化学
碎片(计算)
色谱法
保留时间
计算机科学
操作系统
作者
Quan‐Fei Zhu,Na An,Yu‐Qi Feng
出处
期刊:Analytical Chemistry
[American Chemical Society]
日期:2020-10-14
卷期号:92 (21): 14528-14535
被引量:20
标识
DOI:10.1021/acs.analchem.0c02719
摘要
Hydroxy fatty acids are a class of bioactive compounds in a variety of organisms. The identification of hydroxy fatty acids in biological samples has still been a challenge because of their low abundance, high structural similarity, and limited availability of authentic hydroxy fatty acid standards. Here, we present a strategy for the annotation of saturated monohydroxyl fatty acids (OH-FAs) based on the integration of chromatographic retention rules and MS2 fragmentation patterns. Thirty-nine authentic OH-FA standards were used to investigate their retention behavior on a reversed-phase stationary phase (C18) of liquid chromatography, and we found that their retention simultaneously follows two kinds of "carbon number rules". Using the "carbon number rules", the retention index (RI) of all OH-FAs that contain carbon numbers from 8 to 18 (C8-18) can be predicted. Additionally, by studying the MS2 fragmentation of OH-FAs under collision-induced dissociation, we found that the intensity ratio (IR) of the characteristic fragment ions ([M + H]+-63 and [M + H]+-45) is closely related to the position of the hydroxyl group on the OH-FA structure, which is helpful to further identify and confirm the OH-FA isomers. As a result, 97 of 107 potential OH-FAs detected in honey, human serum, and rice seedling by chemical isotope labeling-assisted liquid chromatography-mass spectrometry were annotated upon the RI matching and IR confirming. Furthermore, in order to simplify the annotation process of OH-FAs, we constructed an OH-FA library to facilitate the annotation of OH-FAs. Overall, this study provides a new and promising tool for the in-depth annotation of OH-FA isomers.
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