ACCESSION: MSBNK-EPA-ENTACT_AGILENT000095
RECORD_TITLE: Dihexyl nonanedioate; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0a4i-9000000000-42a0c372af95e8dcaa07
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  41.038577 7.350211 73
  43.017841 9.199379 91
  43.054227 43.4903 434
  43.075356 1.094186 10
  55.017841 9.057486 90
  55.054227 99.999997 999
  57.033491 1.984987 19
  57.069877 7.391883 73
  59.049141 1.938525 19
  67.054227 8.603861 85
  69.033491 4.270975 42
  69.069877 10.1525 101
  79.054227 11.147104 111
  81.069877 11.577708 115
  83.049141 3.126917 31
  83.085527 36.853277 368
  85.101177 1.686694 16
  91.054227 2.874224 28
  93.069877 4.014115 40
  97.101177 46.134089 460
  101.096091 1.831989 18
  107.085527 13.030029 130
  111.080441 1.395147 13
  117.069877 1.080659 10
  125.096091 11.902733 118
  135.080441 1.452429 14
//