Chemsitry Mass spectrometry — 3
Project detail
Please install Thermo Xcalibur and use Qual Browser to analyze the RAW data file. Both of these can be found in the following folder: l(link will be shared on message)
This is the chemical structure of Dipalmitoylphosphatidylcholine (DPPC):
Use the Isotope Simulation calculator in Xcalibur Qual browser to determine the following:
What is the uncharged monoisotopic mass of DPPC (HMDB0000564)?
What is the relative abundance of the second and third isotopologues of uncharged DPPC?
What are the possible di-isotopic masses (A+1) of uncharged DPPC (mono-isotopologue plus one additional neutron)? Hint: fine isotopic structure.
What is the exact monoisotopic of m/z of DPPC in positive ion mode ESI?
What is the exact monoisotopic mass of m/z of DPPC in negative ion mode ESI? Hint: it is not simple de-protonation.
In the Metabolomics.RAW file using Xcalibur Qual browser, determine for the positive monoisotopic ion of DPPC:
Retention time
Chromatographic FWHM
Chromatographic peak area