ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012298
RECORD_TITLE: OCTYLBENZENE; 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$NAME: OCTYLBENZENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₂
CH$EXACT_MASS: 190.17215
CH$SMILES: CCCCCCCCc(c1)cccc1
CH$IUPAC: InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3
CH$LINK: CAS 2189-60-8
CH$LINK: INCHIKEY CDKDZKXSXLNROY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2062240

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$SPLASH: splash10-0006-3910000000-36f2a0f1bed3f7391cf9
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  57 31.06 311
  58 1.23 12
  71 33.96 340
  72 1.88 19
  85 1.56 16
  91 21.72 217
  92 4.7 47
  105 9.68 97
  107 1.85 19
  113 16.89 169
  114 1.33 13
  119 7.02 70
  133 4.87 49
  147 2.16 22
  161 1.85 19
  175 5.76 58
  189 63.91 639
  190 20.05 201
  191 99.99 999
  192 14.65 147
  193 1.18 12
  219 31.78 318
  220 5.01 50
  231 9.59 96
  232 1.71 17
//