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2017 ; 9
(ä): 19
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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): 19
PMID28316657
show 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/).
free
free
free
