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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001787

DOCOSANOIC ACID HEXYL ESTER; CI-B; MS

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

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001787
RECORD_TITLE: DOCOSANOIC ACID HEXYL ESTER; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: DOCOSANOIC ACID HEXYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C28H56O2
CH$EXACT_MASS: 424.42803
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCC
CH$IUPAC: InChI=1S/C28H56O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28(29)30-27-25-8-6-4-2/h3-27H2,1-2H3
CH$LINK: INCHIKEY SZHHTCPIUIMTIX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90181236

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-004l-2016900000-041e233585dd66e838ba
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  61 6.05 61
  63 0.16 2
  66 0.56 6
  67 0.76 8
  69 0.7 7
  70 0.34 3
  71 4.07 41
  73 2.43 24
  79 0.36 4
  81 1.35 14
  83 4.46 45
  84 11.92 119
  85 8.58 86
  97 1.45 15
  129 0.99 10
  274 16.32 163
  321 2.53 25
  323 4.44 44
  324 0.75 8
  339 5.32 53
  341 72.86 729
  342 15.33 153
  343 1.99 20
  423 14.8 148
  425 99.99 999
  426 24.93 249
  427 4.12 41
//

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