MassBank Record: JP001840

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NONYL-BENZOATE; EI-B; MS

Mass Spectrum
Chemical Structure
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ACCESSION: JP001840
RECORD_TITLE: NONYL-BENZOATE; 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$NAME: NONYL-BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H24O2
CH$EXACT_MASS: 248.177629999999993515302776359021663665771484375
CH$SMILES: CCCCCCCCCOC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C16H24O2/c1-2-3-4-5-6-7-11-14-18-16(17)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3
CH$LINK: COMPTOX DTXSID20202928
CH$LINK: INCHIKEY VUHMHACHBVTPMF-UHFFFAOYSA-N

AC$INSTRUMENT: HITACHI RMU-7M
AC$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$SPLASH: splash10-0ab9-9500000000-63c13dcf2bc7db2ee6e8
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  27 1.15 12
  29 2.95 30
  39 2.71 27
  41 15.25 153
  42 5.79 58
  43 14.89 149
  50 1.75 18
  51 9.1 91
  53 1.21 12
  54 2.41 24
  55 21.76 218
  56 26.4 264
  57 9.89 99
  67 3.01 30
  68 4.76 48
  69 20.37 204
  70 25.02 250
  71 7.17 72
  76 1.99 20
  77 55.27 553
  78 4.28 43
  79 13.2 132
  82 5.73 57
  83 15.07 151
  84 15.43 154
  85 3.92 39
  96 2.77 28
  97 15.31 153
  98 10.31 103
  105 99.99 999
  106 7.9 79
  122 9.52 95
  123 79.08 791
  124 5.79 58
  126 7.11 71
//