Adduct list
List of common adducts observed for ESI-MS measurements in soft positive and negative ionization modes.
data(adducts)
A data frame with 47 observations on the following 6 variables.
NameAdduct name
calcEquation for calculating adduct m/z from uncharged non-adduct molecular mass M (m/z = M/z + X)
Chargez
Mult1/z
MassX
Ion_modeIonization mode (positive or negative)
Formula_addAdduct chemical formula to be added
Formula_dedAdduct chemical formula to be subtracted
MultiFactor to multiply chemical formula with
The correct way to calculate the isotopic pattern of a specific adduct is the following.
First, multiply the chemical formula of the molecule by the times it appears in the final adduct; multiform.
Second, add the chemical formula of any adduct to that of the molecule; mergeform.
Third, subtract the chemical formula of any deduct from that of the molecule; check_ded & subform.
Finally, calculate the isotopic fine structure using the correct charge argument in isopattern.
Chemical formulas must conform to what is described in check_chemform.
Huang N., Siegel M.M., Kruppa G.H., Laukien F.H., J. Am. Soc. Mass. Spectrom. 1999, 10. Automation of a Fourier transform ion cyclotron resonance mass spectrometer for acquisition, analysis, and e-mailing of high-resolution exact-mass electrospray ionization mass spectral data
# example of M+H adduct batch calculation data(adducts) data(isotopes) data(chemforms) # (1) check formulas for consistency - recommended checked_chemforms <- check_chemform(isotopes, chemforms) # (2) multiply, see column 4 of adducts chemforms <-multiform(checked_chemforms[,2],1) # (3) add adduct - see column 7 of adducts chemforms<-mergeform(chemforms,"H1") # (4) calculate fine structure patterns <- isopattern(isotopes, chemforms)
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