Mass Spectrometry Peak Prediction

Show Possible Mtb Structures

This prediction tool uses data corresponding to over 2,500 precursor ions indentified by LC/MS lipid profiling (Sartain, M. et al, see reference below). Mtb lipids are organized into lipid categories according to the LIPID MAPS classification scheme.

Enter a tab or space delimited list of m/z and intensity values of precursor ions and specify the intensity threshold (cutoff) and ion type:

 
Intensity Threshold
Mass Tolerance (+/- m/z)
Lipid class/Headgroup
Ion
Sort by
List of precursor ions and intensities:
(tab or space delimited)


Mtb lipid classes covered:

Fatty Acyls
Phthioceranic Acids
Hydroxyphthioceranic acids
Mycocerosic, Mycolipenic, Mycolipanolic and Mycosanoic Acids
Alpha Mycolic Acids (Alpha-MA)
Keto Mycolic Acids (Keto-MA)
Methoxy Mycolic Acids (Methoxy-MA)
Phthiocerol and Phthiodiolone Dimycocerosates (DIM)
Glycosylated Phthiodiolone Dimycocerosates (GPD)
Glycosylated Phthiocerol Dimycocerosates (PGL-tb)
Glucose Monomycolates (GMM)
Trehalose Dimycolates (TDM)
Trehalose Monomycolates (TMM)

Glycerolipids
Monoacylglycerols (MG)
Diacylglycerols (DG)
Triacylglycerols (TG)

Glycerophospholipids
Cardiolipins (CL)
Monoacylglycerolphosphoethanolamines (Lyso-PE)
Diacylglycerolphosphoethanolamines (PE)
Monoacylglycerophosphoglycerols (Lyso-PG)
Diacylglycerophosphoglycerols (PG)
Monoacylglycerophosphoinositols (Lyso-PI)
Diacylglycerophosphoinositols (PI)
Monoacylglycerophosphoinositolmonomannosides (Lyso-PIM)
Diacylglycerophosphoinositolmonomannosides (PIM)
Monoacylated diacylglycerophosphoinositolmonomannosides (Ac1PIM)
Diacylated diacylglycerophosphoinositolmonomannosides (Ac2PIM)

Prenol lipids
Menaquinones (MK)
Decaprenols (DP)

Saccharolipids
Sulfolipids (SL)
Diacylated Sulfolipids (Ac2SGL)
Diacyltrehaloses (DAT)
Polyacyltrehaloses (PAT)

Polyketides
Mannosyl-beta1-phosphomycoketides (MPM)

Reference:
Lipidomic analyses of Mycobacterium tuberculosis based on accurate mass measurements and the novel Mtb LipidDB
Mark J. Sartain*, Donald L. Dick, Chris D. Rithner, Dean C. Crick and John T. Belisle
J.Lipid Res. (2011) In press. (Article)