A TIMS-TOF mass spectrometry study of disaccharides from <i>in situ</i> ESI derivatization with 3-pyridinylboronate

Li, Lei; Yu, Jiancheng; Xie, Chengyi; Wang, Chenlu; Guan, Pengfei; Hu, Jun

doi:10.1039/d0an01677b

Cited by 12 publications

(9 citation statements)

References 42 publications

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Section: Methodssupporting

confidence: 54%

“…Meanwhile, the ramp voltage range was kept constant but shifted to lower or higher voltages to detect all the required calibrate ions. The main experimental conditions were similar to the previous reports, , which were employed as follows: the ionization source conditions were end plate offset of 500 V; spray tip voltage was 3.6 kV; sample solution flow rate was 3.0 μL min –1 ; nebulizer gas pressure was 0.3 bar; drying gas was 3.0 L min –1 at 200 °C; nebulizer pressure was 0.3 bar. The TOFMS settings were rf funnel 1 of 300 Vpp; rf funnel 2 was 400 Vpp; multipole rf was 500 Vpp; quadrupole ion energy was 5 eV at low mass of 200 m / z ; CID energy was 0 eV; collision energy was 0–15 eV; collision rf was 1000 Vpp; transfer time was 80 μs; prepulse storage was 7 μs; ramp time was 500 ms and accumulation time was 50 ms; rolling range was 25×.…”

Section: Methodsmentioning

confidence: 99%

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Discrimination of Aminobiphenyl Isomers in the Gas Phase and Investigation of Their Complex Conformations

Yang

Dai

et al. 2021

J. Am. Soc. Mass Spectrom.

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The analysis of positional isomers is of great significance because their different chemical properties but similar structures make separation difficult. In this work, a simple method for simultaneously discriminating three positional isomers of 2-aminobiphenyl (2-ABP), 3-ABP, and 4-ABP was studied by ion mobility spectrometry (IMS) and quantum mechanical calculations at the molecular level. In the experiments, three ABP isomers were mixed with α-, β-, and γ-cyclodextrins (CD), and the IMS results show that the three ABP isomers were clearly recognized by the formed complex of [α-CD + ABP + H]+ via measuring their IMS, in which the different ion mobilities of 1.515, 1.544, 1.585 V·s·com–2 with the collision cross sections (CCS) of 307.3, 312.5, 320.8 Å2 were obtained for [α-CD + 2-ABP + H]+, [α-CD + 3-ABP + H]+, and [α-CD + 4-ABP + H]+, respectively. Collision induced dissociation analysis of the three [α-CD + ABP + H]+ isomer complexes were further studied, indicating that the same fragmentation process required different collisional energies, and the greater the CCS for the [α-CD + ABP + H]+ with looser structure and the smaller energy required. Besides, the favorable conformation and the CCS value of the different [CD + ABP + H]+ isomer complexes were measured via quantum mechanical calculations to detail their intermolecular interactions. It revealed that the intermolecular binding between 2-ABP and α-CD is different from that of 3- and 4-ABP, resulting in different molecular conformations and CCS, and the interaction modes of ABP with β-CD are similar to that with γ-CD, which are very consistent with the experimental observations. Finally, relative quantification of the method was performed, and satisfactory linearity with correlation coefficients (R 2) greater than 0.99 was obtained. This method for isomer discrimination and conformation analysis possesses the advantages of simplicity, sensitivity, cost-effectiveness, and as such it may be widely applied in chemistry and pharmaceutical sciences.

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Section: Methodssupporting

confidence: 54%

Section: Methodsmentioning

confidence: 99%

Discrimination of Aminobiphenyl Isomers in the Gas Phase and Investigation of Their Complex Conformations

Yang

Dai

et al. 2021

J. Am. Soc. Mass Spectrom.

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“…For example, halogen anion, metal cation, [27][28][29] and 3-pyridyl boric acid 30 were incorporated to form ion complexes of carbohydrate, which successfully improves the resolution of carbohydrate isomers in TIMS. However, it is still difficult to reach the effect of baseline separation, especially when analyzing the samples containing multiisomers.…”

Section: Introductionmentioning

confidence: 99%

An overlapping peaks separation algorithm for ion mobility spectrometry based on second‐order differentiation and dynamic inertia weight particle swarm optimization algorithm

Gao

et al. 2021

Rapid Comm Mass Spectrometry

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Rationale: Ion mobility spectrometry (IMS) is a powerful analytical tool extensively applied in numerous domains. However, there still exists the phenomenon of peaks overlapping in the analysis of isomers with similar structures due to the limited resolution of IMS. In this paper, a dynamic inertia weight particle swarm optimization (DIWPSO) algorithm combined with second-order differentiation is proposed to separate the IMS overlapping peaks efficiently and precisely.Methods: It can identify the component number of overlapping peaks and limit those parameters (ion mobility, intensity, and full-width at half maximum of each single peak) of the peak model in a small range using second-order differentiation. Based on this, DIWPSO that has been set the best operating parameters is capable of accurately separating IMS overlapping peaks to identify the compound within a short time.Results: A comparison between the performance of DIWPSO and the improved particle swarm optimization (IPSO) found that DIWPSO with separation errors less than 2.34% overall outperforms IPSO whose maximum error is up to 5.58%.Moreover, the running time of DIWPSO is 30-80 times less than that of IPSO, and DIWPSO exhibits stronger robustness.Conclusions: This method can automatically identify the component number of IMS overlapping peaks and resolve them with muticomponents and different overlapped degrees rapidly and accurately, which further improves the structural resolution of IMS.

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“…To face the challenge, different methods, including high‐performance liquid chromatography (HPLC), 6–9 ion mobility spectrometry (IMS), 10–21 nuclear magnetic resonance (NMR) spectroscopy 22,23 and mass spectrometry (MS), 24–35 have been applied with the goal of unraveling their structural and isomeric complexity. Due to its exceptional sensitivity, analytical speed and enormous prevalence in omics, MS has been recognized as a valuable tool with great potential for the analysis of glycans.…”

Section: Introductionmentioning

confidence: 99%

Differentiation of disaccharide isomers via a combination of IR and UV photodissociation mass spectrometry

Zhang

Jiao

et al. 2021

Rapid Comm Mass Spectrometry

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Rationale The challenge of glycan identification due to their structural complexity and diversity has profited enormously from recent developments in mass spectrometry (MS)‐related methods. For photodissociation MS, infrared (IR) and ultraviolet (UV) lasers can generate complementary fragment ions, so an effective combination of the two methods may provide rich and valuable fragmentation patterns for glycan analysis. Methods A 7.0 T Fourier transform ion cyclotron resonance (FTICR) mass spectrometer equipped with a double‐beam laser system was applied for the experiments. 3,5‐Diiodo‐L‐tyrosine was selected as the assistant molecule to form complex ions with ten isomeric disaccharides through electrospray ionization. The complex ions were further isolated and irradiated by IR and UV lasers separately or continuously in the FTICR cell. Results By combining the two complementary fragment spectra generated from the IR and UV lasers, a clear identification of all the ten isomers was achieved using their binary codes based on their fragmentation patterns. The double‐beam method simplifies the experiment by introducing the two lasers sequentially in one experiment, providing richer fragmentation patterns and making the full discrimination easier. Conclusions This study demonstrates the capabilities of the combination of IR and UV photodissociation MS in the identification of diverse glycan isomers. The double‐beam photodissociation method described here distinguished compositional, configurational and connectivity disaccharide isomers successfully. Compared with the data accumulation method based on separate IR and UV experiments, this method is simpler, faster, more flexible and also characterized by richer fragmentation patterns.

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A TIMS-TOF mass spectrometry study of disaccharides from in situ ESI derivatization with 3-pyridinylboronate

Abstract: 3-Pyridinylboronate, a zwitterionic boronic acid, displayed effective in-situ ESI for reversible covalent tagging of saccharides in both cation and anion modes. The ion mobilities of thus generated ions were examined...

Cited by 12 publications

References 42 publications

Discrimination of Aminobiphenyl Isomers in the Gas Phase and Investigation of Their Complex Conformations

Discrimination of Aminobiphenyl Isomers in the Gas Phase and Investigation of Their Complex Conformations

An overlapping peaks separation algorithm for ion mobility spectrometry based on second‐order differentiation and dynamic inertia weight particle swarm optimization algorithm

Differentiation of disaccharide isomers via a combination of IR and UV photodissociation mass spectrometry

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