Dataset

Niacin

This MassBank record with Accession MSBNK-Fiocruz-FIO00518 contains the MS2 mass spectrum of Niacin with the InChIkey PVNIIMVLHYAWGP-UHFFFAOYSA-N.

InChI	InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
SMILES	OC(=O)c(c1)cncc1
InChI Key	PVNIIMVLHYAWGP-UHFFFAOYSA-N
Molecular Formula	C6H5NO2
Exact Mass	123.032 g/mol

Data and Resources

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00518
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:41:56.144715
MetadataModified	2024-01-11T16:41:56.329321
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
NIACIN	DailyMed
23515	BindingDB
NIACIN	rxnorm
NIASPAN	rxnorm
NIACIN	clinicaltrials
NIACOR	clinicaltrials
WAMPOCAP	clinicaltrials
NIASPAN	clinicaltrials
NICOTINIC ACID	clinicaltrials
NICOLAR	clinicaltrials
HY-B0143	MedChemExpress
J2.809F	Nikkaji
NICOAC	CCDC
NIACOR	rxnorm
DTXSID1020932	EPA CompTox Dashboard
117629482	PubChem
ZINC000000001795	ZINC
2835	DrugCentral
NIO	PDBe
87550957	PubChem: Drugs of the Future
C00253	KEGG Ligand
DB00627	DrugBank
CHEMBL573	ChEMBL
1588	Guide to Pharmacology
15940	ChEBI
SAM002554917	NIH Clinical Collection
1594	Guide to Pharmacology
51559	Brenda
1282	Brenda
43365	Brenda
CB0276607	ChemicalBook
niacin	DailyMed
143710	Brenda
50899	Brenda
43567	Brenda
221654	Brenda
MTBLC15940	Metabolights
11184	Brenda
HMDB0001488	Human Metabolome Database
171408	Brenda
107144	Brenda
145298	Brenda
45153	Brenda
1029	Brenda
28295293	eMolecules
503323	eMolecules
938	PubChem
PD001840	ProbesDrugs
2679MF687A	FDA SRS
SCHEMBL16147135	SureChEMBL
nicotinic acid	Atlas
15146539	PubChem: Thomson Pharma
123574-58-3	ACToR
59-67-6	ACToR
PA450617	PharmGKB
Niacin(Nicotinic-acid)	Selleck
LSM-4676	LINCS
MCULE-3788394698	Mcule
SCHEMBL1433	SureChEMBL
20027733	NMRShiftDB
The data in this table is sourced from UniChem at EBI.