Dataset

Orotic acid; LC-ESI-ITFT; MS2; CE: 40; [M-H]-

This MassBank record with Accession MSBNK-mFam-MC20_000800 contains the MS2 mass spectrum of Orotic acid with the InChIkey PXQPEWDEAKTCGB-UHFFFAOYSA-N.

Chemical Information

Molecular Image
InChI InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
SMILES OC(=O)C1=CC(=O)NC(=O)N1
InChI Key PXQPEWDEAKTCGB-UHFFFAOYSA-N
Molecular Formula C5H4N2O4
Exact Mass 156.017 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-mFam-MC20_000800
Version
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Maintainer
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MetadataPublished 2023-03-08
Related Molecule
  • 2,4-dioxo-1H-pyrimidine-6-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB02262 drugbank
    CHEBI:16742 chebi
    ORO rcsb_pdb
    CHEMBL1235017 chembl
    185887 surechembl
    20865 surechembl
    967 pubchem
    61H4T033E5 fdasrs
    4690 gtopdb
    PD001471 probes_and_drugs
    OROTAC CCDC
    12642 brenda
    163082 brenda
    446 brenda
    68893 brenda
    ORO pdbe
    HMDB0000226 hmdb
    DTXSID0025814 comptox
    NCT01620268 clinicaltrials
    FDB031072 foodb
    Molport-000-145-888 molport
    Molport-000-844-772 molport
    3402 drugcentral
    The data in this table is sourced from UniChem at EBI.