Dataset

3-Desmethyltrimethoprim; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ01154351 contains the MS2 mass spectrum of 3-Desmethyltrimethoprim with the InChIkey HWBPOLWLLFXEJY-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)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(=C1OC)O)CC2=CN=C(N=C2N)N
InChI Key HWBPOLWLLFXEJY-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-EQ01154351
Version
Author
Maintainer
Language
MetadataPublished 2024-05-08
Related Molecule
  • 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J516.947J Nikkaji
    DTXSID10511435 EPA CompTox Dashboard
    RY09Z6E3O8 FDA SRS
    SCHEMBL5657770 SureChEMBL
    186190 ChEBI
    12849769 PubChem
    The data in this table is sourced from UniChem at EBI.