Dataset

Kynurenine; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00638 contains the MS2 mass spectrum of Kynurenine with the InChIkey YGPSJZOEDVAXAB-QMMMGPOBSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
SMILES OC(=O)C(N)CC(=O)c(c1)c(N)ccc1
InChI Key YGPSJZOEDVAXAB-QMMMGPOBSA-N
Molecular Formula C10H12N2O3
Exact Mass 208.085 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-FIO00638
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C00328 KEGG Ligand
    DB02070 DrugBank
    CHEMBL498416 ChEMBL
    57959 ChEBI
    16946 ChEBI
    KYN PDBe
    02JW4J5R44 FDA SRS
    HY-104026 MedChemExpress
    J208.656E Nikkaji
    50506041 BindingDB
    MCULE-9931264693 Mcule
    6971029 PubChem
    SCHEMBL20875 SureChEMBL
    ZINC000000895186 ZINC
    CB6142966 ChemicalBook
    2201 Brenda
    51735 Brenda
    106641 Brenda
    MTBLC57959 Metabolights
    MTBLC16946 Metabolights
    409 Brenda
    57959 Rhea
    HMDB0000684 Human Metabolome Database
    539847 eMolecules
    161166 PubChem
    60020398 NMRShiftDB
    16167593 PubChem: Thomson Pharma
    Lkynr Recon
    2922-83-0 ACToR
    PD008579 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.