High-throughput multitarget quantitative assay to profile the whole grain-specific phytochemicals alkylresorcinols, benzoxazinoids and avenanthramides in whole grain and grain-based foods

• Published in: Food chemistry Vol. 426; p. 136663
• Main Authors: Yang, Yunjia, Zhou, Yalin, Lyu, Ying, Shao, Bing, Xu, Yajun
• Format: Journal Article
• Language: English
• Published: England Elsevier Ltd 15-11-2023
• Subjects: Analytical method; Benzoxazines; Chromatography, Liquid; Diet; Dietary Fiber - analysis; Edible Grain - chemistry; Fingerprints; LC-MS; Phytochemicals; Specific phytochemicals; Tandem Mass Spectrometry; Whole grains; Whole Grains - chemistry; LC-MS; Specific phytochemicals; Fingerprints; Whole grains; Analytical method
• ISSN: 0308-8146; 1873-7072
• DOI: 10.1016/j.foodchem.2023.136663

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•WG-specific phytochemicals were investigated in-depth by LC-QTOF MS.•Diagnostic fragments and RT prediction models were used for method development.•Simultaneously, 56 ARs, 13 BXs and 19 AVAs were analyzed with high sensitivity.•Quantitation for the first time of ARs, BXs and AVAs in Chinese grain-based foods.•Fingerprint analysis assists in the quality control of WG foods.
Currently, there is a growing interest in using whole grain (WG)-specific phytochemicals to perform WG research, including research on dietary assessment, health mechanisms, and quality control. However, the current approaches used for WG-specific phytochemical analysis cannot simultaneously achieve coverage, specificity, and sensitivity. In the present study, a series of WG-specific phytochemicals (alkylresorcinols (ARs), benzoxazinoids (BXs) and avenanthramides (AVAs)) were identified, and their mass spectrometry (MS) fragmentation mechanism was studied by TOF MS. Based on diagnostic fragmentation ions and retention time prediction models, a LC-MS/MS method was developed. Through this method, 56 ARs, 13 BXs, and 19 AVAs in WGs and grain-based foods were quantified for the first time. This method was validated and yielded excellent specificity, high sensitivity and negligible matrix effects. Finally, we established WG-specific phytochemical fingerprints in a variety of WG and grain-based foods. This method can be used for WG quality control and WG precision nutrition research.