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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP012312

DODECYLBENZENE; CI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012312
RECORD_TITLE: DODECYLBENZENE; 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$NAME: DODECYLBENZENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H30
CH$EXACT_MASS: 246.23475
CH$SMILES: CCCCCCCCCCCCc(c1)cccc1
CH$IUPAC: InChI=1S/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3
CH$LINK: CAS 123-01-3
CH$LINK: INCHIKEY KWKXNDCHNDYVRT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7026994

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$SPLASH: splash10-0002-1190000000-9575cdef0e13aa347a58
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  57 5.3 53
  71 6.71 67
  85 6.8 68
  91 10.54 105
  92 3.84 38
  99 4.95 50
  105 6.29 63
  113 4.3 43
  119 5.09 51
  127 2.58 26
  133 5.45 55
  147 5.1 51
  161 4.66 47
  169 10.49 105
  170 1.37 14
  175 3.75 38
  189 2.82 28
  203 2 20
  217 2.36 24
  231 7.58 76
  232 1.09 11
  245 97.25 973
  246 31.7 317
  247 99.99 999
  248 18.61 186
  249 1.81 18
  275 37.77 378
  276 8.05 81
  287 9.05 91
  288 1.86 19
  289 1.15 12
//

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