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Analysis of the Isotope Patterns of Organic Sulfur Containing Compounds

Analysis of the Isotope Patterns of Organic Sulfur Containing Compounds . Ray A. Gross, Jr. Outline. Theoretical Isotope Patterns Real Isotope Patterns New Method of Determining # S Atoms. Element. a . b. Ratio a / b. Variable # atoms. Bromine. 79 (51) . 81 (49). 1:1. m.

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Analysis of the Isotope Patterns of Organic Sulfur Containing Compounds

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  1. Analysis of the Isotope Patterns of Organic Sulfur Containing Compounds Ray A. Gross, Jr.

  2. Outline • Theoretical Isotope Patterns • Real Isotope Patterns • New Method of Determining # S Atoms

  3. Element a b Ratio a/b Variable # atoms Bromine 79 (51) 81 (49) 1:1 m Chlorine 35 (76) 37 (24) 3:1 n Sulfur 32 (94.93) 34 (4.29) 22:1 q Oxygen 16 (99.8) 18 (0.2) 500:1 p Silicon 28 (92) 30 (3) 30:1 r A/(A + 2) Isotope Ratios

  4. Bromine Binomial Model for A + 2 Molecular Ion Intensities • Ratio of 79Br to 81Br = 1:1 • (a + b)m for Brm • (a + b)1 = 1a + 1b = 1:1 • (a + b)2 = 1a2 + 2ab+ 1b2 = 1:2:1

  5. Chlorine Binomial Model for A + 2 Molecular Ion Intensities • Ratio of 35Cl to 37Cl = 3:1 • (3a + b)n for Cln • (3a + b)1 = 3a + b = 3:1 • (3a + b)2 = 9a2 + 6ab + 1b2 = 9:6:1

  6. Sulfur A + 2 Binomial • Ratio of 32S to 34S = 22:1 • (22a + b)q for Sq • (22a + b)1 = 22a + 1b = 22:1 • (22a + b)2 = 484a2 + 44ab + 1b2 = 484:44:1

  7. Intensity Ratios for Real Compounds Containing Sulfur

  8. Intensity Ratios for Real Compounds Containing Sulfur

  9. Intensity Ratios for Real Compounds Containing Sulfur

  10. Intensity Ratios for Real Compounds Containing Sulfur

  11. Conclusion • The intensity-ratio method is an efficient tool for determining small numbers of sulfur atoms in an unknown from its mass spectrum.

  12. Acknowledgments • SDBS • http://www.aist.go.jp/RIODB/SDBS/cgi-bin/cre_index.cgi • NIST • http://physics.nist.gov/PhysRefData/Compositions/index.html • Yan • http://www.geocities.com/junhuayan/pattern.htm

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