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. 2018 Feb 2;13(2):e0192328. doi: 10.1371/journal.pone.0192328

Table 3. Related metabolites and their metabolic pathway.

No. Mass RT Column Formula Metabolite Related pathway S vs
Ra 		S vs
S+KCZb 		R vs
R+KCZc 		S+KCZ vs
R+KCZd
Trend FC Trend FC Trend FC Trend FC
intracellular
1 155.0695 0.74 LC C6H9N3O2 Histidinee Amino acid metabolism —— ↓*** 0.4 ↓*** 0.5 ——
2 117.0426 0.89 LC C4H7NO3 L-Aspartate-4-semi aldehydefg Amino acid metabolism ↑*** 2.0 —— —— ——
3 257.1028 0.96 LC C8H20NO6P Glycerophosphocholineeg Phospholipid metabolism ↑** 2.0 ↑*** 4.3 ↑*** 3.9 ↑*** 1.8
4 149.0510 1.24 LC C5H11NO2S Methionineeg Amino acid metabolism —— ↓*** 0.4 ↓*** 0.2 ——
5 307.0838 1.24 LC C10H17N3O6S Glutathioneeg Glutathione metabolism —— —— ↑*** 2.8 ↑*** 2.2
6 136.0385 1.24 LC C5H4N4O Hypoxanthineeg Purine metabolism —— —— —— ↑*** 2.4
7 192.0270 1.25 LC C6H8O7 Citratee Citrate cycle —— ↓*** 0.1 ↓*** 0.2 ↑*** 2.7
8 146.0215 1.25 LC C5H6O5 2-Oxoglutaratee Citrate cycle ↑** 1.6 ↑*** 3.0 ↑*** 2.0 ——
9 244.0695 1.25 LC C9H12N2O6 Uridinee Pyrimidine metabolism —— —— ↓*** 0.2 ——
10 137.0477 1.66 LC C7H7NO2 N-Methyl nicotinatefg Nicotinate metabolism ↓*** 0.2 —— —— ——
11 219.1107 3.01 LC C9H17NO5 Pantothenic acideg Vitamin metabolism —— ↑*** 3.2 ↑*** 2.0 ——
12 177.0460 4.02 LC C6H11NO3S N-Formylmethioninefg Amino acid metabolism —— ↓*** 0.2 ↓*** 0.2 ——
13 135.0545 4.19 LC C5H5N5 Adeninee Purine metabolism ↑** 1.7 —— —— ↑** 2.1
14 224.0797 4.61 LC C10H12N2O4 3-Hydroxy-kynu reninefg Tryptophan metabolism —— —— ↑*** 5.5 ↑*** 3.7
15 180.0899 4.62 LC C9H12N2O2 5-Hydroxy-kynu renaminefg Tryptophan metabolism —— —— —— ↑*** 2.0
16 397.2593 9.85 LC C18H40NO6P Phytosphingosine-1-Pe Sphingolipid metabolism ↑*** 1.5 —— —— ↑* 1.5
17 493.3168 10.36 LC C24H48NO7P LysoPC(16:1)e Phospholipid metabolism ↑** 1.7 ↑** 2.6 ↑*** 2.1 ——
18 477.2855 10.71 LC C23H44NO7P LysoPE(18:2)f Phospholipid metabolism —— ↑*** 3.6 ↑*** 2.8 ——
19 519.3325 10.78 LC C26H50NO7P LysoPC(18:2)f Phospholipid metabolism —— ↑*** 2.5 ↑*** 2.0 ——
20 495.3325 11.03 LC C24H50NO7P LysoPC(16:0)eg Phospholipid metabolism —— ↑*** 7.8 ↑*** 4.5 ——
21 453.2855 11.20 LC C21H44NO7P LysoPE(16:0)eg Phospholipid metabolism —— ↑*** 10.2 ↑*** 8.3 ——
22 479.3012 11.43 LC C23H46NO7P LysoPE(18:1)f Phospholipid metabolism —— ↑*** 3.5 ↑*** 3.4 ——
23 521.3481 11.49 LC C26H52NO7P LysoPC(18:1)f Phospholipid metabolism —— ↑*** 2.6 ↑*** 1.9 ——
24 481.3168 12.42 LC C23H48NO7P LysoPE(18:0)eg Phospholipid metabolism —— ↑*** 17.1 —— ——
25 523.3638 12.48 LC C26H54NO7P LysoPC(18:0)e Phospholipid metabolism —— ↑*** 4.3 ↑*** 4.1 ——
26 278.2246 13.28 LC C18H30O2 γ-Linoleic acidfg Fatty acid metabolism —— ↑*** 9.6 ↑*** 6.2 ——
27 511.4964 13.50 LC C32H65NO3 Cer(d18:0/14:0)f Sphingolipid metabolism ↑* 1.9 —— —— ——
28 280.2402 13.88 LC C18H32O2 Linoleic acideg Fatty acid metabolism —— ↑*** 4.0 ↑*** 3.5 ——
29 282.2559 14.58 LC C18H34O2 Oleatee Fatty acid metabolism —— ↑*** 4.3 ↑*** 4.3 ——
30 103.0633 7.08 GC C4H9NO2 N,N-Dimethyl glycine Amino acid metabolism ↓* 0.7 ↑*** 4.4 ↑** 5.6 ——
31 90.0317 9.23 GC C3H6O3 Lactate Citrate cycle ↑* 1.4 —— —— ↓** 0.6
32 90.0550 10.63 GC C3H7NO2 Alanine Amino acid metabolism —— ↑* 2.4 ↑*** 3.3 ——
33 131.0946 12.43 GC C6H13NO2 Leucine Amino acid metabolism —— ↑*** 13.2 —— ——
34 117.0790 14.43 GC C5H11NO2 Valine Amino acid metabolism —— ↑*** 6.9 ↑*** 7.2 ——
35 97.9769 16.50 GC H3PO4 Phosphateg Energy metabolism —— ↑** 2.9 —— ——
36 92.0473 16.57 GC C3H8O3 Glycerolg Stress response ↓* 0.7 ↑*** 3.2 ↑*** 4.7 ↑* 1.4
37 115.0633 17.20 GC C5H9NO2 Proline Amino acid metabolism ↓* 0.8 ↑*** 4.6 ↑*** 1.8 ——
38 75.0320 17.51 GC C2H5NO2 Glycine Amino acid metabolism —— ↑** 1.5 ↑*** 1.5 ——
39 90.0317 17.89 GC C3H6O3 Succinateg Citrate cycle —— ↑*** 2.5 ↑*** 3.8 ——
40 105.0426 19.36 GC C3H7NO3 Serine Amino acid metabolism ↑* 1.4 ↑** 3.8 —— ——
41 133.0375 24.43 GC C4H7NO4 Aspartate Amino acid metabolism ↓** 0.7 ↑*** 11.2 ↑*** 13.5 ——
42 103.0633 24.64 GC C4H9NO2 γ-Aminobutryic acidg Citrate cycle —— ↑*** 23.5 ↑*** 47.7 ↑*** 2.1
43 146.0691 27.43 GC C5H10N2O3 Glutamineg Amino acid metabolism ↓*** 0.6 ↑*** 1.9 ↑*** 3.9 ↑* 1.3
44 152.0685 30.29 GC C5H12O5 Arabitol Stress response —— ↑*** 3.5 ↑*** 5.5 ——
45 152.0685 30.29 GC C5H12O5 Ribitolg Pentose phosphate metabolism ↓** 0.6 ↑*** 3.2 ↑*** 5.5 ——
46 172.0137 31.35 GC C3H9O6P Glycerophosphate Phospholipid metabolism —— ↑*** 50.8 ↑*** 68.9 ——
47 188.1161 33.56 GC C8H16N2O3 N-Acetyl-L-lysineg Amino acid metabolism —— ↑*** 8.2 ↑*** 18.1 ↑* 1.5
48 180.0634 39.33 GC C6H12O6 Inositolg Inositol phosphate metabolism —— —— —— ↓* 0.7
extracellular
49 202.2157 0.59 LC C10H26N4 Sperminee Spermine metabolism ↑** 1.4 ↓*** 0.8 —— ↓* 0.7
50 152.0685 0.78 LC C5H12O5 Ribitole Pentose phosphate metabolism ↓** 0.8 —— —— ↓* 0.8
51 180.0634 0.78 LC C6H12O6 Glucosee Energy metabolism —— ↑** 1.1 —— ——
52 120.0436 0.79 LC C5H4N4 Purinee Purine metabolism —— ↓** 1.3 —— ——
53 268.0808 0.85 LC C10H12N4O5 Inosinee Purine metabolism ↑* 1.2 ↑** 1.2 ↑*** 1.1 ——
54 117.0790 0.86 LC C5H11NO2  Valineeg Amino acid metabolism ↓*** 0.6 —— —— ↓*** 0.6
55 175.0481 0.95 LC C6H9NO5 N-Acetyl-aspartic acidf Amino acid metabolism ↓* 0.8 —— —— ——
56 192.0270 1.10 LC C6H8O7 Citratee Citrate cycle ↑** 1.6 ↓** 0.6 ↓*** 0.5 ——
57 134.0579 1.15 LC C5H10O4  2-Deoxy-Ribosef Pentose phosphate metabolism ↑** 1.3 —— —— ↑* 1.8
58 181.0739 1.27 LC C9H11NO3 Tyrosinee Amino acid metabolism —— ↑** 1.2 ↑*** 1.1 ——
59 152.0797 1.34 LC C4H12N2O4 succinatee Citrate cycle ↑*** 1.3 —— —— ↑*** 1.2
60 131.0946 1.40 LC C6H13NO2 Leucineeg Amino acid metabolism —— —— ↓*** 0.9 ↓* 0.8
61 165.0790 2.44 LC C9H11NO2 Phenylalaninee Amino acid metabolism —— —— ↑* 1.2 ——
62 204.0899 4.29 LC C11H12N2O2 Tryptophane Tryptophan metabolism —— —— ↑** 1.2 ——
63 317.2930 8.69 LC C18H39NO3 Phytosphingosinee Sphingolipid metabolism —— ↑* 1.9 —— ——
64 271.2511 8.91 LC C16H33NO2 Sphingosinef Sphingolipid metabolism ↑* 1.6 ↑* 2.5 —— ——
65 301.2981 9.66 LC C18H39NO2 Sphinganinee Sphingolipid metabolism —— ↑** 2.7 —— ——

Abbreviations: RT, retention time; LysoPC, lysophosphatidylcholine; LysoPE, lysophosphatidylethanolamine; Cer, ceramide

a The trend and fold change (FC) of relative amounts of the R group compared to the S group;(↑): up-regulated. (↓): down-regulated. (* p<0.05; ** p <0.01; ***p< 0.001).

b The trend and fold change of relative amounts of the S+KCZ group compared to the S group

c The trend and fold change of relative amounts of the R+KCZ group compared to the R group

d The trend and fold change of relative amounts of the R+KCZ group compared to the S+KCZ group.

e Metabolites validated with standard sample

f Metabolites putatively annotated by library searching

g Metabolites of the interaction.