Interpretation of MS-MS Mass Spectra of Drugs and Pesticides

 
 
Standards Information Network (Verlag)
  • erschienen am 3. Januar 2017
  • |
  • 416 Seiten
 
E-Book | PDF mit Adobe-DRM | Systemvoraussetzungen
978-1-119-29424-5 (ISBN)
 
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
weitere Ausgaben werden ermittelt
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.
  • Cover
  • Title Page
  • Copyright
  • Contents
  • Preface
  • Abbreviations
  • Chapter 1 Introduction to LC-MS Technology
  • 1.1 Introduction
  • 1.2 Analyte Ionization: Ion Sources
  • 1.2.1 Electron Ionization
  • 1.2.2 Chemical Ionization
  • 1.2.3 Atmospheric-Pressure Ionization
  • 1.2.4 Electrospray Ionization
  • 1.2.5 Atmospheric-Pressure Chemical Ionization and Photoionization
  • 1.2.6 Other Ionization Techniques
  • 1.3 Mass Spectrometer Building Blocks
  • 1.3.1 Introduction
  • 1.3.2 Quadrupole Mass Analyzer
  • 1.3.3 Ion-Trap Mass Analyzer
  • 1.3.4 Time-of-Flight Mass Analyzer
  • 1.3.5 Orbitrap Mass Analyzer
  • 1.3.6 Other Mass Analyzers
  • 1.4 Tandem Mass Spectrometry
  • 1.4.1 Introduction
  • 1.4.2 Tandem Quadrupole Instruments
  • 1.4.3 Ion-Trap Instruments
  • 1.4.4 Quadrupole-Linear Ion-Trap Hybrid Instruments
  • 1.4.5 Quadrupole-Time-of-Flight Hybrid Instruments
  • 1.4.6 Orbitrap Hybrid Instruments for MS-MS and MSn
  • 1.4.7 Other Instruments for MS-MS and MSn
  • 1.4.8 MS-MS and MSn in the Analysis of Drugs and Pesticides
  • 1.5 Data Acquisition
  • 1.5.1 Introduction
  • 1.5.2 Selected-Ion and Selected-Reaction Monitoring
  • 1.5.3 Structure-Specific Screening: Precursor-Ion and Neutral-Loss Analysis
  • 1.5.4 Data-Dependent Acquisition
  • 1.5.5 Data-Independent Acquisition
  • 1.6 Selected Literature on Mass Spectrometry
  • References
  • Chapter 2 Interpretation of Mass Spectra
  • 2.1 Mass Spectrometry: A Nuclear Affair
  • 2.2 Isomers, Isotones, Isobars, Isotopes
  • 2.3 Masses in MS
  • 2.4 Isotopes and Structure Elucidation
  • 2.5 Nitrogen Rule, Ring Double-Bond Equivalent, and Hydrogen Rule
  • 2.6 Resolving Power, Resolution, Accuracy
  • 2.7 Calculating Elemental Composition from Accurate m/z
  • 2.8 Protonated and Deprotonated Molecules and Adduct Ions
  • References
  • Chapter 3 Fragmentation of Even-Electron Ions
  • 3.1 Introduction
  • 3.2 Analyte Ionization Revisited
  • 3.3 Fragmentation of Odd-electron Ions
  • 3.4 High-energy Collisions of Protonated Molecules
  • 3.4.1 General Aspects
  • 3.4.2 Selected Examples
  • 3.5 Fragmentation of Protonated Molecules
  • 3.5.1 Singly-Charged Peptides
  • 3.5.2 Protonated Small Molecules: Complementary Fragment Ions
  • 3.5.3 Fragmentation of Peptides Revisited
  • 3.5.4 Direct-Cleavage Reactions
  • 3.5.5 Consecutive Small-Molecule Losses
  • 3.5.6 Other Fragmentation Reactions
  • 3.5.7 Loss of Radicals from Even-Electron Ions
  • 3.5.8 Skeletal Rearrangements in Protonated Molecules
  • 3.6 Characteristic Positive-ion Fragmentation of Functional Groups
  • 3.6.1 Cleavages of C-C Bonds
  • 3.6.2 Alcohols and Ethers
  • 3.6.3 Aldehydes and Ketones
  • 3.6.4 Carboxylic Acids and Esters
  • 3.6.5 Amines and Quaternary Ammonium Compounds
  • 3.6.6 Amides, Sulfonyl Ureas, and Carbamates
  • 3.6.7 Compounds Containing Phosphorus or Sulfur
  • 3.6.8 Miscellaneous Compound Classes
  • 3.7 Fragmentation of Deprotonated Molecules
  • 3.7.1 High-Energy CID with NICI-Generated Deprotonated Molecules
  • 3.7.2 General Aspects
  • 3.7.3 Alcohols and Ethers
  • 3.7.4 Carboxylic Acid and Esters
  • 3.7.5 Amines
  • 3.7.6 Amides and Ureas
  • 3.7.7 Sulfonamides and Related Sulfones
  • 3.7.8 Halogenated Compounds
  • 3.7.9 Miscellaneous Compound Classes
  • 3.8 Fragmentation of Metal-ion Cationized Molecules
  • 3.9 Generation of Odd-electron Ions in ESI-MS, APCI-MS, and APPI-MS
  • 3.10 Useful Tables
  • References
  • Chapter 4 Fragmentation of Drugs and Pesticides
  • 4.1 Fragmentation of Drugs for Cardiovascular Diseases and Hypertension
  • 4.1.1 -Blockers or -Adrenergic Antagonists
  • 4.1.2 Dihydropyridine Calcium Antagonists
  • 4.1.3 Angiotensin-Converting Enzyme Inhibitors
  • 4.1.4 Diuretic Drugs
  • 4.1.5 Angiotensin II Receptor Antagonists
  • 4.1.6 Other Antihypertensive Compounds
  • 4.1.7 Antiarrhythmic Agents
  • References
  • 4.2 Fragmentation of Psychotropic or Psychoactive Drugs
  • 4.2.1 Phenothiazines
  • 4.2.2 Other Classes of Neuroleptic Drugs
  • 4.2.3 Antidepressants
  • 4.2.4 Benzodiazepines
  • 4.2.5 Local Anesthetics
  • 4.2.6 Barbiturates
  • 4.2.7 Anticonvulsant Drugs
  • 4.2.8 Other Psychotropic Drugs
  • References
  • 4.3 Fragmentation of Analgesic, Antipyretic, and Anti-Inflammatory Drugs
  • 4.3.1 Acetaminophen
  • 4.3.2 Salicylic Acid Derivatives
  • 4.3.3 Nonsteroidal Anti-Inflammatory Drugs
  • 4.3.4 COX-2 Inhibitors
  • References
  • 4.4 Fragmentation of Drugs Related to Digestion and the Gastrointestinal Tract
  • 4.4.1 Antidiabetic Drugs
  • 4.4.2 Antiulcer Drugs
  • 4.4.3 Lipid-Lowering Agents
  • 4.4.4 Anorexic Drugs
  • 4.4.5 Antiemetic Drugs
  • References
  • 4.5 Fragmentation of Other Classes of Drugs
  • 4.5.1 -Adrenergic Receptor Agonists
  • 4.5.2 Histamine Antagonists
  • 4.5.3 Anticholinergic Agents
  • 4.5.4 Drugs against Alzheimer's Disease: Acetylcholinesterase Inhibitors
  • 4.5.5 Antiparkinsonian Drugs
  • 4.5.6 Antineoplastic and Cytostatic Drugs
  • 4.5.7 Immunosuppressive Drugs
  • 4.5.8 X-ray Contrast Agents
  • 4.5.9 Anticoagulants and Rodenticides
  • 4.5.10 Conclusions
  • References
  • 4.6 Fragmentation of Steroids
  • 4.6.1 Introduction
  • 4.6.2 Fragmentation of Steroids
  • 4.6.3 Fragmentation in 3-Keto-3-KETO- 4-Steroids
  • 4.6.4 Anabolic Steroids
  • 4.6.5 Progestogens
  • 4.6.6 Corticosteroids
  • 4.6.7 Estrogens
  • 4.6.8 Steroid Conjugates
  • References
  • 4.7 Fragmentation of Drugs of Abuse
  • 4.7.1 Introduction
  • 4.7.2 Amphetamine and Related Compounds
  • 4.7.3 Cannabinoids
  • 4.7.4 Cocaine and Related Substances
  • 4.7.5 Opiates
  • 4.7.6 Miscellaneous Drugs of Abuse
  • 4.7.7 Designer Drugs
  • References
  • 4.8 Fragmentation of Antimicrobial Compounds
  • 4.8.1 Sulfonamides
  • 4.8.2 Chloramphenicol and Related Compounds
  • 4.8.3 -Lactams
  • 4.8.4 (Fluoro)quinolones
  • 4.8.5 Aminoglycosides
  • 4.8.6 Tetracyclines
  • 4.8.7 Nitrofurans
  • 4.8.8 Macrolides
  • 4.8.9 Miscellaneous Antibiotics
  • References
  • 4.9 Fragmentation of Antimycotic and Antifungal Compounds
  • 4.9.1 Imidazolyl Antimycotic Compounds
  • 4.9.2 Triazolyl Antifungal Compounds
  • 4.9.3 Benzamidazole Fungicides
  • 4.9.4 Other Classes of Fungicides
  • References
  • 4.10 Fragmentation of Other Antibiotic Compounds
  • 4.10.1 Anthelmintic Drugs
  • 4.10.2 Antiprotozoal, Coccidiostatic, and Antimalarial Agents
  • 4.10.3 Antiviral Drugs
  • 4.10.4 Antiseptics and Disinfectants
  • References
  • 4.11 Pesticides
  • 4.11.1 Triazine Herbicides
  • 4.11.2 Carbamates
  • 4.11.3 Quaternary Ammonium Herbicides
  • 4.11.4 Organophosphorus Pesticides
  • 4.11.5 Urea Herbicides: Phenylureas, Benzoylphenylureas, and Others
  • 4.11.6 Sulfonylurea Herbicides
  • 4.11.7 Chlorinated Phenoxy Acid Herbicides
  • 4.11.8 Phenolic Compounds
  • 4.11.9 Miscellaneous Herbicides
  • References
  • Chapter 5 Identification Strategies
  • 5.1 Introduction
  • 5.2 Confirmation of Identity in Following Organic Synthesis
  • 5.3 Confirmation of Identity in Targeted Screening by SRM-based Strategies
  • 5.3.1 Environmental Analysis
  • 5.3.2 Food Safety Analysis
  • 5.3.3 Sports Doping Analysis
  • 5.3.4 General Unknown Screening in Toxicology
  • 5.4 Confirmation of Identity by High-resolution Accurate-mass MS Strategies
  • 5.4.1 Environmental and Food Safety Analysis
  • 5.4.2 General Unknown Screening in Toxicology
  • 5.4.3 Sports Doping Analysis
  • 5.5 Library Searching Strategies in Systematic Toxicological Analysis
  • 5.6 Dereplication and Identification of Natural Products and Endogenous Compounds
  • 5.7 Identification of Structure-related Substances
  • 5.7.1 Drug Metabolites
  • 5.7.2 Impurities and Degradation Products
  • 5.8 Identification of Known Unknowns and Real Unknowns
  • References
  • Compound Index
  • Subject Index
  • EULA
'The present book is a needed contribution in the field of tandem mass spectrometry of low molecular weight compounds in particular for the fragmentation of even electron ions formed by popular soft ionization techniques such as electrospray. The five chapters provide comprehensive insights of MS/MS spectra acquisition, characterization and interpretation. It is a unique resource to any scientist using LCMS/ MS for qualitative and quantitative analysis of drugs and pesticides.' Analytical and Bioanalytical Chemistry, November 2017

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