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10.1186/s13321-017-0205-3 http://scihub22266oqcxt.onion/10.1186/s13321-017-0205-3 C5352698!5352698!28316657     free     free     free Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Cheminform 2017 ; 9 (ä): ä Nephropedia Template TP {{tp|p=28316657|t=2017. Comprehensive identification of sphingolipid species by in silico retention time and tandem mass spectral library |pdf=|usr=}}{{28316657}} gab.com Text Comprehensive identification of sphingolipid species by in silico retention time and tandem mass spectral library JO: J Cheminform http://www.kidney.de/pget.php?&tw=1&pmid=28316657 #FOAvip Background: Liquid chromatography coupled with electrospray ionization tandem mass spectrometry (LC?ESI?MS/MS) is used for comprehensive metabolome and lipidome analyses. Compound identification relies on similarity matching of the retention time (RT), precursor m/z, isotopic ratio, and MS/MS spectrum with reference compounds. For sphingolipids, however, little information on the RT and MS/MS references is available. Results: Negative-ion ESI?MS/MS is a useful method for the structural characterization of sphingolipids. We created theoretical MS/MS spectra for 21 sphingolipid classes in human and mouse (109,448 molecules), with substructure-level annotation of unique fragment ions by MS-FINDER software. The existence of ceramides with ?-hydroxy fatty acids was confirmed in mouse tissues based on cheminformatic- and quantum chemical evidences. The RT of sphingo- and glycerolipid species was also predicted for our LC condition. With this information, MS-DIAL software for untargeted metabolome profiling could identify 415 unique structures including 282 glycerolipids and 133 sphingolipids from human cells (HEK and HeLa) and mouse tissues (ear and liver). Conclusions: MS-DIAL and MS-FINDER software programs can identify 42 lipid classes (21 sphingo- and 21 glycerolipids) with the in silico RT and MS/MS library. The library is freely available as Microsoft Excel files at the software section of our RIKEN PRIMe website (http://prime.psc.riken.jp/). Electronic supplementary material: The online version of this article (doi:10.1186/s13321-017-0205-3) contains supplementary material, which is available to authorized users. Twit Text FOAVip Comprehensive identification of sphingolipid species by in silico retention time and tandem mass spectral library ????J Cheminform http://www.kidney.de/pget.php?&tw=1&pmid=28316657 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=28316657 #FOAvip English Wikipedia <ref>{{Cite pmid|28316657}}</ref> Comprehensive identification of sphingolipid species by in silico retention time and tandem mass spectral library #MMPMID28316657 Tsugawa H; Ikeda K; Tanaka W; Senoo Y; Arita M; Arita M J Cheminform 2017[]; 9 (ä): ä PMID28316657show ga Background: Liquid chromatography coupled with electrospray ionization tandem mass spectrometry (LC?ESI?MS/MS) is used for comprehensive metabolome and lipidome analyses. Compound identification relies on similarity matching of the retention time (RT), precursor m/z, isotopic ratio, and MS/MS spectrum with reference compounds. For sphingolipids, however, little information on the RT and MS/MS references is available. Results: Negative-ion ESI?MS/MS is a useful method for the structural characterization of sphingolipids. We created theoretical MS/MS spectra for 21 sphingolipid classes in human and mouse (109,448 molecules), with substructure-level annotation of unique fragment ions by MS-FINDER software. The existence of ceramides with ?-hydroxy fatty acids was confirmed in mouse tissues based on cheminformatic- and quantum chemical evidences. The RT of sphingo- and glycerolipid species was also predicted for our LC condition. With this information, MS-DIAL software for untargeted metabolome profiling could identify 415 unique structures including 282 glycerolipids and 133 sphingolipids from human cells (HEK and HeLa) and mouse tissues (ear and liver). Conclusions: MS-DIAL and MS-FINDER software programs can identify 42 lipid classes (21 sphingo- and 21 glycerolipids) with the in silico RT and MS/MS library. The library is freely available as Microsoft Excel files at the software section of our RIKEN PRIMe website (http://prime.psc.riken.jp/). Electronic supplementary material: The online version of this article (doi:10.1186/s13321-017-0205-3) contains supplementary material, which is available to authorized users. äComprehensive identification of sphingolipid species by in silico rete(epmc).pdf DeepDyve Pubget Overpricing