In total, 363 different metabolites were detected. The metabolomics dataset contains 18 amino acids, nine reducing mono-, di- and oligosaccharides (abbreviated as Hn for n-hexose, dH for desoxyhexose, UA for uronic acid, HNAc for N-acetylglucosamine, P for Pentose, NANA for N-acetylneuraminic-acid), seven biogenic amines, five prostaglandins, arachidonic acid (AA), docosahexaenoic acid (DHA), free carnitine (C0), 28 acylcarnitines (Cx:y), hydroxylacylcarnitines (C(OH)x:y), and dicarboxylacylcarnitines (Cx:y-DC), 85 ceramides (Cer), glucosylceramides (GlcCer), different sphingomyelins (SMx:y) and sphingomyelin-derivatives, such as N-hydroxyldicarboacyloylsphingosyl-phosphocholine (SM(OH,COOH)x:y) and N-hydroxylacyloylsphingosyl-phosphocholine (SM(OH)x:y). In addition, 208 phospholipids were detected, including different glycero-phosphatidic acids (PA), glycero-phosphatidylcholines (PC), glycero-phosphatidylethanolamines (PE), phosphatidylglycerols (PG), glycero-phosphatidylinositols (PI), glycero-phosphatidylinositol-bisphosphates (PIP2), and glycero-phosphatidylserines (PS). Glycerophospholipids are further differentiated with respect to the presence of ester (a) and ether (e) bonds in the glycerol moiety, where two letters (aa = diacyl, ae = acyl-alkyl, ee = dialkyl) denote that two glycerol positions are bound to a fatty acid residue, while a single letter (a = acyl or e = alkyl) indicates the presence of a single fatty acid residue. Lipid side chain composition is abbreviated as Cx:y, where x denotes the number of carbons in the side chain and y the number of double bonds. E.g. “PC ae C33:1” denotes a plasmalogen/plasmenogen phosphatidylcholine with 33 carbons in the two fatty acid side chains and a single double bond in one of them. The precise position of the double bonds and the distribution of the carbon atoms in different fatty acid side chains cannot be determined with this technology. In some cases, the mapping of metabolite names to individual masses can be ambiguous. For example, stereo-chemical differences are not always discernible, neither are isobaric fragments. In such cases, possible alternative assignments are indicated.
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