Deep Annotation of Hydroxycinnamic Acid Amides in Plants Based on Ultra-High-Performance Liquid Chromatography-High-Resolution Mass Spectrometry and Its In Silico Database

doi:10.1021/acs.analchem.8b03654

	Deep Annotation of Hydroxycinnamic Acid Amides in Plants Based on Ultra-High-Performance Liquid Chromatography-High-Resolution Mass Spectrometry and Its In Silico Database
	Sun, Xiaoshan 1,2; Ye, Yaorui 1; Xu, Guowang 1; Li, Zaifang 1,2; Lu, Xin 1; Zhao, Chunxia 1; Zhao, Xinjie 1; Xia, Yueyi 1,2; Xie, Wenyan 3
刊名	ANALYTICAL CHEMISTRY
	2018-12-18
卷号	90 期号:24 页码:14321-14330
ISSN号	0003-2700
DOI	10.1021/acs.analchem.8b03654
通讯作者	Lu, Xin(luxin001@dicp.ac.cn) ; Xu, Guowang(xugw@dicp.ac.cn)
英文摘要	Hydroxycinnamic acid amides (HCAAs), diversely distributed secondary metabolites in plants, play essential roles in plant growth and developmental processes. Most current approaches can be used to analyze a few known HCAAs in a given plant. A novel method for comprehensive detection of plant HCAAs is urgently needed. In this study, a deep annotation method of HCAAs was proposed on the basis of ultra-high-performance liquid chromatography high-resolution mass spectrometry (UHPLC HRMS) and its in silico database of HCAAs. To construct an in silico UHPLC-HRMS HCAAs database, a total of 846 HCAAs were generated from the most common phenolic acid and polyamine/aromatic monoamine substrates according to possible biosynthesis reactions, which represent the structures of plant-specialized HCAAs. The characteristic MS/MS fragmentation patterns of HCAAs were extracted from reference mixtures. Four quantitative structure-retention relationship (QSRR) models were developed to predict retention times of mono-trans-HCAAs (aromatic amines conjugates), mono-trans-HCAAs (aliphatic amines conjugates), bis-HCAAs, and tris-HCAAs. The developed method was applied for identifying HCAAs in seeds (maize, wheat, and rice), roots (rice), and leaves (rice and tobacco). A total of 79 HCAAs were detected: 42 of them were identified in these plants for the first time, and 20 of them have never been reported to exist in plants. The results showed that the developed method can be used to identify HCAAs in a plant without prior knowledge of HCAA distributions. To the best of our knowledge, it is the first UHPLC HRMS database developed for effective deep annotation of HCAAs from nontargeted UHPLC HRMS data. It is useful for the identification of novel HCAAs in plants.
资助项目	National Grand Project of Science and Technology of China[2016ZX08012002-003] ; National Grand Project of Science and Technology of China[21675154] ; National Grand Project of Science and Technology of China[21775147] ; National Grand Project of Science and Technology of China[21874132] ; National Grand Project of Science and Technology of China[21575140] ; National Natural Science Foundation of China
WOS关键词	IDENTIFICATION ; ACCUMULATION ; PHENOLAMIDES ; METABOLITES ; SPERMIDINE ; PHYSIOLOGY
WOS研究方向	Chemistry
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000454182800033
资助机构	National Grand Project of Science and Technology of China ; National Grand Project of Science and Technology of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Grand Project of Science and Technology of China ; National Grand Project of Science and Technology of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Grand Project of Science and Technology of China ; National Grand Project of Science and Technology of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Grand Project of Science and Technology of China ; National Grand Project of Science and Technology of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/166358]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Xu, Guowang; Lu, Xin
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, CAS Key Lab Separat Sci Analyt Chem, Dalian 116023, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Shanghai Tobacco Grp Co Ltd Technol Ctr, Shanghai 200082, Peoples R China
推荐引用方式 GB/T 7714	Sun, Xiaoshan,Ye, Yaorui,Xu, Guowang,et al. Deep Annotation of Hydroxycinnamic Acid Amides in Plants Based on Ultra-High-Performance Liquid Chromatography-High-Resolution Mass Spectrometry and Its In Silico Database[J]. ANALYTICAL CHEMISTRY,2018,90(24):14321-14330.
APA	Sun, Xiaoshan.,Ye, Yaorui.,Xu, Guowang.,Li, Zaifang.,Lu, Xin.,...&Xie, Wenyan.(2018).Deep Annotation of Hydroxycinnamic Acid Amides in Plants Based on Ultra-High-Performance Liquid Chromatography-High-Resolution Mass Spectrometry and Its In Silico Database.ANALYTICAL CHEMISTRY,90(24),14321-14330.
MLA	Sun, Xiaoshan,et al."Deep Annotation of Hydroxycinnamic Acid Amides in Plants Based on Ultra-High-Performance Liquid Chromatography-High-Resolution Mass Spectrometry and Its In Silico Database".ANALYTICAL CHEMISTRY 90.24(2018):14321-14330.