Comprehensive identification of sphingolipid species by in silico retention time and tandem mass spectral library.
Comprehensive identification of sphingolipid species by in silico retention time and tandem mass spectral library.
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DOI：
10.1186/s13321-017-0205-3
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发表时间：
2017
影响因子：
8.6
通讯作者：
Arita M
中科院分区：
文献类型：
--
作者：
Tsugawa H;Ikeda K;Tanaka W;Senoo Y;Arita M;Arita M
液相色谱-电喷雾串联质谱（LC-ESI-MS/MS）用于全面的代谢组和脂质组分析。化合物鉴别依赖于保留时间（RT）、前体m/z、同位素比和MS/MS光谱与参比化合物的相似性匹配。然而，对于鞘脂，RT和MS/MS参考资料很少。负离子ESI-MS/MS是一种用于鞘脂结构表征的有用方法。我们创建了人类和小鼠中21种鞘脂（109，448个分子）的理论MS/MS光谱，并通过MS-FINDER软件对独特碎片离子进行了亚结构水平的注释。基于化学信息学和量子化学证据，证实了小鼠组织中存在β-羟基脂肪酸神经酰胺。还预测了我们LC条件下鞘脂和甘油脂种类的RT。利用这些信息，MS-DIAL非靶向代谢组分析软件可以识别415种独特的结构，包括来自人类细胞（HEK和HeLa）和小鼠组织（耳朵和肝脏）的282种甘油酯和133种鞘脂。 MS-DIAL和MS-FINDER软件程序可以通过计算机RT和MS/MS库识别42种脂质类（21种鞘脂和21种甘油脂）。在RIKEN PRIMe网站（http：//prime.psc.riken.jp/）的软件部分，可以免费获得该库的Microsoft Excel文件。本文的在线版本（doi：10.1186/s13321-017-0205-3）包含补充材料，可供授权用户使用。
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. 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 β-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). 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/). The online version of this article (doi:10.1186/s13321-017-0205-3) contains supplementary material, which is available to authorized users.