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Table 1 The detailed list of significantly differential metabolites identified in EECR treatment groups in both MDA-MB-231 cell line and MDA-MB-468 cell line

From: Cell metabolomics to study the function mechanism of Cyperus rotundus L. on triple-negative breast cancer cells

ID Compound Name KEGG ID M/Z Real time Adducts ESI mode Changes in MDA- MB-231 cells line Changes in MDA- MB-468 cells line RSD Relatd pathway
1 L-Methionine S-oxide C02989 165.0411 10.61 M(C13)-H[−] neg ↑* 21.85% Cysteine and methionine metabolism
2 Hexadecanoic acid C00249 255.2333 12.09 M-H[−] neg ↑* 10.12% Fatty acid biosynthesis
3 Scopoletin C01752 232.0595 2.10 M + ACN-H[−] neg ↑** 6.35% Phenylpropanoid biosynthesis
4 3,4-Dihydroxyphenyllactic acid C01207 163.0392 8.39 M-H4O2 + H[1+] pos ↑** 17.43% /
5 O-Butanoylcarnitine C02862 232.1547 3.47 M + H[1+] pos ↑** 11.86% /
6 4-Nitrophenol C00870 138.0198 6.32 M-H[−] neg ↑** 10.59% Aminobenzoate degradation
7 Vaniline C00755 151.0402 6.34 M-H[−] neg ↑** 3.45% Aminobenzoate degradation
8 L-Phenylalanine C00079 164.0719 2.08 M-H[−] neg ↑** 1.95% Central carbon metabolism in cancer/ Phenylalanine metabolism
9 Octadecanoic acid C01530 283.2645 13.31 M-H[−] neg ↑** 7.83% Fatty acid biosynthesis
10 3-Dehydrosphinganine C02934 282.2793 11.58 M-H2O + H[1+] pos ↑** 7.74% Sphingolipid metabolism
11 2-Ethylhexyl phthalate C03343 279.1593 13.43 M + H[1+],M-H[−] pos/neg ↑** 11.19% /
12 L-Homocarnosine C00884 195.1229 3.23 M-HCOOH+H[1+] pos ↑** 13.60% Arginine and proline metabolism
13 Melatonin C01598 269.0860 9.24 M + Cl37[−] neg ↑** 7.70% Tryptophan metabolism
14 beta-D-Galactose C00962 219.0267 0.78 M + K[1+] pos ↓** 2.15% /
15 beta-L-Aspartylhydroxamate C03124 226.9662 1.60 M + Br[−] neg ↓** 19.55% /
16 Adenine C00147 136.0620 1.24 M + H[1+] pos ↑** 8.19% Purine metabolism
17 Citric acid C00158 191.0199 0.73 M-H[−],M + Na[+] neg/pos ↑** 7.30% Central carbon metabolism in cancer
18 L-Tyrosine C00082 182.0813 1.03 M + H[1+] pos ↑** 10.23% Central carbon metabolism in cancer/Tyrosine metabolism
19 2-Phenylacetamide C02505 136.0757 0.85 M + H[1+] pos ↑** 8.61% Phenylalanine metabolism
20 Riboflavin-5-phosphate C00061 455.0977 4.15 M-H[−] neg ↑** 3.88% Riboflavin metabolism
21 Flavin adenine dinucleotide C00016 784.1504 3.81 M-H[−] neg ↑** 6.87% Riboflavin metabolism
22 4-Hydroxybenzoate C00156 137.0246 3.90 M-H[−] neg ↓* 4.74% Benzoate degradation
23 Methyl oleate C03425 295.2647 12.80 M-H[−] neg ↓** 16.74% /
24 UDP-N-acetylglucosamine C00043 606.0748 0.71 M-H[−] neg ↓** 4.06% Amino sugar and nucleotide sugar metabolism
25 S-Adenosylmethioninamine C01137 355.1531 12.07 M[1+] pos ↓** 11.94% Cysteine and methionine metabolism/Arginine and proline metabolism
26 Adenosine C00212 266.0900 2.90 M-H[−],M + Cl[−],M + H[1+] neg/pos ↓** 8.66% Purine metabolism
27 (R)-5-Phosphomevalonate C01107 212.0202 8.39 M-NH3 + H[1+] pos ↑* ↑** 3.13% /
28 Hippurate C01586 178.0512 3.42 M-H[−] neg ↑** ↑* 12.38% Phenylalanine metabolism
29 Glutathione C00051 308.0911 1.24 M + H[1+] pos ↑** ↑** 1.33% Cysteine and methionine metabolism
30 Riboflavin C00255 377.1459 4.19 M + H[1+] pos ↑** ↑** 3.20% Riboflavin metabolism
31 Androstanedione C00674 307.2271 11.33 M + H2O + H[1+] pos ↑** ↑** 5.41% Steroid hormone biosynthesis
32 N-Acetyl-L-tyrosine ethyl ester C01657 208.1336 9.03 M-CO2 + H[1+] pos ↑** ↑** 6.26% /
33 Geranylgeranyl diphosphate C00353 383.2098 10.90 M-HCOONa+H[1+] pos ↑** ↑** 2.17% /
34 1-Palmitoylglycerophosphocholine C04102 496.3401 10.36 M[1+] pos ↑** ↑** 5.38% /
35 L-Leucine C00123 132.1019 0.89 M + H[1+] pos ↑** ↑** 5.00% Central carbon metabolism in cancer
36 L-alpha-Aminoadipate C00956 116.0706 0.82 M-HCOOH+H[1+] pos ↑** ↑** 1.56% Lysine degradation
37 1-Methylnicotinamide C02918 137.0710 0.79 M[1+] pos ↑** ↑** 1.48% Nicotinate and nicotinamide metabolism
38 (R)-4′-Phosphopantothenoyl-L-cysteine C04352 335.1067 7.89 M-HCOONa+H[1+],M-HCOOH+H[1+] pos ↑** ↑** 4.32% Pantothenate and CoA biosynthesis
39 Inosine C00294 249.0632 3.00 M-H2O-H[−] neg ↑** ↑** 5.46% Purine metabolism
40 Cytosine C00380 146.9832 0.82 M + K-2H[−] neg ↑** ↑** 3.88% Pyrimidine metabolism
41 Indole-3-acetate C00954 176.0710 7.89 M + H[1+] pos ↑** ↑** 3.36% Tryptophan metabolism
42 Pantothenate C00864 202.1077 3.22 M-H2O + H[1+],M + H[1+] pos ↑** ↓** 20.56% Pantothenate and CoA biosynthesis
43 L-Carnitine C00318 162.1125 0.80 M-H[−] pos ↓** ↓** 2.31% /
44 Choline phosphate C00588 184.0734 0.79 M+ pos ↓** ↓** 4.06% /
45 beta-D-Fructose C02336 203.0527 0.80 M + Na[1+] pos ↓** ↓** 3.18% Amino sugar and nucleotide sugar metabolism
46 N-Acetylneuraminate C00270 292.1031 3.52 M-H2O + H[1+] pos ↓** ↓** 2.94% Amino sugar and nucleotide sugar metabolism
47 D-Glucose C00031 215.0330 0.80 M + Cl[−] neg ↓** ↓** 4.13% Central carbon metabolism in cancer
48 L-Glutamate C00025 146.0460 0.74 M-H[−] neg ↓** ↓** 2.67% Central carbon metabolism in cancer
49 N-Succinyl-L,L-2,6-diaminopimelate C04421 274.0926 3.52 M-NH3 + H[1+] pos ↓** ↓** 3.37% Lysine biosynthesis
  1. ↑ means that the level of the corresponding metabolite is higher in EECR treatment group compared to the control group; ↓ means that the level of the metabolite is lower in EECR treatment group compared to the control group. - indicates that no distinct change between the EECR treatment groups and the control group is found. / represents that the pathway what the metabolite participates in is unclear. *p < 0.05; **p < 0.01
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