MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012145

2,4-DIMETHYLHEXANE; CI-B; MS

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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

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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

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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$SPLASH: splash10-0c01-9300000000-3367931c08809ce04e36
PK$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
//