ACCESSION: MSBNK-EPA-ENTACT_AGILENT000159
RECORD_TITLE: Bis(2-ethylhexyl) nonanedioate; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-00di-0900000000-15d2dd38e51fceffc4a9
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.069877 3.114431 31
  71.085527 6.598431 65
  113.132477 1.159586 11
  125.096091 2.15654 21
  129.054621 1.50629 15
  133.064791 1.019881 10
  171.101571 99.999999 999
  189.112135 5.681079 56
  283.226771 7.318701 73
  301.237336 7.126982 71
  413.362536 4.528802 45
//