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Updated: Sep 23, 2026

Annotation of Plant Gene Function via Combined Genomics, Metabolomics and Informatics
Published on: June 17, 2012
Strategies for structural annotation of food-derived flavonoids based on biosynthetic networks and mass spectrometry
Huilin Shi1, Mengda Yang1, Ning An1
1College of Smart Agriculture (Research Institute), Xinjiang University, Urumqi 830017, China.
Abstract:
Plant flavonoids possess diverse structures and broad bioactivities, making reliable structural annotation essential for evaluating their nutritional and health effects. However, conventional LC-HRMS workflows depend heavily on empirical fragment interpretation, resulting in low throughput and substantial subjectivity. This review presents a tailored annotation framework that integrates flavonoid biosynthesis with Q-TOF MS fragmentation behavior. It maps enzyme-induced structural changes to characteristic mass shifts and fragmentation patterns, thereby linking biochemical mechanisms with mass spectrometric behavior. The review also evaluates the limitations of this dual-track strategy, including uncertainty in mass spectral data and interference from non-enzymatic transformations during food processing. In addition, emerging cheminformatics approaches, including molecular networking and computer-assisted spectral prediction, are critically assessed regarding their data requirements, applicability, and limitations in complex food matrices. Overall, this review provides a systematic and objective methodological reference for improving the structural annotation of food-derived flavonoids and supporting more confident food-related metabolomic investigations.
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