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) +/- 1.0 m/z +/- 0.5 m/z +/- 0.2 m/z +/- 0.1 m/z +/- 0.05 m/z +/- 0.01 m/z +/- 0.005 m/z +/- 0.001 m/z +/- 0.0005 m/z Lipid class/Headgroup Any ------------------ 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) ------------------ Monoacylglycerols(MG) Diacylglycerols(DG) Triacylglycerols(TG) ------------------ Cardiolipins(CL) Monoacylglycerolphosphoethanolamines(Lyso-PE) Diacylglycerolphosphoethanolamines(PE) Monoacylglycerophosphoglycerols(Lyso-PG) Diacylglycerophosphoglycerols(PG) Monoacylglycerophosphoinositols(Lyso-PI) Diacylglycerophosphoinositols(PI) Monoacylglycerophosphoinositolmannosides(Lyso-PIM) Diacylglycerophosphoinositolmannosides(PIM) Monoacylated diacylglycerophosphoinositolmannosides(Ac1PIM) Diacylated diacylglycerophosphoinositolmannosides(Ac2PIM) ------------------ Menaquinones(MK) Decaprenols(DP) ------------------ Sulfolipids(SL) Diacylated Sulfolipids (Ac2SGL) Diacyltrehaloses(DAT) Polyacyltrehaloses(PAT) ------------------ Mannosyl-beta1-phosphomycoketides(MPM) Ion [M+H]+ [M+K]+ [M+NH4]+ [M+Na]+ [M+H]+,[M+K]+,[M+Na]+ [M+H]+,[M+K]+,[M+Na]+,[M+NH4]+ [M-H]- M(neutral) Sort by Exact Mass Molecular Formula Delta

List of precursor ions and intensities: (tab or space delimited) 496.4773 1.3901e4 520.4013 1627 522.3777 2432 524.4802 6603 675.6826 5799 676.6461 1479 689.6807 3230 701.6923 9697 703.6888 7.3428e4 704.6431 1.7198e4 705.6451 5600 706.6284 2381 717.7772 2282 718.5522 1337 729.7747 5302 730.7498 2651 731.7684 1.2305e4 732.6449 8667 733.7463 2026 734.6209 4952

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)