Dataset

Gentisic acid

This MassBank record with Accession MSBNK-Waters-WA000503 contains the MS mass spectrum of Gentisic acid with the InChIkey WXTMDXOMEHJXQO-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
SMILES	Oc(c1)cc(C(O)=O)c(O)c1
InChI Key	WXTMDXOMEHJXQO-UHFFFAOYSA-N
Molecular Formula	C7H6O4
Exact Mass	154.027 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000503
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:45:54.062632
MetadataModified	2024-01-11T22:45:54.234763
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
PD002127	ProbesDrugs
221726	Brenda
VP36V95O3T	FDA SRS
LSM-19031	LINCS
3469	PubChem
SCHEMBL3690	SureChEMBL
15265062	PubChem: Thomson Pharma
490-79-9	ACToR
10009263	NMRShiftDB
J6.046A	Nikkaji
BESKAL	CCDC
MCULE-7171470745	Mcule
CB5853669	ChemicalBook
HMDB0000152	Human Metabolome Database
482486	eMolecules
21610	Brenda
6417	Brenda
MTBLC17189	Metabolights
2065	Brenda
3260	DrugCentral
DTXSID4060078	EPA CompTox Dashboard
HY-W001179	MedChemExpress
GENTISIC ACID	rxnorm
ZINC000000001507	ZINC
50335808	BindingDB
GTQ	PDBe
17189	ChEBI
CHEMBL1461	ChEMBL
C00628	KEGG Ligand
The data in this table is sourced from UniChem at EBI.