Dataset

Isonicotinic acid, INA, 4-Carboxypyridine, 4-Pyridinecarboxylic Acid, 4-Picolinic acid

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS026203 contains the MS2 mass spectrum of Isonicotinic acid, INA, 4-Carboxypyridine, 4-Pyridinecarboxylic Acid, 4-Picolinic acid with the InChIkey TWBYWOBDOCUKOW-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
SMILES	C1=CN=CC=C1C(=O)O
InChI Key	TWBYWOBDOCUKOW-UHFFFAOYSA-N
Molecular Formula	C6H5NO2
Exact Mass	123.111 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-RIKEN_ReSpect-PS026203
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T21:07:53.089093
MetadataModified	2024-01-11T21:07:53.250163
MetadataPublished	2009-02-09

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL1203	ChEMBL
C07446	KEGG Ligand
6032	ChEBI
ISNICA	CCDC
J4.559D	Nikkaji
S3V	PDBe
HY-I0736	MedChemExpress
DTXSID8020757	EPA CompTox Dashboard
ZINC000000158593	ZINC
221707	Brenda
29535	Brenda
107145	Brenda
51669	Brenda
9186	Brenda
HMDB0060665	Human Metabolome Database
CB1462924	ChemicalBook
145338	Brenda
88359	Brenda
20024	Brenda
MTBLC6032	Metabolights
523703	eMolecules
MCULE-4582819440	Mcule
30000650	NMRShiftDB
SCHEMBL1108	SureChEMBL
15140952	PubChem: Thomson Pharma
PD124116	ProbesDrugs
5922	PubChem
ISONICOTINIC ACID	clinicaltrials
DB16884	DrugBank
Y8SYN761TQ	FDA SRS
55-22-1	ACToR
The data in this table is sourced from UniChem at EBI.