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In annotation process, KEGG, KNApSAcK and … In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary database search. Peaks with no hit to these databases are then selected to secondary search using EX-HR2 (http://webs2.kazusa.or.jp/mfsearcher/) databases. After the database search processes, each database hits are manually checked to assign a compound name or compound category name (alkaloids, aminocarboxylic acids, carotenoids, coumarins, fatty acid derivatives, flavonoids, glycolipids, iridoids, nucleotides, organic acids, peptides, phenolics, porphyrins, phospholipids, steroids, sugars, terpenoids and others). In case of no compound name or chemical category name can assign, predicted molecular formulas are used for the annotation. MS/MS patterns was used to suggest functional groups attached to the compounds such as -OH, -COOH, -NH2, -C6H12O6. MassBank (http://www.massbank.jp/) and MS-MS Fragment Viewer (http://webs2.kazusa.or.jp/msmsfragmentviewer/) are used for annotation and identification of the compounds. Retension time of 56 authentic chemicals (13-OxoODA, 4-Hydroxycoumarin, 6-Hydroxycoumarin, 7-Hydroxycoumarin, 9-OxoODA, Adenine, Adenosine, Astilbin, Caffeine, Ceramide (C40H75N1O9), Chlorogenic acid, Citrate, Cytidine, Engeletin, Eriodictyol 7-O-glucoside, Eriodictyol, Fustin, GABA, gamma-L-Glutamyl-L-cysteine, Glutathione, Guanosine, Hesperetin, Inosine, Isocitrate, L-Arginine, L-Asparagine, L-Aspartate, L-Cysteine, L-Glutamate, L-Glutamine, L-Histidine, L-Isoleucine, L-Kynurenine, L-Leucine, L-Lysine, L-Methionine, L-Norleucine, L-Phenylalanine, L-Proline, L-Serine, L-Threonine, L-Tryptophan, L-Tyrosine, L-Valine, NAD, Naringenin chalcone, Nicotinamide, Nicotinate, Pantothenate, Phloretin, Prunin, Rutin, S-Adenosyl-L-methionine, Tomatine, UMP, Uridine) are used for annotation and identification of the compounds. ation and identification of the compounds.
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