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Applying characteristic fragment filtering for rapid detection and identification of ingredients in rhubarb by HPLC coupled with linear ion trap–Orbitrap mass spectrometry
Author(s) -
Wang Qing,
Lu Zhiwei,
Zhang Li,
Zhang Qingqing,
Wang Meiling,
Zhao Huizhen,
Liu Yuehong,
Fu Shuang,
Huang Zhenghai,
Xie Ziye,
Yu Honghong,
Zhang Zhixin,
Gao Xiaoyan
Publication year - 2017
Publication title -
journal of separation science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.72
H-Index - 102
eISSN - 1615-9314
pISSN - 1615-9306
DOI - 10.1002/jssc.201700203
Subject(s) - orbitrap , chemistry , chromatography , mass spectrometry , ion trap , anthraquinones , fragment (logic) , fragmentation (computing) , quadrupole ion trap , resolution (logic) , retention time , analytical chemistry (journal) , artificial intelligence , algorithm , mathematics , computer science , operating system , botany , biology
Chemical characteristic fragment filtering in MS n chromatograms was proposed to detect and identify the components in rhubarb rapidly using high‐performance liquid chromatography coupled with linear ion trap–Orbitrap mass spectrometry. Characteristic fragments consist of diagnostic ions and neutral loss fragments. Characteristic fragment filtering is a postacquisition data mining method for the targeted screening of groups with specific structures, including three steps: first, in order to comprehensively summarize characteristic fragments for global identification of the ingredients in rhubarb, representative authentic standards of dominant chemical categories contained in rhubarb were chosen, from which fragmentation rules and a characteristic fragments schedule were proposed; second, characteristic fragment filtering was used to rapidly recognize analogous skeletons; finally, combined with retention time, accurate mass, characteristic fragments, and previous literature, the structures of the filtered compounds were identified or tentatively characterized. As a result, a total of 271 compounds were detected and identified in rhubarb, including 34 anthraquinones, 83 anthrones, 46 tannins, 17 stilbenes, 24 phenylbutanones, 26 acylglucosides, 26 chromones, and 15 other compounds, 69 of which are potentially new compounds. The proposed characteristic fragment filtering strategy would be a reference for the large‐scale detection and identification of the ingredients of herbal medicines.