Dataset

Entacapone

This MassBank record with Accession MSBNK-Eawag-EQ01102051 contains the MS2 mass spectrum of Entacapone with the InChIkey JRURYQJSLYLRLN-UHFFFAOYSA-N.

Chemical Info

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-EQ01102051
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T10:04:43.047797
MetadataModified 2025-02-09T10:04:43.248756
MetadataPublished 2024-06-14
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
4659568 PubChem
CHEMBL5305350 ChEMBL
HMDB0250289 Human Metabolome Database
94769 ChEBI
PD013929 ProbesDrugs
LSM-5898 LINCS
SCHEMBL34505 SureChEMBL
MCULE-1616553981 Mcule
The data in this table is sourced from UniChem at EBI.