MassChemSite

Enhance organic synthesis productivity

MassChemSite is a software dedicated to the structure elucidation of organic molecules produced in chemical reactions based on High Resolution Mass Spectroscopy (HRMS). The application field of MassChemSite is variated: C-H functionalization synthesis, Forced Degradation studies, Agroscience, by-products identification, targeted analysis…

The new 3.0 version includes three workflows which will cover all your needs: Derivatization for the study of the chemistry of your compound, Chemical Monitoring for an enhanced targeted analysis and the new Reaction Tracking to handle by-product identification.

The approach consist in the interpretation of Liquid Chromatography in tandem with Mass Spectroscopy (LC-MS) data in order to identify chromatographic peaks related to the compound of interest and the suggestions of chemical structures compatible with the MS data. The application scope of the software are both small molecules and peptides until 5.000 in molecular weight.

The development of the final commercially available product was co-financed by FEDER (Fons Europeu de desenvolupament regional) and the Generalitat de Catalunya via Acció.

 

To request a copy of MassChemsite, visit Molecular Discovery site.

 

References

  1. Enabling Efficient Late Stage Functionalization of Drug-Like Molecules with LC-MS and Reaction Driven Data Processing. Yao H, Liu Y, Tyagarajan S, Streckfuss E, Reibarkh M, Chen K, Zamora I, Fontaine F, Goracci L, Helmy R, Bateman KP, Krska SW, Eur JOC, DOI: 10.1002/ejoc.201701573
  2. Degradation studies of dimethachlor in soils and water by UHPLC-HRMS: putative elucidation of unknown metabolites. López-Ruiz R; Romero-González R; Ortega-Carrasco E; Martínez Vidal JL; Garrido Frenich A, Pest. Manag. Sci. 2020, 76(2), 721-729.
  3. Dissipation kinetic studies of fenamidone and propamocarb in vegetables under greenhouse conditions using liquid and gas chromatography coupled to high-resolution mass spectrometry López-Ruiz R; Romero-González R; Serra B; Garrido Frenich A, Chemosphere 2019, 226, 36-46.
  4. Dissipation studies of famoxadone in vegetables under greenhouse conditions using liquid chromatography coupled to high-resolution mass spectrometry: putative elucidation of a new metabolite. López-Ruiz R; Romero-González R; Ortega-Carrasco E; Garrido Frenich A, J. Sci. Food Agri. 2019, 99(12), 5368-5376
  5. Understanding the Metabolism of Proteolysis Targeting Chimeras (PROTACs): The Next Step toward Pharmaceutical Application. Goracci L; Desantis J; Valeri A; Castellani B; Eleuteri M; Cruciani G, Journal of Medicinal Chemistry, 2020, 63(20), 11615–11638.