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Retention Time and Optimal Collision Energy Advance Structural Annotation Relied on LC-MS/MS: An Application in Metabolite Identification of an Antidementia Agent Namely Echinacoside
Song, Qingqing1; Li, Jun1,2; Huo, Huixia1; Cao, Yan1; Wang, Yitao3; Song, Yuelin1,2; Tu, Pengfei1
2019-11-06
Source PublicationAnalytical Chemistry
ISSN0003-2700
Volume91Issue:23Pages:15040-15048
Abstract

The structural annotation of metabolites now relies heavily on HR-MS/MS information, resulting in ambiguous identities in most cases. More auxiliary evidence is therefore desired to achieve confirmative identification. Herein, we made an attempt to involve retention time (t) along with optimal collision energy (OCE) as the additionally structural clues, and the applicability validation was conducted via confidence-enhanced metabolite characterization of echinacoside, an antidementia drug candidate within clinical trials. Quantitative structure-retention relationships (QSRR) were modeled via assaying 184 authentic compounds on RPLC, HILIC, and serially coupled RPLC and HILIC (RPLC-HILIC). Online energy-resolved MS was developed to yield breakdown graphs for selected ion transitions, and OCE was demonstrated to be superior to CE toward pointedly denoting the bonds-of-interest. Nineteen metabolites (M1-M19) were confidently identified in biological samples from echinacoside-treated rats by analyzing m/z values first to yield empirical formulas and substructures, and t and OCE subsequently contributed to sift the candidate structures. Structural identification was validated by oral administration of three relevant compounds in parallel and chromatographic purification as well. Above all, the integration of retention and dissociation behaviors enabled promoting one step forward for structural annotation confidences merely relied on HR-MS/MS.

DOI10.1021/acs.analchem.9b03720
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry
WOS SubjectChemistry, Analytical
WOS IDWOS:000500838600038
Scopus ID2-s2.0-85075428561
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Cited Times [WOS]:19   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionInstitute of Chinese Medical Sciences
Corresponding AuthorSong, Yuelin; Tu, Pengfei
Affiliation1.Modern Research Center for Traditional Chinese Medicine, School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing, 100029, China
2.Beijing Key Lab for Quality Evaluation of Chinese Meteria Medica, Beijing University of Chinese Medicine, Beijing, 100029, China
3.State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Taipa, 999078, Macao
Recommended Citation
GB/T 7714
Song, Qingqing,Li, Jun,Huo, Huixia,et al. Retention Time and Optimal Collision Energy Advance Structural Annotation Relied on LC-MS/MS: An Application in Metabolite Identification of an Antidementia Agent Namely Echinacoside[J]. Analytical Chemistry,2019,91(23):15040-15048.
APA Song, Qingqing,Li, Jun,Huo, Huixia,Cao, Yan,Wang, Yitao,Song, Yuelin,&Tu, Pengfei.(2019).Retention Time and Optimal Collision Energy Advance Structural Annotation Relied on LC-MS/MS: An Application in Metabolite Identification of an Antidementia Agent Namely Echinacoside.Analytical Chemistry,91(23),15040-15048.
MLA Song, Qingqing,et al."Retention Time and Optimal Collision Energy Advance Structural Annotation Relied on LC-MS/MS: An Application in Metabolite Identification of an Antidementia Agent Namely Echinacoside".Analytical Chemistry 91.23(2019):15040-15048.
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