC: InChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3
CH$LINK: CAS
592-13-2
CH$LINK: INCHIKEY
UWNADWZGEHDQAB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4073201
AC$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: splash10-08mj-9400000000-321ef7bb3e377e87419d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
54 2.05 21
57 99.99 999
58 3.79 38
67 1.79 18
70 1.06 11
71 61.02 610
72 3.31 33
99 86.23 862
100 6.69 67
109 1.1 11
112 1.09 11
113 96.73 967
114 11.64 116
//