MassBank Record: JP006833

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OCTYL CROTONATE; EI-B; MS

Mass Spectrum
Chemical Structure
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ACCESSION: JP006833
RECORD_TITLE: OCTYL CROTONATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: OCTYL CROTONATE
CH$NAME: OCTYL TRANS-2-BUTENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H22O2
CH$EXACT_MASS: 198.16198
CH$SMILES: CCCCCCCCOC(=O)C=CC
CH$IUPAC: InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h4,10H,3,5-9,11H2,1-2H3/b10-4+
CH$LINK: INCHIKEY HULBECQFWZPEBI-ONNFQVAWSA-N

AC$INSTRUMENT: HITACHI M-80B
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-00ku-9000000000-db6830519aed687409ec
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  27 9.12 91
  29 12.47 125
  39 20.52 205
  41 51.08 511
  42 11.9 119
  43 19.71 197
  53 1.38 14
  54 2 20
  55 17.68 177
  56 17.32 173
  57 8.95 90
  67 1.61 16
  68 4.6 46
  69 99.99 999
  70 18.38 184
  71 2.95 30
  82 2.04 20
  83 9.88 99
  84 8.74 87
  86 1.24 12
  87 87.19 872
  88 2.99 30
  97 1.06 11
  112 8.32 83
//