超高效液相色谱-高分辨质谱组学技术鉴别咖啡掺假

Identification of coffee adulteration by ultra performance liquid chromatography-high resolution mass spectrometry combined with omics technology

中文关键词:  超高效液相色谱-高分辨质谱法  组学技术  咖啡  鉴别  掺假

英文关键词:ultra performance liquid chromatography-high resolution mass spectrometry  omics technology  coffee  identification: adulteration

中文摘要:

      目的 采用超高效液相色谱-高分辨质谱法(ultra performance liquid chromatography-high resolution mass spectrometry, UPLC-HRMS)对咖啡及其掺假物建立高分辨质谱数据库, 建立一种基于组学技术对咖啡掺假进行鉴别的方法。方法 咖啡及其掺假物经甲醇-水(7:3, V:V)超声提取后, 经BEH C18色谱柱(2.1 mm×100 mm, 1.7 μm)分离, 电喷雾电离(electrospray ionization, ESI)离子源, 在高分辨质谱Full MS/dd MS2扫描模式下采集数据, 建立咖啡及掺假物黑玉米、黑豆、大麦的高分辨质谱数据。采用Compound Discoverer 3.3 (CD 3.3)组学软件对UPLC-HRMS数据进行主成分分析(principal component analysis, PCA)和火山图差异分析, 根据咖啡及掺假物中差异化合物的精准分子质量数、母离子同位素组成及碎片离子信息质量信息检索mzCloud和Chem Spider在线数据库, 对差异成分进行匹配鉴定。结果 PCA结果表明咖啡与掺假物黑玉米、黑豆、大麦明显分离, 说明化合物成分差异显著, 通过差异性分析, 筛选并鉴定出23个特征差异成分, 可以对咖啡进行掺假鉴别。结论 利用组学技术建立了咖啡中高通量、准确的掺假鉴别方法, 对进一步建立基于差异性标志物快速定量的掺假鉴别技术具有重要的意义。

英文摘要:

      Objective To establish a high-resolution mass spectrometry database for coffee and its adulterants by ultra performance liquid chromatography-high resolution mass spectrometry (UPLC-HRMS), and establish a method for identifying coffee adulterants based on omics technology. Methods Coffee and its adulterants were extracted by methanol-water (7:3, V:V) ultrasonic wave, separated by BEH C18 column (2.1 mm×100 mm, 1.7 μm), electrospray ionization (ESI) ion source, and the data were collected in the scanning mode of Full MS/dd MS2, and the high-resolution mass spectrometry data of coffee and adulterants such as black corn, black beans and barley were established. The UPLC-HRMS data were analyzed by principal component analysis (PCA) and volcano diagram difference analysis with Compound Discoverer 3.3 (CD 3.3) omics software. According to the precise molecular weight, parent ion isotope composition and fragment ion information quality information of different compounds in coffee and adulterants, the online databases of mzCloud and Chem Spider were searched, and the different components were matched and identified. Results PCA results showed that coffee was obviously separated from adulterants such as black corn, black beans and barley, which indicated that the composition of the compounds was significantly different. Through difference analysis, 23 characteristic difference components were screened and identified to identify coffee adulteration. Conclusion This method is high-throughput, accurate, which can identify the coffee by using omics technology and is of great significance to further establish a rapid quantitative identification technology by using differential markers.