Applications of Time-of-Flight and Orbitrap Mass Spectrometry in Environmental, Food, Doping, and Forensic Analysis - 1st Edition - ISBN: 9780444635723, 9780444635730

Applications of Time-of-Flight and Orbitrap Mass Spectrometry in Environmental, Food, Doping, and Forensic Analysis, Volume 71

1st Edition

Series Volume Editors: Sandra Perez Peter Eichhorn Damia Barcelo
eBook ISBN: 9780444635730
Hardcover ISBN: 9780444635723
Imprint: Elsevier
Published Date: 1st June 2016
Page Count: 524
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Table of Contents

  • Advisory Board
  • Contributors to Volume 71
  • Series Editor's Preface
  • Preface
  • Section I: Instrumentation
    • Chapter 1. Orbitrap Mass Spectrometry: Evolution and Applicability
      • 1. Introduction
      • 2. Evolutionary Route of the Orbitrap Technology
      • 3. Ion Source Capabilities Associated with Orbitrap Technology
      • 4. Working Modes in Quantitative Analysis
      • 5. Conclusion
    • Chapter 2. Advances in Time-of-Flight Mass Spectrometry
      • 1. Introduction
      • 2. Current Improvements in TOF Instrumentation
      • 3. GC/MS Instrumentation
      • 4. IM-TOF-MS Adding Additional Dimensionality
      • 5. Conclusion
    • Chapter 3. Ambient Ionisation–High-Resolution Mass Spectrometry: Environmental, Food, Forensic and Doping analysis
      • 1. Introduction
      • 2. Ambient Ionisation Methods
      • 3. Ambient Mass Spectrometry Applications
      • 4. Concluding Remarks
  • Section II: Target Analysis, Identification, and Suspect Screening
    • Chapter 4. High-Resolution Mass Spectrometry in Doping Control
      • 1. Introduction
      • 2. Targeted Analysis
      • 3. Untargeted Detection
      • 4. Conclusions
    • Chapter 5. Application of LC-Time-of-Flight and Orbitrap-MS/MS for Pesticide Residues in Fruits and Vegetables
      • 1. Introduction
      • 2. Mass Resolution
      • 3. Mass Accuracy
      • 4. Workflows in Accurate Mass Spectrometry
      • 5. Comparison of Accurate Mass Spectrometry and Triple Quadrupole Mass Spectrometry
      • 6. Quantitative Analysis in Accurate Mass Spectrometry
      • 7. Data Processing in Nontargeted Analysis
      • 8. Conclusions
    • Chapter 6. Identification of Sildenafil Designer Analogues Found in Dietary Supplements
      • 1. Introduction
      • 2. Materials and Methods
      • 3. Results and Discussion
      • 4. Conclusion
    • Chapter 7. High-Resolution Mass Spectrometry in Metabolite Identification
      • 1. Introduction
      • 2. Advancements in HRMS Systems
      • 3. Hyphenation With HRMS Systems
      • 4. Data Acquisition and Data Mining Tools
      • 5. Advantages of HRMS
      • 6. Applications of HRMS in Metabolite Identification
      • 7. Conclusion
    • Chapter 8. LC-TOF-MS for the Identification of Environmental Metabolites and Degradation Products
      • 1. Introduction
      • 2. Accurate Mass Tools for the Identification of Metabolites and Degradation Products
      • 3. Pharmaceuticals and Their Metabolites in Wastewater and Surface Waters
      • 4. Advanced Treatment of Lamotrigine Using UV Photolysis, Advanced Oxidation and Ozone
      • 5. Hydroxyl Radical Products of UV/H2O2 Oxidation of Pharmaceuticals: The Role of Hydroxyl Substitution
      • 6. Identification of Pesticide Transformation Products in Agricultural Soils
      • 7. Identification of Pesticide Transformation Products in Groundwater
      • 8. Identification of Pesticide Metabolites in Plants
      • 9. Conclusions
    • Chapter 9. Application of Orbitrap Mass Spectrometry for the Identification of Transformation Products of Trace Organic Contaminants Formed in the Environment
      • 1. Short History of Orbitrap Mass Spectrometry
      • 2. Application of Orbitrap MS for Nontarget, Suspect and Target Analysis
      • 3. Orbitrap MS for the Identification of Transformation Products of Trace Organic Contaminants
      • 4. Challenges Associated With Identification of TPs Using Orbitrap MS and Potential Future Solutions
    • Chapter 10. High-Resolution Mass Spectrometry Identification of Micropollutants Transformation Products Produced During Water Disinfection With Chlorine and Related Chemicals
      • 1. Introduction
      • 2. Role and Evolution of HRMS in Transformation Products Elucidation
      • 3. Identification of TPs of Different Chemicals
      • 4. Occurrence and Toxicity of TPs
      • 5. Conclusions and Outlook
    • Chapter 11. Discovery of New Emerging DBPs by High-Resolution Mass Spectrometry
      • 1. Introduction
      • 2. Comprehensive DBP Identification in Drinking Water
      • 3. DBPs in Swimming Pools
      • 4. DBPs in Ballast Water
      • 5. DBPs from Emerging Wastewater Contaminants
      • 6. DBPs in Biological Samples
      • 7. Conclusions
    • Chapter 12. Suspect Screening of Pharmaceuticals and Related Bioactive Compounds, Their Metabolites and Their Transformation Products in the Aquatic Environment, Biota and Humans Using LC-HR-MS Techniques
      • 1. Introduction
      • 2. LC-HRMS Technologies
      • 3. What Is Suspect Screening?
      • 4. Suspect Screening in Environmental Matrices
      • 5. Suspect Screening in Biota and Humans
      • 6. Conclusions and Future Advances
  • Section III: Nontarget Analysis
    • Chapter 13. Nontarget Analysis of Environmental Samples Based on Liquid Chromatography Coupled to High Resolution Mass Spectrometry (LC-HRMS)
      • 1. Introduction
      • 2. Analytical Methodologies
      • 3. Strategies to Characterise Organic Pollutants in Environmental Samples
      • 4. Expected Future Developments and Research Needs
    • Chapter 14. Nontargeted Analysis of Persistent Organic Pollutants by Mass Spectrometry and GC×GC
      • 1. Introduction
      • 2. Comprehensive Two-Dimensional Chromatography Techniques for the Identification of Halogenated Compounds
      • 3. (Ultra)high-Resolution Mass Spectrometry
      • 4. Complementary Chemical Ionisation Techniques
      • 5. Summary
    • Chapter 15. High-Resolution Mass Spectrometry in the Effect-Directed Analysis of Water Resources
      • 1. Introduction
      • 2. General Overview of the EDA Approach
      • 3. Chemical Analysis in EDA
      • 4. Generic Screening and Target Methods in EDA
      • 5. Identification Strategies
      • 6. Conclusions and Future Perspectives
  • Section IV: Conclusions
    • Chapter 16. Conclusions and Future Directions
      • 1. Introduction
      • 2. Instrumentation
      • 3. Applications in Target and Suspect Analysis
      • 4. Strategies and Challenges in the Identification of Metabolites and Transformation Products
      • 5. Nontarget Analysis
      • 6. Opportunities and Future Directions
  • Index


Applications of Time-of-Flight and Orbitrap Mass Spectrometry in Environmental, Food, Doping, and Forensic Analysis deals with the use of high-resolution mass spectrometry (MS) in the analysis of small organic molecules. Over the past few years, time-of-flight (ToF) and Orbitrap MS have both experienced tremendous growth in a great number of analytical sectors and are now well established in many laboratories where high requirements are placed on analytical performance.

This book gives a head-to-head comparison of these two technologies that compete directly with each other. As users with hands-on experience in both techniques, the authors provide a balanced description of the strengths and weaknesses of both techniques. In the vast majority of cases, ToF-MS and Orbitrap-MS have been used for qualitative purposes, mainly identification of discrete molecular entities such as drug metabolites or transformation products of environmental contaminants.

This paradigm is now changing as quantitative capabilities are increasingly being explored, as are non-target approaches for unbiased broad-scope screening. In view of the continuous innovation of high-resolution MS instrument manufacturers in designing and developing more powerful machines, technological advances in both hardware and software are considerable, with many novel applications.

This book summarizes and analyzes these trends. The compilation of selected examples from diverse analytical fields will allow the readers to discover not only the potential of high-resolution MS in their sector, but also shows advances in other fields that rely on hi-res MS.

Key Features

  • Provides comprehensive coverage of applications of time-of-flight and orbitrap mass spectrometry in environmental, food, doping, and forensic analysis
  • Explores a variety of specialized techniques, giving a balanced description of the strengths and weaknesses of each
  • Presents a general overview of imaging techniques within analysis


Analytical and environmental chemists, pharmaceutical and medicinal chemists, as well as forensic and doping analysts


No. of pages:
© Elsevier 2016
eBook ISBN:
Hardcover ISBN:

About the Series Volume Editors

Sandra Perez Series Volume Editor

Dr. Sandra Pérez Solsona, (80 publications and 17 book chapters; H-index=27), Barcelona (Spain). Since May 2005, research associate at the Institute of Environmental Assessment and Water Research IDÆA-CSIC in Barcelona (Spain). She has a Ph.D. in Chemistry from the University of Barcelona (2003). Postdoctoral researcher at the State University of New York at Buffalo (2003-2005). Her work is focused on studying the occurrence, distribution and degradation of pollutants in the aquatic environment. Use of advanced mass spectrometry techniques such as the hybrid techniques UPLC-QToF-MS and UPLC-QExactive-MS, for the structural elucidation of novel transformation products and metabolites of organic pollutants. She uses suspect screening and non-target approaches based on high resolution MS for the detection of polar emerging contaminants and for assessing their elimination and transformation in both natural processes and engineered systems. She has been involved in different EU projects (EMCO, SANDRINE and GLOBAQUA), NSF projects in EEUU and Spanish national projects (CEMAGUA and SCARCE). Principal investigator of CSI-Environment (Marie Curie Actions ITN CSI:Environment PITN-GA-2010-264329).

Affiliations and Expertise

Inst. of Environmental Assessment and Water Research, Spain

Peter Eichhorn Series Volume Editor

Peter Eichhorn studied chemistry at the University of Braunschweig and received his Ph.D. at the University of Mainz in 2001 for his work on the fate of surfactants in the aquatic environment. He was a postdoctoral research fellow at the IIQAB-CSIC (Barcelona) and at the State University of New York (Buffalo) investigating degradation pathways of organic contaminants in the environment (2001-2005). After a short spell as a researcher at the IIBB-CSIC (Barcelona) with a focus in proteomics, he eventually moved to the pharmaceutical industry (2006) as research scientist in the area of drug metabolism and pharmacokinetics. He currently holds the position of an expert scientist in the ADME group of an international company. Over the years he has considerably built up experience and expertise in the use of mass spectrometric techniques for structural elucidation.

Affiliations and Expertise

Inst. of Environmental Assessment and Water Research, Spain

Damia Barcelo Series Volume Editor

Prof. dr. Barcelo Damia, Director of the Catalan Institute for Water Research (ICRA) and Professor at the Institute of Environmental Assessment and Water Research (IDAEA), Barcelona, Spain. His expertise is in water quality assessment and management, fate, risk and removal of emerging contaminants in wastewater treatment plants and analysis, fate and risk of emerging contaminants and nanomaterials in the aquatic environment. He published over 900 papers, 200 book chapters and has h index 91. He was a coordinator of several national and EU projects and at the moment he coordinates two EU projects: GLOBAQUA , on multiple stressors in the aquatic environment and SEA-on-a-CHIP, on the development of sensor technolgies for emerging contamaints in marine aquaculture. He is CoEditor in Chief of the journal Science of Total Environment and the book series Comprehensive Analytical Chemistry, both form Elsevier..

Affiliations and Expertise

Inst. of Environmental Assessment and Water Research, Spain