MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012146

2,5-DIMETHYLHEXANE; CI-B; MS

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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

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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

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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$SPLASH: splash10-08mj-9400000000-321ef7bb3e377e87419d
PK$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
//