SPECTROCHEMISTRY

Jun 4th, 2016
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Identifying formula mass from Mass Spectra and Molecular Structure

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SPECTROCHEMISTRYFORMULA MASS FROM MASS SPECTRAGiven a mass spectra and it is required that a formula mass is determined, the following proceduremust be followed.Step 1: Identify the number of Carbon atomsStep one requires that M, M+1, and M+2 be identified from the mass spectra.M is the mass charge ratio with the highest peaks also known as the base peaks.M+1 is the mass after the base peaks.M+2 is the mass after M+1 mass.Identify the corresponding relative abundance of the M+1 on the y-axis and let it be x%. Thenumber of carbon atoms can, therefore, be obtained using the formula below. =%1.107%Step 2 Identify M+2 contributionCheck on the M+2 spectrum, and if it exists then the following atoms are present, Sulfur, Chlorine,and Bromine.Obtain the relative abundance corresponding to about ( + )% such that if the relativeabundance is as illustrated in the table below then either of the following atoms are present.AtomsRelative abundance of (M+2) %Sulfur4.4%Chlorine31.9%Bromine97.2%Step 3: Identifying Molecular FormulaNitrogen RuleFor an even M, the number of Nitrogen atoms is even i.e. 0, 2, 4 and also that for an odd M, thenumber of nitrogen atoms is odd i.e. 1, 3, 5Limitation to the RuleThe compound we are determining must have the following atoms;Hydrogen, Carbon, Nitrogen, Oxygen, Fluorine, Chlorine, Bromine and IodineHydrogen RuleUnder

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