Dataset

Scopoletin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003274 contains the MS2 mass spectrum of Scopoletin 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 C(OC1=C(C(=C2C(=C1[H])C(=C(C(=O)O2)[H])[H])[H])O[H])([H])([H])[H]
InChI Key RODXRVNMMDRFIK-UHFFFAOYSA-N
Molecular Formula C10H8O4
Exact Mass 192.042 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003274
Version
Author
Maintainer
Language
MetadataPublished 2017-12-01
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
    50287952 bindingdb
    50379674 bindingdb
    50379680 bindingdb
    50379687 bindingdb
    50601297 bindingdb
    50601313 bindingdb
    50986897 bindingdb
    51049838 bindingdb
    51049842 bindingdb
    51049868 bindingdb
    51049890 bindingdb
    51049922 bindingdb
    51049935 bindingdb
    51090388 bindingdb
    51310574 bindingdb
    51310579 bindingdb
    51310597 bindingdb
    51372427 bindingdb
    51372464 bindingdb
    Molport-000-707-493 molport
    The data in this table is sourced from UniChem at EBI.