MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012136

3-METHYLHEXANE; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012136
RECORD_TITLE: 3-METHYLHEXANE; 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$NAME: 3-METHYLHEXANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₆
CH$EXACT_MASS: 100.12520
CH$SMILES: CCCC(C)CC
CH$IUPAC: InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3
CH$LINK: CAS 589-34-4
CH$LINK: INCHIKEY VLJXXKKOSFGPHI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3044334

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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$SPLASH: splash10-052k-9000000000-d0b6dc110b244055ebd8
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56 1.4 14
  57 78.22 782
  58 3.66 37
  70 3.86 39
  71 23.39 234
  72 1.35 14
  83 1 10
  85 78.46 785
  86 5.53 55
  97 2.04 20
  99 99.99 999
  100 12.5 125
//