ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003311
RECORD_TITLE: DI-N-OCTYL 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$NAME: DI-N-OCTYL PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₃₈O₄
CH$EXACT_MASS: 390.27701
CH$SMILES: CCCCCCCCOC(=O)c(c1)c(ccc1)C(=O)OCCCCCCCC
CH$IUPAC: InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
CH$LINK: INCHIKEY MQIUGAXCHLFZKX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1021956

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$SPLASH: splash10-0002-6910000000-a16b7210eeaa9d59b690
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  43 18.8 188
  50 1 10
  53 1 10
  54 12.6 126
  55 8.8 88
  56 15.9 159
  65 1.2 12
  67 0.13 1
  68 2 20
  69 6.8 68
  70 8.3 83
  71 1.01 10
  76 2 20
  77 1.3 13
  82 1.6 16
  83 0.59 6
  84 5.9 59
  85 1.5 15
  93 1.2 12
  97 0.11 1
  104 2.1 21
  105 1.8 18
  112 5.6 56
  113 0.25 3
  121 1.2 12
  122 1.2 12
  123 1.8 18
  145 0.15 2
  149 99.99 999
  150 12.2 122
  151 1.2 12
  163 0.13 1
  167 3.9 39
  261 8.6 86
  262 3.1 31
  279 4.11 41
  280 7.4 74
  281 1 10
  390 5.3 53
  391 3.1 31
//