Federal Research Centre for Cultivated Plants, Institute for Ecological Chemistry, Plant Analysis and Stored Product Protection, Julius Kühn-Institute, Königin-Luise-Strasse 19, 14195, Berlin, Germany.
Consulting & Project Management for Medicinal & Aromatic Plants, Waltraudstrasse 4, 14532, Stahnsdorf, Germany.
Metabolomics. 2021 Jan 27;17(2):18. doi: 10.1007/s11306-020-01761-4.
Wheat (Triticum aestivum) it is one of the most important staple food crops worldwide and represents an important resource for human nutrition. Besides starch, proteins and micronutrients wheat grains accumulate a highly diverse set of phytochemicals.
This work aimed at the development and validation of an analytical workflow for comprehensive profiling of semi-polar phytochemicals in whole wheat grains.
Reversed-phase ultra-high performance liquid chromatography coupled with electrospray ionization quadrupole time-of-flight mass spectrometry (UHPLC/ESI-QTOFMS) was used as analytical platform. For annotation of metabolites accurate mass collision-induced dissociation mass spectra were acquired and interpreted in conjunction with literature data, database queries and analyses of reference compounds.
Based on reversed-phase UHPLC/ESI-QTOFMS an analytical workflow for comprehensive profiling of semi-polar phytochemicals in whole wheat grains was developed. For method development the extraction procedure and the chromatographic separation were optimized. Using whole grains of eight wheat cultivars a total of 248 metabolites were annotated and characterized by chromatographic and tandem mass spectral data. Annotated metabolites comprise hydroquinones, hydroxycinnamic acid amides, flavonoids, benzoxazinoids, lignans and other phenolics as well as numerous primary metabolites such as nucleosides, amino acids and derivatives, organic acids, saccharides and B vitamin derivatives. For method validation, recovery rates and matrix effects were determined for ten exogenous model compounds. Repeatability and linearity were assessed for 39 representative endogenous metabolites. In addition, the accuracy of relative quantification was evaluated for six exogenous model compounds.
In conjunction with non-targeted and targeted data analysis strategies the developed analytical workflow was successfully applied to discern differences in the profiles of semi-polar phytochemicals accumulating in whole grains of eight wheat cultivars.
小麦（Triticum aestivum）是全球最重要的主食作物之一，也是人类营养的重要来源。除了淀粉、蛋白质和微量营养素外，小麦籽粒还积累了高度多样化的植物化学物质。
本研究旨在开发和验证一种用于全面分析全麦籽粒中半极性植物化学物质的分析工作流程。
反相超高效液相色谱-电喷雾电离四极杆飞行时间质谱联用（UHPLC/ESI-QTOFMS）被用作分析平台。为了注释代谢物，获得了精确质量碰撞诱导解离质谱，并结合文献数据、数据库查询和参考化合物分析进行解释。
基于反相 UHPLC/ESI-QTOFMS，开发了一种用于全面分析全麦籽粒中半极性植物化学物质的分析工作流程。为了进行方法开发，优化了提取程序和色谱分离。使用八种小麦品种的完整麦粒，共注释和表征了 248 种代谢物，其依据是色谱和串联质谱数据。注释的代谢物包括对苯二酚、羟基肉桂酰胺、类黄酮、苯并恶嗪、木脂素和其他酚类，以及许多初级代谢物，如核苷、氨基酸及其衍生物、有机酸、糖和 B 族维生素衍生物。为了进行方法验证，测定了十种外源性模型化合物的回收率和基质效应。评估了 39 种代表性内源性代谢物的重复性和线性。此外，还评估了六种外源性模型化合物相对定量的准确性。
结合非靶向和靶向数据分析策略，成功应用所开发的分析工作流程来辨别八种小麦品种完整麦粒中积累的半极性植物化学物质图谱的差异。
