Dataset

Oxolinic acid

This MassBank record with Accession MSBNK-Athens_Univ-AU103405 contains the MS2 mass spectrum of Oxolinic acid with the InChIkey KYGZCKSPAKDVKC-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)
SMILES	CCn1cc(c(=O)c2c1cc3c(c2)OCO3)C(=O)O
InChI Key	KYGZCKSPAKDVKC-UHFFFAOYSA-N
Molecular Formula	C13H11NO5
Exact Mass	261.064 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-Athens_Univ-AU103405
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:47:02.677878
MetadataModified	2024-01-11T09:47:02.813917
MetadataPublished	2015-09-22

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CB8177186	ChemicalBook
DB13627	DrugBank
4550	Brenda
ZINC000000001875	ZINC
2024	DrugCentral
DTXSID1021089	EPA CompTox Dashboard
HY-B1002	MedChemExpress
OXOLINIC ACID	rxnorm
DAHWEO	CCDC
4628	PubChem
PD002639	ProbesDrugs
L0A22B22FT	FDA SRS
15197066	PubChem: Thomson Pharma
14698-29-4	ACToR
SCHEMBL24445	SureChEMBL
LSM-5811	LINCS
MCULE-2131347036	Mcule
10018391	NMRShiftDB
J8.514F	Nikkaji
HMDB0255996	Human Metabolome Database
CB12727272	ChemicalBook
C11342	KEGG Ligand
CHEMBL416755	ChEMBL
138856	ChEBI
OXI	PDBe
474328	eMolecules
The data in this table is sourced from UniChem at EBI.