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Short Course

Course Information
Course Title: Interpretation of Electrospray Mass Spectra of Small Molecules
Categories: 1 - Liquid Chromatography-Mass Spectrometry
2 - Mass Spectrometry
3 - Environmental Analysis
4 - Ion-Mobility Spectrometry
Instructor(s): Michael Thurman Course Number: 157
Affiliation: University of Colorado
Course Date: 03/04/2017 - Saturday Course Length: 1 Day Course
Start Time: 08:30 AM End Time: 05:00 PM
Fee: $575 ($775 after 2/18/17) Textbook Fee:

Course Description
The analysis of unknowns by liquid chromatography/mass spectrometry (LC/MS) and LC/MS/MS has become an important and rapidly growing field in analytical chemistry. With the awarding of the Nobel Prize in 2002 to John Fenn for his pioneering work in electrospray LC/MS of peptides, the field of LC/MS has been recognized as one of the major contributors to scientific knowledge in chemistry. Instrumentation has changed rapidly over the past 15 years and LC/MS is rapidly becoming a “common technique’ in many laboratories. The instruments are capable of sensitive analysis of many compounds, from pesticides to pharmaceuticals. However, the spectra are often difficult to interpret at first glance because of the formation of adducts and the different types of fragmentation relative to gas chromatography/mass spectrometry. Thus, there is a need for a course that looks directly at the spectra coming from the LC/MS instruments and how to interpret the spectra and their various fragments. This course will address the important topics of how ionization and fragmentation occurs, what compounds are readily analyzed, and how to interpret the spectra for absolute identity of unknowns from all types of mass spectrometers, including single quadrupole (MS), triple quadrupole (MS/MS), ion trap (MS/MS), Q-TOF (MS/MS with accurate mass), LC/TOF-MS (accurate mass fragmentations), Orbitrap MS and the new technology Ion Mobility Mass Spectrometry. The course should appeal to a broad audience including all professionals in analytical chemistry, technicians who routinely use these instruments and to those who teach at the University level in related fields of analytical chemistry.

Target Audience
The course should appeal to a broad audience including all professionals in analytical chemistry, such as students, technicians who routinely use these instruments, and to those who teach at the University level in related fields of analytical chemistry, such as pharmaceutical and environmental analysis.

Course Outline
Lecture 1:Ionization in LC/MS and LC/MS/MS
A. Ionization in LC/MS: electrospray (ESI), APCI, APPI
B. Types of LC/MS, TOF, and LC/MS/MS Instrumentation
C. Triple Quadrupole (MS/MS), ion trap (MS/MS), Q-TOF (MS/MS)

Lecture 2: General Fragmentation: Rules and Guidelines
A. CID Fragmentation in electrospray positive ion and negative ion
B. Adduct Formation, Dimer Formation, Multiply charged species
C. Neutral losses, Nitrogen rule, even and odd and even electron ions
D. Accurate Mass Interpretation

Lecture 3:Specifics of LC/MS/MS Fragmentation and Accurate Mass
A. Fragmentation in MS/MS: Triple Quadrupole, Ion Trap
B. Role of fragmentation in Methods Development by triple quad
D. Hybrid Instrumentation and Fragmentation i.e. Q-Trap and Q-TOF
E. New Instrumentation: Surface Analysis with TOF and Orbitrap and Ultra high Definition Accurate Mass
F. Discussion of Ion Mobility (New for 2017)

Lecture 4: Identification of Unknowns
A. 5-Step method for Unknown identification
B. Libraries and Databases
C. Fragmentation Tools and Chemical Drawing Software
D. Summary of Methods and Techniques

Course Instructor's Biography
The instructor has been actively working on research with all aspects of LC/MS, time of flight MS, and the various MS/MS methods for over 15 years. He has published extensively on LC/MS of many different types of compounds, including a recent book published by the American Chemical Society, “Liquid Chromatography/Mass Spectrometry, LC/MS/MS and Time of Flight MS:Analysis of Emerging Contaminants”. The author has taught both at the University of Kansas, Chemistry Department on Environmental Mass Spectrometry, as well as for the American Chemical Society for over 10 years on two courses dealing with Environmental Chemistry and Sample Preparation. Finally, this course outlined above has been taught twelve times in 2004-2016 as both a half day and a one day course at the Pittsburgh Conference. The instructor has a book contract on this topic with Wiley for January 2017. The instructor has 35 years experience in environmental chemistry with over 200 publications, including several citation classics in Environmental Science and Technology and Analytical Chemistry. He is listed on the web site of the Institute for Scientific Information as a highly cited researcher with over 15,000 citations. He has mentored 15 graduate students with Ph.D. and Masters Degrees from the University of Colorado, University of Kansas, the University of Almeria (Spain) and the University of Barcelona, Spain. He is co-author of two books on LC/MS/MS and LC/TOF-MS and is currently completing a book on MS fragmentation and interpretation of LC mass spectra.