Table 2.
Standard and experimental (F2, F1) Hz cross-peak entries of 1H–1H TOCSY of the metabolites appeared in the studied real breast cancer tissue. Standard entries (indicated in the table) were deduced from the coupled peaks that appeared in standard 1D NMR spectra from affirmed databases [9], [57], [58], [59], [60]. Experimental (F2, F1) Hz cross-peaks are deduced from the experimental TOCSY measurement of the sample. Only characteristic (F2, F1) Hz cross-peak entries of every metabolite are listed, and they are labeled with P1 to P48 and annotated in Fig. 7.
| 1D SpectraPeak Position | Peak | Standard | Experimental | ||||
|---|---|---|---|---|---|---|---|
| From1D NMR coupling | From2D TOCSY | ||||||
| # | Metabolite | [PPM] | position | F1 [Hz] | F2 [HZ] | F2 [Hz] | F1 [HZ] |
| 1 | Valine | 0.976, 1.029, 3.601 | P1 | 2160.6 | 617.4 | 2159.4 | 615.4 |
| 2 | Isoleucine | 1.249, 1.458, 1.249, 1.969, 3.657, 0.927, 0.998 | P2 | 2194.2 | 1181.4 | 2190.4 | 1182.2 |
| 3 | Leucine | 0.94, 0.953.719, 1.701 | P3 | 2231.4 | 1020.6 | 2238.4 | 1020.2 |
| 4 | Lysine | 1.72, 3.01, 3.751.895 | P4, P5 | 1806.0 | 1032.0 | 1812.3 | 1026.2 |
| 2250.0 | 1032.0 | 2244.4 | 1026.2 | ||||
| 2250.0 | 1137.0 | 2244.4 | 1140.2 | ||||
| 5 | Glutamate | 3.747, 2.078, 2.339 | P6 | 2248.2 | 1403.4 | 2259.2 | 1404.3 |
| 6 | Alanine | 1.46, 3.76 | P7 | 2256.0 | 876.0 | 2262.4 | 882.2 |
| 7 | Glutamine | 3.764, 2.13, 2.447 | P8, P9 | 2258.4 | 1278.0 | 2262.4 | 1278.2 |
| 2258.4 | 1468.2 | 2262.4 | 1464.3 | ||||
| 8 | Aspartate | 3.886, 2.802, 2.651 | P10, P11 | 2332.1 | 1590.9 | 2323.2 | 1602.2 |
| 2332.1 | 1681.6 | 2323.4 | 1685.1 | ||||
| 9 | sn‐glycero‐3-phosphocholine (GPC) | 3.605, 3.672,3.903, 3.871.3.946, 4.312,3.659, 3.212 | P12, P13 | 2587.8 | 2195.8 | 2587.9 | 2210.5 |
| 2342.3 | 2163.5 | 2367.8 | 2117.7 | ||||
| 10 | Serine | 3.833, 3.958 | P14 | 2375.3 | 2300.0 | 2390.2 | 2294.6 |
| 11 | O-phosphoethanolamine | 3.240, 4.014 | P15 | 2408.9 | 1944.4 | 2390.4 | 1941.1 |
| 12 | Ascorbate | 4.857, 4.771, 3.734, 3.440 | P16, P17 | 2240.9 | 2064.4 | 2217.1 | 2090.0 |
| 2405.3 | 2241.5 | 2435.0 | 2204.1 | ||||
| 13 | Myo-Inositole | 3.518, 4.049, 3.611, 3.265 | P18, P19, P20 | 2112.5 | 1959.4 | 2076.8 | 1958.9 |
| 2167.1 | 1959.4 | 2170.2 | 1958.9 | ||||
| 2429.9 | 2112.5 | 2432.1 | 2109.0 | ||||
| 14 | Lactate | 4.104, 1.317 | P21 | 2462.9 | 790.4 | 2468.2 | 787.5 |
| 15 | Proline | 4.119, 3.407, 3.323, 2.002, 2.080, 2.336, 2.022 | P22, P23 | 2471.9 | 1213.2 | 2468.2 | 1217.7 |
| 2471.9 | 1402.2 | 2468.2 | 1389.7 | ||||
| 16 | 3-Hydroxybutyrate | 4.160, 2.414, 2.314, 1.204 | P24, P25, P26 | 2496.0 | 722.4 | 2506.6 | 718.4 |
| 2496.0 | 1388.4 | 2506.6 | 1376.6 | ||||
| 2496.0 | 1448.4 | 2506.6 | 1438.7 | ||||
| 17 | O-Phosphocholine | 4.285, 3.644 | P27 | 2571.6 | 2186.9 | 2550.5 | 2161.1 |
| 18 | Threonine | 4.241, 1.318, 3.573 | P28, P29 | 2545.2 | 791.0 | 2543.6 | 787.7 |
| 2545.2 | 2144.3 | 2543.6 | 2143.4 | ||||
| 19 | Glutathione | 4.557, 2.97, 2.9433.766, 2.548, 2.158 | P30, P31 | 1529.0 | 1295.0 | 1572.0 | 1277.7 |
| 2262.5 | 1295.0 | 2260.7 | 1277.7 | ||||
| 20 | Beta-Glucose | 4.630, 3.230, 3.473, 3.387, 3.450, 3.882, 3.707 | P32, P33, P34 | 2778.6 | 1938.4 | 2788.3 | 1944.4 |
| 2778.6 | 2084.3 | 2788.3 | 2083.8 | ||||
| 2778.6 | 2081.9 | 2788.3 | 2080.3 | ||||
| 21 | Inosine | 8.189, 8.310, 6.066, 4.752, 4.439, 4.278, 3.882 | P35, P36 | 3640.4 | 2567.4 | 3543.4 | 2501.8 |
| 3640.4 | 2664.0 | 2868.5 | 2603.0 | ||||
| 22 | Alfa-Glucose | 5.216, 4.630, 3.519, 3.698, 3.822, 3.826, 3.749 | P37, P38, P39 | 3130.3 | 2112.0 | 3131.9 | 2115.7 |
| 3130.3 | 2224.7 | 3140.2 | 2248.9 | ||||
| 3132.0 | 2568.5 | 3127.7 | 2464.9 | ||||
| 23 | Tyrosine | 7.192, 6.898, 3.200, 3.055, 3.936 | P40, P41 | 23,621 | 1920.4 | 2374.5 | 1920.4 |
| 4316.1 | 4139.7 | 4307.3 | 4124.8 | ||||
| 24 | Phenylalanine | 3.283, 3.113, 3.983, 7.322, 7.420, 7.369 | P42, P43P44 | 4453.0 | 4394.3 | 4443.9 | 4387.0 |
| 4453.0 | 4422.5 | 4443.9 | 4425.9 | ||||
| 2390.3 | 1970.1 | 2384.4 | 1954.8 | ||||
| 25 | Taurine | 3.246, 3.410 | P45 | 2049.9 | 1949.7 | 2078.7 | 1951.2 |
| 26 | Uracil | 5.79, 7.52 | P46 | 4513.0 | 3474.8 | 4513.3 | 3471.7 |
| 27 | Methionine | 3.850, 2.183, 2.122, 2.629 | P47, P48 | 2310.5 | 1308.3 | 2316.6 | 1285.1 |
| 1578.3 | 1308.3 | 1571.4 | 1286.3 | ||||