西北师范大学学报（自然科学版）2025，Vol.61Issue(3)：29-35,7.DOI:10.16783/j.cnki.nwnuz.2025.03.004
多种质谱数据解析方法在UPLC-QTOF-MS研究唐古特大黄成分中的应用
Multiple strategies for compound identification of UPLC-QTOF-MS data in Rheum Tanguticum Maxim.ex Balf.
摘要
Abstract
A crucial challenge in various areas of life science is the identification of small molecules.Liquid chromatography-high resolution tandem mass spectrometry(LC-HRMS/MS)has emerged as an effective tool for studying life medicine.However,the informative MS/MS data necessitates a reliable method for compound identification.A authentic traditional Chinese medicinal material in Gansu Province,Rheum Tanguticum Maxim.ex Balf.,was selected as the model herb for this study's analysis using ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry(UPLC-QTOF-MS)with negative electrospray ionization mode.Multiple strategies,such as comparison with standards,molecular network,searching in the METLIN library,searching in a self-construct database of rhubarb,and multifold characteristic ion filtering,were applied for comprehensive profiling of chemical constituents in Rheum tanguticum Maxim.ex Balf.The approach of comparison with standards is rapid and accurate,but the standards are expensive and difficult to obtain.Molecular network technology has high accuracy for identification;however,the parameters are needed to optimize for effective hit and cluster.Although searching in commercial library is fast,it's expensive and low-specificity.Searching in self-built database is high-specificity with the lack of time-consuming for collecting data.Multifold characteristic ion filtering combined with retention time is comprehensive and high accuracy for the identification of compounds,but the threshold is the highest and time-consuming.In brief,it is necessary to consider various factors such as research purpose,funds,time,knowledge,literature and so on.Combination of multiple strategies is recommended for rapid and accurate annotation of compounds.关键词
唐古特大黄/液相色谱-高分辨串联质谱(LC-HRMS/MS)/全球天然产物分子网络(GNPS)/多重特征离子过滤/裂解规律Key words
Rheum Tanguticum Maxim.ex Balf./liquid chromatography-high resolution tandem mass spectrometry(LC-HRMS/MS)/global natural products social molecular networking(GNPS)/multifold characteristic ion filtering/fragmentation regularity分类
中医学引用本文复制引用
燕娜,王玉洁..多种质谱数据解析方法在UPLC-QTOF-MS研究唐古特大黄成分中的应用[J].西北师范大学学报（自然科学版）,2025,61(3):29-35,7.基金项目
兰州大学实验技术创新项目(Lzushyjj2024-05) （Lzushyjj2024-05）
