ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006092
RECORD_TITLE: DIMETHYL SEBACATE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: DIMETHYL SEBACATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₂O₄
CH$EXACT_MASS: 230.15181
CH$SMILES: COC(=O)CCCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3
CH$LINK: INCHIKEY ALOUNLDAKADEEB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1026740

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-0002-3920000000-93ec27dc0f27af958d66
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  67 1.37 14
  69 4.63 46
  70 1.01 10
  74 11.8 118
  81 2.31 23
  82 1.04 10
  83 4.48 45
  84 6.47 65
  87 3.69 37
  95 1.29 13
  96 1.05 11
  97 5.46 55
  98 6.94 69
  101 1.05 11
  111 1.12 11
  121 1.42 14
  124 1.03 10
  125 6.64 66
  137 1.27 13
  138 3.86 39
  139 2.83 28
  157 4.85 49
  165 5.67 57
  166 3.39 34
  198 3.1 31
  199 99.99 999
  200 12.35 124
  201 1.4 14
  231 21.89 219
  232 2.74 27
//