ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003313
RECORD_TITLE: ISOOCTYL ISODECYL PHTHALATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: ISOOCTYL ISODECYL PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₄₂O₄
CH$EXACT_MASS: 418.30831
CH$SMILES: c(c1C(=O)OCCCCCC(C)C)(cccc1)C(=O)OCCCCCCCC(C)C
CH$IUPAC: InChI=1S/C26H42O4/c1-21(2)15-9-6-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3
CH$LINK: INCHIKEY DISOBDRLYQMQDY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50195157

AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0002-5910000000-a52d45e8d38ea5457f96
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  43 17.6 176
  54 8.2 82
  55 7.1 71
  56 13.9 139
  65 0.9 9
  67 1.3 13
  68 1.3 13
  69 0.51 5
  70 5.2 52
  71 6.2 62
  76 1.8 18
  77 0.17 2
  82 1.7 17
  83 3.4 34
  84 2.8 28
  85 0.27 3
  93 1.1 11
  97 1.4 14
  99 1.7 17
  101 0.12 1
  104 1.7 17
  105 3 30
  111 1.2 12
  112 0.27 3
  113 1.4 14
  121 1.1 11
  122 1.1 11
  123 0.43 4
  140 1.6 16
  142 0.9 9
  149 99.99 999
  150 0.92 9
  151 1.2 12
  167 2.9 29
  261 3.8 38
  262 0.12 1
  279 15.7 157
  280 3.3 33
  289 1.6 16
  307 1.02 10
  308 2 20
  390 0.9 9
  418 1.1 11
//