An Introduction to Mass Spectrometry e-.

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Presentation transcript:

An Introduction to Mass Spectrometry e-

Masses of Common Isotopes Hydrogen 1H = 1.007825 Nitrogen 14N = 14.003050 Oxygen 16O = 15.994914 12C = 12.000000 Carbon CO MW = 27.994914 N2 MW = 28.006100 CH2=CH2 MW = 28.031300

Resolution of Masses CO 28.006100 CH2=CH2 27.994914 N2 28.031300 Resolution 28 1/1,000 1/100 1/10,000 28.0 27.99 28.01 28.03

Natural Abundance of Common Elements Hydrogen 1H = 99.985% 2H =0.015% Carbon 12C = 98.90% 13C = 1.10% Nitrogen 14N = 99.63% 15N =0.37% Oxygen 16O = 99.762% 17O =0.038% 18O =0.200% Sulfur 32S = 95.02% 33S =0.75% 34S = 4.21% 36S =0.02% Chlorine 35Cl = 75.77% 37Cl = 24.23% Bromine 79Br = 50.69% 81Br = 49.31%

The Mass Spectrometer m/z = B2r2e/2V Where m = mass, e = electron charge, z = # of charges/ion r = radius of curvature Magnetic field B Focusing slits Accelerating voltage V Ion M+ Focused ion M+ Increase B Radius r Ionizing voltage Detector Sample inlet Low vacuum

For carbon, One in ~90 atoms of carbon is C-13 For every 90 molecules of methane ...

only one molecule contains C-13

Where’s Waldo?

… or for the C30 triterpene squalene

one carbon in 3 molecules is C-13

The Mass Spectrum of Methane 12 13 14 15 16 17 m/z The Mass Spectrum of Methane 100 Base peak 86 M+ = 16 Molecular ion [C12H4]+. M+ = 15 C12H3+ 16 8 3 [C12H2]+. [C12]+. C12H+ M +1 = 17 [C13H4]+. 1.11

n-hexane; MW 86 M = 43; M-43 base peak M = 57; M-29 M = 29; M-57 SDBSWeb: http://www.aist.go.jp/RIODB/SDBS/ n-hexane; MW 86 M = 43; M-43 base peak M = 57; M-29 M = 29; M-57 molecular ion M+ 86 M = 71; M-15 M = 15; M-71

There are five constitutional isomers of C6H14 Which one of the remaining four has the following mass spectrum?

C6H14, MW 86 base peak M = 43; M-43 M = 57; M-29 weak signal molecular ion M+ 86 M = 15; M-71 SDBSWeb: http://www.aist.go.jp/RIODB/SDBS/

The Four Remaining Hexanes 2-methylpentane M = 29 M = 57 M = 29 M = 57 3-methylpentane M = 29 M = 57 2,3-dimethylbutane M = 43 2,2-dimethylbutane M = 71 M = 15

2-hexanol MW 102 n -butyl radical (RH) BDE = 98 kcal/mol methyl radical (RH)  = +104 kcal/mol SDBSWeb: http://www.aist.go.jp/RIODB/SDBS/

Ethyl Bromide C2H5Br81 M = 29 C2H5+ C2H5Br79 SDBSWeb: http://www.aist.go.jp/RIODB/SDBS/ C2H5Br81 M = 29 C2H5+ C2H5Br79

Isopropyl Chloride i-PrCl37 i-PrCl35 M-15 M-15 SDBSWeb: http://www.aist.go.jp/RIODB/SDBS/ i-PrCl37 i-PrCl35 M-15 M-15

Back to squalene (C30H50) or (6E, 10E, 14E, 18E)- 2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene

On the Mechanism of the Biosynthesis of Squalene Pentenylpyrophosphate 3 CH3CO2H Farnesylpyrophosphate Squalene

On the Biochemical Conversion of Squalene to Cholesterol Squalene C30 CH3 HO Cholesterol C27

A Deuterium Labeling Experiment on the Biosynthesis of Squalene Farnesylpyrophosphate - d2 Squalene - d3

Oxidative Ozonolysis of Deuterium Labeled Squalene and succinic acid - d3 levulinic acid acetone

Formation of Succinic Anhydride -H2O Succinic acid Succinic anhydride -H2O Succinic acid - d3 Succinic anhydride - d3

Succinic Anhydride Succinic Anhydride-d3 M = 28 M = 56 M-31; C2D3H M - 44; CO2 M = 56 M - 44; CO2 M = 59 M - 28; C2H4 M = 28 M-31; C2D3H M+ = 100 M+ = 103

The End e-