A tutorial in small molecule identification via electrospray ionization-mass spectrometry: The practical art of structural elucidation

Accurate Identification of Unknown and Known Metabolic Mixture Components by Combining 3D NMR with Fourier Transform Ion Cyclotron Resonance Tandem Mass Spectrometry

(2017) Cheng Wang et al.   JOURNAL OF PROTEOME RESEARCH

Structural analysis of small to medium-sized molecules by mass spectrometry after electron-ion fragmentation (ExD) reactions

(2016) Yulin Qi et al.   ANALYST

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

(2016) Jasper Boschmans et al.   ANALYST

Hydrogen Rearrangement Rules: Computational MS/MS Fragmentation and Structure Elucidation Using MS-FINDER Software

(2016) Hiroshi Tsugawa et al.   ANALYTICAL CHEMISTRY

CE-MS for metabolomics: Developments and applications in the period 2014-2016

(2016) Rawi Ramautar et al.   ELECTROPHORESIS

Hybrid ion mobility and mass spectrometry as a separation tool

(2016) Michael A. Ewing et al.   JOURNAL OF CHROMATOGRAPHY A

Atmospheric Pressure Ionization Using a High Voltage Target Compared to Electrospray Ionization

(2016) Arnaud Lubin et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Tandem mass spectral libraries of peptides and their roles in proteomics research

(2016) Wenguang Shao et al.   MASS SPECTROMETRY REVIEWS

Mining molecular structure databases: Identification of small molecules based on fragmentation mass spectrometry data

(2016) Franziska Hufsky et al.   MASS SPECTROMETRY REVIEWS

Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking

(2016) Mingxun Wang et al.   NATURE BIOTECHNOLOGY

Lactate metabolism is associated with mammalian mitochondria

(2016) Ying-Jr Chen et al.   Nature Chemical Biology

Mass spectral libraries: A statistical review of the visible use

(2016) Boris L. Milman et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Mass spectral databases for LC/MS- and GC/MS-based metabolomics: State of the field and future prospects

(2016) Maria Vinaixa et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Collision-Induced Dissociation Mass Spectrometry: A Powerful Tool for Natural Product Structure Elucidation

(2015) Andrew R. Johnson et al.   ANALYTICAL CHEMISTRY

Ion mobility-mass spectrometry strategies for untargeted systems, synthetic, and chemical biology

(2015) Jody C May et al.   CURRENT OPINION IN BIOTECHNOLOGY

Identification of substances migrating from plastic baby bottles using a combination of low-resolution and high-resolution mass spectrometric analysers coupled to gas and liquid chromatography

(2015) Matthias Onghena et al.   JOURNAL OF MASS SPECTROMETRY

Electron-based fragmentation methods in mass spectrometry: An overview

(2015) Yulin Qi et al.   MASS SPECTROMETRY REVIEWS

Predicting drug metabolism: experiment and/or computation?

(2015) Johannes Kirchmair et al.   NATURE REVIEWS DRUG DISCOVERY

Searching molecular structure databases with tandem mass spectra using CSI:FingerID

(2015) Kai Dührkop et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Current peptidomics: Applications, purification, identification, quantification, and functional analysis

(2015) David C. Dallas et al.   PROTEOMICS

Power of isotopic fine structure for unambiguous determination of metabolite elemental compositions: In silico evaluation and metabolomic application

(2014) Tatsuhiko Nagao et al.   ANALYTICA CHIMICA ACTA

Nontargeted SWATH acquisition for identifying 47 synthetic cannabinoid metabolites in human urine by liquid chromatography-high-resolution tandem mass spectrometry

(2014) Karl B. Scheidweiler et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

isoMETLIN: A Database for Isotope-Based Metabolomics

(2014) Kevin Cho et al.   ANALYTICAL CHEMISTRY

X13CMS: Global Tracking of Isotopic Labels in Untargeted Metabolomics

(2014) Xiaojing Huang et al.   ANALYTICAL CHEMISTRY

Metabolite identification through multiple kernel learning on fragmentation trees

(2014) Huibin Shen et al.   BIOINFORMATICS

The Assessment of Selectivity in Different Quadrupole-Orbitrap Mass Spectrometry Acquisition Modes

(2014) Bjorn J. A. Berendsen et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Mass Accuracy and Isotopic Abundance Measurements for HR-MS Instrumentation: Capabilities for Non-Targeted Analyses

(2014) Ann M. Knolhoff et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra

(2014) Felicity Allen et al.   NUCLEIC ACIDS RESEARCH

Detection and identification of drugs and toxicants in human body fluids by liquid chromatography–tandem mass spectrometry under data-dependent acquisition control and automated database search

(2013) Herbert Oberacher et al.   ANALYTICA CHIMICA ACTA

MetaboLyzer: A Novel Statistical Workflow for Analyzing Postprocessed LC–MS Metabolomics Data

(2013) Tytus D. Mak et al.   ANALYTICAL CHEMISTRY

An Untargeted Metabolomic Workflow to Improve Structural Characterization of Metabolites

(2013) Igor Nikolskiy et al.   ANALYTICAL CHEMISTRY

Quantitative LC-MS/MS analysis of azide and azidoalanine in in vitro samples following derivatisation with dansyl chloride

(2013) Lieve Dillen et al.   Analytical Methods

MetFusion: integration of compound identification strategies

(2013) Michael Gerlich et al.   JOURNAL OF MASS SPECTROMETRY

Artifacts Induced by Selective Blanking of Time-Domain Data in Fourier Transform Mass Spectrometry

(2013) Feng Xian et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Analysis of novel melphalan hydrolysis products formed under isolated lung perfusion conditions using liquid chromatography/tandem mass spectrometry

(2013) Jasper Boschmans et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Ion suppression; A critical review on causes, evaluation, prevention and applications

(2013) Ambrose Furey et al.   TALANTA

Computational mass spectrometry for small-molecule fragmentation

(2013) Franziska Hufsky et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Computational mass spectrometry for small molecules

(2013) Kerstin Scheubert et al.   Journal of Cheminformatics

Highly Accurate Chemical Formula Prediction Tool Utilizing High-Resolution Mass Spectra, MS/MS Fragmentation, Heuristic Rules, and Isotope Pattern Matching

(2012) Tomáš Pluskal et al.   ANALYTICAL CHEMISTRY

Identifying the Unknowns by Aligning Fragmentation Trees

(2012) Florian Rasche et al.   ANALYTICAL CHEMISTRY

Mass Spectral Reference Libraries: An Ever-Expanding Resource for Chemical Identification

(2012) Stephen Stein   ANALYTICAL CHEMISTRY

Protocol for an Electrospray Ionization Tandem Mass Spectral Product Ion Library: Development and Application for Identification of 240 Pesticides in Foods

(2012) Kai Zhang et al.   ANALYTICAL CHEMISTRY

XCMS Online: A Web-Based Platform to Process Untargeted Metabolomic Data

(2012) Ralf Tautenhahn et al.   ANALYTICAL CHEMISTRY

Metabolite Identification Using Automated Comparison of High-Resolution Multistage Mass Spectral Trees

(2012) Miquel Rojas-Cherto et al.   ANALYTICAL CHEMISTRY

Metabolite identification and molecular fingerprint prediction through machine learning

(2012) M. Heinonen et al.   BIOINFORMATICS

Ion mobility–mass spectrometry for structural proteomics

(2012) Yueyang Zhong et al.   Expert Review of Proteomics

The use of mass defect in modern mass spectrometry

(2012) Lekha Sleno   JOURNAL OF MASS SPECTROMETRY

An Efficient Method to Calculate the Aggregated Isotopic Distribution and Exact Center-Masses

(2012) Jürgen Claesen et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Ion mobility spectrometry-mass spectrometry (IMS-MS) of small molecules: Separating and assigning structures to ions

(2012) Cris Lapthorn et al.   MASS SPECTROMETRY REVIEWS

Fragmentation of toxicologically relevant drugs in negative-ion liquid chromatography-tandem mass spectrometry

(2012) W.M.A. Niessen   MASS SPECTROMETRY REVIEWS

Mass appeal: metabolite identification in mass spectrometry-focused untargeted metabolomics

(2012) Warwick B. Dunn et al.   Metabolomics

A cross-platform toolkit for mass spectrometry and proteomics

(2012) Matthew C Chambers et al.   NATURE BIOTECHNOLOGY

Substructure-based annotation of high-resolution multistage MSnspectral trees

(2012) Lars Ridder et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Identifying metabolite ions of peptide drugs in the presence of an in vivo matrix background

(2012) Filip Cuyckens et al.   Bioanalysis

High-resolution mass spectrometry for integrated qualitative and quantitative analysis of pharmaceuticals in biological matrices

(2011) Gérard Hopfgartner et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Elemental composition determination based on MSn

(2011) Miguel Rojas-Chertó et al.   BIOINFORMATICS

Evaluation of Three State-of-the-Art Metabolite Prediction Software Packages (Meteor, MetaSite, and StarDrop) through Independent and Synergistic Use

(2011) H. T'jollyn et al.   DRUG METABOLISM AND DISPOSITION

Fragmentation pathways of drugs of abuse and their metabolites based on QTOF MS/MS and MSE accurate-mass spectra

(2011) Lubertus Bijlsma et al.   JOURNAL OF MASS SPECTROMETRY

Fragmentation of toxicologically relevant drugs in positive-ion liquid chromatography-tandem mass spectrometry

(2011) W.M.A. Niessen   MASS SPECTROMETRY REVIEWS

The isotopic distribution conundrum

(2011) Dirk Valkenborg et al.   MASS SPECTROMETRY REVIEWS

Enhancement of the capabilities of liquid chromatography-mass spectrometry with derivatization: General principles and applications

(2011) Fengguo Xu et al.   MASS SPECTROMETRY REVIEWS

Product ion mobility as a promising tool for assignment of positional isomers of drug metabolites

(2011) Filip Cuyckens et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Shotgun Lipidomics on High Resolution Mass Spectrometers

(2011) D. Schwudke et al.   Cold Spring Harbor Perspectives in Biology

Computational mass spectrometry for metabolomics: Identification of metabolites and small molecules

(2010) Steffen Neumann et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

The Concept of Spectral Accuracy for MS

(2010) Yongdong Wang et al.   ANALYTICAL CHEMISTRY

Computing Fragmentation Trees from Tandem Mass Spectrometry Data

(2010) Florian Rasche et al.   ANALYTICAL CHEMISTRY

Advances in Mass Spectrometry for Lipidomics

(2010) Stephen J. Blanksby et al.   Annual Review of Analytical Chemistry

In silico fragmentation for computer assisted identification of metabolite mass spectra

(2010) Sebastian Wolf et al.   BMC BIOINFORMATICS

Interpretation of ESI(+)-MS-MS spectra—Towards the identification of “unknowns”

(2010) Avi Weissberg et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Basic rules for the interpretation of atmospheric pressure ionization mass spectra of small molecules

(2010) Michal Holčapek et al.   JOURNAL OF CHROMATOGRAPHY A

MassBank: a public repository for sharing mass spectral data for life sciences

(2010) Hisayuki Horai et al.   JOURNAL OF MASS SPECTROMETRY

mzML—a Community Standard for Mass Spectrometry Data

(2010) Lennart Martens et al.   MOLECULAR & CELLULAR PROTEOMICS

An Accurate-Mass-Based Spectral-Averaging Isotope-Pattern-Filtering Algorithm for Extraction of Drug Metabolites Possessing a Distinct Isotope Pattern from LC-MS Data

(2009) Peijuan Zhu et al.   ANALYTICAL CHEMISTRY

Group-specific fragmentation of pesticides and related compounds in liquid chromatography–tandem mass spectrometry

(2009) W.M.A. Niessen   JOURNAL OF CHROMATOGRAPHY A

Can density functional theory (DFT) be used as an aid to a deeper understanding of tandem mass spectrometric fragmentation pathways?

(2009) Alexander Alex et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Generic dealkylation: a tool for increasing the hit-rate of metabolite rationalization, and automatic customization of mass defect filters

(2009) Russell J. Mortishire-Smith et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Artifacts in Fourier transform mass spectrometry

(2009) Raman Mathur et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Rapid detection and characterization of reactive drug metabolitesin vitrousing several isotope-labeled trapping agents and ultra-performance liquid chromatography/time-of-flight mass spectrometry

(2009) Timo Rousu et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Interferences and contaminants encountered in modern mass spectrometry

(2008) Bernd O. Keller et al.   ANALYTICA CHIMICA ACTA

Use of the bromine isotope ratio in HPLC-ICP-MS and HPLC-ESI-MS analysis of a new drug in development

(2008) Filip Cuyckens et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra

(2008) Dennis W. Hill et al.   ANALYTICAL CHEMISTRY

Towards de novo identification of metabolites by analyzing tandem mass spectra

(2008) S. Bocker et al.   BIOINFORMATICS

SIRIUS: decomposing isotope patterns for metabolite identification†

(2008) Sebastian Böcker et al.   BIOINFORMATICS

Ion mobility-mass spectrometry

(2008) Abu B. Kanu et al.   JOURNAL OF MASS SPECTROMETRY

Metabolic Soft Spot Identification and Compound Optimization in Early Discovery Phases Using MetaSite and LC-MS/MS Validation

(2008) Markus Trunzer et al.   JOURNAL OF MEDICINAL CHEMISTRY

Relative importance of basicity in the gas phase and in solution for determining selectivity in electrospray ionization mass spectrometry

(2008) Brandie M. Ehrmann et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Determination of ion structures in structurally related compounds using precursor ion fingerprinting

(2008) Michelle T. Sheldon et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

FiD: a software forab initiostructural identification of product ions from tandem mass spectrometric data

(2008) Markus Heinonen et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Extracting metabolite ions out of a matrix background by combined mass defect, neutral loss and isotope filtration

(2008) Filip Cuyckens et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

IsoScore: automated localization of biotransformations by mass spectrometry using product ion scoring of virtual regioisomers

(2008) Laurent Leclercq et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY