Dataset

Pyrimethamine

This MassBank record with Accession MSBNK-Fiocruz-FIO00287 contains the MS2 mass spectrum of Pyrimethamine with the InChIkey WKSAUQYGYAYLPV-UHFFFAOYSA-N.

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00287
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:40:05.155196
MetadataModified 2024-01-11T16:40:05.325586
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.