超高效液相色谱-四极杆静电场轨道阱高分辨质谱法分析莱菔子化学成分  

Analysis of compositions of Raphani Semen by UPLC-Q-Orbitrap-MS

作　　者：冯俊杰 蒋海强[1] 董梅月 蒋安琪 王小明[1] Feng Junjie;Jiang Haiqiang;Dong Meiyue;Jiang Anqi;Wang Xiaoming(School of Phamacy,Shandong University of Traditional Chinese Medicine,Jinan 250355,China)

机构地区：[1]山东中医药大学药学院,济南250355

出　　处：《化学分析计量》2021年第11期14-22,共9页Chemical Analysis And Meterage

基　　金：山东省自然科学基金青年项目(No.ZR201911170154)。

摘　　要：应用超高效液相色谱-四极杆静电场轨道阱高分辨质谱法对莱菔子中的化学成分进行分析鉴定。选择合适的溶剂提取莱菔子化学成分并进行液相色谱-质谱进样前处理后,采用ACQUITY UPLC®HSS T3(100 mm×2.1 mm,1.8μm)色谱柱,以0.05%甲酸水溶液(A)-0.05%甲酸乙腈溶液(B)为流动相进行梯度洗脱,在电喷雾离子源(ESI)正、负离子模式下对样品进行分析。结合裂解方式、离子(前体和碎片离子)、标准品质谱碎片离子信息、相关文献,以及在线数据库,共鉴定出70个化学成分,包括硫苷12种及其降解产物异硫氰酸盐4种,芥子酰类13种,阿魏酰类6种,黄酮类4种,有机酸类6种,生物碱类1种,芳香小分子2种,糖类2种,其它类成分10种,未知成分4种。该分析结果可以为进一步研究其药效物质基础及制定质量标准提供理论依据,对于莱菔子的质量把控和临床使用具有重要的意义。The compositions of Raphani Semen were analyzed and identified based on ultra-high performance liquid chromatography-quadrupole-orbitrap-high resolution mass spectrometer(UPLC-Q-Orbitrap-MS).After suitable solventextraction and pretreatment of the samples,the compositions were separated on ACQUITY UPLC®HSS T3(100 mm×2.1 mm,1.8μm)column.Mobile phase was 0.05%formic acid solution(A)-0.05%formic acid acetonitrile(B)in the process of gradient elution.Data acquisition was performed in the positive and negative electrospray ionization(ESI)mode.Though analysis of fragment behaviour,ions(precursor and fragment ions),information of fragment ions produced by mass spectrometry,related literatures,and online databases,70 kinds of compounds were unambiguously or tentatively identified,including 12 glucosinolates,4 isothiocyanates,13 erucic acids,6 ferulic acids,4 flavonoids,6 organic acids,1 alkaloid,2 aromatic small molecules,2 sugars,10 other components,and 4 unknown components.The present detection results showed that the chemical compounds of Raphani Semen can provide the theoretical foundation for further study of its effective substances and quality standard.It is of great significance for the quality control and clinical use of Raphani Semen.

关 键 词：莱菔子 超高效液相色谱-四极杆静电场轨道阱高分辨质谱法 数据挖掘策略 化学成分 

分 类 号：O657.7[理学—分析化学]