Mass Spectrometry Assignment 6

Mass Spectrometry % Isotope abundance for M+1 and M+2

Assume that the M peak has an intensity of 100%, calculate the %intensity of the peaks for the
M+1 and M+2 isotopes for molecules A, B and C.

Use you student number “000UVWXYZ” to get values for X, Y, Z. If any of these digits are
zero, please replace with number 1.

Student number: _______000839757____________

Isotope abundance and mass data

Element  M+ Mass (M+1)+    (M+2)+ 
 Isotope (Da)  Isotope Abundance    Isotope Abundance
H H-1 1.00783 H-2 0.015   H-3 0
C C-12 12.0000 C-13 1.08   C-14 0
N N-14 14.0031 N-15 0.37   N-16 0
O O-16 15.9949 O-17 0.04   O-18 0.2
F F-19 18.9984 F-20 0   F-21 0
Si Si-28 27.9769 Si-29 5.1   Si-30 3.4
P P-31 30.9738 P-33 0   P-34 0
S S-32 31.9721 S-33 0.8   S-34 4.40
Cl Cl-35 34.9689 Cl-36 0   Cl-37 32.5
Br Br-79 78.9183 Br-80 0   Br-81 98.0
I I-127 126.9045 I-128 0   I-129 0

A) C5H25I7
Atom # atoms M+1 M+2
Abundance % Intensity Abundance % Intensity
H 25 0.015 0.375 0 0
C 5 1.08 5.4 0 0
I 7 0 0 0 0
Total 37 5.775 0

B) C7H37Br7
Atom # atoms M+1 M+2
Abundance % Intensity Abundance % Intensity
H 37 0.015 0.555 0 0
C 7 1.08 7.56 0 0
Br 7 0 0 98.0 686
Total 51 8.115 686

C) C7H25S7
 Atom # atoms M+1 M+2
Abundance % Intensity Abundance % Intensity
H 25 0.015 0.375 0 0
C 7 1.08 7.56 0 0
S 7 0.08 0.56 4.40 30.8
Total 39 8.495 30.8

Answer the following in reference to the molecule in Part C. Show your work.

D) What is the exact mass of the molecule?

The specific masses of the constituent elements' most prevalent isotopes are added to determine
the exact mass. Exact mass, also known as theoretical mass, is the computed mass of an ion
whose elemental formula, isotopic makeup, and charge state are known.
For example, Exact mass of H2O = (2 x mass of H) + mass of O = (2 x 1.0078 u) + 15.9994 u = 18.0154 u

E) If the height of M+ peak is at 70% in the mass spectrum, what will be the abundance of the
(M+1) + peak and the (M+2)+ peak?
Abundance (M+1) = 9.73* 0.70 =6.811

Abundance (M+2)= 22.0* 0.70 =15.4

F) At what m/z would you expect the parent peak to appear on the mass spectra?
Molecular ion = molar mass of the molecular ion/charge on the molecular ion
Therefore m/z would be same as the molar mass of the molecular ion.

G) Explain the different between parent peak and base peak.

Base peak is the tallest peak in the mass spectrum(100% relative abundance)
Parent peak is the peak corresponding to the molecular ion. Also called the the molecular ion
peak or M peak.