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Mass Spectrometry MS Interpretation General Interpretation Strategies

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Wherever you see this symbol, it is important to access the on-line course as there is interactive material that cannot be fully shown in this reference manual.

Aims and Objectives

Aims and Objectives Aims
• Introduces students to the principles of mass spectral interpretation. • Present fundamental concepts regarding mass spectral interpretation

Objectives
At the end of this Section you should be able to: • List and explain the main characteristics of the mass spectrum • Explain how mass spectrometric data can be used for structure analysis • Explain why is important to optimise ESI/APCI parameters

Content
Introduction Mass to Charge Ratio Mass Resolution Doublet Method Resolution of Single Peak High Mass Resolution Mass Accuracy High Mass Accuracy Mass Range Multiply Charged Ions Spectral Features Isotopic abundances High Mass Region –Brominated Sample The Nitrogen Rule Interpretation Strategy Logical Losses Illogical losses Fragmentation in API Rings and Insaturations Number of Carbons Cleavages –Ion Abundance Cleavages –Simple Mechanisms Electrospray Ionisation ESI Considerations APCI Considerations APPI Considerations LC-MS Structural Information Modes MS/MS Overview MS/MS Experiments Product Ion Scanning Overview Application Precursor Ion Scanning Overview Application Constant Neutral Loss Scanning Overview Application Single/Multiple Reaction Monitoring Overview Application MS/MS Quantitative Considerations References 3 4 5 6 7 8 9 9 10 11 13 14 21 23 24 24 25 25 26 27 29 30 32 33 35 36 37 38 39 40 40 41 42 42 43 44 44 45 46 46 47 48 49

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Introduction Mass Spectrometry is a wide-ranging analytical technique. It relates to the production and subsequent separation and identification of charged species that are produced by a variety of ionisation methods. The importance of learning how to identify mass spectra



References: 1. Pure & Appl. Chem., 1999, 71, 1594-1607. 2. G. Zerbi and G. H. Benyon. IUPAC Symbolism and nomenclature for MS. Org. Mass Spectrom. 12, (1977), 115-118. 3. Terrence A. Lee. “A Beginner’s Guide to Mass Spectral Interpretation.” John Wiley and Sons 1998, 1-20. 4. J. T. Watson. “Introduction to Mass Spectrmetry.” Chapter 2. Lippincott-Raven, Pa, USA, (1997), 16. 5. James Barker. “Mass Spectrometry” John Wiley and Sons 1999, 117-147. 6. E. De Hoffmann, J. Charette, and V. Stroobant. “Mass Spectrometry –Principles and Applications.” John Wiley and Sons 1996, 39-48. 7. F. W. McLafferty. “Interpretation of Mass Spectra.” 3rd Edition. University Science Books: Mill Valley, (1980), 15. 8. M. E. Bier and J. E. Schwartz in “Electrospray Ionisation Mass Spectrometry.” R. B. Cole [ed.], John Wiley and Sons Inc, (1997), 263. 9. E. Sheehan and S. Mitrovich in “A Global View of LC/MS”, 1st edition, (Appendix D), Global Publishing, PA, USA, (1998), 106. 10. J. Yergy, D. Heller, G. Hansen, R. J. Cotter, C. Fenselau. “Isotopic Distributions in MS of Large Molecules.” Anal. Chem. 55, (1983), 353-356. 11. Ross Willoughby, Ed Sheehan, Sam Mitrovich. “A Global View of LC/MS” Global View Publishing. 1998, 297-324 12. http://www.sisweb.com/referenc/source/exactmaa.htm 13. Reg Davis, Martin Frearson. “Mass Spectrometry” John Wiley and Sons 1990, 15-22 14. Susana Grimalt, Óscar J. Pozo, Jose M. Marín, Juan V. Sancho, and Félix Hernández. “Evaluation of Different Quantitative Approaches for the Determination of Noneasily Ionizable Molecules by Different Atmospheric Pressure Interfaces Used in Liquid Chromatography Tandem Mass Spectrometry: Abamectin as Case of Study.” J. Am. Soc Mass Spectrom. 2005, 16, 1619–1630. © Crawford Scientific www.chromacademy.com 49 15. Nicolas Fabre, Isabelle Rustan, Edmond de Hoffmann, Joëlle Quetin-Leclercq. “Determination of Flavone, Flavonol, and Flavanone Aglycones by Negative Ion Liquid Chromatography Electrospray Ion Trap Mass Spectrometry” J Am Soc Mass Spectrom. 12, (2001), 707–715. 16. Helena Keski-Hynnilä, Leena Luukkanen, Jyrki Taskinen, and Risto Kostiainen. “Mass Spectrometric and Tandem Mass Spectrometric Behavior of Nitrocatechol Glucuronides: A Comparison of Atmospheric Pressure Chemical Ionization and Electrospray Ionization” J Am Soc Mass Spectrom. 10, (1999), 537–545. 17. Richard B. Cole and A. Kamel Harrata. “Solvent effect on analyte charge state, signal intensity, and stability in negative ion electrospray mass spectrometry; implications for the mechanism of negative ion formation” J Am Soc Mass Spectrom. 4, (1993), 546-556. 18. Cole RB, Zhu J. Rapid Commun. Mass Spectrom. 1999; 13:607. 19. Junhua Zhu and Richard B. Cole. “Formation and Decompositions of Chloride Adduct Ions, [M + Cl]-, in Negative Ion Electrospray Ionization Mass Spectrometry” J Am Soc Mass Spectrom. 11, (2000), 932–941. 20. Christophe Guimbaud, Thorsten Bartels-Rausch, Markus Ammann. “An atmospheric pressure chemical ionization mass spectrometer (APCI-MS) combined with a chromatographic technique to measure the adsorption enthalpy of acetone on ice.” International Journal of Mass Spectrometry. 226, (2003) 279–290. 21. G. A. Eiceman, J. F. Bergloff, J. E. Rodriguez, W. Munro, and Z. Karpas. “Atmospheric Pressure Chemical Ionization of Fluorinated Phenols in Atmospheric Pressure Chemical Ionization Mass Spectrometry, Tandem Mass Spectrometry, and Ion Mobility Spectrometry” J Am Soc Mass Spectrom 1999, 10, 1157–1165. 22. Beata M. Kolakowski, J. Stuart Grossert, and Louis Ramaley. “Studies on the Positive-Ion Mass Spectra from Atmospheric Pressure Chemical Ionization of Gases and Solvents Used in Liquid Chromatography and Direct Liquid Injection” J Am Soc Mass Spectrom 2004, 15, 311–324. 23. Tiia Kuuranne, Mikko Vahermo, Antti Leinonen, Risto Kostiainen. “Electrospray and Atmospheric Pressure Chemical Ionization Tandem Mass Spectrometric Behavior of Eight Anabolic Steroid Glucuronides” J Am Soc Mass Spectrom 2000, 11, 722–730. 24. R. D. Smith, J. A. Loo, C. J. Barinaga, C. G. Edmonds and H. R. Hudspeth. J. Am. Soc. Mass Spectrom. 1, (1990), 53. 25. R. D. Smith and C. J. Barinaga. Rapid Commun. Mass Spectrom. 4, (1990), 54. 26. http://webbook.nist.gov/chemistry/ 27. Robert A. W. Johnstone and Malcolm E. Rose. “Mass spectrometry for chemists and biochemists”. Cambridge Univeristy Press. 1996. 28. Dynamic mass spectrometry, volume I. Edited by D. Price and J. E. Williams. Heyden and Son Ltd, London, US distribution: Sadtler Research Labs. Inc, Philadelphia, March 1970. 39. Dynamic mass spectrometry, volume II. Edited by D. Price and J. E. Williams. Heyden and Son Ltd, London, US distribution: Sadtler Research Labs. Inc, Philadelphia, March 1970 30. A. D. Postle. “The analysis of lung surfactant phospholipid by electrospray ionisation mass spectrometry –Applications to disease states.” Appl. Cardio. Path. 9, (2000), 286289. 31. P. L. Haslam, K. Raymondas and C. S. Baker. “Measurement of pulmonary surfactant components and function in bronchoalveolar lavage fluid.” Eur. Respir. Rev. 9(66), (1999), 43-69. 32. http://www.soton.ac.uk/~msweb/ © Crawford Scientific www.chromacademy.com 50

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