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
    15442346 PubChem: Thomson Pharma
    SCHEMBL248638 SureChEMBL
    10423570 PubChem
    ZINC000013760474 ZINC
    DTXSID90877223 EPA CompTox Dashboard
    CHEMBL1181 ChEMBL
    N775B87UF5 FDA SRS
    50404462 BindingDB
    J516.948H Nikkaji
    The data in this table is sourced from UniChem at EBI.