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Tentative metabolite identification

Aim:

To identify the possible structure of metabolites produced in vitro and/or in vivo.

Procedure:

LC/MS (LC/MSn) is used for the structure elucidation of the metabolites. The structure of some metabolites can be identified unambiguously by the above-mentioned technique depending on many parameters (size of the molecule, presence and structure of different chemical moieties of the mother test item, metabolic transformation, fragmentation properties etc), while only tentative structure can be determined for a series of metabolites.

Both targeted and non-targeted metabolite search are applied for the best hit-rate of metabolites.

Alternating usage of a triple quadrupole and an ion trap mass spectrometer is our general approach for metabolite identification. LC/MS/MS, LC/MSn and scan modes like precursor ion scan, neutral loss scan etc. result in highly effective structure identification of the metabolites. Determination of the accurate mass can also be achieved. (The data of the chromatographic behavior of a metabolite especially when synthetic candidates are available can be helpful in the identification).

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