Dataset

Brodifacoum; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01094614 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-EQ01094614
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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
    CHEBI:81892 chebi
    CHEMBL233451 chembl
    29455095 surechembl
    435133 surechembl
    54680676 pubchem
    A25P3CP5S7 fdasrs
    10088 brenda
    Molport-003-933-629 molport
    50629253 bindingdb
    The data in this table is sourced from UniChem at EBI.