Dataset

Warfarin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU241501 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-Athens_Univ-AU241501
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Author
Maintainer
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MetadataPublished 2019-05-31
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
    warfarin DailyMed
    HMDB0001935 Human Metabolome Database
    719 Brenda
    78827 Brenda
    75368 Brenda
    75367 Brenda
    132281 Brenda
    MCULE-1618253893 Mcule
    54678486 PubChem
    14825580 PubChem: Thomson Pharma
    PD001720 ProbesDrugs
    DB00682 DrugBank
    81-81-2 ACToR
    SCHEMBL3689 SureChEMBL
    LSM-1405 LINCS
    WARFARIN DailyMed
    50343352 BindingDB
    WARFARIN POTASSIUM rxnorm
    COUMADIN rxnorm
    WARFARIN rxnorm
    JANTOVEN rxnorm
    APO-WARFARIN clinicaltrials
    JANTOVEN clinicaltrials
    COUMADIN clinicaltrials
    WARFARIN clinicaltrials
    WARFARIN POTASSIUM clinicaltrials
    WARFARIN SODIUM clinicaltrials
    ATHROMBIN-K clinicaltrials
    5Q7ZVV76EI FDA SRS
    87732 ChEBI
    DTXSID5023742 EPA CompTox Dashboard
    2847 DrugCentral
    6853 Guide to Pharmacology
    J3.862H Nikkaji
    WARFARIN SODIUM rxnorm
    510315 eMolecules
    CHEMBL1464 ChEMBL
    C01541 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.