Dataset

Brodifacoum

This MassBank record with Accession MSBNK-Eawag-EQ01094661 contains the MS2 mass spectrum of Brodifacoum with the InChIkey VEUZZDOCACZPRY-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2
SMILES C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br
InChI Key VEUZZDOCACZPRY-UHFFFAOYSA-N
Molecular Formula C31H23BrO3
Exact Mass 522.083 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-EQ01094661
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T14:28:49.124939
MetadataModified 2025-02-09T10:09:53.882286
MetadataPublished 2023-06-16
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
54680676 PubChem
14962276 PubChem: Thomson Pharma
56073-10-0 ACToR
SCHEMBL435133 SureChEMBL
510738 eMolecules
CB4682121 ChemicalBook
10088 Brenda
CHEMBL233451 ChEMBL
C18694 KEGG Ligand
DTXSID5032529 EPA CompTox Dashboard
J11.113I Nikkaji
A25P3CP5S7 FDA SRS
81892 ChEBI
The data in this table is sourced from UniChem at EBI.