摘要
采用高效液相色谱-四极杆-飞行时间质谱联用(HPLC-Q-TOF-MS)技术,研究构建了一种沉香数字化色谱-质谱指纹图谱的新方法。沉香药材经乙醇提取后,采用HPLC-Q-TOF-MS测定,并同时采集HPLC-Q-TOF-MS及液相色谱-紫外数据,得到液相色谱-紫外检测(HPLC-UV)色谱图和高分辨飞行时间质谱(TOF-MS)总离子流色谱图。对色谱图中的各个色谱峰进行精确质量数识别,建立数字化指纹图谱,以精确质量数结合保留时间表征沉香中的化学成分,即为每个色谱峰给出具有唯一性的数字信息,以数字化的形式反映其化学成分,并根据精确质量及同位素推算出分子式,结合二级质谱及文献资料共鉴定出30个化学成分。该方法对沉香的每种化学成分给出了类似于身份认定的数字化信息,具有唯一性,能全面反映沉香的物质成分,可为沉香的药理、药效及质量标准研究提供科学的数据。
A novel method of digital chromatography-mass spectrometry fingerprints of agarwood was established by high performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry(HPLC-Q-TOF-MS).The agarwood sample was ultrasonically extracted with ethanol,then determined by HPLC-Q-TOF-MS,thus high performance liquid chromatography-ultraviolet(HPLC-UV)chromatograms and total ion chromatograms of high resolution time-of-flight mass spectrometry(TOF-MS)could be obtained simultaneously.Establishment of the digital fingerprints was conducted by acquiring the exact mass number of each peak combined with retention time in the chromatogram,so as to obtain the unique digital information of each peak and characterize its chemical composition in digital form,and finally deduce its molecular formula by exact mass and isotopes.A total of 30 components were identified by secondary mass spectrometry and literature data.The method could provide the digital information similar to identification for each chemical component of agarwood.The compositions of agarwood could be fully acquired as the digital information is unique,and it provides scientific data for the researches on pharmacology,pharmacodynamics and quality specification of agarwood.
作者
吴惠勤
黄芳
黄晓兰
罗辉泰
谢淑桐
周熙
WU Hui-qin;HUANG Fang;HUANG Xiao-lan;LUO Hui-tai;XIE Shu-tong;ZHOU Xi(Guangdong Provincial Public Laboratory of Analysis and Testing Technology,China National Analytical Center Guangzhou,Guangzhou 510070,China)
出处
《分析测试学报》
CAS
CSCD
北大核心
2020年第1期89-98,共10页
Journal of Instrumental Analysis
基金
广东省科技计划项目(2016A040403063).
