Dataset

Esculetin; LC-ESI-QTOF; MS; POSITIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81210 contains the MS mass spectrum of Esculetin with the InChIkey ILEDWLMCKZNDJK-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
SMILES C1=CC(=O)OC2=CC(=C(C=C21)O)O
InChI Key ILEDWLMCKZNDJK-UHFFFAOYSA-N
Molecular Formula C9H6O4
Exact Mass 178.027 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-BML81210
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 6,7-dihydroxychromen-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:490095 chebi
    HFC rcsb_pdb
    CHEMBL244743 chembl
    24641 surechembl
    29569228 surechembl
    5281416 pubchem
    SM2XD6V944 fdasrs
    5180 gtopdb
    PD001534 probes_and_drugs
    ESCULT CCDC
    11109 brenda
    143377 brenda
    1533 brenda
    88168 brenda
    HFC - Ideal conformer pdbe
    HMDB0030819 hmdb
    Molport-000-709-311 molport
    34571 bindingdb
    The data in this table is sourced from UniChem at EBI.