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Can ion mobility mass spectrometry and density functional theory help elucidate protonation sites in 'small' molecules?
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/jms.2999openalex-snapshot
Protomers: formation, separation and characterization via travelling wave ion mobility mass spectrometry
inferredcites →https://doi.org/10.1002/rcm.1290080406openalex-snapshot
Conformation dependence in the chemical ionization mass spectra of 3‐pinanones
inferredcites →https://doi.org/10.1002/rcm.3959openalex-snapshot
Are liquid chromatography/electrospray tandem quadrupole fragmentation ratios unequivocal confirmation criteria?
inferredcites →https://doi.org/10.1002/rcm.4163openalex-snapshot
Can density functional theory (DFT) be used as an aid to a deeper understanding of tandem mass spectrometric fragmentation pathways?
inferredcites →https://doi.org/10.1002/rcm.4285openalex-snapshot
Use of ion mobility mass spectrometry and a collision cross‐section algorithm to study an organometallic ruthenium anticancer complex and its adducts with a DNA oligonucleotide
inferredcites →https://doi.org/10.1002/rcm.4748openalex-snapshot
Effect of mobile phase pH, aqueous‐organic ratio, and buffer concentration on electrospray ionization tandem mass spectrometric fragmentation patterns: implications in liquid chromatography/tandem mass spectrometric bioanalysis
inferredcites →https://doi.org/10.1002/rcm.4769openalex-snapshot
Electrospray tandem quadrupole fragmentation of quinolone drugs and related ions. On the reversibility of water loss from protonated molecules
inferredcites →https://doi.org/10.1007/s13361-010-0037-0openalex-snapshot
Kinetic Control of Protonation in Electrospray Ionization
inferredcites →https://doi.org/10.1007/s13361-011-0176-yopenalex-snapshot
N-Centered Odd-Electron Ions Formation from Collision-Induced Dissociation of Electrospray Ionization Generated Even-Electron Ions: Single Electron Transfer via Ion/Neutral Complex in the Fragmentation of ProtonatedN,N′-Dibenzylpiperazines and ProtonatedN-Benzylpiperazines
inferredcites →https://doi.org/10.1016/0009-2614(96)00941-4openalex-snapshot
An exact hard-spheres scattering model for the mobilities of polyatomic ions
inferredcites →https://doi.org/10.1016/0039-9140(92)80078-ropenalex-snapshot
Acid—base equilibria in substituted 4-quinolone carboxylic acid solutions
inferredcites →https://doi.org/10.1016/j.chroma.2004.08.069openalex-snapshot
Electrophoretic behavior and pKa determination of quinolones with a piperazinyl substituent by capillary zone electrophoresis
inferredcites →https://doi.org/10.1016/j.cplett.2006.10.078openalex-snapshot
A DFT study of hydration in neutral and zwitterionic norfloxacin
inferredcites →https://doi.org/10.1016/j.ijms.2011.09.011openalex-snapshot
Extracted fragment ion mobility distributions: A new method for complex mixture analysis
inferredcites →https://doi.org/10.1016/j.jasms.2005.03.026openalex-snapshot
Intriguing Mass Spectrometric Behavior of Guanosine Under Low Energy Collision-Induced Dissociation: H2O Adduct Formation and Gas-Phase Reactions in the Collision Cell
inferredcites →https://doi.org/10.1016/j.jasms.2009.07.016openalex-snapshot
Unusual mass spectrometric dissociation pathway of protonated isoquinoline-3-carboxamides due to multiple reversible water adduct formation in the gas phase
inferredcites →https://doi.org/10.1016/j.jpba.2003.11.009openalex-snapshot
Separation and determination of synthetic impurities of norfloxacin by reversed-phase high performance liquid chromatography
inferredcites →https://doi.org/10.1016/j.talanta.2006.03.058openalex-snapshot
Prediction of gas-phase reduced ion mobility constants (K0) based on the multiple linear regression and projection pursuit regression
inferredcites →https://doi.org/10.1016/s0003-2670(99)00598-xopenalex-snapshot
On the mechanisms by which the charged droplets produced by electrospray lead to gas phase ions
inferredcites →https://doi.org/10.1016/s0039-9140(96)02188-1openalex-snapshot
Protonation equilibria of quinolone antibacterials in acetonitrile-water mobile phases used in LC
inferredcites →https://doi.org/10.1016/s1044-0305(01)00203-3openalex-snapshot
Mass spectral fragmentation reactions of a therapeutic 4-azasteroid and related compounds
inferredcites →https://doi.org/10.1016/s1387-3806(02)00626-7openalex-snapshot
Effects of drift-gas polarizability on glycine peptides in ion mobility spectrometry
inferredcites →https://doi.org/10.1021/ac9809175openalex-snapshot
ESI/Ion Trap/Ion Mobility/Time-of-Flight Mass Spectrometry for Rapid and Sensitive Analysis of Biomolecular Mixtures
inferredcites →https://doi.org/10.1021/ci3001277openalex-snapshot
ZINC: A Free Tool to Discover Chemistry for Biology
inferredcites →https://doi.org/10.1038/nprot.2008.78openalex-snapshot
Ion mobility–mass spectrometry analysis of large protein complexes
inferredcites →https://doi.org/10.1039/c1ce05966aopenalex-snapshot
Electrostatic properties of nine fluoroquinoloneantibiotics derived directly from their crystal structure refinements
inferredcites →https://doi.org/10.1039/c2ob26209fopenalex-snapshot
Corrole isomers: intrinsic gas-phase shapes via traveling wave ion mobility mass spectrometry and dissociation chemistries via tandem mass spectrometry
inferredcites →https://doi.org/10.1039/j29710000886openalex-snapshot
Studies in mass spectrometry. Part XIV. The effect of conformation on the electron impact-induced fragmentation of adducts of p-benzoquinone and 1,1′-bicycloalkenyls
inferredcites →https://doi.org/10.1063/1.1792234openalex-snapshot
Fragmentation and conformation study of ephedrine by low- and high-resolution mass selective UV spectroscopy
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/adts.202400691openalex-snapshot
Molecular Dynamics‐Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry
inferred← citeshttps://doi.org/10.1002/bkcs.11653openalex-snapshot
Determining Collision Cross‐Sections of Aromatic Compounds in Crude Oil by Using Aromatic Compound Mixture as Calibration Standard
inferred← citeshttps://doi.org/10.1002/cjoc.201500670openalex-snapshot
Behaviors of Leucine and Isoleucine in Ion Mobility‐Quadrupole Time of Flight Mass Spectrometry
inferred← citeshttps://doi.org/10.1002/jcc.24922openalex-snapshot
Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites
inferred← citeshttps://doi.org/10.1002/jcc.25199openalex-snapshot
High performance collision cross section calculation—HPCCS
inferred← citeshttps://doi.org/10.1002/jms.4066openalex-snapshot
Transformation of the gas‐phase favored O ‐protomer of p ‐aminobenzoic acid to its unfavored N ‐protomer by ion activation in the presence of water vapor: A n ion‐mobility mass spectrometry study
inferred← citeshttps://doi.org/10.1002/jms.4078openalex-snapshot
Predicting ion mobility collision cross sections directly from standard quantum chemistry software
inferred← citeshttps://doi.org/10.1002/mas.21685openalex-snapshot
Different ion mobility‐mass spectrometry coupling techniques to promote metabolomics
inferred← citeshttps://doi.org/10.1002/mas.21686openalex-snapshot
Ion mobility mass spectrometry in the omics era: Challenges and opportunities for metabolomics and lipidomics
inferred← citeshttps://doi.org/10.1002/mas.21745openalex-snapshot
Gas‐phase structure of polymer ions: Tying together theoretical approaches and ion mobility spectrometry
inferred← citeshttps://doi.org/10.1002/rcm.7151openalex-snapshot
Differentiation of prototropic ions in regioisomeric caffeoyl quinic acids by electrospray ion mobility mass spectrometry
inferred← citeshttps://doi.org/10.1002/rcm.7548openalex-snapshot
Catiomers and aniomers: unique classes of isomeric ions
inferred← citeshttps://doi.org/10.1002/rcm.8166openalex-snapshot
Fragmentation pathways arising from protonation at different sites in aminoalkyl‐substituted 3‐hydroxy‐1,2,5‐oxadiazoles (3‐hydroxyfurazans)
inferred← citeshttps://doi.org/10.1002/rcm.8371openalex-snapshot
Investigations into the performance of travelling wave enabled conventional and cyclic ion mobility systems to characterise protomers of fluoroquinolone antibiotic residues
inferred← citeshttps://doi.org/10.1007/s00216-019-01789-zopenalex-snapshot
Using differential ion mobility spectrometry to perform class-specific ion-molecule reactions of 4-quinolones with selected chemical reagents
inferred← citeshttps://doi.org/10.1007/s00216-023-04574-1openalex-snapshot
Understanding of protomers/deprotomers by combining mass spectrometry and computation
inferred← citeshttps://doi.org/10.1007/s13361-013-0818-3openalex-snapshot
Traveling Wave Ion Mobility Mass Spectrometry and Ab Initio Calculations of Phosphoric Acid Clusters
inferred← citeshttps://doi.org/10.1007/s13361-014-0972-2openalex-snapshot
Decay Mechanisms of Protonated 4-Quinolone Antibiotics After Electrospray Ionization and Ion Activation
inferred← citeshttps://doi.org/10.1007/s13361-017-1640-0openalex-snapshot
Influence of Ionization Source Conditions on the Gas-Phase Protomer Distribution of Anilinium and Related Cations
inferred← citeshttps://doi.org/10.1007/s13361-017-1806-9openalex-snapshot
Untrapping Kinetically Trapped Ions: The Role of Water Vapor and Ion-Source Activation Conditions on the Gas-Phase Protomer Ratio of Benzocaine Revealed by Ion-Mobility Mass Spectrometry
inferred← citeshttps://doi.org/10.1016/j.aca.2015.03.007openalex-snapshot
Identification in residue analysis based on liquid chromatography with tandem mass spectrometry: Experimental evidence to update performance criteria
inferred← citeshttps://doi.org/10.1016/j.aca.2018.09.065openalex-snapshot
Collision cross section (CCS) as a complementary parameter to characterize human and veterinary drugs
inferred← citeshttps://doi.org/10.1016/j.aca.2021.338270openalex-snapshot
Determination of drugs and drug metabolites by ion mobility-mass spectrometry: A review
inferred← citeshttps://doi.org/10.1016/j.aca.2021.339019openalex-snapshot
Predicting ion mobility as a function of the electric field for small ions in light gases
inferred← citeshttps://doi.org/10.1016/j.aca.2022.340739openalex-snapshot
Analytical key issues and challenges in the LC-MS/MS determination of antibiotics in wastewater
inferred← citeshttps://doi.org/10.1016/j.chroma.2017.02.015openalex-snapshot
Analyzing complex mixtures of drug-like molecules: Ion mobility as an adjunct to existing liquid chromatography-(tandem) mass spectrometry methods
inferred← citeshttps://doi.org/10.1016/j.ijms.2026.117673openalex-snapshot
Identification of fluoroquinolone protonation isomers in mass spectrometry using ion mobility spectrometry and infrared ion spectroscopy
inferred← citeshttps://doi.org/10.1016/j.jchromb.2024.124014openalex-snapshot
Investigation of low-temperature partitioning with dispersive solid-phase extraction for quantification of pesticides in apples followed by electrospray-ionization mobility spectrometry: Comparison with conventional procedure
inferred← citeshttps://doi.org/10.1016/j.microc.2022.107919openalex-snapshot
A Rapid And On-Site Detection of Pesticide Residue from Fruit Samples Based on Surface Swab - Electrospray Ionization-Ion Mobility Spectrometry
inferred← citeshttps://doi.org/10.1016/j.rechem.2025.102959openalex-snapshot
Characterization and cellular in vitro cytotoxicity of sophorolipid produced by Starmerella bombicola ATCC 22214
inferred← citeshttps://doi.org/10.1016/j.talanta.2021.122604openalex-snapshot
Investigations into pesticide charge site isomers using conventional IM and cIM systems
inferred← citeshttps://doi.org/10.1016/j.talanta.2024.125970openalex-snapshot
Predicting Ion Mobility Collision Cross Sections and Assessing Prediction Variation by Combining Conventional and Data Driven Modeling
inferred← citeshttps://doi.org/10.1021/ac5043285openalex-snapshot
Structural Resolution of 4-Substituted Proline Diastereomers with Ion Mobility Spectrometry via Alkali Metal Ion Cationization
inferred← citeshttps://doi.org/10.1021/acs.analchem.2c00257openalex-snapshot
Protomer Formation Can Aid the Structural Identification of Caffeine Metabolites
inferred← citeshttps://doi.org/10.1021/acs.analchem.5b01084openalex-snapshot
Structural Characterization of Methylenedianiline Regioisomers by Ion Mobility-Mass Spectrometry, Tandem Mass Spectrometry, and Computational Strategies. 2. Electrospray Spectra of 3-Ring and 4-Ring Isomers
inferred← citeshttps://doi.org/10.1021/acs.analchem.5c05164openalex-snapshot
Distinguishing Isomeric Caffeine Metabolites through Protomers and Tautomers Using Cryogenic Gas-Phase Infrared Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.analchem.5c06107openalex-snapshot
Characterization of Gas-Phase Charge-Site Isomerism in Flavonoids and Flavonoid Glycosides by Cyclic Ion Mobility-Mass Spectrometry with Computational Validation
inferred← citeshttps://doi.org/10.1021/acs.analchem.5c06427openalex-snapshot
Deconvolution of High-Dimensional Ion Mobility Data Using Reversible-Jump Markov Chain Monte Carlo
inferred← citeshttps://doi.org/10.1021/acs.analchem.6b03091openalex-snapshot
Large-Scale Prediction of Collision Cross-Section Values for Metabolites in Ion Mobility-Mass Spectrometry
inferred← citeshttps://doi.org/10.1021/acs.analchem.6c01388openalex-snapshot
IMFrag: A Tool to Recognize In-Source Fragmentation in Ion Mobility-Enabled Data-Independent Acquisition Workflows
inferred← citeshttps://doi.org/10.1021/acs.analchem.7b00741openalex-snapshot
Prediction of Collision Cross-Section Values for Small Molecules: Application to Pesticide Residue Analysis
inferred← citeshttps://doi.org/10.1021/acs.analchem.7b01709openalex-snapshot
Large-Scale Structural Characterization of Drug and Drug-Like Compounds by High-Throughput Ion Mobility-Mass Spectrometry
inferred← citeshttps://doi.org/10.1021/acs.analchem.7b05117openalex-snapshot
Collision Cross Section (CCS) Database: An Additional Measure to Characterize Steroids
inferred← citeshttps://doi.org/10.1021/acs.analchem.8b02711openalex-snapshot
Comparison of CCS Values Determined by Traveling Wave Ion Mobility Mass Spectrometry and Drift Tube Ion Mobility Mass Spectrometry
inferred← citeshttps://doi.org/10.1021/acs.analchem.9b03292openalex-snapshot
Characterization of the Impact of Drug Metabolism on the Gas-Phase Structures of Drugs Using Ion Mobility-Mass Spectrometry
inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c00901openalex-snapshot
Quantum Chemistry Calculations for Metabolomics
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c05420openalex-snapshot
Nonempirical Prediction of the Relative Electrospray Ionization Efficiencies of Nitroanilines by Combined CBS-QB3 and SCC-DFTB Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b05800openalex-snapshot
Protomer-Specific Photochemistry Investigated Using Ion Mobility Mass Spectrometry
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Highly Sensitive Molecularly Imprinted Polymer-Based Electrochemical Sensors Enhanced by Gold Nanoparticles for Norfloxacin Detection in Aquaculture Water
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Protomers of Benzocaine: Solvent and Permittivity Dependence
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Atmospheric Pressure Drift Tube Ion Mobility Spectrometry Coupled with Two-Dimensional Tandem Mass Spectrometry
inferred← citeshttps://doi.org/10.1021/jasms.1c00299openalex-snapshot
Influence Exerted by the Solvent Effect on the Mobility Peak of 1,8-Naphthalic Anhydride in Ion Mobility Spectrometry
inferred← citeshttps://doi.org/10.1021/jasms.1c00331openalex-snapshot
Solvent-Mediated Proton-Transfer Catalysis of the Gas-Phase Isomerization of Ciprofloxacin Protomers
inferred← citeshttps://doi.org/10.1021/jasms.2c00035openalex-snapshot
Cyclic Peptide Protomer Detection in the Gas Phase: Impact on CCS Measurement and Fragmentation Patterns
inferred← citeshttps://doi.org/10.1039/c5an02456kopenalex-snapshot
Combining density functional theory (DFT) and collision cross-section (CCS) calculations to analyze the gas-phase behaviour of small molecules and their protonation site isomers
inferred← citeshttps://doi.org/10.1039/c6cp04941aopenalex-snapshot
The impact of environment and resonance effects on the site of protonation of aminobenzoic acid derivatives
inferred← citeshttps://doi.org/10.1039/c8fd00212fopenalex-snapshot
Selecting and identifying gas-phase protonation isomers of nicotineH + using combined laser, ion mobility and mass spectrometry techniques
inferred← citeshttps://doi.org/10.1039/d1cp02120fopenalex-snapshot
Electronic spectroscopy of differential mobility-selected prototropic isomers of protonated para -aminobenzoic acid
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Optimization of long range potential interaction parameters in ion mobility spectrometry
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Ion Mobility Spectrometry: Optimization of Parameters in Collision Cross Sections and Trace Detection of Explosives
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Software Tools and Approaches for Compound Identification of LC-MS/MS Data in Metabolomics
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