Dataset

Psoralen; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA000846 contains the MS2 mass spectrum of Psoralen with the InChIkey ZCCUUQDIBDJBTK-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
SMILES O=C1OC2=CC3=C(C=CO3)C=C2C=C1
InChI Key ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Molecular Formula C11H6O3
Exact Mass 186.032 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA000846
Version
Author
Maintainer
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MetadataPublished 2019-07-31
Related Molecule
  • furo[3,2-g]chromen-7-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB18665 drugbank
    CHEMBL164660 chembl
    17835 surechembl
    29503678 surechembl
    6199 pubchem
    KTZ7ZCN2EX fdasrs
    CHEBI:27616 rhea
    PD012057 probes_and_drugs
    FURCOU CCDC
    246262 brenda
    7604 brenda
    HMDB0034272 hmdb
    Molport-001-741-377 molport
    50331544 bindingdb
    The data in this table is sourced from UniChem at EBI.