Dataset

Dioctyl Adipate; GC-APCI-QTOF; MS2; CE: 50 eV; R=35000; [M]+

This MassBank record with Accession MSBNK-Athens_Univ-AU505310 contains the MS2 mass spectrum of Dioctyl Adipate with the InChIkey SAOKZLXYCUGLFA-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
SMILES CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
InChI Key SAOKZLXYCUGLFA-UHFFFAOYSA-N
Molecular Formula C22H42O4
Exact Mass 370.308 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU505310
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MetadataPublished 2021-04-20
Related Molecule
  • bis(2-ethylhexyl) hexanedioate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:34675 chebi
    CHEMBL1414950 chembl
    27423 surechembl
    7641 pubchem
    MBY1SL921L fdasrs
    PD222844 probes_and_drugs
    60353 brenda
    HMDB0040270 hmdb
    Molport-003-925-205 molport
    74247 bindingdb
    The data in this table is sourced from UniChem at EBI.