Currently, feature annotation remains one of the main challenges in untargeted metabolomics. In this context, the information provided by high‐resolution mass spectrometry (HRMS) in addition to accurate mass can improve the quality of metabolite annotation, and MS/MS fragmentation patterns are widely used. Accurate mass and a separation index, such as retention time or effective mobility (μ_eff), in chromatographic and electrophoretic approaches, respectively, must be used for unequivocal metabolite identification. The possibility of measuring collision cross‐section (CCS) values by using ion mobility (IM) is becoming increasingly popular in metabolomic studies thanks to the new generation of IM mass spectrometers. Based on their similar separation mechanisms involving electric field and the size of the compounds, the complementarity of ^DTCCS_N2 and μ_eff needs to be evaluated. In this study, a comparison of ^DTCCS_N2 and μ_eff was achieved in the context of feature identification ability in untargeted metabolomics by capillary zone electrophoresis (CZE) coupled with HRMS. This study confirms the high correlation of ^DTCCS_N2 with the mass of the studied metabolites as well as the orthogonality between accurate mass and μ_eff, making this combination particularly interesting for the identification of several endogenous metabolites. The use of IM‐MS remains of great interest for facilitating the annotation of neutral metabolites present in the electroosmotic flow (EOF) that are poorly or not separated by CZE.

中文翻译：

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毛细管电泳与质谱联用中的离子迁移率评估，用于代谢组学中的鉴定

目前，特征注释仍然是非靶向代谢组学的主要挑战之一。在这种情况下，高分辨率质谱 (HRMS) 提供的信息以及精确质量数可以提高代谢物注释的质量，并且 MS/MS 碎裂模式被广泛使用。准确的质量数和分离指数，例如保留时间或有效迁移率 ( μ _eff)，在色谱法和电泳法中，必须分别用于明确的代谢物鉴定。由于新一代 IM 质谱仪，使用离子迁移率 (IM) 测量碰撞截面 (CCS) 值的可能性在代谢组学研究中变得越来越流行。基于它们涉及电场和化合物大小的相似分离机制，需要评估^DT CCS _N2和μ _eff的互补性。本研究比较了^DT CCS _N2和μ _eff通过毛细管区带电泳 (CZE) 结合 HRMS，在非靶向代谢组学的特征识别能力的背景下实现。该研究证实了^DT CCS _N2与所研究代谢物质量的高度相关性以及精确质量数和μ _eff之间的正交性，使得这种组合对于几种内源性代谢物的鉴定特别有趣。IM-MS 的使用对于促进电渗流 (EOF) 中存在的中性代谢物的注释仍然具有重要意义，这些代谢物被 CZE 分离不佳或未分离。