USING DATA FROM MASS SPECTROSCOPY

Objectives:
• To understand how to interpret data produced in mass spectroscopy.
• Be able to predict mass spectra, including relative peak heights, for
diatomic molecules, including chlorine, given the isotopic abundances
Starter:
 Monitoring breath of
Determine the patients under
abundance of anaesthesia
each isotope of an
element
Detecting traces
of toxic chemicals
in contaminated
marine life

USES
Identifying
Gain further info unknown
about structure compounds
and chemical
properties of
molecules

Detecting banned
Analysing
substances such
molecules in
as steroids in
space
athletes
Mass Spectrometry
The sample is vaporised, ionised, accelerated and then deflected
The peaks occur at different mass:charge ratios (m/z)
The charge is often +1 but the x-axis really only measures the
mass of the different fragment
eg a fragment of 28 with a +1 charge is 28/1 = 28
A fragment of 56 with a 2+ charge would also show up at 28 on the m/z
scale
It is used to find different isotopes and therefore the relative
atomic mass of an element
It can also be used to identify the relative molecular mass of
compounds
What happens?
• The instrument is kept under a high vacuum so that the ions do not collide
with air molecules, which might stop them reaching the detector.

• The sample is investigated in the gaseous state. If the sample is a gas or a

volatile liquid it is injected into the instrument directly. If the sample is a
solid it is vaporised first by heating.
 The Mass Spectrometer

3
2
4
1 vaporisation
of sample

vacuum
5
clear screen

all 5 steps
Original slide
prepared for the
 The Mass Spectrometer

3
22
ionisation by 4
electron ‘gun’
1

vacuum
5
clear screen

all 5 steps
Original slide
prepared for the
 The Mass Spectrometer

3
2 3
acceleration
and focus by
4
1 electric field

vacuum
5
clear screen

all 5 steps
Original slide
prepared for the
 The Mass Spectrometer

3
2
4
4
deflection by
magnetic field
1

vacuum
5
clear screen

all 5 steps
Original slide
prepared for the
 The Mass Spectrometer

3
2
4
1

vacuum
detection by
ion counter
5
clear screen

all 5 steps
Original slide
prepared for the
 The Mass Spectrometer

3
2
acceleration 4
ionisation by
and focus by
4 by
deflection
electron ‘gun’
electric field magnetic field
1 vaporisation
of sample

vacuum
detection by
ion counter
5
clear screen

all 5 steps
Original slide
prepared for the
Analysis using Mass spectra
The mass spectrometer is normally used with infrared
spectroscopy to identify an unknown substance
This is because you don’t always get all the pieces of the puzzle
you need from just a mass spectrum
Example:butane
Butane C4H10 Mr = 58
Base
Peak
Relative intensity (%)

(most
abundant
) Butane loses one
electron and forms a
positive ion
The peak with the
highest m/z value
shows the relative
molecular mass of
the compound
This is called the
molecular ion peak

m/z
Other peaks are caused by fragmentation
Only positive ions (cation fragments) are detected by the machine anions and
free radicals are not
A free radical? How would I get one of those?
A free radical? How would I get one of those?

High
energy
electron
A free radical? How would I get one of those?

Radical fragment - UNDETECTED

Cation fragment - DETECTED

 58 = CH3CH2CH2CH3+
43 = CH3CH2CH2+ (base peak)
29 = CH3CH2+
Relative intensity (%)

15 = CH3+

m/z
If only it were that simple…
Some times other small peaks exist next to larger peaks
Eg a small peak at 59 on butane
How could it be 59?
Remember there is an isotope of carbon 13C
This is called the M+1 peak – it is often ignored!
 Propanal vs.
Mr = 58 Mr = 58

Propanone
Which is
which?
Things to notice:
The top diagram
The peak at 58: the molecular ion peak.
The peak at 57 could indicate the hydrogen has been lost in
fragmentation CH3CH2CO+.
A strong peak at 29 shows either lose of CHO or CH3CH2.
These structures could only exist in propanal.
The bottom diagram
Also has a peak at 58: the molecular ion peak.
There is a base peak at 43 and another strong peak at 15.
43 corresponds to CH3CO+ and 15 is the rest of the molecule ie CH3+

Go back and label the previous page

correctly
What do you know?
1. How are the mass spectra of propanone and propanal
similar?
2. How are the mass spectra of propanone and propanal
different?
3. What major peak would you find in the mass spectrum for
propanal but not propanone?
4. What major peak would you find in the mass spectrum for
butna-1-ol but not butan-2-ol?
Finding the atomic mass from a mass spectrum
Sodium Chlorine

• Look up the isotopes and their percentage abundances for

sodium and chlorine using the data sheet.

• Use the data to sketch the mass spectra for each element.
Learning Check WHITEBOARDS

Can you…?
Sketch the mass spectrum for magnesium showing
all of the isotopes and their abundances (use the
data sheet)
 Isotopic abundances

The spectrum tells us that

Percentage abundance

there are three isotopes of

79
The mass spectrum of magnesium
magnesium

79% is magnesium -24

11
10 10% is magnesium -25
11% is magnesium -26
24 25 26
m/z

Relative atomic mass = (24x79)+(25x10)+(26x11)

100

= 24.32g/mol
Learning Check
The mass spectrum of lithium showed two peaks. The first
peak was at m/z = 6 and had an abundance of 7.4%; the
second peak was at m/z =7 and had an abundance of
92.6%.

Calculate the relative atomic mass of the lithium sample

to three significant figures.
Homework - Using the mass spectrometer

Topics:
Pick one and
research in detail.
✔Drug development/ Drug testing
Or a bit on all three
✔ Radioactive elements/ Radioactive
dating Present as a poster/
✔ Mass spectrometers in space
ppt/ article for new
scientist,
Exam questions time… mini-white boards
Exam questions time… mini-white boards
Exam questions time… mini-white boards
Exam questions time… mini-white boards
Exam questions time… mini-white boards
Exam questions time… mini-white boards
Exam questions time… mini-white boards