酚类化合物是植物中分布最广泛且具有重要生理功能的小分子次生代谢物，其结构的多样性、位置异构体的存在、标样的缺少及数据库的缺乏为其结构解析带来挑战。In-silico裂解技术的发展为酚类代谢物的深度结构解析提供了可能。已有报道未关注酚类位置异构体定性，且存在部分酚酸类衍生物、酰基化黄酮糖苷定性缺失等不全面问题。.前期实验发现特征碎片离子能量分辨曲线可以有效定性位置异构体。本项目拟通过多碰撞能MS/MS分析，探索与碰撞能相关的裂解特征，建立不同碰撞能诱导的酚类代谢物in-silico数据库；通过保留时间与结构相关性分析，探究不同亚类色谱保留特征；最后基于in-silico数据库和色谱保留特征，结合分子网络方法，建立从复杂植物样品中深度解析酚类代谢物及位置异构体的新方法。本研究提高了酚类代谢物定性的广度和深度，为酚类代谢通路及调控网络的深入研究提供理论基础和技术支撑。

Phenolic compounds are the most widely distributed small molecular secondary metabolites in plants with important physiological functions. The identification of them occurs some challenges because of the structural diversity, positional isomers, lack of standards and databases. The development of in-silico fragmentation technology makes it possible to deeply annotate structures of phenolic metabolites. Previous studies haven’t paied attention to positional isomers, and have some problems such as the lack of some phenolic acid derivatives and acylated flavonoid glycosides..In the previous experiments, the positional isomers could be distinguished by the energy-resolved fragmentation curves of the characteristic fragment ions with different collision energies. In the project, the fragmentation characteristics related to collision energy will be explored through MS/MS analysis with different collision energies, and a phenolic metabolites in-silico database will be established based on fragmentation characteristics with different collision energies. Then the chromatographic retention characteristics will be explored through correlation analysis of retention time and structure. Finally the deep annotation of phenolic secondary metabolites and isomers from complex plant samples will be developed based on the in-silico database and chromatographic retention characteristics, combining with molecular network method. The study will improve the breadth and depth of phenolic metabolites identification, which provides theoretical basis and technical support for the deep study of phenolic metabolic pathways and regulatory networks.