Application of Large-Scale Molecular Prediction for Creating the Preferred Precursor Ions List to Enhance the Identification of Ginsenosides from the Flower Buds of Panax ginseng
文献类型：期刊论文
| 作者 | Zhang, Chunxia3; Liu, Meiyu3; Xu, Xiaoyan3; Wu, Jia3; Li, Xue3; Wang, Hongda3; Gao, Xiumei2,3; Guo, Dean1 ; Tian, Xiaoxuan3; Yang, Wenzhi3
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| 刊名 | JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
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| 出版日期 | 2022-05-18 |
| 卷号 | 70期号:19页码:5932-5944 |
| 关键词 | data-dependent acquisition precursor ions list molecular prediction mass defect filtering Q-Orbitrap Panax ginsengflower |
| ISSN号 | 0021-8561 |
| DOI | 10.1021/acs.jafc.2c01435 |
| 通讯作者 | Guo, Dean(gda5958@163.com) ; Tian, Xiaoxuan(tian_xiaoxuan@tjutcm.edu.cn) ; Yang, Wenzhi(wzyang0504@tjutcm.edu.cn) |
| 英文摘要 | This work was designed to evaluate the coverage of data-dependent acquisition (DDA) extensively utilized in the untargeted metabolite/component identification in the food sciences and pharmaceutical analysis. Using saponins from the flower buds of Panax ginseng (PGF) as an example, precursor ions list (PIL)-including DDA on a Q-Orbitrap mass spectrometer could enable higher coverage than the other four MS2 acquisition approaches in characterizing PGF ginsenosides. A "Virtual Library of Ginsenoside" containing 13,536 ginsenoside molecules was established by C-language-programmed large-scale molecular prediction, which in combination with mass defect filtering could create a new PIL involving 1859 PGF saponin precursors. We could newly obtain the MS2 spectra of at least 17 components and characterize 36 ginsenosides with unknown masses, among the 164 compounds identified from PGF. Conclusively, a molecular-prediction-oriented PIL in DDA can assist to discover more potentially novel molecules benefiting to the development of functional foods and new drugs. |
| WOS关键词 | MASS-SPECTROMETRY ; CHALLENGES ; SAPONINS |
| 资助项目 | Natural Science Foundation of Tianjin of China[20JCYBJC00060] ; National Natural Science Foundation of China[81872996] ; Innovation Team and Talents Cultivation Program of National Administration of Traditional Chinese Medicine[ZYYCXTD-C-202009] |
| WOS研究方向 | Agriculture ; Chemistry ; Food Science & Technology |
| 语种 | 英语 |
| WOS记录号 | WOS:000800474100017 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/301210]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Guo, Dean; Tian, Xiaoxuan; 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.Tianjin Univ Tradit Chinese Med, State Key Lab Component Based Chinese Med, Tianjin Key Lab TCM Chem & Anal, Tianjin 301617, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Chunxia,Liu, Meiyu,Xu, Xiaoyan,et al. Application of Large-Scale Molecular Prediction for Creating the Preferred Precursor Ions List to Enhance the Identification of Ginsenosides from the Flower Buds of Panax ginseng[J]. JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,2022,70(19):5932-5944. |
| APA | Zhang, Chunxia.,Liu, Meiyu.,Xu, Xiaoyan.,Wu, Jia.,Li, Xue.,...&Yang, Wenzhi.(2022).Application of Large-Scale Molecular Prediction for Creating the Preferred Precursor Ions List to Enhance the Identification of Ginsenosides from the Flower Buds of Panax ginseng.JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,70(19),5932-5944. |
| MLA | Zhang, Chunxia,et al."Application of Large-Scale Molecular Prediction for Creating the Preferred Precursor Ions List to Enhance the Identification of Ginsenosides from the Flower Buds of Panax ginseng".JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY 70.19(2022):5932-5944. |
入库方式： OAI收割
来源：上海药物研究所
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