ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001752
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID DIETHYL 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID DIETHYL ESTER
CH$NAME: DIETHYL PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₄O₄
CH$EXACT_MASS: 222.08921
CH$SMILES: CCOC(=O)c(c1)c(ccc1)C(=O)OCC
CH$IUPAC: InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
CH$LINK: INCHIKEY FLKPEMZONWLCSK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7021780

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$SPLASH: splash10-004i-0930000000-7086cd5850c044d82e6a
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  63 0.23 2
  65 0.58 6
  69 0.33 3
  70 0.16 2
  71 0.2 2
  77 0.19 2
  79 0.12 1
  81 0.25 3
  85 0.2 2
  91 0.16 2
  93 0.2 2
  104 0.56 6
  105 1.18 12
  107 0.19 2
  119 0.23 2
  121 0.45 5
  122 0.16 2
  123 0.23 2
  125 1.46 15
  132 0.14 1
  133 0.91 9
  135 0.35 4
  140 3.07 31
  145 0.43 4
  147 0.49 5
  148 0.21 2
  149 23.51 235
  150 3.07 31
  151 1.08 11
  163 1.12 11
  164 0.13 1
  175 0.18 2
  176 2.27 23
  177 99.99 999
  178 15.92 159
  179 2.3 23
  180 0.16 2
  187 0.17 2
  189 0.28 3
  191 0.66 7
  194 0.12 1
  195 0.24 2
  221 0.2 2
  222 1.71 17
  223 51.65 517
  224 7.11 71
  225 0.77 8
//