Dataset

3-Hydroxykynurenine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00655 contains the MS2 mass spectrum of 3-Hydroxykynurenine with the InChIkey VCKPUUFAIGNJHC-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)
SMILES OC(=O)C(N)CC(=O)c(c1)c(N)c(O)cc1
InChI Key VCKPUUFAIGNJHC-UHFFFAOYSA-N
Molecular Formula C10H12N2O4
Exact Mass 224.080 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-FIO00655
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MetadataPublished 2016-01-19
Related Molecule
  • 2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HMDB0000732 Human Metabolome Database
    MTBLC1547 Metabolights
    25244175 PubChem
    PD046007 ProbesDrugs
    89 PubChem
    3-hydroxy-DL-kynurenine Atlas
    SCHEMBL180582 SureChEMBL
    2147-61-7 ACToR
    CB61236011 ChemicalBook
    15196045 PubChem: Thomson Pharma
    606-14-4 ACToR
    80004432 NMRShiftDB
    539011 eMolecules
    CHEMBL442576 ChEMBL
    1547 ChEBI
    C02794 KEGG Ligand
    10834 Brenda
    27723548JL FDA SRS
    J16.831I Nikkaji
    CB6237699 ChemicalBook
    The data in this table is sourced from UniChem at EBI.