Integration of offline two-dimensional chromatography and mass defect filtering-based precursor ion list data acquisition for targeted characterization of diterpenoid alkaloids in the lateral roots of Aconitum carmichaelii
文献类型：期刊论文
| 作者 | Yu, Yang2,3; Yao, Changliang1,3; Wei, Wenlong3; Li, Haojv3; Huang, Yong3; Yao, Shuai3; Qu, Hua1,3; Chen, Qinhua1; Mei, Quanxi1; Wu, Wanying1,3
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| 刊名 | JOURNAL OF CHROMATOGRAPHY A
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| 出版日期 | 2022-11-22 |
| 卷号 | 1684页码:12 |
| ISSN号 | 0021-9673 |
| 关键词 | Offline two-dimensional chromatography Mass defect filtering Precursor ion list Diterpenoid alkaloids Aconitum carmichaelii |
| DOI | 10.1016/j.chroma.2022.463554 |
| 通讯作者 | Guo, De-an(daguo@simm.ac.cn) |
| 英文摘要 | The hyphenated technique of offline two-dimensional (2D) chromatography with high resolution mass spectrometry (MS) was an efficient tool for separation and characterization of components in complex systems such as herbal medicines, especially those co-eluting components or isomers. In this study, we constructed the ultra-performance convergence chromatography (UPC2) x reversed phase (RP) chromato-graphic separation system and developed a mass defect filtering (MDF)-based precursor ion list (PIL) ac-quisition method to improve the selectivity and sensitivity of this technique, and the systematic charac-terization of diterpenoid alkaloids in the lateral roots of Aconitum carmichaelii (namely "Fuzi" in Chinese) was used as an example. The constructed offline 2D separation system showed a good orthogonality of 0.77. Besides, the in-house databases for known and predicted C 19 -and C20-diterpenoid alkaloids were established by molecular design in Compound Discoverer software for MS data matching and filtering, and two MDF windows were further constructed to screen out more potential diterpenoid alkaloids with novel structures and to obtain the PIL (mass range: even values between 298 and 1020 Da, parent mass width: +/- 100 mDa) for data acquisition by calculating the m/z values of potential ions using mass range and corresponding mass defect in the MDF windows. In addition, an integrative structure interpretation strategy was developed by integrating elemental composition analysis, ring double bond analysis, neutral loss filtering, diagnostic ion filtering and database matching, etc. As a result, a total of 659 components in the lateral roots of A. carmichaelii were exposed and characterized, including 526 potential new com-pounds. This strategy showed significant advantages in improving the coverage and selectivity of screen-ing, and could also be applied in systematic characterization of components in other herbal medicines. (c) 2022 Elsevier B.V. All rights reserved. |
| WOS关键词 | SUPERCRITICAL-FLUID CHROMATOGRAPHY ; SPECTROMETRY ; GINSENOSIDES ; IDENTIFICATION ; FINGERPRINT ; DISCOVERY ; REVISIONS ; STRATEGY ; GINSENG |
| 资助项目 | Sanming Project of Medicine in Shenzhen[SZZYSM202106004] ; Qi-Huang Chief Scientist Program of National Administration of Traditional Chinese Medicine (2020) |
| WOS研究方向 | Biochemistry & Molecular Biology ; Chemistry |
| 语种 | 英语 |
| 出版者 | ELSEVIER |
| WOS记录号 | WOS:000876418400001 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/303026]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Guo, De-an |
| 作者单位 | 1.Shenzhen Baoan Authent TCM Therapy Hosp, Shenzhen 518101, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai Res Ctr Modernizat Tradit Chinese Med, Natl Engn Res Ctr TCM Standardizat Technol, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, Yang,Yao, Changliang,Wei, Wenlong,et al. Integration of offline two-dimensional chromatography and mass defect filtering-based precursor ion list data acquisition for targeted characterization of diterpenoid alkaloids in the lateral roots of Aconitum carmichaelii[J]. JOURNAL OF CHROMATOGRAPHY A,2022,1684:12. |
| APA | Yu, Yang.,Yao, Changliang.,Wei, Wenlong.,Li, Haojv.,Huang, Yong.,...&Guo, De-an.(2022).Integration of offline two-dimensional chromatography and mass defect filtering-based precursor ion list data acquisition for targeted characterization of diterpenoid alkaloids in the lateral roots of Aconitum carmichaelii.JOURNAL OF CHROMATOGRAPHY A,1684,12. |
| MLA | Yu, Yang,et al."Integration of offline two-dimensional chromatography and mass defect filtering-based precursor ion list data acquisition for targeted characterization of diterpenoid alkaloids in the lateral roots of Aconitum carmichaelii".JOURNAL OF CHROMATOGRAPHY A 1684(2022):12. |
入库方式： OAI收割
来源：上海药物研究所
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