Dataset

4-Desmethyltrimethoprim; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01154407 contains the MS2 mass spectrum of 4-Desmethyltrimethoprim with the InChIkey HPOCGNHBIFZCAN-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
SMILES COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N
InChI Key HPOCGNHBIFZCAN-UHFFFAOYSA-N
Molecular Formula C13H16N4O3
Exact Mass 276.122 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-EQ01154407
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MetadataPublished 2024-05-08
Related Molecule
  • 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1181 chembl
    248638 surechembl
    10423570 pubchem
    N775B87UF5 fdasrs
    PD207014 probes_and_drugs
    Molport-046-427-023 molport
    50404462 bindingdb
    The data in this table is sourced from UniChem at EBI.