Rugged analytical methods for the screening and identity confirmation of anthocyanins require a dedicated sample preparation, chromatographic setup, and the reliable generation of multiple identification points to confirm identity against the wide range of phenolic compounds typically present in food, beverage, and plant material samples. To this end, combinations of spectroscopic and mass spectrometric detection are frequently employed for this application to provide higher confidence in the absence of authentic standards. In the present work, low‐field drift tube ion mobility (DTIM) separation is evaluated for this task using a LC–DAD–DTIM–QTOFMS method. DTIM‐MS allows accurate determination of collision cross sections (^DTCCS) for all analysed compounds as well as a precise alignment tool for reconciling fragment and precursor ions in data independent acquisition mode. The presented approach thereby allows for an anthocyanin screening method taking true advantage of all dimensions of the analytical platform: relative retention (RPLC), UV/VIS absorption spectrum, accurate mass, ^DTCCS_N2, and confirmed high‐resolution fragment ions. From the analysis of authentic standards and several berry samples primarily from the Vaccinium genus, Level 1 confirmation data for six anthocyanins from the cyanidin family, and Level 2 confirmation for a further 29 anthocyanins confirmed in berry samples is provided. The method and accompanying dataset provided as part of this work provides a means to develop anthocyanin screening methods using the ion mobility dimension as an additional alignment and filtering parameter in data independent analysis acquisition across any LC–IM–MS platform.

中文翻译：

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通过 LC-DAD-IM-QTOFMS 鉴定浆果中的花青素

用于花青素筛选和身份确认的坚固分析方法需要专门的样品制备、色谱设置和可靠生成的多个识别点，以确认食品、饮料和植物材料样品中通常存在的各种酚类化合物的身份。为此，该应用经常采用光谱和质谱检测的组合，以在缺乏可靠标准的情况下提供更高的置信度。在目前的工作中，使用 LC-DAD-DTIM-QTOFMS 方法评估了该任务的低场漂移管离子迁移率 (DTIM) 分离。DTIM-MS 可以准确测定碰撞截面 ( ^DT CCS) 用于所有分析的化合物，以及用于在数据独立采集模式下协调碎片离子和母离子的精确对齐工具。因此，所提出的方法允许花青素筛选方法真正利用分析平台的所有维度：相对保留 (RPLC)、UV/VIS 吸收光谱、精确质量、^DT CCS _N2和已确认的高分辨率碎片离子。来自对主要来自牛痘的真实标准品和几种浆果样品的分析提供了来自花青素家族的 6 种花青素的 1 级确认数据，以及浆果样品中确认的另外 29 种花青素的 2 级确认数据。作为这项工作的一部分提供的方法和随附的数据集提供了一种方法，可以在任何 LC-IM-MS 平台上的数据独立分析采集中使用离子迁移率维度作为额外的对齐和过滤参数来开发花青素筛选方法。