静电场轨道阱超高分辨质谱在新污染物分析中的应用

Application of Orbitrap Ultra-high Resolution Mass Spectrometry on the Analysis of Emerging Contaminants

介绍了静电场轨道阱超高分辨质谱在新污染物分析中的应用,包括靶向定量、靶向筛查和非靶向筛查3个方面。在靶向定量方面,静电场轨道阱可以达到μg/L至ng/L检测限,满足环境中新污染物分析的需求。在靶向筛查方面,静电场轨道阱超高分辨质谱配备了包含上千种新污染物的数据库,可从精确质量数、保留时间、同位素峰形、碎片离子、二级谱图等方面,实现对新污染物的快速筛查。在非靶向筛查方面,该系统可通过智能化的数据采集模式(AcquireX)采集丰富的二级信息,然后通过Compound Discoverer软件流程化地处理数据,包括基于本地和网络数据库的谱图搜索,以及不依赖于数据库的特征碎片查找、中性丢失查找、特征同位素查找、质量亏损计算、分子网络分析等,最大程度地查找和发现未知的新污染物。

This paper introduced the application of orbitrap ultra-high resolution mass spectrometry on the analysis of emerging contaminants,including targeted quantitation,targeted screening,and untargeted screening.On targeted quantitation,orbitrap can achieve a detection limit ofμg/L to ng/L,fulfilling the demands of emerging contaminants analysis in environment.On targeted screening,database containing thousands of emerging contaminants is launched for orbitrap,assisting a fast screening of emerging contaminants via accurate mass,retention time,isotopic distribution,fragment ions and MS 2 library.On untargeted screening,intelligent data acquisition mode AcquireX can acquire abundant MS 2 information,and then data processing workflow is run by Compound Discoverer software,including local and online database search,as well as non-database-relied algorithm such as compound class scoring,neutral loss search,pattern scoring,mass defect calculation and molecular network construction,searching unknown emerging contaminants to the best extent.