Highly selective monitoring of in-source fragmentation sapogenin product ions in positive mode enabling group-target ginsenosides profiling and simultaneous identification of seven Panax herbal medicines

Zhang, Chunxia; Wang, Xiaoyan; Lin, Zhaozhou; Wang, Hong-da; Yue, Qian; Li, Weiwei; Yang, Wenzhi; Guo, Dan

doi:10.1016/j.chroma.2020.460850

Cited by 41 publications

(23 citation statements)

References 38 publications

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“…In this type of experiment, the “source” of a mass spectrometer typically refers to the electrospray ionization (ESI) chamber, the transmission capillary and other spaces maintained under intermediate vacuum by the rough pump prior to the internal high vacuum. While ESI is generally considered as a “soft” ionization technique, ions with weak bonds can still undergo fragmentation during ionization and desorption from the aerosol in the ESI chamber, with the fragmentation intensity affected by the mobile phase and the ESI gas and voltage settings 16–18 . At the end of the transmission capillary, a fragmentor voltage is applied to propel ion transmission, and additional fragmentation could happen due to collision between accelerated ions and the surrounding neutral gas (this is also known as the in‐source collision‐induced dissociation (CID), which is distinguished from the CID occurring in the designated collision cell by collision with an auxiliary gas such as nitrogen, helium or argon) 19,20 .…”

Section: Resultsmentioning

confidence: 99%

“…Thus, the fragmentation intensity could also be affected by fragmentor voltage. While ISF has usually been considered as an undesirable phenomenon which adds complexity and confusion to MS analysis, 16,19,21 it has also been drawn upon for specialized analysis. For example, ISF was applied to obtain structural information without using MS/MS 22 ; as a replacement of traditional hydrolysis to break down singly charged polysaccharides into measurable pieces within the limit of the instrument scanning range 23 ; or to distinguish coeluted isobaric compounds 24 .…”

Section: Resultsmentioning

confidence: 99%

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Rapid screening of glycoalkaloids in Solanum scabrum and S. nigrum berries using ultra‐high‐performance liquid chromatography with pathway‐specified in‐source fragmentation tandem mass spectrometry

Lyu

Yuan

Dinssa³

et al. 2020

Rapid Comm Mass Spectrometry

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Rationale The safe consumption of Solanum scabrum and S. nigrum berries (SNBs) depends on a reliable and rapid chemical screen for the testing of the fruit and/or final food and industrial products for the presence and level of toxic glycoalkaloids. Such a rapid and sensitive screen could also be used by those involved in food safety and forensics, industry, research labs and those in agriculture production, breeding and food processing. Significant variation in the content and composition of glycoalkaloids across SNBs has been reported. To facilitate high‐throughput targeted analysis, this work overcame the slow scan speed of a traditional triple quadruple mass spectrometry (QqQ) method by development of a pseudo‐MS3 method. Methods In‐source fragmentation functioned as a pseudo‐MS or pseudo‐hydrolysis to trim down the structurally diverse and complex glycosides into five types of aglycone ions, which were then analyzed using multiple reaction monitoring (MRM). Characteristic product ions were selected based on the aglycone skeleton and substitution pattern and associated fragmentation pathway. Results A compact method with only 15 MRM transitions were developed for high‐throughput screening of very diverse glycoalkaloids. Glycosides of the same aglycone type were readily identified in the same transition window without the need for mass spectra interpretation. Validated using solamargine, the sole available standard, the accuracy was 99.7–101.3%, the intra‐ and inter‐day precision were, respectively, 2.5–5.0% and 8.0–9.2%, and the lower limit of detection and quantification were, respectively, 3.1 and 10.2 ng/mL (with 1 μL injection volume). Conclusions The peudo‐MS3 method allowed for high‐throughput targeted analysis with compact MRM transitions to address a large number of glycoalkaloids with diverse structures. This method could serve to meet the most heavy‐duty demand for rapid inspection of glycoalkaloids in SNBs. This method can be adopted and used by those involved in food safety and forensics, in developing food and industrial products and in genetics and breeding.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Rapid screening of glycoalkaloids in Solanum scabrum and S. nigrum berries using ultra‐high‐performance liquid chromatography with pathway‐specified in‐source fragmentation tandem mass spectrometry

Lyu

Yuan

Dinssa³

et al. 2020

Rapid Comm Mass Spectrometry

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“…The sweet taste properties are attributed to the groups of triterpene glycosides that stand out as the main bioactive constituents of the studied plants 21,23,24 . Such triterpene profiles extracted from the LC–MS dataset may serve as characteristic chromatograms for the identification of the plant species 9 …”

Section: Resultsmentioning

confidence: 99%

“…From the previous works 8,9 it was already known that saponins in‐source fragmentation performs with elimination of sugars followed by dehydration of an aglycone (sapogenin). Characteristic sapogenin fragment ions corresponding to the major triterpene constituents of the studied plants are listed in Table 1.…”

Section: Resultsmentioning

confidence: 99%

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A new PARAFAC‐based algorithm for HPLC–MS data treatment: herbal extracts identification

Turova

Родин

Шпигун

et al. 2020

Phytochemical Analysis

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Introduction: Role of highly informative high-performance liquid chromatography mass spectrometry (HPLC-MS) methods in quality control is increasing. Complex herbal products and formulations can simultaneously contain extracts from different plants. Therefore, due to the leads to lack of commercial standards it is important to develop novel approaches for comprehensive treatment of big datasets. Objective: The aim of this study is to create a straightforward and information-saving algorithm for the identification of plants extracts in commercial products. Material and methods: In total, 34 samples, including Glycyrrhiza glabra and Panax ginseng dried roots; and Abrus precatorius dried leaves, their double and triple mixtures and flavoured oolong tea samples were analysed by HPLC-MS and combined in a three-dimensional dataset (retention time-mass-to-charge ratio (m/z)-samples). This dataset was subjected to smoothing and denoising techniques and further decomposed using parallel factor analysis (PARAFAC). Results: Samples were divided into eight clusters; loading matrices were interpreted and the presence of the most characteristic triterpene glycoside groups was demonstrated and supported by the characteristic chromatogram approach. The occurrence of Abrus precatorius and G. glabra additives in flavoured tea was confirmed. Conclusion: Developed HPLC-MS-PARAFAC method is potentially reliable and an efficient tool for handling untreated experimental data and its future development may lead to more comprehensive evaluation of chemical composition and quality control of food additives and other complex mixtures.

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Advances in high‐resolution mass spectrometry applied to pharmaceuticals in 2020: A whole new age of information

Géhin

Holman

2021

Analytical Science Advances

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Continuous improvements in mass spectrometry (MS) have resulted in the widespread availability and adoption of high‐resolution mass spectrometry (HRMS) across laboratories worldwide. The capabilities and the associated advantages of HRMS make it an invaluable analytical tool for analyte characterization, screening, and quantification methodologies for a wide scope of applications across pharmaceutical development. These applications include drug discovery, product characterizations of both small molecules and novel drug modalities, in vitro and in vivo metabolism studies, post‐approval quality control, and pharmacovigilance. This review gives an overview of the current capabilities of HRMS and its pharmaceutical applications in 2020, and provides a perspective on the future of HRMS within the pharmaceutical industry.

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Highly selective monitoring of in-source fragmentation sapogenin product ions in positive mode enabling group-target ginsenosides profiling and simultaneous identification of seven Panax herbal medicines

Cited by 41 publications

References 38 publications

Rapid screening of glycoalkaloids in Solanum scabrum and S. nigrum berries using ultra‐high‐performance liquid chromatography with pathway‐specified in‐source fragmentation tandem mass spectrometry

Rapid screening of glycoalkaloids in Solanum scabrum and S. nigrum berries using ultra‐high‐performance liquid chromatography with pathway‐specified in‐source fragmentation tandem mass spectrometry

A new PARAFAC‐based algorithm for HPLC–MS data treatment: herbal extracts identification

Advances in high‐resolution mass spectrometry applied to pharmaceuticals in 2020: A whole new age of information

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