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Investigation of ion-solvent interactions in electrospray ionization mass spectrometry / vorgelegt von Christine Polaczek. Wuppertal, August 2021
Content
1 Scope of this Work
2 Introduction
2.1 Transferring Ions from the Solution to the Gas Phase
2.1.1 Solvation of Ions in Solution
Solvation of Ions in Solvent Mixtures
2.1.2 Production of Charged Droplets by Electrospray
Electrospray as an Electrolytic Cell
2.1.3 Formation of Gas-Phase Ions from Charged Droplets
Solvation and Location of Ions in Nanodroplets
Ion Evaporation Model (IEM)
Charged Residue Model (CRM)
Chain Ejection Model (CEM)
2.1.4 Charge State Distribution of Gas-Phase Ions
Supercharging
2.2 Transferring Ions to the Mass Analyzer and Detector
2.2.1 Solvation of Gas-Phase Ions
External Solvation by Polar Solvents
2.2.2 Proton Transfer to Solvents
2.2.3 Collisional Activation and Collision Induced Dissociation
3 Methods
3.1 Experimental Methods
3.1.1 Chemicals
3.1.2 Mass Spectrometry
Nanoelectrospray Ionzation Source
Ion Trap Mass Spectrometer
Time-of-Flight Mass Spectrometer
3.1.3 Ion Mobility Spectrometry
Atmospheric Pressure Drift Tube Ion Mobility Spectrometer
3.2 Computational Methods
3.2.1 Ab Initio Calculations
3.2.2 Collision Cross Section Calculations
3.2.3 Determination of Cluster Distributions and Ion Mobilities
4 Results and Discussion: Substance P
4.1 Gas Phase Modification
4.1.1 Comparison Investigations with the Bruker CaptiveSpray nanoBooster
4.2 Combined Solution Phase and Gas Phase Modification
4.3 Collision Induced Dissociation
4.4 Charge Retention/Charge Depletion Model
4.5 Summary and Conclusions
5 Results and Discussion: Terminal Alkyldiamines
5.1 Gas Phase Modification: Charge Depletion vs. Charge Retention
5.1.1 Observed Ion Population
Influence of the Solution Composition
Impact of Gas Phase Modification by ACN and MeOH
Influence of the Chemical Structure of the Diamines
Average Cluster Number of [M(ACN)nH2]2+
5.1.2 Average Charge State
Impact of the Alkyl Chain Length in Terminal Alkyldiamines
Impact of the Location of Modifier Addition: Source vs. Capillary
5.1.3 Impact of Gas Phase Modification on CID
5.2 Chemical Modification of the Collision Gas
5.2.1 Measurement Procedure
5.2.2 Variation of the Cooling Time: Gas Phase Modification
5.2.3 Variation of the Cooling Time: Collision Gas Modification
5.2.4 Investigation of the Reaction Kinetics
Decay of [MH2]2+
Formation of [MH]+
5.2.5 Implications of Chemical Modification of the Collision Gas for Mass Analysis
Effects of Fragile Ions on Mass Resolution and Isolation
Influence of the Collision Gas Pressure on the Peak Shape
Influence of the Scan Rate on the Peak Shape
Isolation and Excitation Processes
Degree of Ion Fragility
5.3 Theoretical Investigations of Ion-Solvent Clusters
5.3.1 Cluster Structures and Thermochemistry
Sequential Solvation by H2O and ACN
Ligand Switch Reactions
5.3.2 Cluster Distributions
5.3.3 Collision Cross Sections and Ion Mobilities
Comparison with Ion Mobility Measurements
5.4 Proton Transfer Processes to Solvent Clusters
5.5 Summary and Conclusions
6 Conclusions and Outlook
List of Tables
List of Figures
List of Abbreviations
Bibliography