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Reference Materials

McLafferty & Turacek, “Interpretation of Mass Spectra”, 4 th Ed. (University Science Books) NIST: http://webbook.nist.gov/chemistry (online spectra) University of Sheffield: http://www.shef.ac.uk/~chem/chemputer (Isotope envelope calculator). Reference Materials.

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Reference Materials

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  1. McLafferty & Turacek, “Interpretation of Mass Spectra”, 4th Ed. (University Science Books) NIST: http://webbook.nist.gov/chemistry (online spectra) University of Sheffield: http://www.shef.ac.uk/~chem/chemputer (Isotope envelope calculator) Reference Materials

  2. A generic mass spectrometer

  3. Magnetic Mass Filtration m/z = 4.82 x 10-5 B2r2/V m Ion mass z Ion charge B Magnetic field strength (Gauss) r Radius of ion path (cm) V Ion accelerating voltage (volts)

  4. A typical spectrum

  5. Isotopic Abundances for Important Elements C: 12C 100 13C 1.1 14C <0.1 N: 14N 100 15N 0.37 H: 1H 100 2H 0.015 3H <0.001 Cl 35Cl 100 37Cl 32.5 Br: 79Br 100 81Br 98 O: 16O 100 17O 0.04 18O 0.20 Si: 28Si 100 29Si 5.1 30Si 3.4 S: 32S 100 33S 0.8 34S 4.4

  6. Classification of elements A A+1 A+2 H C O F (19F) N Si P (31P) S I (127I) Cl Br

  7. Contribution to (M+1) vs. Number of Carbons

  8. Halogen Patterns

  9. Example 1 12,42 13,17 14,17 15,1 26,168 27,999 28,17 29,1

  10. Example 2 12,5 13,9 14,21 15,466 16,6 46,14 47,25 48,11 79,63 80,16 81,63 82,16 91,68 92,40 93,209 94,999 95,149 96,942 97,11

  11. Calculating unsaturations (R + D) = x – ½ y + ½ z + 1 for CxHyNzOn Cl, Br, F =H S = O P = N Si = C

  12. Diethyl Ether

  13. Triethylamine

  14. Decane

  15. 2,7-Dimethyloctane

  16. Hexylbenzene

  17. Generation of the m/z = 91 peak

  18. Ephedrine

  19. Methamphetamine

  20. Phentermine

  21. THC (Tetrahydrocannabinol)

  22. MDMA (Ecstasy)

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