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Improving natural products identification through molecular features-oriented precursor ion selection and targeted MS/MS analysis: a case study of Zhi-Ke-Yang-Yin capsule

Chemical substance identification is an indispensable step in research on therapeutic materials based on traditional Chinese medicine and its formulas. The successful characterization of chemical substances mainly relies on high-quality MS/MS spectra. However, to date, relatively few studies have sp...

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Detalles Bibliográficos
Autores principales: Wang, Hongping, Yin, Qiong, Wang, ZiJian, Peng, Ping, Fan, Chunlan, Zhang, Run, Zhao, Chen, Lin, Zhaozhou
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9679730/
https://www.ncbi.nlm.nih.gov/pubmed/36425164
http://dx.doi.org/10.1039/d2ra06063a
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author Wang, Hongping
Yin, Qiong
Wang, ZiJian
Peng, Ping
Fan, Chunlan
Zhang, Run
Zhao, Chen
Lin, Zhaozhou
author_facet Wang, Hongping
Yin, Qiong
Wang, ZiJian
Peng, Ping
Fan, Chunlan
Zhang, Run
Zhao, Chen
Lin, Zhaozhou
author_sort Wang, Hongping
collection PubMed
description Chemical substance identification is an indispensable step in research on therapeutic materials based on traditional Chinese medicine and its formulas. The successful characterization of chemical substances mainly relies on high-quality MS/MS spectra. However, to date, relatively few studies have specifically addressed the issues of improving the acquisition of MS/MS spectra of compounds for characterization. The current auto-MS/MS mode, where the precursor ions are selected depending on their signal intensity, encounters a drawback when the sample contains many overlapping signals, leading to compounds with a lower or much lower abundance missing identification. To solve this problem, a strategy in which molecular features oriented precursor ion selection was followed by targeted MS/MS analysis for structure elucidation was proposed. The precursor ions were selected according to their first and second molecular features, namely m/z and retention time, irrespective of their intensities. By performing targeted MS/MS analysis, the MS/MS spectra of many more compounds of interest can be obtained, leading to an improvement in natural product identification. As an example, the chemical substances in the Zhi-Ke-Yang-Yin extract were analyzed using this strategy, and as a result, 431 ingredients were tentatively characterized, including both known and unknown or new compounds.
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spelling pubmed-96797302022-11-23 Improving natural products identification through molecular features-oriented precursor ion selection and targeted MS/MS analysis: a case study of Zhi-Ke-Yang-Yin capsule Wang, Hongping Yin, Qiong Wang, ZiJian Peng, Ping Fan, Chunlan Zhang, Run Zhao, Chen Lin, Zhaozhou RSC Adv Chemistry Chemical substance identification is an indispensable step in research on therapeutic materials based on traditional Chinese medicine and its formulas. The successful characterization of chemical substances mainly relies on high-quality MS/MS spectra. However, to date, relatively few studies have specifically addressed the issues of improving the acquisition of MS/MS spectra of compounds for characterization. The current auto-MS/MS mode, where the precursor ions are selected depending on their signal intensity, encounters a drawback when the sample contains many overlapping signals, leading to compounds with a lower or much lower abundance missing identification. To solve this problem, a strategy in which molecular features oriented precursor ion selection was followed by targeted MS/MS analysis for structure elucidation was proposed. The precursor ions were selected according to their first and second molecular features, namely m/z and retention time, irrespective of their intensities. By performing targeted MS/MS analysis, the MS/MS spectra of many more compounds of interest can be obtained, leading to an improvement in natural product identification. As an example, the chemical substances in the Zhi-Ke-Yang-Yin extract were analyzed using this strategy, and as a result, 431 ingredients were tentatively characterized, including both known and unknown or new compounds. The Royal Society of Chemistry 2022-11-22 /pmc/articles/PMC9679730/ /pubmed/36425164 http://dx.doi.org/10.1039/d2ra06063a Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Wang, Hongping
Yin, Qiong
Wang, ZiJian
Peng, Ping
Fan, Chunlan
Zhang, Run
Zhao, Chen
Lin, Zhaozhou
Improving natural products identification through molecular features-oriented precursor ion selection and targeted MS/MS analysis: a case study of Zhi-Ke-Yang-Yin capsule
title Improving natural products identification through molecular features-oriented precursor ion selection and targeted MS/MS analysis: a case study of Zhi-Ke-Yang-Yin capsule
title_full Improving natural products identification through molecular features-oriented precursor ion selection and targeted MS/MS analysis: a case study of Zhi-Ke-Yang-Yin capsule
title_fullStr Improving natural products identification through molecular features-oriented precursor ion selection and targeted MS/MS analysis: a case study of Zhi-Ke-Yang-Yin capsule
title_full_unstemmed Improving natural products identification through molecular features-oriented precursor ion selection and targeted MS/MS analysis: a case study of Zhi-Ke-Yang-Yin capsule
title_short Improving natural products identification through molecular features-oriented precursor ion selection and targeted MS/MS analysis: a case study of Zhi-Ke-Yang-Yin capsule
title_sort improving natural products identification through molecular features-oriented precursor ion selection and targeted ms/ms analysis: a case study of zhi-ke-yang-yin capsule
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9679730/
https://www.ncbi.nlm.nih.gov/pubmed/36425164
http://dx.doi.org/10.1039/d2ra06063a
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