ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012151
RECORD_TITLE: 3-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$NAME: 3-METHYLOCTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₂₀
CH$EXACT_MASS: 128.15650
CH$SMILES: CCCCCC(C)CC
CH$IUPAC: InChI=1S/C9H20/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3
CH$LINK: CAS 2216-33-3
CH$LINK: INCHIKEY SEEOMASXHIJCDV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30862875

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$SPLASH: splash10-05di-9600000000-7157b554c6e60d7fe36b
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55 1.64 16
  57 60.07 601
  58 2.6 26
  71 67.99 680
  72 3.89 39
  85 25.52 255
  86 1.81 18
  98 3.13 31
  99 7.93 79
  100 1.13 11
  113 17.34 173
  115 1.08 11
  127 99.99 999
  128 10.74 107
//