Identification of components and metabolites of traditional Chinese medicines (TCMs) employing liquid chromatography-quadrupole time-of-flight mass spectrometry (LC-Q-TOF MS) techniques with information-dependent acquisition (IDA) approaches is increasingly frequent. A current drawback of IDA-MS is that the complexity of a sample might prevent important compounds from being triggered in IDA settings. Sequential window acquisition of all theoretical fragment-ion spectra (SWATH) is a data-independent acquisition (DIA) method where the instrument deterministically fragments all precursor ions within the predefined m/z range in a systematic and unbiased fashion. Herein, the superiority of SWATH on the detection of TCMs’ components was firstly investigated by comparing the detection efficiency of SWATH-MS and IDA-MS data acquisition modes, and sanguisorbin extract was used as a mode TCM. After optimizing the setting parameters of SWATH, rolling collision energy (CE) and variable Q1 isolation windows were found to be more efficient for sanguisorbin identification than the fixed CE and fixed Q1 isolation window. More importantly, the qualitative efficiency of SWATH-MS on sanguisorbins was found significantly higher than that of IDA-MS data acquisition. In IDA mode, 18 kinds of sanguisorbins were detected in sanguisorbin extract. A total of 47 sanguisorbins were detected when SWATH-MS was used under rolling CE and flexible Q1 isolation window modes. Besides, 26 metabolites of sanguisorbins were identified in rat plasma, and their metabolic pathways could be deduced as decarbonylation, oxidization, reduction, methylation, and glucuronidation according to their fragmental ions acquired in SWATH-MS mode. Thus, SWATH-MS data acquisition could provide more comprehensive information for the component and metabolite identification for TCMs than IDA-MS.

使用液相色谱-四极杆飞行时间质谱（LC-Q-TOF MS）技术和信息依赖获取（IDA）方法来鉴定中药（TCM）的成分和代谢物的情况越来越频繁。IDA-MS当前的缺点是样品的复杂性可能会阻止在IDA设置中触发重要的化合物。对所有理论碎片离子谱图（SWATH）进行顺序窗口采集是一种与数据无关的采集（DIA）方法，其中该仪器确定性地将预定义m / z内的所有前体离子碎片化以系统而公正的方式进行搜索。在本文中，首先通过比较SWATH-MS和IDA-MS数据采集模式的检测效率来研究SWATH在中药成分检测方面的优越性，并使用Sanguisorbin提取物作为中药模式。在优化SWATH的设置参数后，发现滚动碰撞能量（CE）和可变Q1隔离窗口比固定的CE和固定的Q1隔离窗口对血红素的识别更为有效。更重要的是，发现SWATH-MS对sanguisorbins的定性效率明显高于IDA-MS数据采集的定性效率。在IDA模式，18种sanguisorbins中检测sanguisorbin提取。在滚动CE和灵活的Q1隔离窗口模式下使用SWATH-MS时，总共检测到47种血红素吸附剂。此外，在大鼠血浆中鉴定出26种sanguisorbins代谢物，根据它们在SWATH-MS模式下获得的碎片离子，可以推断其代谢途径为脱羰，氧化，还原，甲基化和葡糖醛酸化。因此，与IDA-MS相比，SWATH-MS数据采集可以为中药的成分和代谢物鉴定提供更全面的信息。