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MassBank Record: JP012296

HEPTYLBENZENE; CI-B; MS

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

ACCESSION: JP012296
RECORD_TITLE: HEPTYLBENZENE; 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$NAME: HEPTYLBENZENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H20
CH$EXACT_MASS: 176.15650
CH$SMILES: CCCCCCCc(c1)cccc1
CH$IUPAC: InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3
CH$LINK: CAS 1078-71-3
CH$LINK: INCHIKEY LBNXAWYDQUGHGX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3061477

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$SPLASH: splash10-056r-5910000000-c6ad8745c42a7f566d2d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  57 68.34 683
  58 3 30
  71 1.22 12
  91 26.02 260
  92 5.05 51
  99 22.41 224
  100 1.72 17
  105 8.56 86
  107 3.55 36
  119 5.67 57
  133 2.59 26
  147 1.8 18
  161 5.34 53
  175 56.84 568
  176 19.1 191
  177 99.99 999
  178 13.85 139
  205 29.62 296
  206 4.81 48
  217 10.66 107
  218 1.64 16
  219 1.11 11
//

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