qNMR calculation
I am currently working on the qNMR concentration of compounds X in commercial samples:
The following is my scenario
I dissolve 2.67mg of internal standard, MW:116.07g/mol in 1000uL of deuterated solvent, then i pipette out 100uL of the internal standard into another micro centrifuge tube which consist of my compounds X, MW: 332.4g/mol (but unknown which i would like to determine) in commercial samples:
I am currently using the following formula
Cx=Cm(Ix/Im)(Nm/Nx); C=concentration, Ix=signal intensity of singlet of 2 vinylic protons of maleic acid at 6.18ppm, Im=1(doublet signal of compounds X), what is the molar concentration of my compounds X?
I am proceed with the following calculation:
n=(2.6710^(-3)/116.07= 2.310^(-5) mol
Molarity= [2.310^(-5) mol]/(100010^(-6) L)= 0.023M
M1V1=M2V2
0.023M100uL=M2600uL
M2=3.8310^(-3)M
Cx=3.8310^(-3)M 0.091082=6.98*10^(-4)M
6.9810^(-4)M would have(6.9810^(-4)M*332.4g/mol) 0.232g of compound X in 1L of solvent, therefore in 600uL of solvent, compound X= 139ug.139ug, did i do any mistake in my concentration calculation???
But the problem is i tested this compound in three analytical instrument, which are HPLC and LCMS. All of this three instrument all of them giving me different amount, so I do not know which instrument to rely on.