Mass Analyzers. Árpád Somogyi. Campus Chemical Instrument Center Ohio State University. OSU, July 13, What is Mass Spectrometry?

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1 Mass Analyzers Árpád Somogyi Campus Chemical Instrument Center Ohio State University OSU, July 13, 2016 What is Mass Spectrometry? Mass spectrometry is a powerful tool in analytical/bioanalytical chemistry that provides detailed structural information for a wide variety of compounds (MW: daltons) by using a small amount of sample (ug, picomol, femtomol) often and easily coupled with separation techniques (GC, HPLC) ideal for mixture analysis 1

2 Sample Preparation Sample Introduction Direct probe/infusion GC HPLC Rough, Turbomolecular, and Cryo pumps Vacuum System Ionization Source Mass Analyzer Detector Computer Electron impact (EI) Chemical ionization (CI) Atmospheric pressure (API) Electrospray (ESI) Matrix assisted laser Desorption/ionization (MALDI) Surface enhanced LDI (SELDI) Fast atom bombardment (FAB) Electrostatic (ESA) Magnet (B) Time-of-flight (TOF) Quadrupole (Q) Ion Traps (2D & 3D IT) Ion-Cyclotron Resonance (ICR) Orbitrap (OT) Electron Multiplier Photomultiplier Faraday cap Array Detectors Multichanel plate Want to do MS or MS/MS? Need a Mass Spectrometer Ionization source Mass analyzer Detector inlet all ions sorted ions Data system 2

3 Ionization source Mass analyzer Detector inlet all ions sorted ions Data system Ion movement Biased metal plates (electrodes, lenses) used to move ions between ion source and analyzers Electrodes and physical slits used to shape and restrict ion beam Good sensitivity is dependent on good ion transmittance efficiency in this area Ionization source Mass analyzer Detector inlet all ions sorted ions Data system 3

4 Ion detection Ions can be detected efficiently w/ high amplification by accelerating them into surfaces that eject electrons Ionization source Mass analyzer Detector inlet all ions sorted ions Data system Detectors w/ TOF 4

5 Image Current Detectors w/ FTICR w/ Orbitrap RFexcitation Ion Detection Plates v image current B Ion Detection Plates D D Ubiquitin multiply charged states no selection image current Ubiquitin +11 charged state Q selection image current 5

6 Ion energy Kinetic energy of ions defined by E = zev = qv = ½ mv 2 E = kinetic energy m = mass v = velocity e = electronic charge ( e -19 C) z = nominal charge V = accelerating voltage Learning Check Consider two electrodes, one at 1000 V and one at ground (0 V) 1000 V 0 V + ion will travel with kinetic energy of 6

7 Question: Consider an ion source block and an extraction lens. How would you bias the block and lens if you want the ions to be accelerated by a) 8000 ev (appropriate for magnetic sector) b) 5 ev (appropriate for entering a quadrupole) c) 20,000 ev (appropriate for entering a TOF) Mass Resolution Mass spectrometers separate ions with a defined resolution/resolving power Resolving power- the ability of a mass spectrometer to separate ions with different mass to charge (m/z) ratios. 7

8 Example of ultrahigh resolution in an FTICR J. Throck Watson Introduction to Mass Spectrometry p. 103 Resolution defined at 10% valley M R=M/ M M 8

9 General about mass spectrometers Common features Accelerated charged species (ions) interact with/can be controlled by Electrostatic field (ESA, OT) Magnetic field (B, ICR) Electromagnetic (rf) fields (Q, IT, LT) Or ions just fly (TOF) For each of the following applications, choose the most appropriate mass analyzer from the following list. orbitrap (OT) time-of-flight (TOF) quadrupole (Q) FTICR Analyzer Purpose synthetic organic chemist wants exact mass of compound biochemist wants protein molecular weight of relatively large protein (MW 300,000) EPA (Environmental Protection Agency) wants confirmation of benzene in extracts from 3000 soil samples Petroleum chemist wants to confirm the presence of 55 unique compounds at one nominal mass/charge value in a mass spectrum 9

10 Desirable mass analyzers characteristics Desirable mass analyzers characteristics 1) They should sort ions by m/z 2) They should have good transmission (improves sensitivity) 3) They should have appropriate resolution (helps selectivity) 4) They should have appropriate upper m/z limit 5) They should be compatible with source output (pulsed or continuous) 10

11 Mass spectrometers record m/z values m/z values are determined by actually measuring different physical parameters Type of analyzer electric sector magnetic sector quadrupole, ion trap time-of-flight FT-ion cyclotron resonance Physical parameter used as basis for separation kinetic energy/z momentum/z m/z flight time m/z (resonance frequencies) Types of Mass Analyzers Magnetic (B) and/or Electrostatic (E) (HISTORIC/OLDEST) Time-of-flight (TOF) Quadrupole (Q) Quadrupole Ion Trap (IT) Linear Ion Trap (LT) Orbitrap Fourier Transform-Ion Cyclotron Resonance (ICR) Performance Advantages / Disadvantages / $$$ 11

12 TOF Quadrupole Linear Ion Trap Orbitrap FTICR Notice: accelerating voltages vary with analyzer (has consequences for MS/MS) High voltage (kev energy range) magnet (B) electrostatic (E) time-of-flight (TOF) Low voltage (ev energy range) quadrupole (Q) ion trap (IT, LT) ion cyclotron resonance (ICR) orbitrap 12

13 MS and MS/MS revisited Ionization Analysis MS: Collide with target to produce fragments MS/MS: Ionization Selection Activation Analysis Simulation of Two-Step Process 13

14 Current popular MS/MS arrangements Tandem in Space QqQ Q Trap Q TOF TOF TOF LTQ-Orbi (& QExactive) Tandem in Time Ion Trap (2 or 3 D) FT-ICR (FT) Decision factors when choosing a mass spectrometer S p e e e e e e e e e e e e e d R e s o l u t i o n Sensitivity Dynamic range Co$t 14

15 Disclaimers: We are not intentionally favoring any single manufacturer. We are more familiar with the operation of instruments we use. Some of our slides involve simplifications. Listeners could likely find an exception for almost any statement we make. TOF Quadrupole Linear Ion Trap Orbitrap FTICR 15

16 Time of Flight D m/z Detector V KE = zev = ½mv 2 v = D/t ½m(D/t) 2 = zev t = m 1 / 2 2zeV D m = mass V = velocity D = distance of flight t = time of flight KE = kinetic energy e = charge How does the ion generation step in TOF influence m/z analysis? Consider MALDI h Target + Matrix Analyte Analyte ion may have (1) Kinetic Energy distribution or (2) Spatial distribution 16

17 How will KE spread influence the spectrum? Ions of same m/z Has slightly greater KE Effect is broad peaks c/o Cotter How will KE spread influence the spectrum? Solution to peak broadening caused by kinetic energy spread: Reflectron (ion mirror) Series of ring electrodes, typically with linear voltage gradient 17

18 Time-of-Flight Reflectron Increased resolution by compensating for KE spread from the source Reflectron TOF Mass Analyzer (TOF) Detector Reflectron Ion Source (MALDI) x x x x x High resolution KE = ½ mv 2 18

19 Reflectron TOF Mass Analyzer (TOF) Detector Reflectron Ion Source (MALDI) x High resolution KE = ½ mv

20 We talked about how to deal with kinetic energy spread. How do we deal with ions formed at different locations in the source (spatial distribution)? Delayed Extraction 10 KV 10 KV KV Low mass (below 40 k Da) High resolution 20

21 Continuous vs. Delayed Extraction Continuous TOF Resolution = 700 (FWHM) Delayed Extraction Resolution = 6000 (FWHM) Recent TOF designs: improved resolution, better sensitivity and mass accuracy (Ultraflex III MALDI TOF-TOF) In te n s. [a.u.] Resolution: 25,000 S/N: 46 * Pepmix\0_N6\1\1SRef m/z 21

22 Typical TOF Specs m/z Range: unlimited u Resolution: ~20,000 (Reflectron) Mass Accuracy: ~ 3-10 ppm (300-4,000 u) Scan Speed: 10 6 u/s Vacuum: 10-7 Torr Quantification: low - medium Positive and Negative Ions Variations: Linear, Reflectron, Tandem: w/ quads, TOFs and/or sectors TOF Quad 3D Trap Linear Trap FT ICR Orbitrap mass range Resolution exact m/z sensitivity all ion detection ion storage speed dynamic range quantification MS/MS types sample introduction simplicity cost/performance 22

23 Can an MS/MS instrument be constructed if the only analyzer type available is TOF? TOF-TOF 23

24 High-energy (kev) Collisions with Gas in a TOF-TOF 16 O/ 18 O-labeled DLEEGIQTLMGR *Resolution Medzihradszky, KF et al. Anal Chem. 2000, 72: High (kev) collisions allow for w peptide ions and immonium ions 24

25 Intens. [a.u.] x m/z MALDI TOF-TOF fragmentation spectrum of a sodiated polymer O O O CH 2 CH 2 * m 3-OEB, m=1-3 (164, 44) Copolymer of 2-hydroxybenzoic acid and ethylene carbonate n Advantages and Disadvantages Mass Spectrometer Advantages Disadvantages TOF-TOF high resolution, high Large size m/z fragment ions kev CID Not ideal for continuous ionization source easier de novo peptide sequencing d n and w n to distinguish Ile/Leu $$$ MALDI source 25

26 TOF Quadrupole Linear Ion Trap Orbitrap FTICR Quadrupole (Q) 26

27 Quadrupole (Q) four parallel rods or poles fixed DC and alternating RF voltages rf voltage +dc voltage rf voltage 180 out of phase -dc voltage only particular m/z will be focused on the detector, all the other ions will be deflected into the rods scan by varying the amplitude of the voltages (AC/DC constant). Quadrupole Field Animation Negative rod Positive rod Positive rod Negative rod 27

28 negative DC offset -DC positive DC offset + +DC Ion Motion in Quadrupoles - a qualitative understanding + DC, ions focused to center - DC, ions defocused +DC w/ rf, light ions respond to rf, eliminated (high mass filter) -DC w/ rf, light ions respond to rf, focused to center (low mass filter) 28

29 Quadrupole animation 29

30 Initial kinetic energy affects ion motion in quad Figure 9. The a-q stability diagram: a) The shaded area represents those areas in a-q space which correspond to stable solutions of Mathieu s differential equation. B) The one amu bandpass mass filter: Notice that only ions of m/e m+1 fall within the stability diagram. Miller, P., Denton, M.B., J.Chem Ed., 63:7, pg 617,

31 Quadrupole Typical Specs m/z Range: u Resolution: Unit Mass Accuracy: ca +/- 0.1 u Scan Speed: 4000 u/s Vacuum: Torr Low Voltages: RF ~ V DC ~500V-840V Source near ground Quantification: good choice Positive and Negative Ions Variations: SingleQ, TripleQ, Hybrids TOF Quad 3D Trap Linear Trap FT ICR Orbitrap mass range Resolution exact m/z sensitivity all ion detection ion storage speed dynamic range quantification MS/MS types sample introduction simplicity cost/performance 31

32 What MS/MS instruments can be produced from Q? What MS/MS instruments can be produced from Q and TOF? Triple Quadrupole - since 1970 s and still going strong! Q1 Q2 Q3 S D Attractive Features: Source near ground and operates at relatively high pressure Couples well to source and to chromatography Multiple scan modes easy to implement 32

33 Triple Quadrupole (QQQ) Detection System Dynode Turbo Q3 Source Q0 Q1 Q3 Q2 Q2 Heated Capillary Q1 Q0 Q00 c/o Thermo Finnigan Corp. c/o Agilent Corp. Quadrupole Time of Flight (Q-TOF) (outdated) 33

34 Low-energy (ev) Collisions with Gas Q-TOF 80 fmol BSA digest QQQ Shevchenko, A., et al., Rapid. Commum. Mass Spectrom., 1997, 11:

35 QTOF with Ion Mobility 35

36 36

37 Ion Mobility Process Sample Introduction & Ionization E Shutter Eiceman, G.A.; UMIST, Ion Mobility Process Injection into Drift Tube E Eiceman, G.A.; Karpas, Z. Ion Mobility Spectrometry. New York: Taylor & Francis,

38 Ion Mobility Process Separation Shutter Eiceman, G.A.; Karpas, Z. Ion Mobility Spectrometry. New York: Taylor & Francis, Ion Mobility Process Detection Shutter Eiceman, G.A.; Karpas, Z. Ion Mobility Spectrometry. New York: Taylor & Francis,

39 Mobility Spectrum Drift Time (ms) 0 20 Eiceman, G.A.; Karpas, Z. Ion Mobility Spectrometry. New York: Taylor & Francis, Principles of Mobility Separation L t v KE 3q 2 K 16N k BT Borsdorf, H.; Eiceman, G.A. Appl. Spectrosc. Rev. 41, K mobility, cm 2 /V-s K reported as reduced mobility, K o K related to collisional cross section, Ω Low E/N only Indicative of size and shape compare to computationally calculated cross sections 78 39

40 QTOF with Ion Mobility Selection of [M+2H] +2 at m/z m/z Relative Intenisty GRGDS SDGRG Drift Time (ms)

41 Transfer CID of [M+2H] +2 at m/z Drift Time (ms) y 3 y 4 Relative Abundance S i S i y 1 R R b 2 b 3 b 4 SDGRG dt = ms GRGDS dt = ms m/z TOF Quadrupole Linear Ion Trap Orbitrap FTICR 41

42 What is small, inexpensive and still gives great MSMS????? Quadrupole Ion Traps Miniature IT: Cooks, R. G. and coworkers Anal. Chem. 2002, 74, ; 2000, 72, Ion path in a trap 42

43 RF ION TRAP ELECTRODE STRUCTURES LCQ-Type 3D Quadrupole Trap LTQ-Type (2D) Linear Quadrupole Trap ASMS Fall Workshop 2006 JEPS 2D vs. 3D Ion Traps Ion Transfer Tube Skimmer Tube Lens 43

44 Linear Trap Demo Ion Transfer Tube Skimmer Tube Lens Overall Performance Gains LTQ 3D Traps Increase Trapping efficiency Detection efficiency Trapping capacity ~ 55-70% ~5% ~ 11-14x ~ % ~50% ~ 1-2x ~ 20,000 ions ~500 ions ~ 40x 44

45 9 Protein Mixture Number of Peptides Deca XP plus LTQ min 20min 30min 60min Gradient (min) Motivating Factors Realized Increased Trapping Efficiency Increased Trapping Capacity Which means... Increased Sensitivity Increased Inherent Dynamic Range Increased S/N for full Scan MS Practical MS n Faster Scan Times - no μscans (only one) 45

46 How are 3-D traps and linear ion traps used in MS/MS? Stand alone 3-D traps LTQ Front or back end of tandem-in-space LT-TOF LT-FT, LT-Orbitrap, QTrap Activation: CID Low-energy (ev) Collisions with Gas IRMPD (Infrared Multiphoton Dissociation) ETD (electron transfer dissociation) 46

47 TOF Quad 3D Trap Linear Trap FT ICR Orbitrap mass range Resolution exact m/z sensitivity all ion detection ion storage speed dynamic range quantification MS/MS types sample introduction simplicity cost/performance General Conclusions Many instruments are complementary More Activation methods, the better Assess your needs Assess your Research level, may want to build your own 47

48 Learning Check Draw the appearance of the mass spectrum in which both singly and doubly charged YGGFLR (molecular weight ) are produced and analyzed with a quadrupole, TOF and orbitrap (Hint: peaks widths important) 712 in Quad, TOF, ICR TOF QUAD Intensity Intensity m/z ICR m/z Intensity m/z 48

49 Suggested Reading List GENERAL MS AND MS/MS Kinter, M. and Sherman, N. E., Protein Sequencing and Identification Using Tandem Mass Spectrometry, Wiley and Sons, New York, NY, De Hoffmann E., Mass Spectrometry Principles and Applications (Second Edition), Wiley and Sons, New York, NY, Busch, K.L., et al., Mass spectrometry/ mass spectrometry: techniques and applications of tandem mass spectrometry, VCH Publishing, New York, NY, McLafferty, F.W. (Ed) Tandem Mass Spectrometry, Wiley and Sons, New York, NY, McLafferty, F.W. and Turecek, F. Interpretation of Mass Spectra, University Science Books, New York, NY, Siuzdak, G. Mass Spectrometry for Biotechnology, Academic Press, San Diego, CA, Gygi, S.P. and Aebersold, R., Curr. Opin. Chem. Biol., 4 (5): 489, Roepstorff, P., Curr. Opin. Biotech., 8: 6, De Hoffmann, JMS, 31: 129, Mann, M. et al., Annu. Rev. Biochem., 70: 437, McLuckey, S and Wells, J.M., Chem. Rev., 101: 571, Suggested Reading List Q-TOF Morris, H.R. et al., J. Protein Chem., 16: 469, Shevchencko A., et al., Rapid Commun. Mass Spectrom., 11: 1015, Shevchencko A., et al., Anal. Chem., 72: 2132, Medzihradszky, K.F., et al., Anal. Chem., 72: 552, Glish, G.L. and Goeringer, D.E., Anal. Chem., 56: 2291, 1984 Morris, H.R. et al., Rapid Commun. Mass Spectrom., 10: 889, Wattenberg, A. et al., JASMS, 13 (7): 772, Lododa, A.V. et al., Rapid Commun. Mass Spectrom., 14(12): 1047, TOF Bush, K., Spectroscopy, 12: 22, Cotter, R.J., Time-of-Flight: Instrumentation and Applications in Biological Research, ACS, Washington, DC,

50 Suggested Reading List TOF-TOF Yergey, A.L. et al., JASMS, 13 (7): 784, Go, E.P. et al., Anal. Chem., 75: 2504, FTICR Buchanan, M.V. (Ed), Fourier Transform MS, ACS, Washington, DC, Comisarow, M.B. and Marshall, A. G., Chem. Phys. Lett., 25: 282, McIver, R.T. et al., Int. J. Mass Spectrom. Ion Processes, 64: 67, Kofel, P. et al., Int. J. Mass Spectrom. Ion Processes, 65: 97, Williams, E. R. Anal. Chem., 70: 179A, McLafferty, F. W. Acc. Chem. Res., 27: 379, Fridriksson, E. K. et al., Biochemistry, 39: 3369, Fridriksson, E. K. et al., Biochemistry, 38: 8056, Kelleher, N. L.et al., Protein Science, 7: 1796, McLafferty, F. W. et al., Int. J. Mass Spectrom., 165: 457, Suggested Reading List Green, M. K. and Lebrilla, C. B. Mass Spectrom. Rev., 16: 53, Guan, S. and Marshall, A. G. Chem. Rev., 94: 2161, 1994 QIT Marsh, R.E. et al., Quadrupole Storage Mass Spectrometry, vol.102, Wiley and Sons, New York, NY, Cooks, R.G. et al., Ion trap mass spectrometry. Chem. Eng. News, 69(12): 26, Jonscher, K.R. et al., Anal Biochem, 244(1): 1, Louris, J.N. et al., Anal. Chem., 59(13): 1677, Louris, J.N. et al., Int. J. Mass Spectrom. Ion Processes, 96(2): Cooks, R.G. et al., Int. J. Mass Spectrom. Ion Processes, : McLuckey, S. A. et al., Int. J. Mass Spectrom. Ion Processes, 106: 213, Ngoka, L. C. M. and Gross, M. L. Int. J. Mass Spectrom. 194: 247,

51 Suggested Reading List QQQ Yost, R. A. and Enke, C. G. J. Am. Chem. Soc., 100: 2274, Arnott, D. in Proteome Research: Mass Spectrometry, james, P (Ed.), pp 11-31, Springer-Verlag, Germany, Steen H. et al., JMS, 36: 782, 2001 Miller, P.E. and Denton, M.B., J. Chem. Educ., 7: 617, Yang, l. et al., Rapid Commun. Mass Spectrom., 16(21): 2060, Mohammed, S. et al., JMS, 36: 1260, Dongre, A.R. et al., JMS, 31: 339, Orbitrap Hu, Q, Noll, RJ, Li, H., Makarov, A., Hardman, M., Cooks, R.G. JMS, , Makarov A. Anal. Chem. 2000; 72(6): Makarov A, Denisov E, Kholomeev A, Baischun W, Lange O, Strupat K, Anal. Chem. 2006; 78(7): Makarov A, Denisov E, Lange O, Horning S. JASMS. 2006; 17(7): Macek B, Waanders LF, Olsen JV, Mann M. Mol. Cell. Proteom. 2006; 5(5): Perry RH, Cooks RG, Noll RJ. Mass Spectrom. Rev. 2008; 27(6): Scigelova M, Makarov A. Orbitrap mass analyzer - Overview and applications in proteomics. Proteomics. 2006: Olsen JV, Macek B, Lange O, Makarov A, Horning S, Mann M. Nature Methods. 2007; 4(9):

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