Dataset

Bromadiolone; LC-ESI-Q; MS; NEG; 75 V

This MassBank record with Accession MSBNK-Waters-WA001331 contains the MS mass spectrum of Bromadiolone with the InChIkey OWNRRUFOJXFKCU-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2
SMILES C(C=1C(c(c5)cccc5)CC(O)c(c4)ccc(c4)c(c3)ccc(Br)c3)(=O)Oc(c2)c(ccc2)C1O
InChI Key OWNRRUFOJXFKCU-UHFFFAOYSA-N
Molecular Formula C30H23BrO4
Exact Mass 526.078 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001331
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MetadataPublished 2016-01-19
Related Molecule
  • 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1165553 ChEMBL
    C18596 KEGG Ligand
    J2FR050NM5 FDA SRS
    J20.246K Nikkaji
    DTXSID9032589 EPA CompTox Dashboard
    81855 ChEBI
    54680085 PubChem
    16407798 PubChem: Thomson Pharma
    28772-56-7 ACToR
    PD069338 ProbesDrugs
    510736 eMolecules
    8732 Brenda
    CB3756243 ChemicalBook
    MTBLC81855 Metabolights
    SCHEMBL433993 SureChEMBL
    The data in this table is sourced from UniChem at EBI.