MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012139

OCTANE; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012139
RECORD_TITLE: OCTANE; 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$NAME: OCTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₈
CH$EXACT_MASS: 114.14085
CH$SMILES: CCCCCCCC
CH$IUPAC: InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
CH$LINK: CAS 111-65-9
CH$LINK: INCHIKEY TVMXDCGIABBOFY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0026882

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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$SPLASH: splash10-08fr-9600000000-0ad297c5bbdcd8255dfc
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57 84.34 843
  58 3.93 39
  71 53.89 539
  72 3.22 32
  85 14.23 142
  99 4.55 46
  113 99.99 999
  114 12.59 126
//