MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012153

2,3-DIMETHYLHEPTANE; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012153
RECORD_TITLE: 2,3-DIMETHYLHEPTANE; 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$NAME: 2,3-DIMETHYLHEPTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₂₀
CH$EXACT_MASS: 128.15650
CH$SMILES: CCCCC(C)C(C)C
CH$IUPAC: InChI=1S/C9H20/c1-5-6-7-9(4)8(2)3/h8-9H,5-7H2,1-4H3
CH$LINK: CAS 3074-71-3
CH$LINK: INCHIKEY WBRFDUJXCLCKPX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30871008

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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$SPLASH: splash10-05di-9500000000-4d84775aca6383c70b8d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55 1.37 14
  57 82.8 828
  58 3.61 36
  69 1.05 11
  70 1.21 12
  71 99.99 999
  72 5.52 55
  84 7.74 77
  85 40.55 406
  86 2.54 25
  113 43.74 437
  114 3.9 39
  127 92.14 921
  128 11.85 119
//