基于UPLC-Q-TOF-MS结合UNIFI及数据库快速表征鉴定广藿香中非挥发性成分

Rapid characterization and identification of non-volatile constituents in Pogostemonis Herba by UPLC-Q-TOF-MS combined with UNIFI and an in-house library

基于UPLC-Q-TOF-MS技术结合UNIFI软件和自建数据库对广藿香中非挥发性成分进行整体表征和快速鉴定。广藿香50%甲醇提取液采用正、负离子MSE的Continuum扫描模式采集数据,通过已有数据库和系统文献检索构建广藿香化合物库,利用UNIFI软件提取化合物信息并鉴定其结构,基于加合分子离子、精确相对分子质量、特征碎片离子、色谱峰强度并结合对照品的质谱裂解途径和色谱保留行为对软件鉴定结果进行判别分析并对未鉴定化合物进行结构分析。正、负离子模式下共推测鉴定出120个化合物,包括黄酮类、苯丙素类、酚酸类、萜类、脂肪酸类、生物碱类、苯乙醇苷类等,其中16个经对照品准确鉴定,53个化合物可能为首次从广藿香中发现。该研究首次系统表征鉴定了广藿香中非挥发性化学成分,研究结果为广藿香药效物质基础研究、质量控制体系建立及产品开发等提供了一定的科学依据。

This study aimed to characterize and identify the non-volatile components in Pogostemonis Herba by using ultra-performance liquid chromatography-quadrupole-time of flight-mass spectrometry(UPLC-Q-TOF-MS)combined with UNIFI and an in-house library.The chemical components in 50%methanol extract of Pogostemonis Herba were detected by UPLC-Q-TOF-MS in both positive and negative MSE continuum modes.Then,the MS data were processed in UNIFI combined with an in-house library to automatically characterize the metabolites.Based on the multiple adduct ions,exact mass,diagnostic fragment ions,and peak intensity of compounds and the fragmentation pathways and retention behaviors of reference substances,the structures identified by UNIFI were further verified and those of the unidentified compounds were tentatively elucidated.A total of 120 compound structures were identified or tentatively identified,including flavonoids,phenylpropanoids,phenolic acids,terpenes,fatty acids,alkaloids,and phenylethanoid glycosides.Sixteen of them were accurately identified by comparison with reference substances,and 53 compounds were reported the first time for Pogostemonis Herba.This study systematically characterized and identified the non-volatile compounds in Pogostemonis Herba for the first time.The findings provide a scientific basis for revealing the pharmacodynamic material basis,establishing a quality control system,and developing products of Pogostemonis Herba.