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
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 |