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Mass Spectrometry Notes

Mass spectrometry provides information about molecules by analyzing their mass-to-charge ratios and relative abundances of fragmented ionized molecules. The key steps are: 1) Identifying the molecular ion peak, 2) Determining elemental composition from isotope peaks and molecular formula rules, and 3) Postulating structures by assembling fragment and neutral loss peaks and considering stability.

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Justin Bayne
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36 views

Mass Spectrometry Notes

Mass spectrometry provides information about molecules by analyzing their mass-to-charge ratios and relative abundances of fragmented ionized molecules. The key steps are: 1) Identifying the molecular ion peak, 2) Determining elemental composition from isotope peaks and molecular formula rules, and 3) Postulating structures by assembling fragment and neutral loss peaks and considering stability.

Uploaded by

Justin Bayne
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PDF, TXT or read online on Scribd
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Mass Spectrometry

Base Peak – most abundant peak overall 3.Calculate unsaturation:


Molecular Ion (M+) – tallest peak in furthest U = ½ x [ (2C + 2+N) – (H + X)]
right group
4. Consider the general appearance of the EI
Easy to see: mass spectrum: Is it “aliphatic” (lots of
C13 M+1; tiny peak (1%) fragmentation) or “aromatic” character (minimal
Cl M+2; 3:1 fragmentation)?
Br M+2; 1:1 5. Look for important low-mass ions (Table
N M odd / even 8.38).
-OH M-18 (H2O jumps off)

1. Identify the molecular ion.


2. If possible, determine the elemental
composition for M and other important peaks.
•Rule of 13 for
6. In the region near M, identify fragments lost
base formula,
from the molecular ion (neutral losses) (Table
make appropriate
8.37). Look for intense high-mass ions that may
substitutions
indicate a characteristic, stable fragment ion.
•M+1 relative
abundance
divided by 1.1%
can give # of C’s
•In particular,
look for isotope peaks from “M 2” elements

7. Postulate a structure by assembling the various


mass fragments/neutral losses. Do the observed
fragment ions make sense in terms of
fragment/neutral loss stability considerations?
Does the structure make sense in terms of other
information, such as the reaction conditions,
NMR or IR spectra?
8. Verify a postulated structure by comparing the
spectrum with a reference spectrum

•Nitrogen: even / odd?

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