Dataset

Entacapone; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01102001 contains the MS2 mass spectrum of Entacapone with the InChIkey JRURYQJSLYLRLN-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3
SMILES CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N
InChI Key JRURYQJSLYLRLN-UHFFFAOYSA-N
Molecular Formula C14H15N3O5
Exact Mass 305.101 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01102001
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MetadataPublished 2024-06-14
Related Molecule
  • 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:94769 chebi
    CHEMBL5305350 chembl
    29406523 surechembl
    34505 surechembl
    4659568 pubchem
    6647 gtopdb
    PD013929 probes_and_drugs
    HMDB0250289 hmdb
    Molport-027-713-958 molport
    The data in this table is sourced from UniChem at EBI.