分析化学2024，Vol.52Issue(6)：846-855,中插24-中插35,22.DOI:10.19756/j.issn.0253-3820.231269
基于氧化聚合规律和特征质谱信息鉴定云南红茶中的新型茶黄素
Theoretical Reaction Model Combined with Characteristic MS2 Information for Systematical Detection and Annotation of Novel Theaflavins in Yunnan Black Tea
摘要
Abstract
In black tea,theaflavins (TFs) are one important class of substances that determine sensory quality and have significant medicinal activities. In addition to the four kinds of common TFs,there may be many other theaflavin analogues (TFAs) with similar chemical structures in tea,but the study on them is very limited. Based on the characteristic sub-structure,mass spectrometry (MS) and MS/MS information,a method for screening and annotation of TFAs from the complex ultra high performance liquid chromatography-high-resolution mass spectrometry (UPLC-HRMS) data was proposed in this work. By analyzing the oxidation and polymerization process of a few TFs,the theoretical reaction model of TFs were summarized,which was used to calculate the precursor ion values of potential TFAs. Meanwhile,the diagnostic fragmentation ions and neutral loss of TFAs according to the fragmentation pathways obtained from chemical standards or documented in literatures were summarized. As a result,36 kinds of compounds were successfully annotated based on the calculated precursor ion values and the MS fragmentation patterns,among which 6 kinds of compounds were reported for the first time in tea. In vitro synthesis experiments were carried out to verified the annotation results. Based on the results of quantitation of 36 kinds of TFAs,a partial least squares-discriminant analysis model was used to investigate the changes of these components during black tea manufacturing. The results indicated that these novel TFAs could be used to effectively distinguish the black tea samples before and after fermentation.关键词
茶黄素/氧化缩合/质谱/中性丢失/特征碎片离子Key words
Theaflavins/Oxidative condensation/Mass spectrometry/Neutral loss/Fragmentation ion引用本文复制引用
李咏琳,郭洁,俞之豪,李斯屿,胡永丹,易伦朝,任达兵..基于氧化聚合规律和特征质谱信息鉴定云南红茶中的新型茶黄素[J].分析化学,2024,52(6):846-855,中插24-中插35,22.基金项目
云南省重大科技专项项目(No.202202AG050009)和云南省教育厅科学研究基金研究生项目(No.2022Y159)资助.Supported by the Major Science and Technology Projects in Yunnan Province,China(No.202202AG050009)and the Graduate Program of Scientific Research Fund of Yunnan Provincial Department of Education(No.2022Y159). （No.202202AG050009）
