Rapid screening and identification of target constituents using full scan-parent ions list-dynamic exclusion acquisition coupled to diagnostic product ions analysis on a hybrid LTQ-Orbitrap mass spectrometer

Zhang, Jiayu; Wang, Zijian; Zhang, Qian; Wang, Fang; Ma, Qun; Lin, Zhaozhou; Lu, Jian‐Qiu; Qiao, Yanjiang

doi:10.1016/j.talanta.2013.11.025

Cited by 72 publications

(31 citation statements)

References 24 publications

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“…The use of hybrid systems incorporating high-efficiency separation techniques such as UHPLC (using sub-2-μm packing materials) and high-accuracy mass measurement via highresolution mass spectrometers has enabled efficient chemical analysis of herbal medicines [8][9][10][11]. Linear trap quadrupoleOrbitrap mass spectrometers facilitate high-accuracy mass measurements of both the precursors and the MS n (n≥2) product ions [12,13]. Data post-processing techniques such as extracted ion chromatography (EIC or XIC) and neutral loss filtering (NLF) can then be used in the analysis of the vast amounts of MS and MS n data acquired.…”

Section: Introductionmentioning

confidence: 99%

An integrated strategy for the systematic characterization and discovery of new indole alkaloids from Uncaria rhynchophylla by UHPLC/DAD/LTQ-Orbitrap-MS

et al. 2015

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The exploration of new chemical entities from herbal medicines may provide candidates for the in silico screening of drug leads. However, this significant work is hindered by the presence of multiple classes of plant metabolites and many re-discovered structures. This study presents an integrated strategy that uses ultrahigh-performance liquid chromatography/linear ion-trap quadrupole/Orbitrap mass spectrometry (UHPLC/LTQ-Orbitrap-MS) coupled with in-house library data for the systematic characterization and discovery of new potentially bioactive molecules. Exploration of the indole alkaloids from Uncaria rhynchophylla (UR) is presented as a model study. Initially, the primary characterization of alkaloids was achieved using mass defect filtering and neutral loss filtering. Subsequently, phytochemical isolation obtained 14 alkaloid compounds as reference standards, including a new one identified as 16,17-dihydro-O-demethylhirsuteine by NMR analyses. The direct-infusion fragmentation behaviors of these isolated alkaloids were studied to provide diagnostic structural information facilitating the rapid differentiation and characterization of four different alkaloid subtypes. Ultimately, after combining the experimental results with a survey of an in-house library containing 129 alkaloids isolated from the Uncaria genus, a total of 92 alkaloids (60 free alkaloids and 32 alkaloid O-glycosides) were identified or tentatively characterized, 56 of which are potential new alkaloids for the Uncaria genus. Hydroxylation on ring A, broad variations in the C-15 side chain, new N-oxides, and numerous O-glycosides, represent the novel features of the newly discovered indole alkaloid structures. These results greatly expand our knowledge of UR chemistry and are useful for the computational screening of potentially bioactive molecules from indole alkaloids. Graphical Abstract A four-step integrated strategy for the systematic characterization and efficient discovery of new indole alkaloids from Uncaria rhynchophylla.

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Section: Introductionmentioning

confidence: 99%

An integrated strategy for the systematic characterization and discovery of new indole alkaloids from Uncaria rhynchophylla by UHPLC/DAD/LTQ-Orbitrap-MS

et al. 2015

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“…Because the peak areas of most screened discriminatory variables were too low to obtain their MS n data, a parent ion list-dynamic exclusion (PIL-DE)-based method for acquiring data was utilized to accomplish the comprehensive acquisition of HRMS 1 and MS n data sets, which greatly helped in the following structural identication. 36 Markers 3A) further conrmed that the sulfate moiety was introduced to the CQA molecule, which has to the best of our knowledge never been reported before. Finally, markers 14-18 were tentatively identied as isomeric CQA sulfate.…”

Section: Integrative Metabonomics Analysismentioning

confidence: 87%

A proposed protocol based on integrative metabonomics analysis for the rapid detection and mechanistic understanding of sulfur fumigation of Chinese herbal medicines

et al. 2019

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“…Ultra-high performance liquid chromatography coupled with Q Exactive Orbitrap-high resolution mass spectrometry (UPLC-Qtrap HRMS) allows the simultaneous acquisition of two different scan types, and provides a higher mass accuracy and mass resolution than any other MS techniques (Shao et al, 2015). Therefore, many studies have described the qualitative analyses of TCMs using UPLC-Qtrap HRMS methods (Adhikari, Boelt, & Fomsgaard, 2016;Zhang et al, 2014).…”

Section: Introductionmentioning

confidence: 99%

Comparison of aerial parts of Astragalus membranaceus and Astragali Radix based on chemical constituents and pharmacological effects

Wang

Lü

et al. 2019

Food and Agricultural Immunology

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This study aims to provide a scientific basis for the comprehensive utilization of the aerial parts of Astragalus membranaceus (APAM). UPLC-Qtrap HRMS was used to identify secondary metabolites in APAM and Astragali Radix (AR), the pharmacological effects of them in N-acetyl phenylhydrazine (APH) and cyclophosphamide (Cy)-induced mice were studied by using 1 H NMR-based metabolomics. The results showed that the secondary metabolites of APAM and AR were different, but that there was no difference in the contents of eight constituent flavonoids and four constituent saponins, which were 0.8800 and 4.4351 mg/g in APAM and 0.8944 and 4.6422 mg/g in AR, respectively. APAM and AR induced beneficial effects on the recovery of body weight, blood parameters, viscera indices, Na + -K + -ATPase, and Ca 2+ -Mg 2 + -ATPase, the blood-enriching mechanisms of them were probably related to valine, leucine, and isoleucine biosynthesis, D-glutamine and D-glutamate metabolism, alanine, aspartate, and glutamate metabolism, and taurine and hypotaurine metabolism. ARTICLE HISTORY

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Rapid screening and identification of target constituents using full scan-parent ions list-dynamic exclusion acquisition coupled to diagnostic product ions analysis on a hybrid LTQ-Orbitrap mass spectrometer

Cited by 72 publications

References 24 publications

An integrated strategy for the systematic characterization and discovery of new indole alkaloids from Uncaria rhynchophylla by UHPLC/DAD/LTQ-Orbitrap-MS

An integrated strategy for the systematic characterization and discovery of new indole alkaloids from Uncaria rhynchophylla by UHPLC/DAD/LTQ-Orbitrap-MS

A proposed protocol based on integrative metabonomics analysis for the rapid detection and mechanistic understanding of sulfur fumigation of Chinese herbal medicines

Comparison of aerial parts of Astragalus membranaceus and Astragali Radix based on chemical constituents and pharmacological effects

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