2P-39 PDF
Method for the compound estimation of conjugates in non-targeted metabolomics
Conjugates of bioactive substance are found as urinary metabolite. Qualitative analysis based on collision induced dissociation with high mass accuracy is major approach for detection and structural analysis of these conjugates. In non-target analysis, the lack of information about conjugates makes difficult to estimate compound structure of conjugate. Therefore, we tried to develop approach for compound estimation of conjugate including database searching for deconjugate form of conjugate, automatic assignment of spectrum, and in silico prediction of conjugate. We assessed our protocol by annotating a benchmark dataset, commercially available glucuronide conjugate, urinary metabolites derived from green tea.