Dataset

Di-n-butyl sebacate; LC-ESI-QTOF; MS2; CE: 25eV; R=7000; [M+H]+

This MassBank record with Accession MSBNK-Antwerp_Univ-AN111805 contains the MS2 mass spectrum of Di-n-butyl 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-Antwerp_Univ-AN111805
Version
Author
Maintainer
Language
MetadataPublished 2021-08-02
Related Molecule
  • dibutyl decanedioate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:165632 chebi
    CHEMBL2106225 chembl
    42655 surechembl
    7986 pubchem
    4W5IH7FLNY fdasrs
    PD124095 probes_and_drugs
    HMDB0041220 hmdb
    Molport-000-003-424 molport
    The data in this table is sourced from UniChem at EBI.