ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001707
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID DECYL OCTYL 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID DECYL OCTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₄₂O₄
CH$EXACT_MASS: 418.30831
CH$SMILES: c(c1C(=O)OCCCCCCCCCC)(cccc1)C(=O)OCCCCCCCC
CH$IUPAC: InChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3
CH$LINK: INCHIKEY LVAGMBHLXLZJKZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1047497

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$SPLASH: splash10-00kb-0940700000-9807bb1bb237f8460b7e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  70 2.13 21
  71 4.34 43
  81 0.9 9
  83 1.66 17
  85 3.23 32
  113 1.35 14
  141 2.84 28
  149 99.99 999
  150 8.22 82
  189 1.41 14
  261 25.56 256
  262 4.13 41
  263 1.33 13
  279 3.5 35
  289 15.37 154
  290 2.62 26
  307 2.46 25
  417 0.92 9
  419 68.8 688
  420 18.68 187
  421 3.32 33
//