LC-MS/MS结合分子网络技术快速鉴定生三七和砂烫三七的三萜皂苷类成分

陈兴龙; 周堂; 白同尘; 张海莹; 侯博; 张荣平

doi:10.12452/j.fxcsxb.23110902

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LC-MS/MS结合分子网络技术快速鉴定生三七和砂烫三七的三萜皂苷类成分

研究报告 | 更新时间：2024-03-13

- LC-MS/MS结合分子网络技术快速鉴定生三七和砂烫三七的三萜皂苷类成分
- Rapid Identification of Triterpenoid Saponins from Panax Notoginseng and Processed Panax Notoginseng with Hot Sand Based on LC-MS/MS Combined with Molecular Network Technology
- 分析测试学报 2024年43卷第3期页码：421-431
- 作者机构：
  
  云南中医药大学中药学院暨云南省南药可持续利用研究重点实验室，云南昆明 650500
- 作者简介：
  
  张荣平，博士，教授，研究方向：中药药效物质基础，E-mail：zhrpkm@163.com
- 基金信息：
  
  国家自然科学基金项目(32160107);云南省基础研究计划-青年项目(202201AU070166);“云岭学者”支持计划;云南省重点领域科技计划项目(202303AC100025)
- DOI：10.12452/j.fxcsxb.23110902
  中图分类号： O657.7;R282.6
- 纸质出版日期：2024-03-15，
  
  收稿日期：2023-11-09，
  
  修回日期：2023-12-28，
- 稿件说明：
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陈兴龙,周堂,白同尘等.LC-MS/MS结合分子网络技术快速鉴定生三七和砂烫三七的三萜皂苷类成分[J].分析测试学报,2024,43(03):421-431.

CHEN Xing-long,ZHOU Tang,BAI Tong-chen,et al.Rapid Identification of Triterpenoid Saponins from Panax Notoginseng and Processed Panax Notoginseng with Hot Sand Based on LC-MS/MS Combined with Molecular Network Technology[J].Journal of Instrumental Analysis,2024,43(03):421-431.
陈兴龙,周堂,白同尘等.LC-MS/MS结合分子网络技术快速鉴定生三七和砂烫三七的三萜皂苷类成分[J].分析测试学报,2024,43(03):421-431. DOI： 10.12452/j.fxcsxb.23110902.

CHEN Xing-long,ZHOU Tang,BAI Tong-chen,et al.Rapid Identification of Triterpenoid Saponins from Panax Notoginseng and Processed Panax Notoginseng with Hot Sand Based on LC-MS/MS Combined with Molecular Network Technology[J].Journal of Instrumental Analysis,2024,43(03):421-431. DOI： 10.12452/j.fxcsxb.23110902.

摘要

采用液相色谱-串联质谱（LC-MS/MS）和分子网络技术，快速鉴定了生三七和砂烫三七中的三萜皂苷类成分。通过170~220 ℃高温河砂炒制获得砂烫三七，70% 乙醇-水回流提取获得生三七和砂烫三七浸膏，利用D101大孔树脂以70%乙醇-水洗脱获得三七总皂苷。采用Agilent C

色谱柱（100 mm×2.1 mm，3.5 µm），以0.05%甲酸-水和乙腈为流动相进行梯度洗脱，在负离子模式下采集三萜皂苷对照品、生三七总皂苷和砂烫三七总皂苷的二级质谱信息。将经格式转换后的MS/MS数据上传至全球天然产物社会分子网络（GNPS）平台计算分析，借助Cytoscape 3.9.1软件构建可视化分子网络，获得生三七和砂烫三七三萜皂苷的分子网络图。根据对照品、保留时间、特征碎片离子、MS/MS裂解规律和文献报道等信息，从生三七中鉴定出50个三萜皂苷，从砂烫三七中鉴定出60个三萜皂苷，二者共有23个皂苷类成分；生三七单独含有27个成分，包括11个丙二酰基取代的皂苷；砂烫三七单独含有37个成分，包括19个乙酰基取代的成分。其中有11个成分通过对照品进行验证。采用高效液相色谱法测定了生三七和砂烫三七总皂苷中人参皂苷Rb1、Rg1、Rg3、Rh4、Rk3和三七皂苷R1的含量，发现生三七中原生皂苷的含量较高，砂烫三七中转化皂苷的含量较高。

Abstract

Triterpenoid saponins from

Panax notoginseng

and processed

Panax notoginseng

with hot sand were fast identified based on liquid chromatography-tandem mass spectrometry（LC-MS/MS） combined with molecular network technology. The processed

Panax notoginseng

was obtained using sand roasting at 170-220 ℃.

Panax notoginseng

and processed

Panax notoginseng

were extracted with 70% ethanol-water under reflux and the extractions were subjected to D101 macroporous resin eluting with 70% ethanol-water to afford the total saponins. The Agilent C

column（100 mm×2.1 mm，3.5 μm） was selected for gradient elution with 0.05% formic acid-water and acetonitrile as the mobile phases，and mass spectrometry data of the reference substances and total saponins were collected in negative ion mode. After format conversion，the MS/MS data were uploaded to the Global Natural Products Social Molecular Network（GNPS） to establish a molecular network and the visualization was performed in Cytoscape 3.9.1. According to the similarity of reference substances，retention times，characteristic fragment ions，MS/MS fragmentation rules，and literatures，50 triterpenoid saponins were identified from

Panax notoginseng

and 60 triterpenoid saponins were characterized from processed

Panax notoginseng

with hot sand in which 23 saponins were found in both of them

There were 27 components in

Panax notoginseng

alone，including 11 malonyl-glucoside substituted saponins. The processed

Panax notoginseng

with hot sand contained 37 saponins alone，including 19 acetyl-glucoside substituted compounds. Eleven of these saponins were verified by reference substances. The quantitative analysis of ginsenoside Rb1，Rg1，Rg3，Rh4，Rk3，and notoginsenoside R1 in the total saponins of

Panax notoginseng

and processed

Panax notoginseng

with hot sand were determined by high performance liquid chromatography. The results showed that

Panax notoginseng

mainly contained primary saponins and the processed

Panax notoginseng

with hot sand mainly contained transformed saponins.

关键词

生三七砂烫三七三萜皂苷液相色谱-串联质谱分子网络

Keywords

Panax notoginsengprocessed Panax notoginseng with hot sandtriterpenoid saponinsLC-MS/MSmolecular network

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