Dataset

Coumarin; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01366 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 C1=CC=C2C(=C1)C=CC(=O)O2
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-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML01366
Version
Author
Maintainer
Language
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
    CHEBI:28794 chebi
    COU rcsb_pdb
    CHEMBL6466 chembl
    1038138 surechembl
    29385611 surechembl
    3441294 surechembl
    6252 surechembl
    323 pubchem
    A4VZ22K1WT fdasrs
    PD002499 probes_and_drugs
    COUMAR CCDC
    182343 brenda
    250629 brenda
    2835 brenda
    51215 brenda
    6345 brenda
    COU - Ideal conformer pdbe
    HMDB0001218 hmdb
    Molport-000-881-054 molport
    738 drugcentral
    12342 bindingdb
    The data in this table is sourced from UniChem at EBI.