Dataset

Hippuric acid

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P100101_FB57 contains the MS2 mass spectrum of Hippuric acid with the InChIkey QIAFMBKCNZACKA-UHFFFAOYSA-N.

Chemical Info

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
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_P100101_FB57
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:32:26.122529
MetadataModified 2024-01-11T09:32:26.291472
MetadataPublished 2021-12-23
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
478735 eMolecules
15646 Brenda
44567 Brenda
MTBLC18089 Metabolights
141336 Brenda
18089 ChEBI
CB0483177 ChemicalBook
GZB PDBe
HMDB0000714 Human Metabolome Database
11903 Brenda
3208 Brenda
2828 Brenda
1204 Brenda
6000 Brenda
SCHEMBL7486 SureChEMBL
464 PubChem
10008879 NMRShiftDB
MCULE-2214602350 Mcule
PD014558 ProbesDrugs
DB16842 DrugBank
TE0865N2ET FDA SRS
15291682 PubChem: Thomson Pharma
495-69-2 ACToR
140480-84-8 ACToR
ZINC000006344064 ZINC
DTXSID9046073 EPA CompTox Dashboard
HY-W016562 MedChemExpress
50009999 BindingDB
J1.562H Nikkaji
244412 Brenda
HIPPURIC ACID rxnorm
HIPPAC CCDC
CHEMBL461 ChEMBL
C01586 KEGG Ligand
The data in this table is sourced from UniChem at EBI.