Dataset

Coumarin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00034 contains the MS2 mass spectrum of Coumarin with the InChIkey ZYGHJZDHTFUPRJ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
SMILES O=C(C=1)Oc(c2)c(ccc2)C1
InChI Key ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Molecular Formula C9H6O2
Exact Mass 146.037 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-Fiocruz-FIO00034
Version
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • chromen-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB04665 DrugBank
    COU PDBe
    CHEMBL6466 ChEMBL
    28794 ChEBI
    C05851 KEGG Ligand
    12342 BindingDB
    COUMARIN DailyMed
    COUMARIN rxnorm
    COUMARIN clinicaltrials
    HY-N0709 MedChemExpress
    COUMAR CCDC
    738 DrugCentral
    ZINC000000074709 ZINC
    J3.218B Nikkaji
    250629 Brenda
    DTXSID7020348 EPA CompTox Dashboard
    323 PubChem
    coumarin Atlas
    15321560 PubChem: Thomson Pharma
    coumarin Selleck
    91-64-5 ACToR
    coumarin Recon
    LSM-2519 LINCS
    A4VZ22K1WT FDA SRS
    PD002499 ProbesDrugs
    494397 eMolecules
    HMDB0001218 Human Metabolome Database
    6345 Brenda
    51215 Brenda
    MTBLC28794 Metabolights
    2835 Brenda
    coumarin DailyMed
    CB3112168 ChemicalBook
    MCULE-5433669098 Mcule
    10008786 NMRShiftDB
    SCHEMBL6252 SureChEMBL
    The data in this table is sourced from UniChem at EBI.