A novel ion mobility separation-enabled and precursor ions list-included high-definition data-dependent acquisition (HDDDA) approach: Method development and its application to the comprehensive multicomponent characterization of Fangji Huangqi Decoction

Wang, Hongda; Wang, Simiao; Zhao, Dongxue; Xie, Hu-Min; Wang, Huimin; Sun, Mengxiao; Yang, Xiaonan; Yue, Qian; Wang, Xiaoyan; Li, Xue; Gao, Xiumei; Yang, Wenzhi

doi:10.1016/j.arabjc.2021.103087

Cited by 18 publications

(10 citation statements)

References 41 publications

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“…The Vion IM-QTOF analytical platform can facilitate several DIA and DDA scan techniques, as well as allowing ion mobility separation. The HDMS E -HDDDA hybrid scan method is a relatively novel scanning strategy, which can enable the ion mobility separation of all precursor ions generating the high-definition MS 1 spectrum, while the alternate DIA and DDA acquisitions can record the HDMS E and HDDDA spectra with CID-MS 2 (collision-induced dissociation) data [ 20 , 21 , 22 , 32 ]. In this work, targeting multiple classes of components from WXG, we established the hybrid HDMS E -HDDDA approaches in both the negative and positive modes, and in each mode one scan cycle could generate an IM-enabled full-scan MS 1 , an MS 2 spectrum of HDMS E , and two MS 2 spectra of HDDDA (top 2).…”

Section: Resultsmentioning

confidence: 99%

“…However, when facing a complex matrix, DDA techniques often have low coverage for the components of interest. This issue can be partially solved by adding the precursor ions list (PIL) containing the target masses or the exclusion list (EL) containing the meaningless masses [ 19 , 20 ]. It is very impressive that ion mobility mass spectrometry (IM-MS) has been increasingly applied in TCM analysis recently, which can enable the additional separation of the gas-phase ions according to their charge, size, and shape, leading to more confident characterization of the chemical components of TCM compounds [ 21 ].…”

Section: Introductionmentioning

confidence: 99%

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Systematic Qualitative and Quantitative Analyses of Wenxin Granule via Ultra-High Performance Liquid Chromatography Coupled with Ion Mobility Quadrupole Time-of-Flight Mass Spectrometry and Triple Quadrupole–Linear Ion Trap Mass Spectrometry

et al. 2022

Molecules

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Wenxin granule (WXG) is a popular traditional Chinese medicine (TCM) preparation for the treatment of arrhythmia disease. Potent analytical technologies are needed to elucidate its chemical composition and assess the quality differences among multibatch samples. In this work, both a multicomponent characterization and quantitative assay of WXG were conducted using two liquid chromatography–mass spectrometry (LC-MS) approaches. An ultra-high performance liquid chromatography–ion mobility quadrupole time-of-flight mass spectrometry (UHPLC/IM-QTOF-MS) approach combined with intelligent peak annotation workflows was developed to characterize the multicomponents of WXG. A hybrid scan approach enabling alternative data-independent and data-dependent acquisitions was established. We characterized 205 components, including 92 ginsenosides, 53 steroidal saponins, 14 alkaloids, and 46 others. Moreover, an optimized scheduled multiple reaction monitoring (sMRM) method was elaborated, targeting 24 compounds of WXG via ultra-high performance liquid chromatography–triple quadrupole linear ion trap mass spectrometry (UHPLC/QTrap-MS), which was validated based on its selectivity, precision, stability, repeatability, linearity, sensitivity, recovery, and matrix effect. By applying this method to 27 batches of WXG samples, the content variations of multiple markers from Notoginseng Radix et Rhizoma (21) and Codonopsis Radix (3) were depicted. Conclusively, we achieved the comprehensive multicomponent characterization and holistic quality assessment of WXG by targeting the non-volatile components.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Systematic Qualitative and Quantitative Analyses of Wenxin Granule via Ultra-High Performance Liquid Chromatography Coupled with Ion Mobility Quadrupole Time-of-Flight Mass Spectrometry and Triple Quadrupole–Linear Ion Trap Mass Spectrometry

et al. 2022

Molecules

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“…Streamlined data processing workflows can be established by using the multifunctional bioinformatics platform of UNIFI (Waters). Efficient peak annotation workflows have been well established in our lab, which rely on the UNIFI software and the in‐house chemical library [2,15,16]. We established a chemical library of LOL consisting of 650 compounds, including 131 ones from IR, 147 from SR, 165 from PCC, 162 from GF, and 45 from SLS (Table S4).…”

Section: Resultsmentioning

confidence: 99%

“…Traditional Chinese medicine (TCM) formulae, often composed of two or more component drugs, are the most common pattern for TCM clinically used to prevent and treat diseases. However, the superposition of multiple drugs leads to the high complexity in the chemical composition featured by the presence of multiple classes of large‐ and small‐molecule compounds with wide spans of molecular weight, polarity, acid–base property, etc., which poses great challenges to tackle the material basis elucidation for TCM formulae [1,2]. Moreover, the preparation process, such as the co‐decocting of multiple drugs, can even produce new substances [3].…”

Section: Introductionmentioning

confidence: 99%

Comprehensive multicomponent characterization and fingerprinting analysis of Lanqin Oral Liquid by ultra‐high‐performance liquid chromatography coupled with ion mobility‐quadrupole time‐of‐flight mass spectrometry

Wang

et al. 2021

J of Separation Science

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Comprehensive characterization of the chemical constituents of Chinese patent medicine poses a great challenge due to the frustrating complexity resulting from superposition of multiple drugs. Lanqin Oral Liquid is a five‐component Chinese patent medicine widely applied to treat pharyngeal inflammation in clinic. Here, we streamline a universal three‐dimensional separation approach to efficiently identify the multicomponents from Lanqin Oral Liquid by ultra‐high‐performance liquid chromatography/ion mobility quadrupole time‐of‐flight mass spectrometry and UNIFI/in‐house library‐driven automatic peak annotation. Because of the systematic optimization, the use of an HSS T3 column enabled good separation of the multiple components within 42 min, while high‐definition MSE in both the negative and positive modes could characterize more classes of herbal components, thus providing the retention, collision cross‐section, and MS information for each component. Benefiting from the ion mobility separation, cleaner MS1 and MS2 spectra were acquired. Aided by comparison and analysis of the fragmentation pathways of 49 reference compounds, we could characterize 175 compounds from Lanqin Oral Liquid. A validated high‐performance liquid chromatography fingerprinting approach unveiled good similarity (0.985–1.000) among 22 batches of commercial samples. Conclusively, we demonstrated a practical solution to elucidating the chemical composition of Chinese patent medicines, with the potential of popularization.

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“…In addition, the innovation of versatile MS scan approaches greatly facilitates the comprehensive herbal components characterization, which can be classified as data-dependent acquisition (DDA) and data-independent acquisition (DIA). As the most preferable scan strategy because of its high interpretability, DDA is mainly achieved based on the top N criteria by which several most intense precursor ions recorded by full scan are automatedly selected for the MS/MS fragmentation [9]. However, when facing the complex matrix, the coverage of DDA can be largely restricted [10].…”

Section: Introductionmentioning

confidence: 99%

Rapid Profiling and Characterization of the Multicomponents from the Root and Rhizome of Salvia miltiorrhiza by Ultra-High Performance Liquid Chromatography/Ion Mobility-Quadrupole Time-of-Flight Mass Spectrometry in Combination with Computational Peak Annotation Workflows

Chen¹,

Wang²,

Liu³

et al. 2022

Phyton

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Herbal components characterization represents a challenging task because of the co-existing of multiple classes of naturally occurring compounds with wide spans of polarity, molecular mass, and the ubiquitous isomerism. The root and rhizome of Salvia miltiorrhiza have been utilized as a reputable traditional Chinese medicine Salviae Miltiorrhizae Radix et Rhizoma (Dan-Shen) in the treatment of cardiovascular disease. Herein, a dimensionenhanced ultra-high performance liquid chromatography/ion mobility/quadrupole time-of-flight mass spectrometry approach in combination with intelligent peak annotation workflows was established aimed to rapidly characterize the multicomponents from S. miltiorrhiza. Due to the sufficient optimization, satisfactory chromatography separation was enabled on an HSS T3 column within 33 min using 0.1% formic acid in water (A) and acetonitrile (B) as the mobile phase, while the data-independent HDMS E in both the negative and positive electrospray ionization modes was utilized for the high-coverage MS 2 data acquisition. Streamlined automatic peak annotation by searching an in-house library (recording 198 known compounds) followed by the subsequent confirming steps (e.g., comparison with the reference compounds, fragmentation pathways analysis, and retention behavior comparison, etc.), allowed us to identify or tentatively characterize a total of 86 components (including 50 terpenoids, 21 phenolic acids, and 15 others) from S. miltiorrhiza. Importantly, three-dimensional structure information, such as the retention time, MS 1 and MS 2 data, and collision cross section (CCS), was provided, which can facilitate the more reliable characterization of herbal components. KEYWORDSUltra-high perform liquid chromatography/ion mobility/quadrupole time-of-flight mass spectrometry; highdefinition MS E ; automatic peak annotation; Salvia miltiorrhiza; phenolic acid; tanshinone

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A novel ion mobility separation-enabled and precursor ions list-included high-definition data-dependent acquisition (HDDDA) approach: Method development and its application to the comprehensive multicomponent characterization of Fangji Huangqi Decoction

Cited by 18 publications

References 41 publications

Systematic Qualitative and Quantitative Analyses of Wenxin Granule via Ultra-High Performance Liquid Chromatography Coupled with Ion Mobility Quadrupole Time-of-Flight Mass Spectrometry and Triple Quadrupole–Linear Ion Trap Mass Spectrometry

Systematic Qualitative and Quantitative Analyses of Wenxin Granule via Ultra-High Performance Liquid Chromatography Coupled with Ion Mobility Quadrupole Time-of-Flight Mass Spectrometry and Triple Quadrupole–Linear Ion Trap Mass Spectrometry

Comprehensive multicomponent characterization and fingerprinting analysis of Lanqin Oral Liquid by ultra‐high‐performance liquid chromatography coupled with ion mobility‐quadrupole time‐of‐flight mass spectrometry

Rapid Profiling and Characterization of the Multicomponents from the Root and Rhizome of Salvia miltiorrhiza by Ultra-High Performance Liquid Chromatography/Ion Mobility-Quadrupole Time-of-Flight Mass Spectrometry in Combination with Computational Peak Annotation Workflows

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