Dataset

Scopoletin, Escopoletin, Methylesculetin, Scopoletol, Esculetin-6-methyl ether, 7-Hydroxy-5-methoxycoumarin, Murrayetin, 6-Methoxy-7-hydroxycoumarin, Chrysatropic acid, 7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one, Gelseminic acid, beta-Methylesculetin, 6-Methoxyumbelliferone, Scopoletine; LC-ESI-QQ; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS124807 contains the MS2 mass spectrum of Scopoletin, Escopoletin, Methylesculetin, Scopoletol, Esculetin-6-methyl ether, 7-Hydroxy-5-methoxycoumarin, Murrayetin, 6-Methoxy-7-hydroxycoumarin, Chrysatropic acid, 7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one, Gelseminic acid, beta-Methylesculetin, 6-Methoxyumbelliferone, Scopoletine with the InChIkey RODXRVNMMDRFIK-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
SMILES COC1=C(C=C2C(=C1)C=CC(=O)O2)O
InChI Key RODXRVNMMDRFIK-UHFFFAOYSA-N
Molecular Formula C10H8O4
Exact Mass 192.170 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-RIKEN_ReSpect-PS124807
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Maintainer
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MetadataPublished 2009-02-09
Related Molecule
  • 7-hydroxy-6-methoxychromen-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    T83 rcsb_pdb
    CHEMBL71851 chembl
    147702 surechembl
    29712325 surechembl
    5280460 pubchem
    KLF1HS0SXJ fdasrs
    CHEBI:17488 rhea
    PD001341 probes_and_drugs
    HXMCOU CCDC
    105224 brenda
    1357 brenda
    143805 brenda
    185295 brenda
    250859 brenda
    41117 brenda
    HMDB0034344 hmdb
    Molport-000-707-493 molport
    50156693 bindingdb
    The data in this table is sourced from UniChem at EBI.