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Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard Reference Database at webbook.nist.gov/chemistry/ Slide 16 image: Integrated Spectral Data Base System for Organic Compounds at www.aist.go.jp/RIODB/SDBS/menu-e Webspectra at www.chem.ucla.edu/~webspectra/ The picture on slide 4 was obtained from:

Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

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Mass Spectrometry What insights are we hoping to gain? Molecular Mass/Isotopic Distribution Molecular Formula Some Structural Characteristics – Fragmentation Pattern

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Page 1: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

Reference InformationUnless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard Reference Database at webbook.nist.gov/chemistry/

Slide 16 image: Integrated Spectral Data Base System for Organic Compounds at www.aist.go.jp/RIODB/SDBS/menu-e

Webspectra at www.chem.ucla.edu/~webspectra/

The picture on slide 4 was obtained from:

Page 2: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

Analytical Chemistry• Chromatography (Separations)

• Mass Spectrometry

• Infrared (IR) Spectroscopy

• Nuclear Magnetic Resonance (NMR) Spectroscopy

• X-ray Crystallography (visual solid state molecular structure)

Page 3: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

Mass Spectrometry

What insights are we hoping to gain?

• Molecular Mass/Isotopic Distribution

• Molecular Formula

• Some Structural Characteristics – Fragmentation Pattern

Page 4: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

Only molecules of the correct m/z (mass/charge) will make it to the detector.

Page 5: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

EI-MS of 2,2-Dimethyl Pentane

Page 6: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

EI-MS of 2,2-Dimethyl PentaneMolecular ("parent")

ion

Fragment ("daughter") ions

Base peak (largest signal)

Peaks with smaller m/z values __ called fragment ion peaks __

represent positively charged fragments of the parent molecule

Page 7: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

EI-MS of 2,2-Dimethyl Pentane

Molecular iontert-butyl cation

(iso) propyl cation

Me Me

Me

methyl cation

ethyl cation

Page 8: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

EI-MS of n-Propanol

60

31

42

Page 9: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

EI-MS of 4-Heptanone

Qui ckTime™ and a TI FF (Uncompressed) decompressor are needed to see thi s pi cture.

Molecular Ion

Page 10: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

EI-MS of 4-Heptanone

QuickTime™ and aTIFF (Uncompressed) decompressor

are needed to see this picture.

C3H7

OH

(iso) propyl cation

Molecular Ion

acylium ion

• +

Page 11: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

EI-MS of 4-Heptanone

Molecular Ion

Why is there a signal higher than the Molecular ion?

Page 12: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

Isotopes

Page 13: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

EI-MS of Benzyl Bromide

170 172

91

Page 14: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

Isotopes

Page 15: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

EI-MS of Benzyl Bromide

170 172

91

C7H779Br C7H7

81Br

Benzyl cation

Page 16: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

EI-MS of 4-Chloroanisole

QuickTi me™ and a TI FF (PackBi ts) decompressor are needed to see thi s picture.

OMe

Cl

Page 17: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

Isotopes

Page 18: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

Isotopes

Page 19: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

What about Identical Masses?

OH

HN NH

O

cyclohexanol

MW = 100

cyclohexyl urea

MW = 100

How can we tell these structures appart by EI-MS?

Page 20: Reference Information Unless otherwise noted, all mass spectral data was obtained from: National Institute of Standards and Technology (NIST) Standard

Exact Mass

OH

HN NH

O

cyclohexanol

Exact mass = 100.0888

cyclohexyl urea

MW = 100.0637

Most high-resolution EI-MS instruments are accurate within 5ppm (for the above example, that's 0.0005 mass units!


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