Dataset

Coumatetralyl

This MassBank record with Accession MSBNK-Eawag-EQ01094505 contains the MS2 mass spectrum of Coumatetralyl with the InChIkey ULSLJYXHZDTLQK-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2
SMILES C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O
InChI Key ULSLJYXHZDTLQK-UHFFFAOYSA-N
Molecular Formula C19H16O3
Exact Mass 292.110 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-EQ01094505
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T13:49:33.728626
MetadataModified 2025-02-09T09:47:12.943818
MetadataPublished 2023-06-16
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C16806 KEGG Ligand
HMDB0250496 Human Metabolome Database
CHEMBL3184636 ChEMBL
J3.723K Nikkaji
80742 ChEBI
NWK4HW86A8 FDA SRS
DTXSID8041799 EPA CompTox Dashboard
54678504 PubChem
15443345 PubChem: Thomson Pharma
5836-29-3 ACToR
2725441 eMolecules
SCHEMBL137261 SureChEMBL
37555 Brenda
The data in this table is sourced from UniChem at EBI.