ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001720
RECORD_TITLE: OCTANEDIOIC 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$NAME: OCTANEDIOIC ACID DIMETHYL ESTER
CH$NAME: DIMETHYL SUBERATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₈O₄
CH$EXACT_MASS: 202.12051
CH$SMILES: COC(=O)CCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3
CH$LINK: INCHIKEY LNLCRJXCNQABMV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3061926

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$SPLASH: splash10-0fk9-1970000000-a39a7600ee5ad331942a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  63 3.59 36
  66 0.47 5
  67 2.39 24
  69 1.55 16
  70 0.23 2
  73 0.54 5
  79 3.52 35
  81 2.34 23
  83 5.55 56
  137 1.85 19
  171 99.99 999
  172 8.34 83
  203 82.32 823
  204 8.4 84
//