Comprehensive identification of sphingolipid species by in silico retention time and tandem mass spectral library

Tsugawa, Hiroshi; Ikeda, Kazutaka; Tanaka, Wataru; Senoo, Yuya; Arita, Makoto; Arita, Masanori

doi:10.1186/s13321-017-0205-3

Journal of Cheminformatics

Table 2 Summary of sphingolipid classes and MS/MS spectra developed in this study.

From: Comprehensive identification of sphingolipid species by in silico retention time and tandem mass spectral library

Name	Abbreviation	Structure count	Spectra count	Adduct type
Sphingomyelin	SM	3384	6768	Formate, acetate
Ceramide non-hydroxyfatty acid-sphingosine	Cer [NS]	3360	10,080	Proton, formate, acetate
Glucosylceramide non-hydroxyfatty acid-sphingosine	HexCer [NS]	3360	10,080	Proton, formate, acetate
Ceramide non-hydroxyfatty acid-dihydrosphingosine	Cer [NDS]	1120	3360	Proton, formate, acetate
Glucosylceramide non-hydroxyfatty acid-dihydrosphingosine	HexCer [NDS]	1120	3360	Proton, formate, acetate
Ceramide α-hydroxy fatty acid-sphingosine	Cer [AS]	3360	10,080	Proton, formate, acetate
Glucosylceramide α-hydroxy fatty acid-sphingosine	HexCer [AS]	3360	10,080	Proton, formate, acetate
Ceramide α-hydroxy fatty acid-dihydrosphingosine	Cer [ADS]	1120	3360	Proton, formate, acetate
Glucosylceramide α-hydroxy fatty acid-dihydrosphingosine	HexCer [ADS]	1120	3360	Proton, formate, acetate
Ceramide β-hydroxy fatty acid-Sphingosine	Cer [BS]	3360	10,080	Proton, formate, acetate
Glucosylceramide β-hydroxy fatty acid-sphingosine	HexCer [BS]	3360	10,080	Proton, formate, acetate
Ceramide β-hydroxy fatty acid-dihydrosphingosine	Cer [BDS]	1120	3360	Proton, formate, acetate
Glucosylceramide β-hydroxy fatty acid-dihydrosphingosine	HexCer [BDS]	1120	3360	Proton, formate, acetate
Ceramide esterified ω-hydroxy fatty acid-sphingosine	Cer [EOS]	25,536	76,608	Proton, formate, acetate
Glucosylceramide esterified ω-hydroxy fatty acid-sphingosine	HexCer [EOS]	25,536	76,608	Proton, formate, acetate
Ceramide esterified ω-hydroxy fatty acid-dihydrosphingosine	Cer [EODS]	8512	25,536	Proton, formate, acetate
Glucosylceramide esterified ω-hydroxy fatty acid-dihydrosphingosine	HexCer [EODS]	8512	25,536	Proton, formate, acetate
Ceramide a-hydroxy fatty acid-phytospingosine	Cer [AP]	2772	8316	Proton, formate, acetate
Glucosylceramide a-hydroxy fatty acid-phytospingosine	HexCer [AP]	2772	8316	Proton, formate, acetate
Ceramide non-hydroxyfatty acid-phytospingosine	Cer [NP]	2772	8316	Proton, formate, acetate
Glucosylceramide non-hydroxyfatty acid-phytospingosine	HexCer [NP]	2772	8316	Proton, formate, acetate

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