Ion-Pair Selection Method for Pseudotargeted Metabolomics Based on SWATH MS Acquisition and Its Application in Differential Metabolite Discovery of Type 2 Diabetes

doi:10.1021/acs.analchem.8b02377

	Ion-Pair Selection Method for Pseudotargeted Metabolomics Based on SWATH MS Acquisition and Its Application in Differential Metabolite Discovery of Type 2 Diabetes
	Yin, Peiyuan 2,4; Wang, Lichao 1,2,4; Su, Benzhe 3; Zeng, Zhongda 2; Li, Chao 3; Zhao, Xinjie 2,4; Lv, Wangjie 2,4; Xuan, Qiuhui 2,4; Ouyang, Yang 2,4; Zhou, Lina 2,4
刊名	ANALYTICAL CHEMISTRY
	2018-10-02
卷号	90 期号:19 页码:11401-11408
ISSN号	0003-2700
DOI	10.1021/acs.analchem.8b02377
通讯作者	Xu, Guowang(xugw@dicp.ac.cn)
英文摘要	The pseudotargeted metabolomics method integrates advantages of nontargeted and targeted analysis because it can acquire data of metabolites in the multireaction monitoring (MRM) mode of mass spectrometry (MS) without needing standards. The key is the ion-pair information collection from samples to be analyzed. It is well-known that sequential windowed acquisition of all theoretical Fragment ion (SWATH) MS mode can acquire MS2 information to a maximum extent. To expediently acquire as many ion-pairs as possible with optimal collision energy (CE), an ion-pair selection approach based on SWATH MS acquisition with variable isolation windows was developed in this study. Initially, nontargeted acquisition of all metabolites information in plasma Standard Reference Material (SRM 1950) was performed by ultra high-performance liquid chromatography (UHPLC)-quadrupole time-of-flight (Q-TOF) MS platform with three CEs. With the help of software tool, the ion-pairs of unique metabolites were gained. Then they were validated in scheduled MRM coupled with UHPLC. After removing false positive, the ion-pairs with an optimal CE was integrated. A total of 1373 unique metabolite ion-pairs were obtained at positive ion mode. And repeatability of the established pseudotargeted approach was evaluated by intraday and interday precision. The results demonstrated the method was stable, reliable, and suitable for metabolomics study. As an application example, alterations of serum metabolites in Type 2 diabetes were investigated by using the established method. This work provides a pseudotargeted ion-pair selection method based on SWATH MS acquisition with the characters of increased metabolite coverage, suitable CE, and convenient processing.
资助项目	National Key Research and Development Program of China[2017YFC0906900] ; National Key Research and Development Program of China[2016YFC0903302] ; key foundation from the National Natural Science Foundation of China[21435006] ; innovation program of science and research from the DICP, CAS[DICP TMSR201601] ; [21575140]
WOS关键词	DATA-INDEPENDENT ACQUISITION ; TANDEM MASS-SPECTROMETRY ; INFORMATION-DEPENDENT ACQUISITION ; LIQUID-CHROMATOGRAPHY ; BIOMARKER DISCOVERY ; TARGETED METABOLOMICS ; ACID-METABOLISM ; SPECTRA SWATH ; HUMAN URINE ; MS/MS
WOS研究方向	Chemistry
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000446542600034
资助机构	National Key Research and Development Program of China ; National Key Research and Development Program of China ; key foundation from the National Natural Science Foundation of China ; key foundation from the National Natural Science Foundation of China ; innovation program of science and research from the DICP, CAS ; innovation program of science and research from the DICP, CAS ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; key foundation from the National Natural Science Foundation of China ; key foundation from the National Natural Science Foundation of China ; innovation program of science and research from the DICP, CAS ; innovation program of science and research from the DICP, CAS ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; key foundation from the National Natural Science Foundation of China ; key foundation from the National Natural Science Foundation of China ; innovation program of science and research from the DICP, CAS ; innovation program of science and research from the DICP, CAS ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; key foundation from the National Natural Science Foundation of China ; key foundation from the National Natural Science Foundation of China ; innovation program of science and research from the DICP, CAS ; innovation program of science and research from the DICP, CAS
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/166944]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Xu, Guowang
作者单位	1.Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, CAS Key Lab Separat Sci Analyt Chem, 457 Zhongshan Rd, Dalian 116023, Peoples R China 3.Dalian Univ Technol, Sch Comp Sci & Technol, Dalian 116024, Peoples R China 4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Yin, Peiyuan,Wang, Lichao,Su, Benzhe,et al. Ion-Pair Selection Method for Pseudotargeted Metabolomics Based on SWATH MS Acquisition and Its Application in Differential Metabolite Discovery of Type 2 Diabetes[J]. ANALYTICAL CHEMISTRY,2018,90(19):11401-11408.
APA	Yin, Peiyuan.,Wang, Lichao.,Su, Benzhe.,Zeng, Zhongda.,Li, Chao.,...&Xu, Guowang.(2018).Ion-Pair Selection Method for Pseudotargeted Metabolomics Based on SWATH MS Acquisition and Its Application in Differential Metabolite Discovery of Type 2 Diabetes.ANALYTICAL CHEMISTRY,90(19),11401-11408.
MLA	Yin, Peiyuan,et al."Ion-Pair Selection Method for Pseudotargeted Metabolomics Based on SWATH MS Acquisition and Its Application in Differential Metabolite Discovery of Type 2 Diabetes".ANALYTICAL CHEMISTRY 90.19(2018):11401-11408.