Isomer separation and effect of the degree of polymerization on the gas‐phase structure of chondroitin sulfate oligosaccharides analyzed by ion mobility and tandem mass spectrometry

Poyer, Salomé; Lopin‐Bon, Chrystel; Jacquinet, Jean‐Claude; Salpin, Jean‐Yves; Daniel, Régis

doi:10.1002/rcm.7987

Cited by 18 publications

(11 citation statements)

References 53 publications

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“…As reported previously, 39 the HABA-TMG 2 matrix minimizes sulfate dissociation. Even if sulfate losses are observed, the fully sulfated molecular ion is present.…”

Section: Resultssupporting

confidence: 60%

High resolution MALDI-TOF-MS and MS/MS: Application for the structural characterization of sulfated oligosaccharides

Lesur

Duhirwe

Kovensky

2019

Eur J Mass Spectrom (Chichester)

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Sulfated oligosaccharides are involved in important biological events that are often modulated by specific sequences and sulfation patterns, but their structural analysis remains challenging. Matrix-assisted laser desorption/ionization-mass spectrometry (MALDI-MS) analysis of three different sulfated oligosaccharides (Fondaparinux, the octasulfated pentasaccharide, a disulfated heparin-derived tetrasaccharide 1, and an octasulfated maltoheptaose) 2 was performed using the 2-(4-hydroxyphenylazo)benzoic acid-tetramethylguanidinium (HABA-TMG2) matrix. High resolution mass spectrometry of the main ions observed was successful, and this was complemented by tandem mass spectrometry (MS/MS) analysis for structural assessment. Despite sulfate losses, fully sulfated molecular ions were observed and these allowed the determination of oligosaccharide structures: UA-GlcNAc-UA(2S)-AnhMan(6S) for compound 1 and (Glc6S)6-Glc (1S,6S) for compound 2.

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“…As reported previously, 39 the HABA-TMG 2 matrix minimizes sulfate dissociation. Even if sulfate losses are observed, the fully sulfated molecular ion is present.…”

Section: Resultssupporting

confidence: 60%

High resolution MALDI-TOF-MS and MS/MS: Application for the structural characterization of sulfated oligosaccharides

Lesur

Duhirwe

Kovensky

2019

Eur J Mass Spectrom (Chichester)

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“…[14][15][16] These parameter sets have limited support for heteroatoms (i.e., those other than H, C, N, O, F); this is often circumvented by utilizing the same parameters for multiple atom types (e.g., assignment of sulphur and phosphorous vdW parameters to those of parameterized atoms such as silicon), or by using vdW parameters from the UFF forcefield. [17][18][19][20] In these traditional implementations, atom types for a particular element are treated equivalently (e.g., sp 3 versus sp 2 hybridized carbons) This lack of a generalized set of vdW parameters was addressed in 2017 by Lee and coworkers, who incorporated vdW parameters from molecular mechanics forcefields into CCS calculations. 12,21 Errors between experimental and calculated CCSs were ultimately minimized with the use of the Merck Molecular Force Field (MMFF) 22 vdW parameters in the Exp-6 potential.…”

Section: φ( ) =mentioning

confidence: 99%

A parallelized molecular collision cross section package with optimized accuracy and efficiency

Ieritano

Crouse

Campbell

et al. 2019

Analyst

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“…53 Such fundamental studies on CID fragmentation mechanisms were also done on other biological molecules, like nucleic acids [54][55][56][57][58] and carbohydrates. [59][60][61][62][63][64][65] Applications of CID are found in many fields like proteomics, [66][67][68] metabolomics, 69 forensic sciences, 70 and analysis and detection of doping substances. 71 Understanding the molecular mechanisms of CID is a key step to predict fragmentations independently from experiments.…”

Section: Introductionmentioning

confidence: 99%

Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces

Somer

Macaluso

Barnes

et al. 2019

J. Am. Soc. Mass Spectrom.

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In this article, a perspective is given of chemical dynamics simulations of collisions of biological ions with surfaces and of collision-induced dissociation (CID) of ions. The simulations provide an atomic-level understanding of the collisions and, overall, are in quite good agreement with experiment. An integral component of ion/surface collisions is energy transfer to the internal degrees of freedom of both the ion and the surface. The simulations reveal how this energy transfer depends on the collision energy, incident angle, biological ion, and surface. With energy transfer to the ion's vibration fragmentation may occur, i.e. surface-induced dissociation (SID), and the simulations discovered a new fragmentation mechanism, called shattering, for which the ion fragments as it collides with the surface. The simulations also provide insight into the atomistic dynamics of soft-landing and reactive-landing of ions on surfaces. The CID simulations compared activation by multiple "soft" collisions, resulting in random excitation, versus high energy single collisions and non-random excitation. These two activation methods may result in different fragment ions. Simulations provide fragmentation products in agreement with experiments, and hence can provide additional information regarding the reaction mechanisms taking place in experiment. Such studies paved the way on using simulations as an independent and predictive tool in increasing fundamental understanding of CID and related processes.

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Isomer separation and effect of the degree of polymerization on the gas‐phase structure of chondroitin sulfate oligosaccharides analyzed by ion mobility and tandem mass spectrometry

Cited by 18 publications

References 53 publications

High resolution MALDI-TOF-MS and MS/MS: Application for the structural characterization of sulfated oligosaccharides

High resolution MALDI-TOF-MS and MS/MS: Application for the structural characterization of sulfated oligosaccharides

A parallelized molecular collision cross section package with optimized accuracy and efficiency

Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces

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