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MassBank Record: JP001718

HEPTANEDIOIC ACID DIMETHYL ESTER; CI-B; MS

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

ACCESSION: JP001718
RECORD_TITLE: HEPTANEDIOIC ACID DIMETHYL 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$NAME: HEPTANEDIOIC ACID DIMETHYL ESTER
CH$NAME: DIMETHYL PIMELATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H16O4
CH$EXACT_MASS: 188.10486
CH$SMILES: COC(=O)CCCCCC(=O)OC
CH$IUPAC: InChI=1S/C9H16O4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h3-7H2,1-2H3
CH$LINK: INCHIKEY SHWINQXIGSEZAP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8061925

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$SPLASH: splash10-0a4r-1900000000-402465d842ec9b9beded
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  66 2.51 25
  67 5.3 53
  69 3.52 35
  70 0.88 9
  71 2.3 23
  73 2.84 28
  81 1.72 17
  83 0.77 8
  125 2.25 23
  157 99.99 999
  158 9.16 92
  189 58.77 588
  190 5.57 56
//

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