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
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • 7-hydroxy-6-methoxychromen-2-one
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    Measurement Technique liquid chromatography-mass spectrometry
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    Data-Source Molecule ID Data-Source
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    CB5265273 ChemicalBook
    MTBLC17488 Metabolights
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    105224 Brenda
    143805 Brenda
    41117 Brenda
    MCULE-6077230919 Mcule
    17488 ChEBI
    SCHEMBL147702 SureChEMBL
    5280460 PubChem
    KLF1HS0SXJ FDA SRS
    T83 PDBe
    PD001341 ProbesDrugs
    60020138 NMRShiftDB
    LSM-6694 LINCS
    92-61-5 ACToR
    14797350 PubChem: Thomson Pharma
    531435 eMolecules
    CHEMBL71851 ChEMBL
    C01752 KEGG Ligand
    J4.658B Nikkaji
    DTXSID0075368 EPA CompTox Dashboard
    250859 Brenda
    ZINC000000057733 ZINC
    HXMCOU CCDC
    HY-N0342 MedChemExpress
    50156693 BindingDB
    The data in this table is sourced from UniChem at EBI.