Dataset

Xanthurenic acid; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00667 contains the MS2 mass spectrum of Xanthurenic acid with the InChIkey FBZONXHGGPHHIY-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
SMILES OC(=O)c(c1)nc(c(O)2)c(ccc2)c(O)1
InChI Key FBZONXHGGPHHIY-UHFFFAOYSA-N
Molecular Formula C10H7NO4
Exact Mass 205.038 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-Fiocruz-FIO00667
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MetadataPublished 2016-01-19
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL312535 ChEMBL
    C02470 KEGG Ligand
    HY-W014666 MedChemExpress
    30511 Brenda
    4KL PDBe
    50113313 BindingDB
    J8.600B Nikkaji
    ZOZSAI CCDC
    DTXSID90207728 EPA CompTox Dashboard
    CB7180163 ChemicalBook
    5699 PubChem
    60023523 NMRShiftDB
    PD001598 ProbesDrugs
    58LAB1BG8J FDA SRS
    14822351 PubChem: Thomson Pharma
    SCHEMBL379760 SureChEMBL
    10072 ChEBI
    59-00-7 ACToR
    533336 eMolecules
    51381 Brenda
    MTBLC10072 Metabolights
    ZINC000008738372 ZINC
    4289 Brenda
    HMDB0000881 Human Metabolome Database
    MCULE-1038310399 Mcule
    The data in this table is sourced from UniChem at EBI.