ACCESSION: MSBNK-EPA-ENTACT_AGILENT000096
RECORD_TITLE: Dihexyl nonanedioate; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Dihexyl nonanedioate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₄₀O₄
CH$EXACT_MASS: 356.2926597652
CH$SMILES: CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC
CH$IUPAC: InChI=1S/C21H40O4/c1-3-5-7-14-18-24-20(22)16-12-10-9-11-13-17-21(23)25-19-15-8-6-4-2/h3-19H2,1-2H3
CH$LINK: CAS 109-31-9
CH$LINK: INCHIKEY MJOKHGMXPJXFTG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:7985

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$FOCUSED_ION: PRECURSOR_M/Z 357.2999362169
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00fr-4900000000-4b626b0f7dfc08943cdb
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  43.017841 3.983796 39
  43.054227 12.346171 123
  55.017841 1.170957 11
  55.054227 7.967129 79
  57.069877 4.083239 40
  67.054227 4.131012 41
  69.033491 4.158751 41
  79.054227 2.336211 23
  81.069877 2.383331 23
  83.085527 13.706965 136
  85.101177 6.774722 67
  93.069877 3.080799 30
  97.101177 45.758612 457
  107.085527 13.609149 135
  109.101177 1.448346 14
  111.080441 1.523661 15
  125.096091 81.512447 814
  125.132477 1.558213 15
  135.080441 9.493002 94
  143.106656 11.3201 113
  153.091006 13.051331 130
  171.101571 100.000001 999
  171.174342 1.141525 11
  255.195471 2.736049 27
//