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MassBank Record: JP001716

HEXANEDIOIC ACID BIS(2-ETHYLHEXYL) ESTER; CI-B; MS

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

ACCESSION: JP001716
RECORD_TITLE: HEXANEDIOIC ACID BIS(2-ETHYLHEXYL) 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$NAME: HEXANEDIOIC ACID BIS(2-ETHYLHEXYL) ESTER
CH$NAME: DI(2-ETHYLHEXYL) ADIPATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H42O4
CH$EXACT_MASS: 370.30831
CH$SMILES: CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
CH$IUPAC: InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
CH$LINK: INCHIKEY SAOKZLXYCUGLFA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020606

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$SPLASH: splash10-00fr-1945000000-cc312ed1f7d3b6214b1c
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65 0.48 5
  66 0.54 5
  67 0.51 5
  69 4.97 50
  70 7.23 72
  71 11.39 114
  77 2.68 27
  79 0.36 4
  83 5 50
  85 2.26 23
  91 0.49 5
  101 1.64 16
  111 4.83 48
  112 6.84 68
  113 15.42 154
  129 99.99 999
  130 6.16 62
  147 44.55 446
  148 1.94 19
  169 4.13 41
  171 1.46 15
  187 1.48 15
  189 1.1 11
  241 28.42 284
  242 4.18 42
  259 52.74 527
  260 7.78 78
  301 1.21 12
  369 0.58 6
  371 92.43 924
  372 22.64 226
  373 2.69 27
//

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