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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012143

3-ETHYLHEXANE; CI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012143
RECORD_TITLE: 3-ETHYLHEXANE; 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$NAME: 3-ETHYLHEXANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H18
CH$EXACT_MASS: 114.14085
CH$SMILES: CCCC(CC)CC
CH$IUPAC: InChI=1S/C8H18/c1-4-7-8(5-2)6-3/h8H,4-7H2,1-3H3
CH$LINK: CAS 619-99-8
CH$LINK: INCHIKEY SFRKSDZMZHIISH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6060713

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$SPLASH: splash10-0c00-9400000000-25f7db4fd2346f4c6414
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57 99.99 999
  58 4.54 45
  69 1.4 14
  71 60.33 603
  72 3.27 33
  84 6.89 69
  85 38.06 381
  86 2.49 25
  99 8.8 88
  113 99.27 993
  114 9.48 95
//

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