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通过计算机模拟保留时间和串联质谱库对鞘脂种类进行全面鉴定。

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

作者信息

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

机构信息

RIKEN Center for Sustainable Resource Science, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa 230-0045 Japan.

RIKEN Center for Integrative Medical Sciences, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa 230-0045 Japan.

出版信息

J Cheminform. 2017 Mar 15;9:19. doi: 10.1186/s13321-017-0205-3. eCollection 2017.

DOI:10.1186/s13321-017-0205-3
PMID:28316657
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5352698/
Abstract

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 , 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 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).

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/).

摘要

背景

液相色谱与电喷雾电离串联质谱联用（LC-ESI-MS/MS）用于全面的代谢组和脂质组分析。化合物鉴定依赖于保留时间（RT）、前体、同位素比以及与参考化合物的MS/MS谱的相似性匹配。然而，对于鞘脂类，关于保留时间和MS/MS参考的信息很少。

结果

负离子ESI-MS/MS是鞘脂类结构表征的一种有用方法。我们为人类和小鼠中的21种鞘脂类（109,448个分子）创建了理论MS/MS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，在小鼠组织中证实了含有β-羟基脂肪酸的神经酰胺的存在。我们还预测了鞘脂类和甘油脂类在我们的液相色谱条件下的保留时间。利用这些信息，用于非靶向代谢组分析的MS-DIAL软件可以从人类细胞（HEK和HeLa）和小鼠组织（耳朵和肝脏）中鉴定出415种独特结构，包括282种甘油脂类和133种鞘脂类。

结论

MS-DIAL和MS-FINDER软件程序可以利用计算机模拟的保留时间和MS/MS库鉴定42种脂质类别（21种鞘脂类和21种甘油脂类）。该库可在我们的理化学研究所PRIMe网站（http://prime.psc.riken.jp/）的软件部分以Microsoft Excel文件的形式免费获取。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ebdf/5352698/bdde8066288e/13321_2017_205_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ebdf/5352698/3dfad51f13fc/13321_2017_205_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ebdf/5352698/709f90c710f8/13321_2017_205_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ebdf/5352698/8c7a7ca4fdcd/13321_2017_205_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ebdf/5352698/01e5a0d7cb41/13321_2017_205_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ebdf/5352698/bdde8066288e/13321_2017_205_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ebdf/5352698/3dfad51f13fc/13321_2017_205_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ebdf/5352698/709f90c710f8/13321_2017_205_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ebdf/5352698/8c7a7ca4fdcd/13321_2017_205_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ebdf/5352698/01e5a0d7cb41/13321_2017_205_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ebdf/5352698/bdde8066288e/13321_2017_205_Fig5_HTML.jpg

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