Interpretation of MS-MS Mass Spectra of Drugs and Pesticides.

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.

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