Dataset

Coumatetralyl; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ01094556 contains the MS2 mass spectrum of Coumatetralyl with the InChIkey ULSLJYXHZDTLQK-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2
SMILES C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O
InChI Key ULSLJYXHZDTLQK-UHFFFAOYSA-N
Molecular Formula C19H16O3
Exact Mass 292.110 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-EQ01094556
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MetadataPublished 2023-06-16
Related Molecule
  • 4-hydroxy-3-(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
    C16806 KEGG Ligand
    HMDB0250496 Human Metabolome Database
    CHEMBL3184636 ChEMBL
    J3.723K Nikkaji
    80742 ChEBI
    NWK4HW86A8 FDA SRS
    DTXSID8041799 EPA CompTox Dashboard
    54678504 PubChem
    15443345 PubChem: Thomson Pharma
    5836-29-3 ACToR
    2725441 eMolecules
    SCHEMBL137261 SureChEMBL
    37555 Brenda
    The data in this table is sourced from UniChem at EBI.