Introduction to Atomic Masses and Mass Spectrometry

 
What’s in my Vanilla?
Cocaine in Money?
 
An introduction to Atomic
(Molecular) Masses and Mass
Spectrometry (or GC/MS)
 
Every atom has a certain number of
protons, neutrons, and electrons.
 
Z = atomic number (number of protons in an
element, also determines which element you have,
X)
X = abbreviation for the element
A = mass number (total number of protons and
neutrons in a particular isotope of that element)
For a neutral atom, the number of electrons is
equal to Z.  If the atom is has a charge of +n, the
number of electrons is equal to Z-n, if a charge of
–n, the number of electrons is equal to Z+n
 
Complete the following table.
 
Isotopes
 of an element contain the same
number of protons (i.e. the same element) but
different numbers of neutrons
 
Examples:
 
Isotopes do not have to be radioactive
Many elements contain more than one naturally occurring
isotope, a few have only one
 
Problem: if we know the number of protons and
electrons in an atom, can we get the mass of an
atom?
 
Possible solution:  can we add up the
masses of the individual nucleons?
(m
p
) = 1.673 X 10
-27
 kg
(m
e
) = 9.11 X 10
-31 
kg
(m
n
) = 1.675 X 10
-27
 kg
 
Let’s try this for H and D
 
Problem:  The masses of H and D
are known to be: 1.674 X 10
-27
 kg
and 3.344 X 10
-27
kg
 
We can’t add up the individual masses
because when the nucleons combine to form
atoms some of their mass is converted into
energy to hold the nucleus together (binding
energy)
What do we do?
 
Let’s choose a standard atomic
mass unit (amu).  Then we can
measure the masses of all the
atoms relative to that.
 
Definition:  1 atom of carbon-12 has a mass
of 
exactly
 12 amu or 1 amu is exactly ½ the
mass of a carbon-12 atom.
Using this definition, 1 amu ( 1u) =
1.6605387 X 10
-27
 kg,   H has a mass of
1.007825 amu , D has a mass of 2.0140 amu
 
Problem:  Now that we’ve defined a standard,
how do we measure masses of all the other
atoms relative to that standard?
 
One solution:  use a mass spectrometer that
has been calibrated to the carbon-12
standard.
 
A mass  spectrometer
can measure mass to charge
ratio of particles (single atoms
or groups of atoms)
 
The mass spectrum is isotope specific
 
The atomic mass of an atom on
the periodic table is really an
average mass
 
average relative atomic mass = A
1
p
1
 + A
2
p
2
 + … + A
n
P
n
 
A
n
 = exact mass of specific isotope
p
n
 = fractional abundance of isotope
 
Example
 
Chlorine contains two naturally occurring isotopes: chlorine-35
(mass 34.968852 amu, 75.77% natural abundance) and chlorine-37
(mass 36.965903, 24.23% natural abundance).  What is the average
mass of chlorine?
 
OK, so what does this have to do with vanilla?
 
Natural vanilla is extracted from the vanilla orchid
Natural vanilla may contain more than one flavoring
component
Sometimes natural vanilla can be adulterated with
coumarin; this reduced costs, but is illegal because
coumarin is hepatotoxic.
Artificial vanilla is produced from wood pulp
The chief constituent
of both forms of vanilla
is vanillin, C
8
H
8
O
3
 
Problem:  What is the molecular
mass of a molecule of vanillin
containing only 
12
C?  one 
13
C?
 
OK, so what does this have to do
with vanilla?
 
The metabolic pathway by which the vanilla
orchid fixes carbon is different than that by which
trees (used for wood pulp) do.  This gives a
slightly different 
12
C
 
to 
13
C ratio.
Using a high resolution mass spectrometer, we
could measure the abundances of the 
12
C and 
13
C
peak and determine the ratio to determine whether
or not a sample is natural.
We probably won’t be able to make this
distinction on our mass spectrometer, but...
 
Practice Sheet Objectives
 
Understand mass spectroscopy
Understand chromatography
Use GC/MS to examine differences
between artificial vanilla extract, real
vanilla extract, and vanilla beans
Identify minor flavoring components,
preservatives, etc.
Identify coumarin as an illegal additive.
 
Gas Chromatography
Mass Spectroscopy
 
Determine MM of a compound (mass of a molecule)
Determine structure of a compound
Determine ID of unknown
Used in conjunction
 with GC to separate,
determine, and
quantify mixtures
 
A gas chromatograph will separate mixtures into
components.  This will lead to a chromatogram.
 
Each peak in a chromatogram has
its own mass spectrum.
 
mesitylene, C9H12
 
Other peaks are due to
fragmentation of the
molecule in the mass spec.
 
What Else Can We do With Mass
Spectroscopy?
 
Arson analysis
Drug analysis
Trace analysis
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Understanding atomic masses, isotopes, and mass spectrometry in the context of chemistry, particularly the concept of standard atomic mass unit (amu) and its application in measuring the masses of atoms. The content delves into the composition of atoms, isotopes, and how to determine the mass of an atom based on its constituent particles.


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  1. Whats in my Vanilla? Cocaine in Money? An introduction to Atomic (Molecular) Masses and Mass Spectrometry (or GC/MS) CH3 O O H N C OCH3 H C H C C O H C C H C O C H O O H H

  2. Every atom has a certain number of protons, neutrons, and electrons. A Z X Z = atomic number (number of protons in an element, also determines which element you have, X) X = abbreviation for the element A = mass number (total number of protons and neutrons in a particular isotope of that element) For a neutral atom, the number of electrons is equal to Z. If the atom is has a charge of +n, the number of electrons is equal to Z-n, if a charge of n, the number of electrons is equal to Z+n

  3. Complete the following table. Symbol Z N A # elec. 12C- 15 31 13 6 11 5 Bi3+ 126

  4. Isotopes of an element contain the same number of protons (i.e. the same element) but different numbers of neutrons Examples: 12 6 1 1 13 6 14 6 C C C 3 1 T = 2 1 H H = H D Isotopes do not have to be radioactive Many elements contain more than one naturally occurring isotope, a few have only one

  5. Problem: if we know the number of protons and electrons in an atom, can we get the mass of an atom? Possible solution: can we add up the masses of the individual nucleons? (mp) = 1.673 X 10-27 kg (me) = 9.11 X 10-31 kg (mn) = 1.675 X 10-27 kg Let s try this for H and D

  6. Problem: The masses of H and D are known to be: 1.674 X 10-27 kg and 3.344 X 10-27kg We can t add up the individual masses because when the nucleons combine to form atoms some of their mass is converted into energy to hold the nucleus together (binding energy) What do we do?

  7. Lets choose a standard atomic mass unit (amu). Then we can measure the masses of all the atoms relative to that. Definition: 1 atom of carbon-12 has a mass of exactly 12 amu or 1 amu is exactly the mass of a carbon-12 atom. Using this definition, 1 amu ( 1u) = 1.6605387 X 10-27 kg, H has a mass of 1.007825 amu , D has a mass of 2.0140 amu

  8. Problem: Now that weve defined a standard, how do we measure masses of all the other atoms relative to that standard? One solution: use a mass spectrometer that has been calibrated to the carbon-12 standard.

  9. A mass spectrometer can measure mass to charge ratio of particles (single atoms or groups of atoms)

  10. The mass spectrum is isotope specific

  11. The atomic mass of an atom on the periodic table is really an average mass average relative atomic mass = A1p1 + A2p2+ + AnPn An = exact mass of specific isotope pn = fractional abundance of isotope

  12. Example Chlorine contains two naturally occurring isotopes: chlorine-35 (mass 34.968852 amu, 75.77% natural abundance) and chlorine-37 (mass 36.965903, 24.23% natural abundance). What is the average mass of chlorine?

  13. OK, so what does this have to do with vanilla? Natural vanilla is extracted from the vanilla orchid Natural vanilla may contain more than one flavoring component Sometimes natural vanilla can be adulterated with coumarin; this reduced costs, but is illegal because coumarin is hepatotoxic. Artificial vanilla is produced from wood pulp The chief constituent of both forms of vanilla is vanillin, C8H8O3 O H O H C H C H C C H C C OCH3 H C O C H OH O H H

  14. Problem: What is the molecular mass of a molecule of vanillin containing only 12C? one 13C?

  15. OK, so what does this have to do with vanilla? The metabolic pathway by which the vanilla orchid fixes carbon is different than that by which trees (used for wood pulp) do. This gives a slightly different 12Cto 13C ratio. Using a high resolution mass spectrometer, we could measure the abundances of the 12C and 13C peak and determine the ratio to determine whether or not a sample is natural. We probably won t be able to make this distinction on our mass spectrometer, but...

  16. O H Practice Sheet Objectives OCH3 OH Understand mass spectroscopy Understand chromatography Use GC/MS to examine differences between artificial vanilla extract, real vanilla extract, and vanilla beans Identify minor flavoring components, preservatives, etc. Identify coumarin as an illegal additive.

  17. Gas Chromatography Mass Spectroscopy Determine MM of a compound (mass of a molecule) Determine structure of a compound Determine ID of unknown Used in conjunction with GC to separate, determine, and quantify mixtures

  18. A gas chromatograph will separate mixtures into components. This will lead to a chromatogram.

  19. Each peak in a chromatogram has its own mass spectrum. mesitylene, C9H12 Other peaks are due to fragmentation of the molecule in the mass spec.

  20. What Else Can We do With Mass Spectroscopy? Arson analysis Drug analysis Trace analysis

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