Dataset

Pyrimethamine

This MassBank record with Accession MSBNK-Fiocruz-FIO00291 contains the MS2 mass spectrum of Pyrimethamine with the InChIkey WKSAUQYGYAYLPV-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
SMILES	CCc(n2)c(c(N)nc(N)2)c(c1)ccc(Cl)c1
InChI Key	WKSAUQYGYAYLPV-UHFFFAOYSA-N
Molecular Formula	C12H13ClN4
Exact Mass	248.083 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-Fiocruz-FIO00291
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:35:01.979676
MetadataModified	2024-01-11T16:35:02.148558
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
pyrimethamine	DailyMed
761	Brenda
13930	Brenda
HMDB0014350	Human Metabolome Database
CB8461315	ChemicalBook
4993	PubChem
SCHEMBL25129	SureChEMBL
PA451193	PharmGKB
58-14-0	ACToR
15221150	PubChem: Thomson Pharma
LSM-3967	LINCS
Z3614QOX8W	FDA SRS
PD001771	ProbesDrugs
Pyrimethamine	Selleck
511729	eMolecules
SAM002554921	NIH Clinical Collection
CHEMBL36	ChEMBL
8673	ChEBI
CP6	PDBe
C07391	KEGG Ligand
22395175	PubChem: Drugs of the Future
DB00205	DrugBank
4800	Guide to Pharmacology
J4.589F	Nikkaji
MUFMAB	CCDC
ZINC000000057464	ZINC
2332	DrugCentral
DTXSID9021217	EPA CompTox Dashboard
PYRIMETHAMINE	DailyMed
239402	Brenda
HY-18062	MedChemExpress
PYRIMETHAMINE	clinicaltrials
DARAPRIM	clinicaltrials
PYRIMETHAMINE	rxnorm
DARAPRIM	rxnorm
18512	BindingDB
The data in this table is sourced from UniChem at EBI.