UPLC―Q―TOF―MS探析茜草炒炭前后化学成分变化.doc

UPLC―Q―TOF―MS探析茜草炒炭前后化学成分变化 　　[摘要]为了探究茜草炒炭对化学成分的影响，利用超高效液相串联四级杆飞行时间质谱（UPLC-Q-TOF-MS）分析茜草和茜草炭的成分，比较炒炭前后化学成分的变化，并运用主成分分析法（PCA）和正交偏最小二乘判别法（OPLS-DA）进行数据统计，寻找茜草炒炭前后的主要差异成分，同时依据一级质谱精确质荷比和二级质谱碎片信息进行结构解析。结果表明：茜草炒炭前后有6种差异较大的成分，根据其在生品和炭品中的峰面积值，选择其中的3种成分作为主要差异成分，并鉴定为光泽汀、异茜草素、1，3，6-三羟基-2-甲基蒽醌，且炒炭后异茜草素、1，3，6-三羟基-2-甲基蒽醌含量显著增加，光泽汀含量明显减少，可作为化学标记物区分生品和炭品。该实验的研究成果对于揭示茜草炒炭的炮制机制具有重要意义，也为茜草炭药效物质基础的阐明提供了重要依据 [关键词] 茜草； 茜草炭； UPLC-Q-TOF-MS； PCA； OPLS-DA [Abstract] In order to explore the effect on chemical constituents after carbonized， the changes of chemical constituents in raw and carbonized Rubiae Radix et Rhizoma were analyzed by UPLC-Q-TOF-MS. The research also used principal component analysis（PCA） and orthogonal partial least squares discriminant analysis（OPLS-DA） for data statistics to find out the main differences on components before and after carbonized. The accurate m/z values of Q-TOF-MS and Q-TOF-MS-MS fragments were applied to identify the structures. The results showed that 6 more discrepant constituents were existed between raw and carbonized Rubiae Radix et Rhizoma. Three constituents were selected as the main discrepant components according to the peak area （276 nm） and identified， as lucidin， xanthopurpurin and 1，3，6-trihydroxy-2-methylanthraquinone. After carbonized， contents of xanthopurpurin and 1，3，6-trihydroxy-2-methylanthraquinone were observably increasing， while lucidin was obviously decreasing. They could be used as the chemical markers for the differentiation between raw and carbonized Rubiae Radix et Rhizoma. The results of this experiment played an important role in the study of processing principle of carbonized Rubiae Radix et Rhizoma. It also provided important evidences for the interpretation of effective material based on carbonized Rubiae Radix et Rhizoma. [Key words] Rubiae Radix et Rhizoma； carbonized Rubiae Radix et Rhizoma； UPLC-Q-TOF-MS； PCA； OPLS-DA 中?茜草为茜草科植物茜草Rubia cordifolia L.的干燥根和根茎，味苦，性寒，归肝经，具有凉血、祛瘀、止血、通经的功效，临床上常用于吐血、衄血、崩漏、外伤出血、瘀