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一种基于数据依赖采集（DDA）和数据独立采集（DIA）的超高效液相色谱-四极杆-飞行时间质谱（UHPLC-Q-TOF-MS）鉴定蓝萼甲素代谢产物的新策略。

A novel strategy for the characterization of glaucocalyxin A metabolites and by UHPLC-Q-TOF-MS based on DDA and DIA data acquisitions.

作者信息

Sun Wenjing, Jin Yiran, Guan Shuai, Yang Mengxin, Zhang Miaoting, Hou Jiali, Du Yingfeng

机构信息

Department of Pharmaceutical Analysis, School of Pharmacy, Hebei Medical University 361 East Zhongshan Road Shijiazhuang Hebei 050017 P. R. China

The Second Hospital of Hebei Medical University Shijiazhuang Hebei 050000 P. R. China.

出版信息

RSC Adv. 2020 Mar 11;10(18):10431-10446. doi: 10.1039/c9ra06830a.

DOI:10.1039/c9ra06830a
PMID:35492945
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9050391/
Abstract

Glaucocalyxin A (GLA) belongs to the natural ent-kauranoid diterpenoids family with antitumor, antifibrotic, anticoagulative, antioxidant, and anti-AD effects. In this study, ultra-high-performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF-MS) system was applied to observe probable metabolites of GLA and firstly. The mass data were respectively obtained by two typical acquisition methods, 'data-dependent acquisition' (DDA) and 'data-independent acquisition' (DIA) modes. The combinations can not only guarantee sensitivity but also capture more precursor ions and MS/MS spectra. Then, multiple data processing techniques were applied to hunt metabolites rapidly. As a result, 32 phase I metabolites of different structures and 6 phase II metabolites were identified, including 25, 18, 17 and 7 in rat urine, feces, bile, and plasma, respectively. Besides, under the action of rat intestinal flora (RIF), 7 metabolites were detected. In the study, the main bio-transformations were oxidation and demethylation. Conjugation with methylation, sulfate, and glucuronide produced phase II metabolites. This study laid the foundation for the further study of the pharmacological effects of GLA and was conducive to mechanism research.

摘要

蓝萼甲素（GLA）属于天然对映-贝壳杉烷型二萜类化合物家族，具有抗肿瘤、抗纤维化、抗凝血、抗氧化和抗阿尔茨海默病等作用。在本研究中，首先应用超高效液相色谱-四极杆飞行时间质谱（UHPLC-Q-TOF-MS）系统观察GLA可能的代谢产物。通过两种典型的采集方法，即“数据依赖采集”（DDA）和“数据非依赖采集”（DIA）模式分别获取质谱数据。这些组合不仅能保证灵敏度，还能捕获更多的前体离子和二级质谱图。然后，应用多种数据处理技术快速寻找代谢产物。结果，鉴定出32种不同结构的I相代谢产物和6种II相代谢产物，其中在大鼠尿液、粪便、胆汁和血浆中分别有25种、18种、17种和7种。此外，在大鼠肠道菌群（RIF）作用下，检测到7种代谢产物。本研究中，主要的生物转化为氧化和去甲基化。与甲基、硫酸盐和葡萄糖醛酸的结合产生II相代谢产物。本研究为进一步研究GLA的药理作用奠定了基础，有助于作用机制的研究。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/274d/9050391/701691a8cc6d/c9ra06830a-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/274d/9050391/e033933ac57b/c9ra06830a-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/274d/9050391/2113dcdcb1bd/c9ra06830a-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/274d/9050391/1f7f5de86357/c9ra06830a-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/274d/9050391/3825ee3bc4e5/c9ra06830a-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/274d/9050391/8183c2bb86a5/c9ra06830a-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/274d/9050391/701691a8cc6d/c9ra06830a-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/274d/9050391/e033933ac57b/c9ra06830a-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/274d/9050391/2113dcdcb1bd/c9ra06830a-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/274d/9050391/1f7f5de86357/c9ra06830a-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/274d/9050391/3825ee3bc4e5/c9ra06830a-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/274d/9050391/8183c2bb86a5/c9ra06830a-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/274d/9050391/701691a8cc6d/c9ra06830a-f8.jpg

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