[en] In the past, we developed a method inferring physicochemical properties from ion mobility mass spectrometry (IM-MS) data from polydisperse synthetic homopolymers. We extend here the method to biomolecules that are generally monodisperse. Similarities in the IM-MS behavior were illustrated on proteins and peptides. This allows one to identify ionic species for which intramolecular interactions lead to specific structures.
Disciplines :
Chemistry
Author, co-author :
Haler, Jean ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique inorganique
Massonnet, Philippe ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique inorganique
Far, Johann ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique inorganique
Upert, Gregory; Commissariat à l’Energie Atomique CEA > DRF/SIMOPRO
Gilles, Nicolas; Commissariat à l’Energie Atomique CEA > DRF/SIMOPRO
Mourier, Gilles; Commissariat à l’Energie Atomique CEA > DRF/SIMOPRO
Quinton, Loïc ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie biologique
De Pauw, Edwin ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique inorganique
Language :
English
Title :
Can IM-MS Collision Cross Sections of Biomolecules Be Rationalized Using Collision Cross-Section Trends of Polydisperse Synthetic Homopolymers?
Publication date :
20 February 2020
Journal title :
Journal of the American Society for Mass Spectrometry
FP7 - 278346 - VENOMICS - High-throughput peptidomics and transcriptomics of animal venoms for discovery of novel therapeutic peptides and innovative drug development
Funders :
F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE] FEDER - Fonds Européen de Développement Régional [BE] ULiège - Université de Liège [BE] CEA - Commissariat à l'Énergie Atomique et aux Énergies Alternatives [FR] CE - Commission Européenne [BE]
Foley, C. D.; Zhang, B.; Alb, A. M.; Trimpin, S.; Grayson, S. M. Use of Ion Mobility Spectrometry-Mass Spectrometry to Elucidate Architectural Dispersity within Star Polymers. ACS Macro Lett. 2015, 4, 778-782, 10.1021/acsmacrolett.5b00299
Haler, J. R. N.; Far, J.; Aqil, A.; Claereboudt, J.; Tomczyk, N.; Giles, K.; Jérôme, C.; De Pauw, E. Multiple Gas-Phase Conformations of a Synthetic Linear Poly(acrylamide) Polymer Observed Using Ion Mobility-Mass Spectrometry. J. Am. Soc. Mass Spectrom. 2017, 28, 2492-2499, 10.1007/s13361-017-1769-x
Scarff, C. A.; Snelling, J. R.; Knust, M. M.; Wilkins, C. L.; Scrivens, J. H. New structural insights into mechanically interlocked polymers revealed by ion mobility mass spectrometry. J. Am. Chem. Soc. 2012, 134, 9193-9198, 10.1021/ja2118656
Sun, Y.; Vahidi, S.; Sowole, M. A.; Konermann, L. Protein Structural Studies by Traveling Wave Ion Mobility Spectrometry: A Critical Look at Electrospray Sources and Calibration Issues. J. Am. Soc. Mass Spectrom. 2016, 27, 31-40, 10.1007/s13361-015-1244-5
Massonnet, P.; Haler, J. R. N.; Upert, G.; Degueldre, M.; Morsa, D.; Smargiasso, N.; Mourier, G.; Gilles, N.; Quinton, L.; De Pauw, E. Ion Mobility-Mass Spectrometry as a Tool for the Structural Characterization of Peptides Bearing Intramolecular Disulfide Bond(s). J. Am. Soc. Mass Spectrom. 2016, 27, 1637-1646, 10.1007/s13361-016-1443-8
Burnum-Johnson, K. E.; Zheng, X.; Dodds, J. N.; Ash, J.; Fourches, D.; Nicora, C. D.; Wendler, J. P.; Metz, T. O.; Waters, K. M.; Jansson, J. K.; Smith, R. D.; Baker, E. S. Ion mobility spectrometry and the omics: Distinguishing isomers, molecular classes and contaminant ions in complex samples. TrAC, Trends Anal. Chem. 2019, 116, 292-299, 10.1016/j.trac.2019.04.022
Jeanne Dit Fouque, K.; Fernandez-Lima, F. Recent advances in biological separations using trapped ion mobility spectrometry-mass spectrometry. TrAC, Trends Anal. Chem. 2019, 116, 308-315, 10.1016/j.trac.2019.04.010
Tu, J.; Zhou, Z.; Li, T.; Zhu, Z. J. The emerging role of ion mobility-mass spectrometry in lipidomics to facilitate lipid separation and identification. TrAC, Trends Anal. Chem. 2019, 116, 332-339, 10.1016/j.trac.2019.03.017
Charles, L.; Chendo, C.; Poyer, S. Ion Mobility Spectrometry-Mass Spectrometry Coupling for Synthetic Polymers. Rapid Commun. Mass Spectrom. 2020, 10.1002/rcm.8624
Ruotolo, B. T.; Tate, C. C.; Russell, D. H. Ion mobility-mass spectrometry applied to cyclic peptide analysis: conformational preferences of gramicidin S and linear analogs in the gas phase. J. Am. Soc. Mass Spectrom. 2004, 15, 870-878, 10.1016/j.jasms.2004.02.006
Ruotolo, B. T.; Verbeck IV, G. F.; Thomson, L. M.; Woods, A. S.; Gillig, K. J.; Russell, D. H. Distinguishing between phosphorylated and nonphosphorylated peptides with ion mobility-mass spectrometry. J. Proteome Res. 2002, 1, 303-306, 10.1021/pr025516r
Ruotolo, B. T.; Gillig, K. J.; Woods, A. S.; Egan, T. F.; Ugarov, M. V.; Schultz, J. A.; Russell, D. H. Analysis of phosphorylated peptides by ion mobility-mass spectrometry. Anal. Chem. 2004, 76, 6727-6733, 10.1021/ac0498009
Glaskin, R. S.; Khatri, K.; Wang, Q.; Zaia, J.; Costello, C. E. Construction of a Database of Collision Cross Section Values for Glycopeptides, Glycans, and Peptides Determined by IM-MS. Anal. Chem. 2017, 89, 4452-4460, 10.1021/acs.analchem.6b04146
Gelb, A. S.; Lai, R.; Li, H.; Dodds, E. D. Composition and charge state influence on the ion-neutral collision cross sections of protonated N-linked glycopeptides: an experimental and theoretical deconstruction of coulombic repulsion vs. charge solvation effects. Analyst 2019, 144, 5738-5747, 10.1039/C9AN00875F
Haler, J. R. N.; Morsa, D.; Lecomte, P.; Jérôme, C.; Far, J.; De Pauw, E. Predicting Ion Mobility-Mass Spectrometry trends of polymers using the concept of apparent densities. Methods 2018, 144, 125-133, 10.1016/j.ymeth.2018.03.010
Haler, J. R. N.; Béchet, E.; Far, J.; De Pauw, E. Geometric Analysis of Shapes in Ion Mobility-Mass Spectrometry. ChemRxiv 2019; https://doi.org/10.26434/chemrxiv.9758057.v1.
De Winter, J.; Lemaur, V.; Ballivian, R.; Chirot, F.; Coulembier, O.; Antoine, R.; Lemoine, J.; Cornil, J.; Dubois, P.; Dugourd, P.; Gerbaux, P. Size dependence of the folding of multiply charged sodium cationized polylactides revealed by ion mobility mass spectrometry and molecular modelling. Chem.-Eur. J. 2011, 17, 9738-9745, 10.1002/chem.201100383
Ruotolo, B. T.; Benesch, J. L. P.; Sandercock, A. M.; Hyung, S. J.; Robinson, C. V. Ion mobility-mass spectrometry analysis of large protein complexes. Nat. Protoc. 2008, 3, 1139-1152, 10.1038/nprot.2008.78
Ude, S.; Fernández De La Mora, J.; Thomson, B. A. Charge-induced unfolding of multiply charged polyethylene glycol ions. J. Am. Chem. Soc. 2004, 126, 12184-12190, 10.1021/ja0381306
Haler, J. R. N.; de la Rosa, V. R.; Massonnet, P.; Far, J.; Hoogenboom, R.; De Pauw, E. Fundamental Studies on Poly(2-oxazoline) Side Chain Isomers Using Tandem Mass Spectrometry and Ion Mobility-Mass Spectrometry. J. Am. Soc. Mass Spectrom. 2019, 30, 1220-1228, 10.1007/s13361-019-02173-y
Haler, J. R. N.; Massonnet, P.; Chirot, F.; Kune, C.; Comby-Zerbino, C.; Jordens, J.; Honing, M.; Mengerink, Y.; Far, J.; Dugourd, P.; De Pauw, E. Comparison of Different Ion Mobility Setups Using Poly (Ethylene Oxide) PEO Polymers: Drift Tube, TIMS, and T-Wave. J. Am. Soc. Mass Spectrom. 2018, 29, 114-120, 10.1007/s13361-017-1822-9
Haler, J. R. N.; Kune, C.; Massonnet, P.; Comby-Zerbino, C.; Jordens, J.; Honing, M.; Mengerink, Y.; Far, J.; De Pauw, E. Comprehensive Ion Mobility Calibration: Poly(ethylene oxide) Polymer Calibrants and General Strategies. Anal. Chem. 2017, 89, 12076-12086, 10.1021/acs.analchem.7b02564
Duez, Q.; Josse, T.; Lemaur, V.; Chirot, F.; Choi, C. M.; Dubois, P.; Dugourd, P.; Cornil, J.; Gerbaux, P.; De Winter, J. Correlation between the shape of the ion mobility signals and the stepwise folding process of polylactide ions. J. Mass Spectrom. 2017, 52, 133-138, 10.1002/jms.3915
Larriba, C.; Fernandez De La Mora, J. The gas phase structure of coulombically stretched polyethylene glycol ions. J. Phys. Chem. B 2012, 116, 593-598, 10.1021/jp2092972
Trimpin, S.; Plasencia, M.; Isailovic, D.; Clemmer, D. E. Resolving oligomers from fully grown polymers with IMS-MS. Anal. Chem. 2007, 79, 7965-7974, 10.1021/ac071575i
Hoskins, J. N.; Trimpin, S.; Grayson, S. M. Architectural differentiation of linear and cyclic polymeric isomers by ion mobility spectrometry-mass spectrometry. Macromolecules 2011, 44, 6915-6918, 10.1021/ma2012046
Tintaru, A.; Chendo, C.; Wang, Q.; Viel, S.; Quéléver, G.; Peng, L.; Posocco, P.; Pricl, S.; Charles, L. Conformational sensitivity of conjugated poly(ethylene oxide)-poly(amidoamine) molecules to cations adducted upon electrospray ionization-A mass spectrometry, ion mobility and molecular modeling study. Anal. Chim. Acta 2014, 808, 163-174, 10.1016/j.aca.2013.08.030
Kune, C.; Haler, J. R. N.; Far, J.; De Pauw, E. Effectiveness and Limitations of Computational Chemistry and Mass Spectrometry in the Rational Design of Target-specific Shift Reagents for Ion Mobility Spectrometry. ChemPhysChem 2018, 19, 2921-2930, 10.1002/cphc.201800555
Schenk, E. R.; Nau, F.; Fernandez-Lima, F. Theoretical predictor for candidate structure assignment from IMS data of biomolecule-related conformational space. Int. J. Ion Mobility Spectrom. 2015, 18, 23-29, 10.1007/s12127-015-0165-0
Devine, P. W. A.; Fisher, H. C.; Calabrese, A. N.; Whelan, F.; Higazi, D. R.; Potts, J. R.; Lowe, D. C.; Radford, S. E.; Ashcroft, A. E. Investigating the Structural Compaction of Biomolecules Upon Transition to the Gas-Phase Using ESI-TWIMS-MS. J. Am. Soc. Mass Spectrom. 2017, 28, 1855-1862, 10.1007/s13361-017-1689-9
Jurneczko, E.; Kalapothakis, J.; Campuzano, I. D. G. G.; Morris, M.; Barran, P. E. Effects of drift gas on collision cross sections of a protein standard in linear drift tube and traveling wave ion mobility mass spectrometry. Anal. Chem. 2012, 84, 8524-8531, 10.1021/ac301260d
Valentine, S. J.; Counterman, A. E.; Clemmer, D. E. Conformer-dependent proton-transfer reactions of ubiquitin ions. J. Am. Soc. Mass Spectrom. 1997, 8, 954-961, 10.1016/S1044-0305(97)00085-8
Bush, M. F.; Campuzano, I. D. G.; Robinson, C. V. Ion mobility mass spectrometry of peptide ions: Effects of drift gas and calibration strategies. Anal. Chem. 2012, 84, 7124-7130, 10.1021/ac3014498
May, J. C.; Goodwin, C. R.; McLean, J. A. Ion mobility-mass spectrometry strategies for untargeted systems, synthetic, and chemical biology. Curr. Opin. Biotechnol. 2015, 31, 117-121, 10.1016/j.copbio.2014.10.012
May, J. C.; Morris, C. B.; McLean, J. A. Ion mobility collision cross section compendium. Anal. Chem. 2017, 89, 1032-1044, 10.1021/acs.analchem.6b04905
May, J. C.; Goodwin, C. R.; Lareau, N. M.; Leaptrot, K. L.; Morris, C. B.; Kurulugama, R. T.; Mordehai, A.; Klein, C.; Barry, W.; Darland, E.; Overney, G.; Imatani, K.; Stafford, G. C.; Fjeldsted, J. C.; McLean, J. A. Conformational ordering of biomolecules in the gas phase: Nitrogen collision cross sections measured on a prototype high resolution drift tube ion mobility-mass spectrometer. Anal. Chem. 2014, 86, 2107-2116, 10.1021/ac4038448
