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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012182

1,3-DIMETHYLCYCLOHEXANE; CI-B; MS

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

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012182
RECORD_TITLE: 1,3-DIMETHYLCYCLOHEXANE; 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$NAME: 1,3-DIMETHYLCYCLOHEXANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H16
CH$EXACT_MASS: 112.12520
CH$SMILES: CC(C1)CC(C)CC1
CH$IUPAC: InChI=1S/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3
CH$LINK: CAS 591-21-9
CH$LINK: INCHIKEY SGVUHPSBDNVHKL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10858731

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$SPLASH: splash10-03di-3900000000-f1f00365df4b8ff09f81
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57 3.14 31
  71 4.77 48
  97 29.05 291
  98 2.07 21
  111 99.99 999
  112 11.42 114
  113 2.04 20
//

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