Dataset

Warfarin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]-

This MassBank record with Accession MSBNK-UFZ-UF404251 contains the MS2 mass spectrum of Warfarin with the InChIkey PJVWKTKQMONHTI-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
SMILES CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O
InChI Key PJVWKTKQMONHTI-UHFFFAOYSA-N
Molecular Formula C19H16O4
Exact Mass 308.105 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UFZ-UF404251
Version
Author
Maintainer
Language
MetadataPublished 2017-01-05
Related Molecule
  • 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00682 drugbank
    CHEBI:87732 chebi
    CHEMBL1464 chembl
    29400364 surechembl
    3689 surechembl
    54678486 pubchem
    5Q7ZVV76EI fdasrs
    6853 gtopdb
    PD001720 probes_and_drugs
    132281 brenda
    719 brenda
    75367 brenda
    75368 brenda
    78827 brenda
    HMDB0001935 hmdb
    374891 bindingdb
    374892 bindingdb
    374893 bindingdb
    374894 bindingdb
    377192 bindingdb
    50377864 bindingdb
    50638674 bindingdb
    50638675 bindingdb
    50638677 bindingdb
    50638678 bindingdb
    50638679 bindingdb
    50638683 bindingdb
    50638685 bindingdb
    50652694 bindingdb
    50754111 bindingdb
    51033404 bindingdb
    51036130 bindingdb
    51323422 bindingdb
    51451314 bindingdb
    51565177 bindingdb
    2847 drugcentral
    The data in this table is sourced from UniChem at EBI.