Dataset

Pyrimethamine

This MassBank record with Accession MSBNK-Fiocruz-FIO00289 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-FIO00289
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:43:13.359450
MetadataModified	2024-01-11T16:43:13.590080
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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