Marney Luke C, Choi Jaewoo, Alcazar Magana Armando, Yang Liping, Techen Natascha, Alam Md Nure, Brandes Mikah, Soumyanath Amala, Stevens Jan F, Maier Claudia S
Department of Chemistry, Oregon State University, Corvallis, OR, United States.
BENFRA Botanical Dietary Supplements Research Center, Oregon Health and Science University, Portland, OR, United States.
Front Chem. 2024 Jul 17;12:1373535. doi: 10.3389/fchem.2024.1373535. eCollection 2024.
Characterization of botanical extracts by mass spectrometry-based metabolomics analysis helps in determining the phytochemical composition that underlies their bioactivity and potential health benefits, while also supporting reproducibility of effects in clinical trials. The quantification of seven withanolides in using three mass-spectrometry methods was evaluated using Deming regression. Two high-resolution time-of-flight mass spectrometry methods were used, one operating in data-dependent acquisition mode and the other in parallel-reaction-monitoring mode with an inclusion list. The two high-resolution time-of-flight mass spectrometry methods were compared to a multiple-reaction-monitoring method. We evaluated in-source fragmentation of steroidal glycosides and optimized the methods accordingly. A novel software approach to integrating parallel-reaction-monitoring data acquired with an inclusion list was developed. Combining and comparing quantitative results allowed for quantitative specificity, good precision, and adjustment of instrument source conditions for optimal quantification by multiple-reaction-monitoring mass spectrometry, an analytical method that is widely accessible in analytical and phytochemical laboratories.
通过基于质谱的代谢组学分析对植物提取物进行表征，有助于确定其生物活性和潜在健康益处背后的植物化学成分，同时也支持临床试验中效果的可重复性。使用戴明回归评估了三种质谱方法对七种睡茄内酯的定量。使用了两种高分辨率飞行时间质谱方法，一种以数据依赖采集模式运行，另一种以包含列表的平行反应监测模式运行。将这两种高分辨率飞行时间质谱方法与多反应监测方法进行了比较。我们评估了甾体糖苷的源内裂解并相应地优化了方法。开发了一种新的软件方法来整合用包含列表获取的平行反应监测数据。结合并比较定量结果可实现定量特异性、良好的精密度，并调整仪器源条件以通过多反应监测质谱进行最佳定量，多反应监测质谱是一种在分析和植物化学实验室中广泛可用的分析方法。
