Dataset

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

This MassBank record with Accession MSBNK-Eawag-EQ01094307 contains the MS2 mass spectrum of Flocoumafen with the InChIkey KKBGNYHHEIAGOH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2
SMILES C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F
InChI Key KKBGNYHHEIAGOH-UHFFFAOYSA-N
Molecular Formula C33H25F3O4
Exact Mass 542.170 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-EQ01094307
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MetadataPublished 2023-06-16
Related Molecule
  • 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:81894 chebi
    CHEMBL5414517 chembl
    29387562 surechembl
    53492 surechembl
    54698175 pubchem
    PD219235 probes_and_drugs
    HMDB0252308 hmdb
    Molport-027-720-946 molport
    The data in this table is sourced from UniChem at EBI.