MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012161
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012161
RECORD_TITLE: 2,2,4,6,6-PENTAMETHYLHEPTANE; 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$NAME: 2,2,4,6,6-PENTAMETHYLHEPTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H26
CH$EXACT_MASS: 170.20345
CH$SMILES: CC(CC(C)(C)C)CC(C)(C)C
CH$IUPAC: InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3
CH$LINK: CAS
13475-82-6
CH$LINK: INCHIKEY
VKPSKYDESGTTFR-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0042034
AC$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: splash10-0a4i-9200000000-8f8e22bb6d289a0f3daf
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
56 7.18 72
57 99.99 999
58 6.85 69
71 29.07 291
82 3.1 31
84 2.67 27
85 45.13 451
86 3.2 32
99 39.85 399
100 3.22 32
112 3.48 35
113 29.83 298
114 3.6 36
139 2.91 29
155 22.85 229
156 2.43 24
169 2.16 22
//