Fourier Transform Ion Cyclotron Resonance Mass Spectrometry. MAGLAB Summer School Ryan P. Rodgers

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1 Fourier Transform Ion Cyclotron Resonance Mass Spectrometry MAGLAB Summer School 2015 Ryan P. Rodgers

2 Electrospray Ionization Source Drying Gas Capillary Evaporation Chamber High Voltage Supply Charged Droplets

3

4 Atmospheric Pressure Photoionization Source Nebulizer Sample UV lamp Heater MS Y Heated Metal Capillary X Z 760 Torr mtorr

5 IonMaxx APPI Source Auxiliary Gas Sample Inlet (50 µl/min) Sheath Gas (N 2, CO 2 ) Krypton VUV Lamp (10 ev) Advantages : Efficient ionization of low polarity compounds Less susceptible to matrix effects Ionization occurs at 760 Torr

6 A Mass Spectrometer

7 Ion Cyclotron Motion B v m m v + - qv x B qv x B r r Marshall and Grosshans, Anal. Chem. 1991, 63, 215A.

8 Centripetal Force m v 2 r = q v B Magnetic Force m v r = q B m ω = q B kinetic energy distance slit width ω = 2πf = Ion Cyclotron Resonance q B m 100 m/z 3000 corresponds to 35 khz f 1 MHz at 7 tesla

9 Ernest O. Lawrence 1939 Nobel Prize in Physics Donald Cooksey Cyclotron Accelerator

10 FT-ICR Theory - Ion Trapping X Z T T Magnetic Field (B) Y E Axial Position

11 FT-ICR Trap Geometry B Z Y E D T D T E T X T D E E D D D T,E T,E T E D T T E D E T E,D,T

12 Dynamically Harmonized ICR Cell

13

14 Simulation to Reality

15 Simulation to Reality

16 Excitation fast (~1 ms) scan Detection all m/z simultaneously B 0 R C Marshall et. al., Mass Spectrom. Rev. 1998, 17, 1.

17 Differential Amplifier Image Charge 0 Bovine Ubiquitin FT-ICR Tutorial FT Time (ms) m q = B f _ E f Frequency (khz) m/z

18 Cyclotron Radius Distribution m/z-dependent radius distribution constant radius m/z Anal. Chem. 2013, 85,

19 Conditional Signal Averaging Integrated Abundance ~2σ Window Less than a 0.2% chance of two consecutive failures σ/average ~ 3% Scan Number IJMS 2011, 306,

20 Resolving Power (RP) = f Δf m = Δm Magnitude-mode lineshape and Hanning apodization ~2 observation period (s) At 7 Tesla, RP is greater than 100,000 at m/z 500 for a 1 s observation Δf 50% Frequency (Hz)

21 Advantages of High Magnetic Field Mass Resolving Power Acquisition Speed 14.5 T 21 T Mass Accuracy Dynamic Range Kinetic Energy* Peak Coalescence 21 T 9.4 T 7 T 12 T 7 T 12 T 9.4 T 14.5 T 0 B (tesla) 25 0 B (tesla) 25 Marshall and Guan, Rapid Commun. Mass Spectrom. 1996, 10,

22 Low Resolving Power High Resolving Power m Δm = 2500 m Δm = 350, m/z

23 RVMRGMR vs. RSHRGHR (MW 904 Da) Monoisotopic Mass (S 2 H 8 vs. N 4 O) ± Da m Δm = 3,300,000 m(e - ) = Da m (Da) Smallest resolved mass difference between two molecules!

24 m/z Middle East Crude Oil, (+) APPI at 14.5 T 3.6 mda 1.1 mda 2.3 mda 3.6 mda, C 1 N 1 vs. 13 C mda, C 7 vs. S 2 H 7 13 C mda, SH 3 13 C 1 vs. C 4 49,797 peaks >6σ m/δm 50% = 800,000 (m/z 400) 3.4 mda, C 3 vs. SH mda, 13 C vs. CH 3.4 mda

25 Centripetal Force m v 2 r = q v B Magnetic Force m v r = q B m ω = q B kinetic energy distance slit width ω = 2πf = Ion Cyclotron Resonance q B m 100 m/z 3000 corresponds to 35 khz f 1 MHz at 7 tesla

26 How do we get such high resolution? Big Magnet B results in high frequency C 17 H 21 + C 16 H 17 O + C 16 H 33 + C 15 H 13 S Ions travel ~ 400 km (250 miles) during detection (6s)!!!

27 One lap won t do

28 FT-ICR Theory - Calibration X Z T T Magnetic Field (B) Y E Axial Position

29 FT-ICR Mass Calibration Centripetal Force Magnetic Force Electric Force m v 2 r = qvb qer m ω 2 r = qbωr qer m ω 2 = qbω qe m q = B ω E ω 2 Ledford et. al., Anal. Chem. 1984, 56,

30 FT-ICR Mass Calibration 7 (Th Hz 2 x ) mω 2 q = Bω E m f 2 q 2 1 rms error = 251 ppb m/q = n = Frequency (Hz)

31 1400 Superconducting Magnet (B field) Stability Magnetic Field Drift (ppb) ppb/hour Time (hours)

32 Frequency Shift (Hz) Electric Field Stability 30 ppm shift in E leads to 1 ppb mass shift! 7 T, m/z 500 ~8 Hz/V Trap Potential (V)

33 What is Molecular Mass? Mass: M = Σm e n e, m e mass of an element n e number of atoms of this element in the molecule Isotope Mass Abundance Chemical mass 1 H % H (D) % 12 C 12.0(0) % C % 14 N % N % 16 O % O % 18 O % 31 P % S % S % 34 S % 36 S %

34 Want a 5 lb weight on the platform: 1 lb 2 lb 5 lb Want a 10 lb weight on the platform: # of possibilities depends on what?

35 Now increase the # of blocks to the # of elements and their masses to atomic mass units. The number of possibilities drastically increases as the mass of the molecule (or weight on the scale ) increases and as the number of weights (or atoms) increases Now: H He Li and so on

36 But now everything doesn t have a integer mass: 1 lb H = lb 5 lb He = Li = So we have a mass defect imparted by every atom except carbon 12, since it is the base of the scale at For example: Methane One 12 C and four H s = (4) x = not , have a mass defect This is why you can assign elemental compositions!

37 (Dalton) 0.02 Atomic H 2 H 13 C 14N 15N Mass Defects C 16 O P 32 S 34S

38 Low resolution High resolution 1 m/z

39 This is the way nature works! Low Resolution MS High Resolution MS m Δm = 2500 m Δm = 350, m/z

40 How accurate do you have to measure the mass? 10 C c H h N n S s O o Mass Space (1 mda Bins) Mass

41 C c H h N n S s O o Mass Space 10 (1 mda Bins) Mass

42 C c H h N n S s O o Mass Space 7 (0.5 mda Bins) Mass

43 ~1 possibility per bin! C c H h N n S s O o Mass Space 4 (0.1 mda Bins) Mass

44 C / H mda 13 C 2 / C 2 H mda European Crude Oil (+) ESI FT-ICR MS N 13 C / C 2 H mda O / CH mda C 3 / SH mda N / 13 CH 8.2 mda m/z ,000

45 Atomic Masses: 12 C = H = O = S = C 15 H 13 S + C 16 H 17 O + C 17 H + 21 C 16 H + 33 Measured Theoretical C 16 H 17 O + C 17 H 21 + C 16 H 33 + C 15 H 13 S

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