Software-aided efficient identification of the components of compound formulae and their metabolites in rats by UHPLC/IM-QTOF-MS and an in-house high-definition MS2 library: Sishen formula as a case
文献类型：期刊论文
| 作者 | Hong, Lili4,5; Wang, Wei4,5; Wang, Shiyu4,5; Hu, Wandi4,5; Sha, Yuyang3; Xu, Xiaoyan4,5; Wang, Xiaoying2; Li, Kefeng3; Wang, Hongda2,4,5; Gao, Xiumei2,4,5 |
| 刊名 | JOURNAL OF PHARMACEUTICAL ANALYSIS
 |
| 出版日期 | 2024-10-01 |
| 卷号 | 14期号:10页码:12 |
| 关键词 | Hybrid scan Sishen formula High-definition MS2 spectral library Ultra-high performance liquid chromatography/ion-mobility quadrupole time-of-flight mass spectrometry (UHPLC/IM-QTOF-MS) |
| ISSN号 | 2095-1779 |
| DOI | 10.1016/j.jpha.2024.100994 |
| 通讯作者 | Wang, Hongda(17862987156@163.com) ; Gao, Xiumei(gaoxiumei@tjutcm.edu.cn) ; Guo, De-an(daguo@simm.ac.cn) ; Yang, Wenzhi(wzyang0504@tjutcm.edu.cn) |
| 英文摘要 | Identifying the compound formulae-related xenobiotics in bio-samples is full of challenges. Conventional strategies always exhibit the insufficiencies in overall coverage, analytical efficiency, and degree of automation, and the results highly rely on the personal knowledge and experience. The goal of this work was to establish a software-aided approach, by integrating ultra-high performance liquid chromatography/ion-mobility quadrupole time-of-flight mass spectrometry (UHPLC/IM-QTOF-MS) and in-house high-definition MS2 2 library, to enhance the identification of prototypes and metabolites of the compound formulae in vivo, taking Sishen formula (SSF) as a template. Seven different MS2 2 acquisition methods were compared, which demonstrated the potency of a hybrid scan approach (namely high- definition data-independent/data-dependent acquisition (HDDIDDA)) in the identification precision, MS1 1 coverage, and MS2 2 spectra quality. The HDDIDDA data for 55 reference compounds, four component drugs, and SSF, together with the rat bio-samples (e.g., plasma, urine, feces, liver, and kidney), were acquired. Based on the UNIFITM platform (Waters), the efficient data processing workflows were established by combining mass defect filtering (MDF)-induced classification, diagnostic product ions (DPIs), and neutral loss filtering (NLF)-dominated structural confirmation. The high-definition MS2 2 spectral libraries, dubbed in vitro-SSF and in vivo-SSF, were elaborated, enabling the efficient and automatic identification of SSF-associated xenobiotics in diverse rat bio-samples. Consequently, 118 prototypes and 206 metabolites of SSF were identified, with the identification rate reaching 80.51% and 79.61%, respectively. The metabolic pathways mainly involved the oxidation, reduction, hydrolysis, sulfation, methylation, demethylation, acetylation, glucuronidation, and the combined reactions. Conclusively, the proposed strategy can drive the identification of compound formulae-related xenobiotics in vivo in an intelligent manner. (c) 2024 The Author(s). Published by Elsevier B.V. on behalf of Xi'an Jiaotong University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). |
| WOS关键词 | DATA-DEPENDENT ACQUISITION ; UNTARGETED METABOLOMICS ; DECOCTION ; DISCOVERY ; SERUM ; IONS |
| 资助项目 | National Natural Science Foundation of China[82192914] ; Tianjin Outstanding Youth Fund[23JCJQJC00 030] ; Innovation Team and Talents Cultivation Program of National Administration of Traditional Chinese Medicine[ZYYCXTD-C-2020 09] |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:001334889100001 |
| 出版者 | ELSEVIER |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/313981]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Wang, Hongda; Gao, Xiumei; Guo, De-an; Yang, Wenzhi |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai Res Ctr Modernizat Tradit Chinese Med, Natl Engn Lab TCM Standardizat Technol, Shanghai 201203, Peoples R China 2.Tianjin Univ Tradit Chinese Med, Key Lab Pharmacol Tradit Chinese Med Formulae, Minist Educ, Tianjin 301617, Peoples R China 3.Macao Polytech Univ, Fac Appl Sci, Ctr Artificial Intelligence Driven Drug Discovery, Rua Luis Gonzaga Gomes, Macau 999078, Peoples R China 4.Haihe Lab Modern Chinese Med, Tianjin 301617, Peoples R China 5.Tianjin Univ Tradit Chinese Med, Natl Key Lab Chinese Med Modernizat, State Key Lab Component based Chinese Med, Tianjin 301617, Peoples R China |
| 推荐引用方式 GB/T 7714 | Hong, Lili,Wang, Wei,Wang, Shiyu,et al. Software-aided efficient identification of the components of compound formulae and their metabolites in rats by UHPLC/IM-QTOF-MS and an in-house high-definition MS2 library: Sishen formula as a case[J]. JOURNAL OF PHARMACEUTICAL ANALYSIS,2024,14(10):12. |
| APA | Hong, Lili.,Wang, Wei.,Wang, Shiyu.,Hu, Wandi.,Sha, Yuyang.,...&Yang, Wenzhi.(2024).Software-aided efficient identification of the components of compound formulae and their metabolites in rats by UHPLC/IM-QTOF-MS and an in-house high-definition MS2 library: Sishen formula as a case.JOURNAL OF PHARMACEUTICAL ANALYSIS,14(10),12. |
| MLA | Hong, Lili,et al."Software-aided efficient identification of the components of compound formulae and their metabolites in rats by UHPLC/IM-QTOF-MS and an in-house high-definition MS2 library: Sishen formula as a case".JOURNAL OF PHARMACEUTICAL ANALYSIS 14.10(2024):12. |
入库方式： OAI收割
来源：上海药物研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。