MFQL library
Contents
MFQL used in [1] for lipid identification in E.coli
E. coli total lipid extract was purchased from Avanti Polar Lipids (Alabaster, AL, USA) and analyzed on the LTQ Orbitrap XL instrument in negative ion mode. A solution of the total lipid concentration of 2.5 μg/ml in 7.5 mM ammonium acetate in choloroform/methanol/2-propanol (1/2/4, v/v/v) was infused into the mass spectrometer by TriVersa robotic ion source using a chip with the diameter of spraying nozzles of 4.1 μm. To produce the spectra dataset, the extract was analyzed in several independent experiments: experiment I, eight acquisitions under the unit mass resolution (R) settings using ion trap (IT) to acquire both MS and MS/MS spectra; experiment II, six acquisitions with R = 7,500 for MS spectra (Orbitrap) and unit resolution for MS/MS spectra (IT); experiment III, four acquisitions with R = 30,000 for MS spectra (Orbitrap) and unit resolution for MS/MS spectra (IT); experiment IV, four acquisitions with R = 100,000 for MS spectra (Orbitrap) and unit resolution for MS/MS spectra (IT); experiment V, seven acquisitions with R = 100,000 for MS spectra (Orbitrap) and R = 15,000 for MS/MS spectra (Orbitrap).
The below listed MFQL files can be applied for all mass spectrometric settings. The mass spectrometric settings are saved in the *ini file utilized for the import of a dataset.
- Phosphatidylethanolamine in negative mode: File:PE negative FAS.mfql
- Lyso-Phosphatidylethanolamine in negative mode: File:LPE negative FAS.mfql
- Phosphatidylglycerol in negative mode: File:PG negative FAS.mfql
- Phosphatidylinositol in negative mode: File:PI negative FAS.mfql
- Phosphatidylserine in negative mode: File:PS negative FAS.mfql
- Phosphatic acid in negative mode: File:PA negative FAS.mfql
MFQL used in [1] for lipid identification in bovine heart
Total lipid extract of bovine heart (Avanti Polar Lipids) was analyzed in six technical replicates on a LTQ-Orbitrap XL mass spectrometer using a target resolution of 100,000 for MS spectra (Orbitrap) and unit resolution for MS/MS (IT) in negative ion mode. Six replicates were acquired, each consisting of 31 MS and 310 MS/MS spectra.
- Phosphatidylethanolamine in negative mode: File:Neg bovine heart PE.mfql
- Lyso-Phosphatidylethanolamine in negative mode: File:Neg bovine heart LPE.mfql
- Phosphatidylethanolamine ether in negative mode: File:Neg bovine heart PEO.mfql
- Phosphatidylcholine in negative mode: File:Neg bovine heart PC.mfql
- Lyso-Phosphatidylcholine in negative mode: File:Neg bovine heart LPC.mfql
- Phosphatidylcholine ether in negative mode: File:Neg bovine heart PCO.mfql
- Phosphatic acid in negative mode: File:Neg bovine heart PA.mfql
- Lyso-Phosphatic acid in negative mode: File:Neg bovine heart LPA.mfql
- Phosphatidylglycerol in negative mode: File:Neg bovine heart PG.mfql
- Lyso-Phosphatidylglycerol in negative mode: File:Neg bovine heart LPG.mfql
- Phosphatidylinositol in negative mode: File:Neg bovine heart PI.mfql
- Lyso-Phosphatidylinositol in negative mode: File:Neg bovine heart LPI.mfql
- Sphingomylien in negative mode: File:Neg bovine heart LPI.mfql
- Ceramide in negative mode: File:Neg bovine heart DAG.mfql
- Diacylglycerol in negative mode: File:Neg bovine heart DAG.mfql
- Triacylglycerol in negative mode: File:Neg bovine heart TAG.mfql
- Cardiolipin in negative mode: File:Neg bovine heart CL.mfql
MFQL used in [2] for identification of Maradolipids in Dauer Larva in Caenorhabditis elegans
- Maradolipids in negative ion mode: File:Maradolipid.mfql
MFQL used in [3] for identification of Lipids in human blood plasma
In this zip file: File:Mfql screens MS-only positive.zip the following queries can be found which were used in [3]:
- Ceramide
- Cholesterylester
- Diacylglycerols
- Glucosylceramide
- GPL-diether
- Lysophosphatidylcholine (LPC)
- Lysophosphatidylethanolamine (LPE)
- Phosphatidylcholine (PC)
- Phosphatidylcholine ether (PC-O)
- Phosphatidylethanolamine (PE)
- Phosphatidylethanolamine ether (PE-O)
- Phosphatidylinositol (PI)
- Phosphatidylserine (PS)
- Sphingomyline (SM)
- Triacylglycerols (TAG)
References
[1] Herzog, R., Schwudke, D., Schuhmann, K., Sampaio, J.L., Bornstein, S.R., Schroeder, M., and Shevchenko, A. 2011. A novel informatics concept for high-throughput shotgun lipidomics based on the molecular fragmentation query language. Genome Biol 12(1): R8.
[2]Penkov S, Mende F, Zagoriy V, Erkut C, Martin R, Pässler U, Schuhmann K, Schwudke D, Gruner M, Mäntler J, Reichert-Müller T, Shevchenko A, Knölker HJ, Kurzchalia TV. 2010. Maradolipids: diacyltrehalose glycolipids specific to dauer larva in Caenorhabditis elegans. Angew Chem Int Ed Engl. 49(49):9430-5.
[3] Graessler J, Schwudke D, Schwarz PE, Herzog R, Shevchenko A, Bornstein SR: Top-down lipidomics reveals ether lipid deficiency in blood plasma of hypertensive patients. PLoS One 2009, 4:e6261.