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

2. A generic mass spectrometer

3. Magnetic Mass Filtration m/z = 4.82 x 10 -5 B 2 r 2 /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 H: 1 H 100 2 H 0.015 3 H <0.001 C: 12 C 100 13 C 1.1 14 C <0.1 N: 14 N 100 15 N 0.37 O: 16 O 100 17 O 0.04 18 O 0.20 Cl 35 Cl 100 37 Cl 32.5 Br: 79 Br 100 81 Br 98 Si: 28 Si 100 29 Si 5.1 30 Si 3.4 S: 32 S 100 33 S 0.8 34 S 4.4

6. Classification of elements A A+1 A+2 H C O F ( 19 F) N Si P ( 31 P) S I ( 127 I) 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 C x H y N z O n 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)