Dataset

Pentoxifylline; LC-ESI-QTOF; MS2; 30 V

This MassBank record with Accession MSBNK-BAFG-CSL2311094285 contains the MS2 mass spectrum of Pentoxifylline with the InChIkey BYPFEZZEUUWMEJ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
SMILES Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12
InChI Key BYPFEZZEUUWMEJ-UHFFFAOYSA-N
Molecular Formula C13H18N4O3
Exact Mass 278.138 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL2311094285
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MetadataPublished 2023-11-09
Related Molecule
  • 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00806 drugbank
    CHEBI:7986 chebi
    PNX rcsb_pdb
    CHEMBL628 chembl
    34039 surechembl
    4740 pubchem
    SD6QCT3TSU fdasrs
    PNX - Ideal conformer pdbe
    7095 gtopdb
    PD000975 probes_and_drugs
    JAKGEH CCDC
    138805 brenda
    209606 brenda
    HMDB0014944 hmdb
    Molport-001-823-263 molport
    2099 drugcentral
    10850 bindingdb
    The data in this table is sourced from UniChem at EBI.