卫瑞, 杨琳娇, 秦雪梅, 李震宇. 基于UPLC-Q-TOF-MS/MS和分子网络技术快速鉴定芦笋茎皮中的化学成分J. 药学学报, 2022, 57(9): 2839-2850. DOI: 10.16438/j.0513-4870.2022-0652
引用本文: 卫瑞, 杨琳娇, 秦雪梅, 李震宇. 基于UPLC-Q-TOF-MS/MS和分子网络技术快速鉴定芦笋茎皮中的化学成分J. 药学学报, 2022, 57(9): 2839-2850. DOI: 10.16438/j.0513-4870.2022-0652
WEI Rui, YANG Lin-jiao, QIN Xue-mei, LI Zhen-yu. Rapid identification of chemical constituents in the dried stem bark of Asparagus officinalis L. based on UPLC-Q-TOF-MS/MSJ. Acta Pharmaceutica Sinica, 2022, 57(9): 2839-2850. DOI: 10.16438/j.0513-4870.2022-0652
Citation: WEI Rui, YANG Lin-jiao, QIN Xue-mei, LI Zhen-yu. Rapid identification of chemical constituents in the dried stem bark of Asparagus officinalis L. based on UPLC-Q-TOF-MS/MSJ. Acta Pharmaceutica Sinica, 2022, 57(9): 2839-2850. DOI: 10.16438/j.0513-4870.2022-0652

基于UPLC-Q-TOF-MS/MS和分子网络技术快速鉴定芦笋茎皮中的化学成分

Rapid identification of chemical constituents in the dried stem bark of Asparagus officinalis L. based on UPLC-Q-TOF-MS/MS

  • 摘要: 本研究采用超高效液相-四级杆-飞行时间高分辨质谱联用(UPLC-Q-TOF-MS/MS) 结合分子网络技术快速分析鉴定两种芦笋茎皮中的化学成分。通过化合物精确分子量、MS/MS裂解规律和文献报道数据等信息对两种芦笋茎皮中的化学成分进行鉴定, 并根据MS/MS碎片的相似性创建分子网络。两种芦笋茎皮共鉴定107个化合物, 包括皂苷类化合物46个、黄酮类化合物13个, 有机酸类、氨基酸类和糖类等其他类成分48个。两种芦笋茎皮成分种类差异明显, 白笋茎皮中富含皂苷类成分, 而绿笋茎皮中富含黄酮类成分。本研究运用液质联用结合分子网络技术对芦笋茎皮中的化学成分进行快速分析, 利用HIT 2.0中草药成分靶点数据库结合文献报道确定了芦笋茎皮中10个皂苷和黄酮类成分对乳腺癌的45个作用靶点, 为芦笋资源的开发利用奠定了理论基础。

     

    Abstract: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry (UPLC-Q-TOF-MS/MS) coupled with a molecular network analysis strategy was used to identify the chemical constituents of the stem bark of two kinds of asparagus. The chemical constituents were identified by determining an accurate molecular weight, the fragmentation pathway, and comparison with the mass spectrometry data from the references. A molecular network was established based on the similarity of MS/MS fragmentation patterns. A total of 107 compounds were identified or tentatively deduced, which included 46 saponins, 13 flavonoids, and 48 other compounds. The chemical compounds identified in the stem bark of white and green asparagus differed greatly: the white asparagus was rich in saponins, while the green asparagus was rich in flavonoids. In conclusion, the chemical constituents of asparagus stem bark were characterized rapidly using UPLC-Q-TOF-MS/MS and molecular network analysis, with 10 compounds and 45 targets determined from the HIT 2.0 herbal ingredients' targets platform. This work will provide a theoretical basis for the resource utilization of asparagus.

     

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