ACCESSION: MSBNK-EPA-ENTACT_AGILENT000158
RECORD_TITLE: Bis(2-ethylhexyl) nonanedioate; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Bis(2-ethylhexyl) nonanedioate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₄₈O₄
CH$EXACT_MASS: 412.3552600204
CH$SMILES: CCCCC(COC(=O)CCCCCCCC(=O)OCC(CCCC)CC)CC
CH$IUPAC: InChI=1S/C25H48O4/c1-5-9-16-22(7-3)20-28-24(26)18-14-12-11-13-15-19-25(27)29-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3
CH$LINK: CAS 103-24-2
CH$LINK: INCHIKEY ZDWGXBPVPXVXMQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:7642

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 413.3625364721
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4j-9200000000-f35dd253b3a7c4df6b3e
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  29.038577 1.038818 10
  41.038577 5.015935 50
  43.017841 12.091869 120
  43.054227 36.451079 364
  55.017841 6.447849 64
  55.054227 58.791223 587
  57.069877 100.000001 999
  59.049141 1.087806 10
  67.054227 11.299478 112
  69.033491 10.639451 106
  69.069877 6.342564 63
  71.085527 47.098352 470
  73.028406 3.362216 33
  79.054227 7.31794 73
  81.069877 6.926114 69
  83.049141 3.719194 37
  83.085527 31.37642 313
  84.078096 1.545206 15
  85.064791 1.47159 14
  87.044056 1.463108 14
  91.054227 2.499051 24
  93.069877 4.274406 42
  97.101177 95.016781 949
  101.059706 1.813212 18
  101.096091 3.146036 31
  107.085527 21.692705 216
  111.080441 1.923574 19
  119.085527 1.642806 16
  121.028406 1.523802 15
  121.049535 1.311872 13
  125.096091 53.551898 534
  133.064791 7.835605 78
  135.080441 5.027795 50
  143.085527 2.249834 22
  143.106656 1.019862 10
  153.091006 1.727921 17
  170.109002 1.044041 10
  171.101571 5.564575 55
  176.083181 1.07427 10
//