基于UHPLC-Q-TOF MS结合分子网络技术快速分析荷叶中生物碱类成分  

Rapid Identification of Alkaloid Components in Nelumbinis Folium Based on UHPLC-Q-TOF MS Combined with Molecular Network Technology

作　　者：郭忠会 覃春萍 梁洁 李耀华 陈奎奎 肖红斌 GUO Zhong-hui;QIN Chun-ping;LIANG Jie;LI Yao-hua;CHEN Kui-kui;XIAO Hong-bin(College of Pharmacy,Guangxi University of Chinese Medicine,Nanning 530200,China;Beijing Research Institute of Chinese Medicine,Beijing University of Chinese Medicine,Beijing 100029,China;Key Laboratory of TCM Extraction and Purification and Quality Analysis,Education Department of Guangxi Zhuang Autonomous Region,Nanning 530200,China;Research Center for Chinese Medical Analysis and Transformation,Beijing University of Chinese Medicine,Beijing 100029,China)

机构地区：[1]广西中医药大学药学院,广西南宁530200 [2]北京中医药大学北京中医药研究院,北京100029 [3]广西高校中药提取纯化与质量分析重点实验室,广西南宁530200 [4]北京中医药大学中药分析与转化研究中心,北京100029

出　　处：《分析测试学报》2023年第8期893-906,共14页Journal of Instrumental Analysis

基　　金：科学技术部重大新药创制国家科技重大专项课题(2019ZX09201004);国家自然科学基金项目(82160771);广西科技基地与人才专项(桂科AD21238032);广西青年科学基金项目(2023GXNSFBA026276);广西中医药大学博士科研启动项目(2020BS015);广西中医药大学青年科学基金(2021QN006)。

摘　　要：该研究采用超高效液相色谱-四极杆-飞行时间串联质谱(UHPLC-Q-TOF MS)和分子网络整合技术,快速分析和鉴定了荷叶中的生物碱类化学成分。采用Acquity UPLC HSS T3色谱柱(100 mm×2.1 mm,1.8μm),以0.1%甲酸水和0.1%甲酸乙腈溶液为流动相进行梯度洗脱,流速为0.3 mL/min,在正离子模式下采集质谱数据信息。将经格式转换后的荷叶提取物二级质谱数据上传至全球天然产物社会分子网络(GNPS)平台计算分析,借助Cytoscape 3.6.1软件构建可视化分子网络,获得了单苄基异喹啉类、双苄基异喹啉类和阿朴啡类生物碱类型的粒子簇。根据对照品、色谱保留时间、特征碎片离子、MS/MS裂解规律和文献报道等信息,从荷叶中共鉴定和推测57种生物碱类成分,包括27个单苄基异喹啉类、2个双苄基异喹啉类、25个阿朴啡类和3个其他类生物碱,其中19个成分为潜在新化合物,30个成分在荷叶中首次报道。该方法快速、准确,可为荷叶的药效物质基础研究提供参考,为中药化学成分的快速定性分析提供借鉴。A rapid analytical method of ultrahigh performance liquid chromatography-quadrupoletime-of-flight tandem mass spectrometry(UHPLC-Q-TOF MS)and molecular network integration was established for the identification of alkaloids in Nelumbinis Folium in this paper.The Acquity UPLC HSS T3 column(100 mm×2.1 mm,1.8μm)was selected for gradient elution,with water-0.1%formic acid and acetonitrile-0.1%formic acid as the mobile phases at a flow rate of 0.3 mL/min,and mass spectrometry data informations were collected in positive ion mode.MS/MS da⁃ta of Nelumbinis Folium extract after format conversion were uploaded to the Global Natural Products So⁃cial Molecular Network(GNPS)platform for calculation and analysis,and a visual molecular network was built with the help of Cytoscape 3.6.1 software,and three particle clusters of monobenzyl isoquino⁃lines,aporphines and dibenzyl isoquinolines were obtained.According to the similarity of reference substances,chromatographic retention time,characteristic fragment ions,MS/MS cracking rules,lit⁃eratures and other information,a total of 57 compounds were identified and speculated in Nelumbinis Folium,including 27 monobenzylisoquinolines,2 bisbenzylisoquinolines,25 aporphines and 3 other classes,of which 19 potential new compounds were reported in Nelumbinis Folium,and 30 com⁃pounds were found in Nelumbinis Folium for the first time.The method is rapid and accurate,and it could provide a reference for the basic research on medicinal substances of Nelumbinis Folium,as well as the rapid qualitative analysis of chemical components in traditional Chinese medicines.

关 键 词：荷叶 UHPLC-Q-TOF MS 分子网络 生物碱 

分 类 号：O657.63[理学—分析化学] R284.1[理学—化学]