ACCESSION: MSBNK-EPA-ENTACT_AGILENT000094
RECORD_TITLE: Dihexyl nonanedioate; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-05fr-0930000000-9c0ae52c1b6784579c5f
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  43.054227 1.286356 12
  55.054227 1.21849 12
  83.085527 1.233765 12
  85.101177 1.519389 15
  97.101177 5.37196 53
  107.085527 1.612923 16
  125.096091 12.128872 121
  135.080441 1.902481 19
  143.106656 3.308812 33
  153.091006 5.161936 51
  171.101571 100.000004 999
  171.174342 1.399285 13
  172.109396 1.08494 10
  255.195471 56.136645 560
  357.299936 12.812139 127
//