Qualitative Organic Analysis CH 351 Mass Spectrometry

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1 Qualitative Organic Analysis CH 351 Mass Spectrometry Bela Torok Department of Chemistry University of Massachusetts Boston Boston, MA

2 General Aspects Theoretical basis of mass spectrometry

3 Basic Instrumentation General Aspects

4 General Aspects - Ionization Methods Gas Phase Ionization Methods Electron Impact Ionization (EI) electron beam Chemical Ionization (CI) ionized molecules (CH 3+, or (CH 3 ) 3 C +

5 General Aspects - Ionization Methods Gas Phase Ionization Methods

6 General Aspects - Ionization Methods Desorption Ionization Methods Field Desorption Ionization (FD) emits ions fro surface Fast Atom Bombardment (FAB) high energy Xe or Ar atoms (liquid sample) Liquid Secondary Ionization Mass Spec. LSIMS Cs + ions Plasma Desorption Ionization fission product of 252 Cf Laser Desorption Ionization laser beam

7 Desorption Ionization Methods General Aspects - Ionization Methods

8 General Aspects - Ionization Methods Evaporative Ionization Methods Thermospray MS (TSMS) Electrospray MS (ESI-MS) heated capillary tube (outdated)

9 General Aspects - Ionization Methods The Nobel Prize in Chemistry 2002 John B. Fenn Koichi Tanaka Kurt Wüthrich

10 General Aspects - Ionization Methods The Nobel Prize in Chemistry 2002

11 General Aspects - Ionization Methods Evaporative Ionization Methods

12 General Aspects - Ionization Methods

13 General Aspects Mass Analyzers Magnetic Sector Mass Spectrometers

14 General Aspects Mass Analyzers Magnetic Sector Mass Spectrometers

15 General Aspects Mass Analyzers Quadrupole Mass Spectrometers

16 General Aspects Mass Analyzers Ion Trap Mass Spectrometers

17 General Aspects Mass Analyzers Time-of-Flight Mass Spectrometers

18 General Aspects Mass Analyzers MALDI TOF Mass Spectrometers Some common MALDI matrices at 337 nm. Matrix 2,5- Dihydroxybenz oic acid (DHB) 3,5-Dimethoxy- 4- hydroxycinnami c acid (sinapinic acid) α-cyano-4- hydroxycinnami c acid (CHCA) Application Peptides, proteins, lipids, and oligosaccarides Peptides, proteins, and glycoproteins Peptides, proteins, lipids, and oligonucleotides

19 General Aspects Mass Analyzers MALDI TOF Mass Spectrometers Ladder sequencing of the adrenocorticotropic hormone (ACTH) fragment utilizing the CPY dilution technique and MALDI linear DE-TOF-MS

20 General Aspects Mass Analyzers Tandem Mass Spectrometry

21 General Aspects Mass Analyzers Tandem Mass Spectrometry

22 General Aspects Mass Analyzers

23 General Aspects Interpretation of Mass Spectra The mass spectrum

24 The ionization General Aspects Interpretation of Mass Spectra

25 General Aspects Interpretation of Mass Spectra High Resolution Mass Spectra High resolution MS - molecular formula

26 General Aspects Interpretation of Mass Spectra M-2 peaks Peaks are commonly observed at m/z values two units below the m/z values of a carbocation, because the carbocation can lose two hydrogens

27 General Aspects Interpretation of Mass Spectra Fragmentation (EI only!!!)

28 General Aspects Interpretation of Mass Spectra Fragmentation (EI only!!!!)

29 General Aspects Interpretation of Mass Spectra Rearrangements McLafferty rearrangement

30 General Aspects Interpretation of Mass Spectra Mass Spectrum 2-Me-butane

31 General Aspects Interpretation of Mass Spectra Isotope Effects

32 General Aspects Interpretation of Mass Spectra Isotope Effects

33 General Aspects Interpretation of Mass Spectra Mass Spectrum 2-Cl-propane

34 General Aspects Interpretation of Mass Spectra Fragmentation 2-Cl-propane

35 Mass Spectra of the Common Classes of Compounds Hydrocarbons Alkanes - Large compounds show fairly similar spectra (M +!)

36 Mass Spectra of the Common Classes of Compounds Hydrocarbons Cycloalkanes

37 Mass Spectra of the Common Classes of Compounds Hydrocarbons Alkenes (olefins)

38 Mass Spectra of the Common Classes of Compounds Hydrocarbons Aromatics and alkylaromatics

39 Mass Spectra of the Common Classes of Compounds Alcohols

40 Mass Spectra of the Common Classes of Compounds Alcohols

41 Mass Spectra of the Common Classes of Compounds Alcohols

42 Mass Spectra of the Common Classes of Compounds Alcohols

43 Mass Spectra of the Common Classes of Compounds Alcohols (Phenols)

44 Mass Spectra of the Common Classes of Compounds Ethers (aliphatic)

45 Mass Spectra of the Common Classes of Compounds Ethers

46 Mass Spectra of the Common Classes of Compounds Ethers

47 Mass Spectra of the Common Classes of Compounds Aromatic Ethers (phenolethers)

48 Mass Spectra of the Common Classes of Compounds Ketones

49 Mass Spectra of the Common Classes of Compounds Ketones (aliphatic)

50 Mass Spectra of the Common Classes of Compounds Ketones (cyclic)

51 Mass Spectra of the Common Classes of Compounds Ketones (aromatic)

52 Mass Spectra of the Common Classes of Compounds Aldehydes (aliphatic) aromatic

53 Mass Spectra of the Common Classes of Compounds Carboxylic Acids (aliphatic)

54 Mass Spectra of the Common Classes of Compounds Carboxylic Acids (aromatic)

55 Mass Spectra of the Common Classes of Compounds Carboxylic Acid Esters (aliphatic)

56 Mass Spectra of the Common Classes of Compounds Carboxylic Acid Esters (benzyl, phenyl esters, aromatic acids)

57 Mass Spectra of the Common Classes of Compounds Carboxylic Acid Esters (lactones)

58 Mass Spectra of the Common Classes of Compounds Amines (aliphatic)

59 Mass Spectra of the Common Classes of Compounds Amines (cyclic and aromatic)

60 Mass Spectra of the Common Classes of Compounds Amides

61 Mass Spectra of the Common Classes of Compounds Nitriles

62 Mass Spectra of the Common Classes of Compounds Nitro compounds

63 Mass Spectra of the Common Classes of Compounds Sulfur compounds (thiols, sulfides)

64 Mass Spectra of the Common Classes of Compounds Sulfur compounds (thiols, sulfides)

65 Mass Spectra of the Common Classes of Compounds Halogen compounds

66 Mass Spectra of the Common Classes of Compounds Halogen compounds

67 Mass Spectra of the Common Classes of Compounds Aliphatic Chlorides

68 Mass Spectra of the Common Classes of Compounds Heteroaromatic compounds

69 References Silverstein, Webster, Kielme, Spectrometric Identification of Organic Compounds Wiley, 2005 Bruice, Organic Chemistry, Prentice Hall, 2005

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