ACCESSION: MSBNK-EPA-ENTACT_AGILENT000157
RECORD_TITLE: Bis(2-ethylhexyl) nonanedioate; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-00di-3900000000-7592d1a975309d468d88
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  43.054227 1.593794 15
  55.054227 1.102623 11
  57.069877 21.372812 213
  69.033491 1.711749 17
  71.085527 24.817093 247
  83.085527 2.855312 28
  97.101177 9.327438 93
  107.085527 3.749661 37
  125.096091 25.983226 259
  129.054621 2.212131 22
  133.064791 3.954551 39
  135.080441 2.419786 24
  143.106656 4.697515 46
  153.091006 4.313142 43
  171.101571 100.000001 999
//