UPLC-Q-TOF/Fast DDA结合UNIFI软件快速检测与鉴定小承气汤的化学成分  

Identification of chemical constituents of Xiaochengqi Decoction by UPLC-Q-TOF/Fast DDA combined with UNIFI software

作　　者：张文文 姚长良 陈雪冰 魏雪梅 陈玲[1,2] 张建青 姚帅 果德安 ZHANG Wen-wen;YAO Chang-liang;CHEN Xue-bing;WEI Xue-mei;CHEN Ling;ZHNAG Jian-qing;YAO Shuai;GUO De-an(School of Chinese Materia Medica,Nanjing University of Chinese Medicine,Nanjing 210023,China;Shanghai Institute of Materia Medica,Chinese Academy of Sciences,Shanghai 201203,China)

机构地区：[1]南京中医药大学新中药学院,江苏南京210023 [2]中国科学院上海药物研究所,上海201203

出　　处：《中国中药杂志》2022年第8期2121-2133,共13页China Journal of Chinese Materia Medica

基　　金：国家重点研发计划项目(2019YFC1711400)。

摘　　要：基于超高效液相色谱串联四极杆飞行时间质谱联用技术(UPLC-Q-TOF)结合Waters UNIFI软件对经典名方小承气汤的化学成分开展了快速定性解析。采用Acquity HSS T3色谱柱(2.1 mm×100 mm,1.8μm),用0.1%甲酸水溶液(A)-乙腈(B)为流动相进行梯度洗脱,流速0.3 mL·min^(-1),柱温30℃,质谱在ESI离子源下,采用正、负离子同时采集小承气汤的质谱数据。采用UPLC-Q-TOF/Fast DDA技术采集的高分辨质谱数据,通过UNIFI软件匹配的结果,结合对照品的保留时间、特征碎片及相关文献比对研究,共鉴定出233个化合物,其中93个化合物归属于酒大黄、104个归属于麸炒枳实、36个归属于姜厚朴。化合物种类主要包括蒽醌类、黄酮类、木脂素类、生物碱类、香豆素类、苯乙醇苷类等。该方法对小承气汤的化学成分进行了快速而系统的分析,对于药效物质基础的阐明和小承气汤的质量控制标准的建立和产品开发等提供了实验依据。Based on the combination of ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry(UPLC-Q-TOF)and Waters UNIFI software,the chemical constituents of the classic prescription Xiaochengqi Decoction were qualitatively analyzed and identified.The UPLC conditions are as follows:Acquity HSS T3 reverse phase column(2.1 mm×100 mm,1.8μm),column temperature of 30℃,mobile phase of 0.1%formic acid aqueous solution(A)-acetonitrile(B),and flow rate of 0.3 mL·min^(-1).High-resolution MS data of Xiaochengqi Decoction were collected in ESI^(+/-)modes by Fast DDA.The structures of the chemical constituents were tentatively characterized or identified by UNIFI software according to the retention time of reference standards and characteristic fragment ions in MS profile,and literature data.A total of 233 components in Xiaochengqi Decoction were identified,with 93 from wine-processed Rhei Radix et Rhizoma,104 from bran-processed Aurantii Fructus Immaturus,and 36 from ginger-processed Magnoliae Officinalis Cortex.These 233 components included anthraquinones,flavonoids,lignans,alkaloids,coumarins,and phenylethanoid glycosides.The result provided experimental evidence for the further study on establishment of quality standard and product development of the formula.

关 键 词：经典名方 小承气汤 UPLC-Q-TOF UNIFI 化学成分 

分 类 号：R286.0[医药卫生—中药学]