Dataset

Aristolochic acid C; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR304742 contains the MS2 mass spectrum of Aristolochic acid C with the InChIkey NBFGYDJKTHENDP-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20)
SMILES OC(=O)C1=CC2=C(OCO2)C2=C3C=C(O)C=CC3=CC(=C12)N(=O)=O
InChI Key NBFGYDJKTHENDP-UHFFFAOYSA-N
Molecular Formula C16H9NO7
Exact Mass 327.248 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-RIKEN-PR304742
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MetadataPublished 2019-03-28
Related Molecule
  • 10-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL603494 ChEMBL
    DTXSID00197540 EPA CompTox Dashboard
    HY-N1450 MedChemExpress
    50306858 BindingDB
    165274 PubChem
    60145895 NMRShiftDB
    PD056719 ProbesDrugs
    14752992 PubChem: Thomson Pharma
    194151 ChEBI
    4849-90-5 ACToR
    MTBLC194151 Metabolights
    32452573 eMolecules
    ZINC000002506675 ZINC
    CB2300218 ChemicalBook
    The data in this table is sourced from UniChem at EBI.