Provides comprehensive coverage of the interpretation of LC-MS-MS mass spectra of 1300 drugs and pesticides

* Provides a general discussion on the fragmentation of even-electron ions (protonated and deprotonated molecules) in both positive-ion and negative-ion modes

* This is the reference book for the interpretation of MS-MS mass spectra of small organic molecules

* Covers related therapeutic classes of compounds such as drugs for cardiovascular diseases, psychotropic compounds, drugs of abuse and designer drugs, antimicrobials, among many others

* Covers general fragmentation rule as well as specific fragmentation pathways for many chemical functional groups

* Gives an introduction to MS technology, mass spectral terminology, information contained in mass spectra, and to the identification strategies used for different types of unknowns

Wilfried M A Niessen is an analytical chemist with 34 years of experience as a researcher and project manager in the field of principles, instrumentation and applications of liquid chromatography-mass spectrometry. As a consultant for hyphen MassSpec, he provided over 400 courses in more than 15 countries, as well as many consultancy projects. He was extraordinary professor bioanalytical mass spectrometry at VU University Amsterdam. He is the (co)author of more than 210 publications; over 40 book chapters; 6 books and guest-editor for 6 special volumes on mass spectrometry topics published by the Journal of Chromatography A.

Ricardo A Correa C is an organic chemist who has been involved with mass spectrometry for 25 years. He runs Trans-Laboratory, a chemical analysis service provider, offering course cycles around Europe on analytical chemistry where GC-MS and LC-MS play a central role. He has developed applications which have been presented in scientific meetings in Belgium and The Netherlands, as well as coordinated the set-up of analytical chemistry laboratories overseas. He is the co-author of publications for reputed chemistry journals such as the Journal of the American Chemical Society, the Journal of Organic chemistry, the Journal of Chromatography A.

Klappentext

Provides comprehensive coverage of the interpretation of LCMSMS mass spectra of 1100 drugs and 200 pesticides

Mass spectrometry (MS) is an indispensable tool in structure elucidation and quantitative analysis of a wide variety of compound classes, such as drugs and pesticides. For this purpose, MS is mostly used in combination with either gas or liquid chromatography (GCMS or LCMS). In compound identification by LCMS, extensive knowledge is needed on the fragmentation of even-electron ions in tandem mass spectrometry (MSMS). Interpretation of MSMS Mass Spectra of Drugs and Pesticides details all of the relevant information on the fragmentation of drugs and pesticides, while proposing general fragmentation rules.

Information about the fragmentation of drugs and pesticides in the scientific literature is both very scattered and rather incomplete. This book provides comprehensive information on fragmentation pathways of the various chemical compound classes. Whenever available or useful, fragmentation in both positive-ion and negative-ion modes is discussed and compared.

Interpretation of MS-MS Mass Spectra of Drugs and Pesticides also features:

• Interpretation of MSMS spectra of important classes of compounds including drugs for cardiovascular diseases and hypertension, psychotropic or psychoactive compounds, drugs related to digestion and the gastrointestinal tract, antimicrobial compounds, and other classes of drugs, such as steroids, drugs of abuse, as well as pesticides and herbicides
• A general discussion on the fragmentation of even-electron ions in both positive-ion and negative-ion modes
• Important information on how to interpret spectra so that fragments that are not contained in a particular database can be correctly identified
• Discussion on interpretation strategies in different application areas of small-molecule LCMS
• Introduction to MS-MS technology, concepts and terminology used in mass spectral analysis

As there is no comprehensive book on the interpretation of MSMS mass spectra of small organic molecules, this book would of great interest to many scientists looking to interpret mass spectra of such compounds

Wilfried Niessen is an analytical chemist with 34 years of experience as a researcher and project manager in the field of principles, instrumentation and applications of liquid chromatographymass spectrometry. As a consultant for hyphen MassSpec, he works all over Europe and beyond, having provided over 400 courses in more than 15 countries, as well as many consultancy projects. He was extraordinary professor bioanalytical mass spectrometry at VU University Amsterdam. He is the (co)author of more than 210 publications in the field of LCMS, over 40 book chapters, 6 books, and guest-editor for 6 special volumes on mass spectrometry topics published by the Journal of Chromatography A.

Ricardo A Correa C is an organic chemist who has been involved with mass spectrometry for 25 years. He runs Trans-Laboratory, a chemical analysis service provider, offering course cycles around Europe on analytical chemistry where GCMS and LCMS play a central role. He has developed applications which have been presented in scientific meetings in Belgium and The Netherlands, as well as coordinated the set-up of analytical chemistry laboratories overseas. He is the co-author of publications for reputed chemistry journals such as the Journal of the American Chemical Society, the Journal of Organic chemistry, the Journal of Chromatography A.

Preface xi

Abbreviations xiii

1 Introduction to LC-MS Technology 1

1.1 Introduction 2

1.2 Analyte Ionization: Ion Sources 3

1.2.1 Electron Ionization 3

1.2.2 Chemical Ionization 7

1.2.3 Atmospheric-Pressure Ionization 13

1.2.4 Electrospray Ionization 16

1.2.5 Atmospheric-Pressure Chemical Ionization and Photoionization 20

1.2.6 Other Ionization Techniques 26

1.3 Mass Spectrometer Building Blocks 28

1.3.1 Introduction 28

1.3.2 Quadrupole Mass Analyzer 32

1.3.3 Ion-Trap Mass Analyzer 33

1.3.4 Time-of-Flight Mass Analyzer 34

1.3.5 Orbitrap Mass Analyzer 35

1.3.6 Other Mass Analyzers 36

1.4 Tandem Mass Spectrometry 37

1.4.1 Introduction 37

1.4.2 Tandem Quadrupole Instruments 39

1.4.3 Ion-Trap Instruments 40

1.4.4 Quadrupole-Linear Ion-Trap Hybrid Instruments 41

1.4.5 Quadrupole-Time-of-Flight Hybrid Instruments 41

1.4.6 Orbitrap Hybrid Instruments for MS-MS and MSn 41

1.4.7 Other Instruments for MS-MS and MSn 42

1.4.8 MS-MS and MSn in the Analysis of Drugs and Pesticides 43

1.5 Data Acquisition 43

1.5.1 Introduction 43

1.5.2 Selected-Ion and Selected-Reaction Monitoring 44

1.5.3 Structure-Specific Screening: Precursor-Ion and Neutral-Loss Analysis 44

1.5.4 Data-Dependent Acquisition 45

1.5.5 Data-Independent Acquisition 45

1.6 Selected Literature on Mass Spectrometry 45

2 Interpretation of Mass Spectra 55

2.1 Mass Spectrometry: A Nuclear Affair 55

2.2 Isomers, Isotones, Isobars, Isotopes 56

2.3 Masses in MS 58

2.4 Isotopes and Structure Elucidation 60

2.5 Nitrogen Rule, Ring Double-Bond Equivalent, and Hydrogen Rule 61

2.6 Resolving Power, Resolution, Accuracy 63

2.7 Calculating Elemental Composition from Acc…