MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012161

2,2,4,6,6-PENTAMETHYLHEPTANE; CI-B; MS

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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

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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

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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

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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
//