Dataset

Dibutyl sebacate; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M]+

This MassBank record with Accession MSBNK-Athens_Univ-AU505406 contains the MS2 mass spectrum of Dibutyl sebacate with the InChIkey PYGXAGIECVVIOZ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
SMILES CCCCOC(=O)CCCCCCCCC(=O)OCCCC
InChI Key PYGXAGIECVVIOZ-UHFFFAOYSA-N
Molecular Formula C18H34O4
Exact Mass 314.246 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-AU505406
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MetadataPublished 2021-04-20
Related Molecule
  • dibutyl decanedioate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL42655 SureChEMBL
    ZINC000003875764 ZINC
    DTXSID1041847 EPA CompTox Dashboard
    DIBUTYL SEBACATE rxnorm
    165632 ChEBI
    HY-W013807 MedChemExpress
    DIBUTYL SEBACATE clinicaltrials
    J1.968B Nikkaji
    CB8737502 ChemicalBook
    HMDB0041220 Human Metabolome Database
    PD124095 ProbesDrugs
    4W5IH7FLNY FDA SRS
    15395931 PubChem: Thomson Pharma
    CHEMBL2106225 ChEMBL
    109-43-3 ACToR
    7986 PubChem
    531437 eMolecules
    The data in this table is sourced from UniChem at EBI.