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
    7641 PubChem
    14779545 PubChem: Thomson Pharma
    103-23-1 ACToR
    474434 eMolecules
    CB7852626 ChemicalBook
    HMDB0040270 Human Metabolome Database
    60353 Brenda
    34675 ChEBI
    SCHEMBL27423 SureChEMBL
    20096501 NMRShiftDB
    CHEMBL1414950 ChEMBL
    C14240 KEGG Ligand
    74247 BindingDB
    J3.602A Nikkaji
    DIETHYLHEXYL ADIPATE rxnorm
    DTXSID0020606 EPA CompTox Dashboard
    MBY1SL921L FDA SRS
    The data in this table is sourced from UniChem at EBI.