MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012187

1,2,4-TRIMETHYLCYCLOHEXANE; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012187
RECORD_TITLE: 1,2,4-TRIMETHYLCYCLOHEXANE; 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$NAME: 1,2,4-TRIMETHYLCYCLOHEXANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₈
CH$EXACT_MASS: 126.14085
CH$SMILES: CC(C1)CC(C)C(C)C1
CH$IUPAC: InChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3
CH$LINK: CAS 2234-75-5
CH$LINK: INCHIKEY VCJPCEVERINRSG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60862883

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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$SPLASH: splash10-004i-0900000000-03ab1deeae5f7c0c1173
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57 3.31 33
  69 2.77 28
  71 4.17 42
  83 1.39 14
  85 1.61 16
  111 39.43 394
  112 3.17 32
  125 99.99 999
  126 12.88 129
  127 1.92 19
//