ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012290
RECORD_TITLE: HEXYLBENZENE; 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$NAME: HEXYLBENZENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₈
CH$EXACT_MASS: 162.14085
CH$SMILES: CCCCCCc(c1)cccc1
CH$IUPAC: InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3
CH$LINK: CAS 1077-16-3
CH$LINK: INCHIKEY LTEQMZWBSYACLV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8061476

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$SPLASH: splash10-03dr-5900000000-3fce9936c20f3b647d54
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57 1.89 19
  79 1.4 14
  85 91.83 918
  86 6.09 61
  91 28.76 288
  92 5.26 53
  105 6.32 63
  107 5.82 58
  119 3.51 35
  133 1.89 19
  147 4.75 48
  161 47.17 472
  162 16.75 168
  163 99.99 999
  164 12.75 128
  165 1.02 10
  191 25.95 260
  192 3.98 40
  203 10.25 103
  204 1.75 18
//