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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.

Includes three workflows which will cover all your needs: Derivatization for the study of the chemistry of your compound, Chemical Monitoring for 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


[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
EurJOC., 2017, 47, pp 7122-7126

[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.