Genome-scale metabolomics analysis is increasingly used for pathway and function dis-covery in the post-genomics era.The great potential offered by developed mass spectrometry(MS)-based technologies has been hindered,since only a small portion of detected metabolites were iden-tifiable so far.To address the critical issue of low identification coverage in metabolomics,we adopted a deep metabolomics analysis strategy by integrating advanced algorithms and expanded reference databases.The experimental reference spectra and in silico reference spectra were adopted to facilitate the structural annotation.To further characterize the structure of metabolites,two approaches were incorporated into our strategy,i.e.,structural motif search combined with neutral loss scanning and metabolite association network.Untargeted metabolomics analysis was performed on 150 rice cultivars using ultra-performance liquid chromatography coupled with quadrupole-Orbitrap MS.Consequently,a total of 1939 out of 4491 metabolite features in the MS/MS spectral tag(MS2T)library were annotated,representing an extension of annotation coverage by an order of magnitude in rice.The differential accumulation patterns of flavonoids between indica and japon-ica cultivars were revealed,especially O-sulfated flavonoids.A series of closely-related flavonolignans were characterized,adding further evidence for the crucial role of tricin-oligolignols in lignification.Our study provides an important protocol for exploring phytochemical diversity in other plant species.

Xuetong Li;Hongxia Zhou;Ning Xiao;Xueting Wu;Yuanhong Shan;Longxian Chen;Cuiting Wang;Zixuan Wang;Jirong Huang;Aihong Li;Xuan Li

CAS Key Laboratory of Synthetic Biology/National Center for Gene Research,CAS Center for Excellence in Molecular Plant Sciences/Institute of Plant Physiology and Ecology,Chinese Academy of Sciences,Shanghai 200032,China;University of Chinese Academy of Sciences,Beijing 100049,China;Lixiahe Agricultural Research Institute of Jiangsu Province,Yangzhou 225007,China;Shanghai Key Laboratory of Plant Molecular Sciences,College of Life Sciences,Shanghai Normal University,Shanghai 200234,China

基因组蛋白质组与生物信息学报（英文版）

[1]Xuetong Li;Hongxia Zhou;Ning Xiao;Xueting Wu;Yuanhong Shan;Longxian Chen;Cuiting Wang;Zixuan Wang;Jirong Huang;Aihong Li;Xuan Li-.Expanding the Coverage of Metabolic Landscape in Cultivated Rice with Integrated Computational Approaches)[J].基因组蛋白质组与生物信息学报（英文版）,2022(04):702-714

tifiable,MS2T,japon,flavonolignans,tricin,oligolignols

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