基于 UPLC-Q-TOF-MS/MS和FBMN技术快速分析合欢皮化学成分

Rapid Identification of Chemical Constituents in Albizia julibrissin Durazz. Using UPLC-Q-TOF-MS/MS and Feature-Based Molecular Networking Techniques

关键词:  合欢皮  UPLC-Q-TOF-MS /MS  特征分子网络  裂解规律  脂肪酸类  木脂素类

Key words:  Albizia julibrissin Durazz.  feature-based molecular networking  UPLC-Q-TOF-MS/MS  fragmentation pattern  fatty acids  lignans

摘要:

摘要：目的 采用超高效液相色谱-四极杆-飞行时间串联质谱(UPLC-Q-TOF-MS/MS)技术，建立特征分子网络(Feature-Based Molecular Networking，FBMN)对合欢皮Albizia julibrissin Durazz.化学成分进行系统地分析鉴定。方法 采用Agilent ZORBAX Eclipse Plus C18(3.0 mm×100 mm1.8 μm)色谱柱，以乙腈-0.1%甲酸水为流动相，梯度洗脱，在电喷雾离子源(ESI)在正、负离子模式下，采集合欢皮及对照品MS/MS数据，再结合各成分MS/MS离子碎片的相似度创建全球天然产物社会分子网络(Global Natural Products Social Molecular Networking，GNPS)后可视化特征分子网络(FBMN)，根据化合物的精确相对分子质量、特征碎片离子、对照品及数据库等匹配结果快速鉴定合欢皮醇提物的化学成分。结果 从合欢皮中共鉴定出60个化学成分，包括23个脂肪酸类、12个木脂素类、7个生物碱类、3个糖苷类和15个其他类，首次从合欢皮中鉴定出46个化学成分，其中9S-羟基-10E,12Z,15Z-十八碳三烯酸、Pinellic acid以及一对同分异构体由 FBMN 结果推测鉴定解析，并进一步探讨了主要成分脂肪酸、木脂素类化合物的裂解规律以及网络节点的关联性。结论 UPLC-Q-TOF-MS/MS结合FBMN能快速、系统、全面地鉴定合欢皮化学成分及其同分异构体，为其药效物质基础及质量控制研究奠定基础。

Abstract:

ABSTRACT: OBJECTIVE To establish a feature-based molecular networking (FBMN) for systematic analysis and identification of the chemical components of Albizia julibrissin Durazz. by ultra performance liquid chromatography-quadrupole-time of flight tandem mass spectrometry (UPLC-Q-TOF-MS/MS) technology. METHODS Agilent ZORBAX Eclipse Plus C18 (3.0 mm×100 mm1.8 μm) column was used with acetonitrile-0.1% formic acid water as the mobile phase for gradient elution. The MS/MS data of Albizia julibrissin Durazz. and reference substances were collected under the electrospray ion source (ESI) in positive and negative ion modes. The Global Natural Products Social Molecular Networking (GNPS) was created based on the similarity of the MS/MS ion fragments of each component, and the post-visualization feature molecular network (FBMN) was used to quickly identify the chemical components of the alcohol extract of Albizia julibrissin Durazz. according to the precise relative molecular mass of the compounds, characteristic fragment ions, reference substances and database matching results. RESULTS A total of 60 chemical components were identified from the bark of Albizia julibrissin Durazz., including 23 fatty acids, 12 lignans, 7 alkaloids, 3 glycosides, and 15 others. This study identified 46 chemical constituents from Albizia julibrissin Durazz. for the first time. Among these, 9-hydroxy-10,12,15-octadecatrienoic acid, Pinellic acid, and a pair of isomers were putatively identified via FBMN-based analysis.The fragmentation rules of the main components of fatty acids and lignan compounds, as well as the correlation of network nodes, were further explored. CONCLUSION UPLC-Q-TOF-MS/MS combined with feature-based molecular networking (FBMN) allows rapid and comprehensive identification of chemical constituents and isomers in Albizia julibrissin Durazz., providing a basis for studying its pharmacodynamic material basis and quality control.