Dataset

Brodifacoum; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01094616 contains the MS2 mass spectrum of Brodifacoum with the InChIkey VEUZZDOCACZPRY-UHFFFAOYSA-N.

Chemical Information

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-EQ01094616
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MetadataPublished 2023-06-16
Related Molecule
  • 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one
    • 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.