Rapid screening and characterization of 2-(2-phenylethyl)chromones in agarwood by UHPLC-Q-Exactive Orbitrap-MS

• Published in: Food chemistry 2023-10, Vol.424, p.136400-136400, Article 136400
• Main Authors: Du, Zhen, Wang, Huanjun, Li, Xueling, Dong, Meiyue, Chi, Bingqing, Tian, Zhenhua, Wang, Zhenguo, Jiang, Haiqiang
• Format: Article
• Language: English
• Subjects: 2-(2-phenylethyl)chromones; Agarwood; Chemical structural characterization; Chromatography, High Pressure Liquid; Chromones; Flavonoids; Mass defect filter; Spices; Tandem Mass Spectrometry; Thymelaeaceae; UHPLC-Q-Exactive Orbitrap-MS
• ISSN: 0308-8146; 1873-7072
• DOI: 10.1016/j.foodchem.2023.136400

•A data filtering and identification strategy for the rapid identification of 2-(2-phenethyl)chromones in agarwood based on the UHPLC-Q-Exactive Orbitrap-MS was developed.•Mass defect filter windows were established based on Excel software settings of Microsoft office platform to filter compounds.•First detailed study of PEC monomers and their dimers based on LC-MS/MS.•A total of 138 2-(2-phenethyl)chromones were preliminarily identified from the agarwood extract, including 108 2-(2-phenethyl)chromone monomers and 30 2-(2-phenylethyl)chromone dimers. The purpose of this study is to develop an improved comprehensive data filtering strategy, which was implemented primarily through the Microsoft Office platform’s Excel software for rapid screening of potential 2-(2-phenylethyl)chromone (PEC) monomers and their dimers (PEC dimers) obtained from agarwood. A total of 108 PEC monomers and 30 PEC dimers in agarwood were characterized. In conclusion, the results obtained in this work could provide useful information for the future utilization of agarwood. In particular, it is the first time to conduct an in-depth analysis of the MS/MS fragmentation behavior of a large number of PEC monomers and PEC dimers, including the identification of substituent positions of them. The proposed data filtering strategy could improve the comprehensive characterization efficiency of complex components in spices.