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. 2015 Nov 17;3:e1401. doi: 10.7717/peerj.1401

Table 7. Putative identifications for important variables for the classification of Arabidopsis, based on untargeted metabolomics profiles.

m/z Variable importance Ionization mode Name Function/pathway Mass error [mDa]
463.105 2.65 [M+H]+ 7-Methylthioheptyl glucosinolate Glucosinolate biosynthesis 4.6
249.149 2.45 [M+H]+ Abscisic acid aldehyde Abscisic acid biosynthesis 0.1
249.149 2.45 [M+Na]+ Methyl Dihydrojasmonate Aroma compound 2.5
227.070 2.45 [M+Na]+ Tryptophan Amino acid −9.3
202.090 2.00 [M+Na]+ L-Phenylalanine Amino acid 5.8
647.159 2.00 [M+Na]+ Isorhamnetin-3-O-rutinoside Flavonoid glycoside 0.8
245.099 2.00 [M+H]+ Biotin Vitamin 4.0
631.162 2.00 [M+Na]+ Diosmin Flavonoid glycoside −1.3
387.025 2.00 [M+Na]+ Xanthosine 5’-phosphate Purine metabolism −6.0
329.068 2.00 [M+Na]+ Leucocyanidin Flavonoid 4.8
221.031 2.00 [M+H]+ Imidazole acetol phosphate Amino acid biosynthesis −0.9
633.141 1.73 [M+Na]+ Rutin Flavonoid glycoside −2.0
223.169 1.73 [M+Na]+ Lauric acid Fatty acid 2.4
595.160 1.73 [M+H]+ Flavonoide glycoside (isobars) Flavonoid glycoside −5.4
579.163 1.73 [M+H]+ Flavonoide glycoside (isobars) Flavonoid glycoside −7.7
263.090 1.73 [M+H]+ 2-(6’-Methylthio)hexylmalic acid Glucosinolate biosynthesis −6.2
271.132 1.73 [M+Na]+ Abscisic acid aldehyde Abscisic acid biosynthesis 1.3
195.065 1.73 [M+H]+ Ferulic acid Cell wall formation −0.4
251.021 1.73 [M+Na]+ Mevalonate 5-phosphate Terpene biosynthesis −7.9
403.064 1.73 [M+Na]+ O-Acetylserine Amino acid biosynthesis −6.1
331.158 1.73 [M+H]+ Gibberellin A5 Plant hormone 4.0
457.044 1.73 [M+Na]+ 5-Methylthiopentylglucosinolate Glucosinolate biosynthesis −7.1
317.175 1.73 [M+H]+ Gibberellin A9 Plant hormone 0.1
333.209 1.73 [M+H]+ Gibberellin A12 Plant hormone 2.6
333.209 1.73 [M+Na]+ 6,9-Octadecadienedioic acid Fatty acid 5.0
479.099 1.73 [M+H]+ Hyryl Coenzyme (Riboflavin, FMN, FAD) 5.1
479.099 1.73 [M+Na]+ Flavin mononucleotide (FMN) Coenzyme 5.1
625.174 1.41 [M+H]+ Narcisin Flavonoid glycoside −1.8
245.042 1.41 [M+H]+ 1,3,7-Trihydroxyxanthone Xanthones −2.7
611.157 1.41 [M+H]+ Rutin Flavonoid glycoside −3.9
601.147 1.41 [M+Na]+ Flavonoide glycoside (isobars) Flavonoid glycoside −5.5
369.123 1.41 [M+Na]+ Gibberellin (isobars) Plant hormone −8.2
349.058 1.41 [M+H]+ Inosinic acid Ribonucleotid biosynthesis 3.6
328.941 1.41 [M+Na]+ D-Ribulose 1,5-bisphosphate Phothosynthesis −4.9
365.128 1.41 [M+Na]+ Abietin Terpene 7.5
369.124 1.41 [M+Na]+ Gibberellin (isobars) Plant hormone −7.3
311.187 1.41 [M+H]+ Botrydial Terpene 1.3
385.014 1.41 [M+Na]+ Xanthosine 5’-monophosphate Purine metabolism −2.3
433.118 1.41 [M+H]+ Apigenin glucoside Flavonoid glycoside 4.7
349.057 1.41 [M+H]+ Inosinic acid Ribonucleotid biosynthesis 2.5
221.042 1.41 [M+H]+ Imidazole acetol phosphate Amino acid biosynthesis 9.6
221.042 1.41 [M+H]+ 2-(3’-Methylthio)propylmalic acid Glucosinolate biosynthesis −7.0
221.042 1.41 [M+Na]+ Syringic Acid Aminobenzoate degradation −0.2
625.170 1.41 [M+H]+ Narcisin Flavonoid glycoside −6.1
349.200 1.41 [M+H]+ Gibberellin (isobars) Plant hormone −0.8
363.039 1.41 [M+H]+ Xanthosine 5’-monophosphate Purine metabolism 4.4
211.057 1.41 [M+H]+ 5-Hydroxyferulic acid Phenylpropanoid biosynthesis −3.0