基于UHPLC-Q/Orbitrap HRMS结合分子网络技术的经典名方清骨散基准样品化学成分分析

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中文摘要：该研究采用超高效液相色谱-四极杆-静电场轨道阱高分辨质谱(UHPLC-Q/Orbitrap HRMS)结合分子网络技术快速分析了经典名方清骨散基准样品中化学成分。首先采用ACQUITY UPLC BEH Shield RP18色谱柱(2。1 mm× 100 mm，1。7 µm)，以乙腈-0。1％甲酸水为流动相进行梯度洗脱，流速为0。4mL·min-1，柱温30 ℃条件下，在加热电喷雾离子源正、负离子2种模式下采集质谱数据。随后将采集的清骨散基准样品质谱数据上传至全球天然产物社会分子网络(GNPS)平台进行计算分析，并运用Cytoscape 3。8。2软件构建可视化分子网络。在此基础上，根据对照品的裂解规律，结合保留时间、高分辨质谱精确相对分子质量、特征碎片离子、文献报道及数据库匹配等信息鉴定清骨散基准样品中的化学成分。最终从清骨散基准样品中共鉴定和推测出105个化学成分，包括19个环烯醚萜苷类、23个黄酮类、15个苯丙素类、11个三萜皂苷类和37个其他类化合物，其中2个成分为潜在的新化合物。该研究采用的方法不仅实现了清骨散基准样品中化学成分的快速、准确鉴定，为清骨散复方制剂的药效物质研究和质量控制提供科学依据，也为中药复方制剂中化学成分的快速鉴定提供参考。

外文标题：Identification of chemical components in Qinggu San reference sample of classial prescription based on UHPLC-Q/Orbitrap HRMS combined with molecular network technology

外文摘要：The method of ultra-high performance liquid chromatography-quadrupole-electrostatic field orbitrap high-resolution mass spectrometry(UHPLC-Q/Orbitrap HRMS)combined with molecular network was developed in this study for rapidly analyzing the chemical components of the Qinggu San reference sample of classical prescription.Firstly,an ACQUITY UPLC BEH Shield RP18 column(2.1 mm×100 mm,1.7 µm)was used,and acetonitrile and 0.1％formic acid were taken as the mobile phases for gradient elution.The flow rate was 0.4 mL·min-1,and the column temperature was 30 ℃.Under these conditions,the mass spectrum data were collected in both positive and negative ion modes of the heated electrospray ionization source.Subsequently,the mass spectrum data of the Qinggu San reference sample were uploaded to the Global Natural Products Social Molecular Network(GNPS)platform for calculation and analysis,and a visual molecular network was built with Cytoscape 3.8.2 software.On this basis,the chemical components of the Qinggu San reference sample were identified by fragmentation regularity of standard compounds,retention time,accurate relative molecular weight of HR-MS,characteristic fragment ions information,literature,and databases.Finally,a total of 105 chemical components were identi-fied and speculated in the Qinggu San reference sample,including 19 iridoid glycosides,23 flavonoids,15 phenylpropanoids,11 triter-pene saponins,and 37 other components.Meanwhile,two of these components are potential new compounds.The method used in this study not only achieved rapid and accurate identification of chemical components in the Qinggu San reference sample and provided a scie-ntific basis for the study of pharmacological substances and quality control of Qinggu San compound preparations but also provided a refe-rence for the rapid identification of chemical components in traditional Chinese medicine compound preparations.

外文关键词：

Qinggu Sanreference sampleultra-high performance liquid chromatography-quadrupole-electrostatic field orbitrap high-resolution mass spectrometry(UHPLC-Q/Orbitrap HRMS)molecular networkchemical components

作者：

肖柳君、艾嘉浩、黄飞飞、薛倩倩、甘佳攀、田淑云、陆绍铭、邹佳芬、余文怡、徐鑫、金红利、徐青

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作者单位：

赣江中药创新中心,江西南昌 330000

江西省中药药效物质基础重点实验室,江西南昌 330000

中国科学院大连化学物理研究所,辽宁大连 116023

中科院大化所中国医药城生物医药创新研究院,江苏泰州 225300

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关键词：

清骨散基准样品超高效液相色谱-四极杆-静电场轨道阱高分辨质谱分子网络化学成分

基金：

2020年江西省双千计划项目2022年省重大科技研发专项2022年赣江新区重大科技攻关项目

项目编号：

20223AAG020212022001

出版年：

2024

DOI：

10.19540/j.cnki.cjcmm.20240325.301

中国中药杂志

中国药学会

中国中药杂志

CSTPCD北大核心

影响因子：1.718

ISSN：1001-5302

年,卷(期)：2024.49(13)