ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012150
RECORD_TITLE: 2-METHYLOCTANE; 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$NAME: 2-METHYLOCTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₂₀
CH$EXACT_MASS: 128.15650
CH$SMILES: CCCCCCC(C)C
CH$IUPAC: InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3
CH$LINK: CAS 3221-61-2
CH$LINK: INCHIKEY ZUBZATZOEPUUQF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30863125

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$SPLASH: splash10-00b9-9700000000-f828d6d07117c348f7c7
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  54 1.03 10
  57 52.67 527
  58 2.18 22
  59 1.15 12
  69 1.46 15
  71 68.32 683
  72 3.91 39
  84 1.14 11
  85 29.91 299
  86 2.18 22
  99 1.52 15
  113 29.25 293
  115 2.04 20
  127 99.99 999
  128 11.68 117
  129 1.08 11
//