Table 1.
List of the significantly different metabolites selected using the PLS-DA model based on the GC-TOF-MS dataset for 4 different leukemia cells and normal HSC.
| No. | Ret (min) a | VIP1 | VIP2 | Tentative Identifications b | Unique Mass (m/z) | MS Fragment Pattern (m/z) | REF c |
|---|---|---|---|---|---|---|---|
| Organic acids | |||||||
| 1 | 5.13 | 0.78 | 0.51 | Lactic acid | 117 | 73, 147, 117, 75, 66, 59, 148, 191 | STD/MS |
| 2 | 5.96 | 1.34 | 1.04 | Pyruvic acid | 220 | 73, 147, 100, 133, 59, 72, 86, 220 | STD/MS |
| 3 | 7.61 | 1.80 | 1.27 | Succinic acid | 247 | 73, 147, 75, 247, 59, 77, 69, 50 | STD/MS |
| 4 | 9.19 | 0.35 | 1.67 | Malic acid | 233 | 73, 147, 55, 75, 52, 133, 156, 233 | STD/MS |
| 5 | 11.76 | 0.78 | 1.71 | Citric acid | 273 | 73, 147, 75, 273, 74, 50, 149, 133 | STD/MS |
| Amino acids | |||||||
| 6 | 7.59 | 1.29 | 1.11 | Glycine | 174 | 73, 174, 147, 341, 86, 59, 77, 100 | STD/MS |
| 7 | 8.08 | 1.61 | 1.15 | Serine | 204 | 73, 100, 204, 119, 188, 218, 193 | STD/MS |
| 8 | 8.33 | 0.80 | 1.37 | Threonine | 219 | 73, 58, 174, 57, 147, 75, 86, 219 | STD/MS |
| 9 | 8.66 | 1.01 | 1.55 | β-Alanine | 248 | 73, 174, 147, 248, 86, 59, 100, 133 | STD/MS |
| 10 | 9.45 | 1.09 | 1.08 | Aspartic acid | 232 | 73, 156, 232, 147, 100, 75, 79, 52 | STD/MS |
| 11 | 9.51 | 1.17 | 1.49 | 5-oxo-proline | 156 | 156, 73, 147, 75, 59, 230, 258 | STD/MS |
| 12 | 11.73 | 1.57 | 1.11 | Ornithine | 142 | 73, 142, 174, 147, 59, 74, 86, 100 | STD/MS |
| 13 | 12.42 | 1.16 | 1.30 | Lysine | 156 | 73, 75, 147, 59, 174, 156, 103 | STD/MS |
| Sugars and sugar alcohols | |||||||
| 14 | 12.18 | 0.79 | 1.56 | Fructose | 217 | 73, 103, 217, 147, 74, 307, 133, 117 | STD/MS |
| 15 | 12.37 | 1.56 | 1.26 | Glucose | 160 | 73, 147, 205, 160, 103, 319, 74, 129 | STD/MS |
| 16 | 12.63 | 1.86 | 1.23 | Saccharide 1 | 319 | 73, 147, 103, 217, 205, 319, 117, 129 | MS |
| 17 | 13.20 | 1.09 | 1.49 | Saccharide 2 | 204 | 73, 204, 147, 75, 117, 217, 205, 129 | MS |
| 18 | 13.62 | 0.89 | 1.67 | myo-Inositol | 217 | 73, 147, 217, 191, 305, 129, 133 | STD/MS |
| Fatty acids and lipids | |||||||
| 19 | 11.51 | 1.56 | 1.12 | Phosphorylethanolamine | 299 | 73, 100, 59, 299, 172, 147, 74, 114 | MS |
| 20 | 11.84 | 1.69 | 1.13 | Myristic acid | 285 | 73, 75, 117, 129, 132, 55, 145, 131 | STD/MS |
| 21 | 13.14 | 1.80 | 1.21 | Palmitic acid | 313 | 73, 75, 117, 132, 129, 55, 145, 131 | STD/MS |
| 22 | 14.16 | 1.47 | 0.98 | Linoleic acid | 337 | 75, 73, 67, 55, 81, 79, 129, 117, 337 | STD/MS |
| 23 | 14.19 | 1.70 | 1.36 | Oleic acid | 339 | 75, 73, 55, 117, 129, 67, 145, 339 | STD/MS |
| 24 | 14.33 | 1.84 | 1.27 | Stearic acid | 341 | 73, 75, 117, 132, 129, 131, 145, 341 | STD/MS |
| 25 | 16.21 | 1.47 | 1.55 | α-Palmitin | 371 | 73, 57, 55, 147, 75, 69, 129, 371 | MS |
| 26 | 19.74 | 1.35 | 1.26 | Cholesterol | 129 | 129, 73, 75, 55, 57, 81, 95, 105 | STD/MS |
| Electron Transport Chains | |||||||
| 27 | 5.65 | 1.15 | 0.91 | Hydroxylamine | 146 | 73, 133, 146, 59, 119, 86, 147, 130 | STD/MS |
| 28 | 7.31 | 1.65 | 1.11 | Phosphoric acid | 299 | 73, 299, 133, 211, 300, 207, 193 | STD/MS |
| 29 | 7.56 | 0.90 | 0.65 | Cortisol | 256 | 73, 107, 77, 55, 256, 69, 84, 140 | STD/MS |
| Etc. | |||||||
| 30 | 6.35 | 1.03 | 1.50 | N.I. 1 | 184 | 73, 58, 69, 228, 110, 77, 134, 184 | ‒ |
| 31 | 6.66 | 1.07 | 0.77 | N.I. 2 | 228 | 73, 69, 58, 228, 110, 77, 134, 184 | ‒ |
| 32 | 7.87 | 0.89 | 0.71 | N.I. 3 | 184 | 73, 184, 134, 59, 77, 86, 100, 69 | ‒ |
| 33 | 9.14 | 1.33 | 1.58 | N.I. 4 | 281 | 73, 147, 281, 327, 74, 282, 59, 415 | ‒ |
| 34 | 10.48 | 1.32 | 1.61 | N.I. 5 | 355 | 73, 355, 147, 221, 281, 74, 356 | ‒ |
| 35 | 11.63 | 1.49 | 1.69 | N.I. 6 | 429 | 73, 147, 221, 429, 74, 355, 207 | ‒ |
| 36 | 12.66 | 1.44 | 1.67 | N.I. 7 | 281 | 73, 147, 281, 221, 74, 207, 282, 341 | ‒ |
| 37 | 13.43 | 1.15 | 0.82 | N.I. 8 | 136 | 55, 69, 122, 56, 54, 67, 83, 136 | ‒ |
| 38 | 14.45 | 1.43 | 1.59 | N.I. 9 | 355 | 73, 147, 221, 355, 281, 429, 207 | ‒ |
| 39 | 15.76 | 1.43 | 1.08 | N.I. 10 | 55 | 55, 69, 57, 83, 54, 56, 67, 122 | ‒ |
| 40 | 15.97 | 1.49 | 1.56 | N.I. 11 | 355 | 73, 147, 221, 281, 355, 207, 429 | ‒ |
| 41 | 16.66 | 1.53 | 1.59 | N.I. 12 | 221 | 73, 147, 221, 355, 281, 207, 429 | ‒ |
| 42 | 17.30 | 1.50 | 1.61 | N.I. 13 | 221 | 73, 147, 221, 281, 355, 207, 74 | ‒ |
| 43 | 17.35 | 1.12 | 0.99 | N.I. 14 | 131 | 75, 131, 55, 144, 116, 128, 69, 394 | ‒ |
a Retention time; b Tentative identifications based on variable importance to projection (VIP) > 0.7 and p value < 0.05; c Metabolites identified based on the in-house library of standard compounds (STD/MS: Standard compounds/Mass spectrometry fragments).