A SIRIUS-Guided Integrative Modificomics and Oligosaccharidomics (SGIMO) strategy unveils bioactive modified...

Chinese rice wine (CRW), a traditional fermented beverage, has been reported to have cardiovascular protection, yet the corresponding bioactive components remain unclear. Here, a SIRIUS-Guided Integrative Modificomics and Oligosaccharidomics (SGIMO) strategy was developed to systematically profile metabolites. First, SIRIUS rapidly annotated 28 modified amino acid derivatives with six modification patterns. Modificomics further identified 420 potentially new modified peptides, featuring alkylation, esterification, pyroglutamylation and acetylation. Meanwhile, an in-house Automated Oligosaccharide Generator (AOG) was developed and identified 41 oligosaccharides with degrees of polymerization ranging from 2 to 10. Interestingly, the discovered modified metabolites were likely generated during fermentation. Among them, eight representative modified metabolites, verified with standards, reached concentrations of 1.36-14.82 μg/mL in CRW. Five representative pyroglutamylated peptides and one glycated amino acid exhibited cardiovascular-protective potential. The SGIMO strategy represents a valuable approach for future studies on fermented beverages, offering a powerful means to decode chemical diversity and discover health-promoting metabolites.