Dataset

Hippuric acid

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81398 contains the MS mass spectrum of Hippuric acid with the InChIkey QIAFMBKCNZACKA-UHFFFAOYSA-N.

Chemical Info

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

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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-BML81398
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:27:42.131585
MetadataModified	2024-01-11T22:27:42.304715
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
ZINC000006344064	ZINC
50009999	BindingDB
HIPPURIC ACID	rxnorm
DTXSID9046073	EPA CompTox Dashboard
244412	Brenda
HY-W016562	MedChemExpress
CB0483177	ChemicalBook
18089	ChEBI
MTBLC18089	Metabolights
44567	Brenda
15646	Brenda
6000	Brenda
1204	Brenda
2828	Brenda
3208	Brenda
11903	Brenda
141336	Brenda
HMDB0000714	Human Metabolome Database
GZB	PDBe
SCHEMBL7486	SureChEMBL
MCULE-2214602350	Mcule
HIPPAC	CCDC
J1.562H	Nikkaji
10008879	NMRShiftDB
464	PubChem
PD014558	ProbesDrugs
DB16842	DrugBank
15291682	PubChem: Thomson Pharma
140480-84-8	ACToR
495-69-2	ACToR
TE0865N2ET	FDA SRS
478735	eMolecules
CHEMBL461	ChEMBL
C01586	KEGG Ligand
The data in this table is sourced from UniChem at EBI.