ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006126
RECORD_TITLE: DIETHYL PHTHALATE; 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$NAME: DIETHYL PHTHALATE
CH$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$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-004i-0900000000-417398cedfbfc7e8f2c4
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  76 2.6 26
  77 1.69 17
  93 1.68 17
  104 2.36 24
  105 3.83 38
  121 2.19 22
  122 1.26 13
  149 38.5 385
  150 5.17 52
  163 1.33 13
  176 7.12 71
  177 99.99 999
  178 13.3 133
  179 1.53 15
  222 3.06 31
  223 11.23 112
  224 1.78 18
//