ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005819
RECORD_TITLE: DIISODECYL PHTHALATE; EI-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$NAME: DIISODECYL PHTHALATE
CH$NAME: PHTHALIC ACID DIISODECYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₄₆O₄
CH$EXACT_MASS: 446.33961
CH$SMILES: C(OC(=O)c(c1C(=O)OCCCCCCCC(C)C)cccc1)CCCCCCC(C)C
CH$IUPAC: InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
CH$LINK: INCHIKEY ZVFDTKUVRCTHQE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50274032

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-052b-4903000000-2b0f1c3bf409a99dd5fa
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57 7.76 78
  70 7.82 78
  71 26.69 267
  84 8.83 88
  85 27.7 277
  97 5.83 58
  98 6.97 70
  99 9.11 91
  111 5.26 53
  140 4.89 49
  141 37.17 372
  149 99.99 999
  150 11.01 110
  167 30.45 305
  207 13.56 136
  289 4.54 45
  307 58.59 586
  308 15.77 158
//