Dataset

Hippuric acid; LC-ESI-QTOF; MS; NEGATIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81396 contains the MS mass spectrum of Hippuric acid with the InChIkey QIAFMBKCNZACKA-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
SMILES C1=CC=C(C=C1)C(=O)NCC(=O)O
InChI Key QIAFMBKCNZACKA-UHFFFAOYSA-N
Molecular Formula C9H9NO3
Exact Mass 179.058 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML81396
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Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 2-benzamidoacetic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HIPPURIC ACID rxnorm
    HY-W016562 MedChemExpress
    244412 Brenda
    50009999 BindingDB
    J1.562H Nikkaji
    HIPPAC CCDC
    DTXSID9046073 EPA CompTox Dashboard
    18089 ChEBI
    CHEMBL461 ChEMBL
    C01586 KEGG Ligand
    MCULE-2214602350 Mcule
    10008879 NMRShiftDB
    SCHEMBL7486 SureChEMBL
    44567 Brenda
    6000 Brenda
    15646 Brenda
    1204 Brenda
    2828 Brenda
    3208 Brenda
    11903 Brenda
    141336 Brenda
    HMDB0000714 Human Metabolome Database
    GZB PDBe
    CB0483177 ChemicalBook
    ZINC000006344064 ZINC
    MTBLC18089 Metabolights
    478735 eMolecules
    464 PubChem
    PD014558 ProbesDrugs
    DB16842 DrugBank
    15291682 PubChem: Thomson Pharma
    140480-84-8 ACToR
    495-69-2 ACToR
    TE0865N2ET FDA SRS
    The data in this table is sourced from UniChem at EBI.