Dataset

Pyrimethamine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01074803 contains the MS2 mass spectrum of Pyrimethamine with the InChIkey WKSAUQYGYAYLPV-UHFFFAOYSA-N.

Chemical Information

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 CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=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-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01074803
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MetadataPublished 2024-06-14
Related Molecule
  • 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00205 drugbank
    CHEBI:8673 chebi
    CP6 rcsb_pdb
    CHEMBL36 chembl
    25129 surechembl
    29381161 surechembl
    4993 pubchem
    CP6 - Ideal conformer pdbe
    4800 gtopdb
    PD001771 probes_and_drugs
    MUFMAB CCDC
    13930 brenda
    239402 brenda
    761 brenda
    Z3614QOX8W fdasrs
    HMDB0014350 hmdb
    Molport-001-783-655 molport
    2332 drugcentral
    18512 bindingdb
    The data in this table is sourced from UniChem at EBI.