ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003353
RECORD_TITLE: TRIETHYLENE GLYCOL DI-2-ETHYLHEXANOATE; 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$NAME: TRIETHYLENE GLYCOL DI-2-ETHYLHEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₄₂O₆
CH$EXACT_MASS: 402.29814
CH$SMILES: CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC
CH$IUPAC: InChI=1S/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3
CH$LINK: INCHIKEY FRQDZJMEHSJOPU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3026564

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$SPLASH: splash10-0ab9-9600000000-d2911f191bae6105d585
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  44 5.6 56
  45 18 180
  54 13.5 135
  56 99.99 999
  57 5.4 54
  58 2.1 21
  69 3.7 37
  70 1.13 11
  71 13.3 133
  72 2.6 26
  73 9.9 99
  83 0.28 3
  86 2.4 24
  87 3.7 37
  88 8 80
  89 0.63 6
  96 2.8 28
  98 8.8 88
  99 27.5 275
  101 0.29 3
  113 8.4 84
  114 12.9 129
  115 4.9 49
  126 0.71 7
  127 33 330
  128 3.7 37
  141 2.6 26
  142 0.56 6
  143 14.7 147
  145 2.4 24
  158 2.1 21
  169 0.2 2
  170 15.2 152
  171 57 570
  172 6.5 65
  174 0.26 3
  189 1.4 14
  201 1.2 12
  214 1.4 14
//