Table 2.
Identification of liver metabolites from GC‐TOF‐MS and UPLC‐Q‐TOF‐MS combined with multivariate analysis
| GC‐TOF‐MS | |||||||
|---|---|---|---|---|---|---|---|
| RT | Metabolites | TMS | VIP | Fold change (PIO/Control) | Identified ion (m/z) | Fragment ion | ID |
| Amino acids | |||||||
| 5.44 | Alanine | 2TMS | 0.41 | 0.93 | 116 | 73, 116, 147, 190 | STD/MS |
| 6.63 | Valine | 2TMS | 1.10 | 0.83 | 144 | 73, 100, 144, 218 | STD/MS |
| 7.18 | Leucinea | 2TMS | 1.69 | 0.72 | 158 | 73, 15, 148, 158, 205, 299 | STD/MS |
| 7.40 | Isoleucinea | 2TMS | 1.03 | 0.76 | 100 | 59, 73, 86, 100, 114, 158, 178, 218, 232 | STD/MS |
| 7.45 | Prolinea | 2TMS | 1.50 | 0.65 | 216 | 73, 100, 142, 216 | STD/MS |
| 7.53 | Glycine | 3TMS | 0.59 | 0.93 | 174 | 59, 73, 86, 100, 117, 133, 147, 158, 174, 248, 276 | STD/MS |
| 8.02 | Serine | 3TMS | 0.43 | 0.92 | 218 | 59, 73, 100, 116, 133, 147, 174, 188, 204, 218, 278 | STD/MS |
| 8.27 | Threonine | 3TMS | 0.65 | 0.87 | 117 | 57, 73, 86, 101, 117, 147, 203, 219, 291 | STD/MS |
| 9.41 | Aspartic acid | 3TMS | 0.52 | 0.67 | 232 | 73, 100, 147, 188, 202, 218, 232 | STD/MS |
| 9.46 | 5‐Oxoproline | 2TMS | 0.36 | 0.97 | 156 | 59, 73, 84, 100, 133, 147, 156, 230, 258 | STD/MS |
| 9.70 | Cysteine | 3TMS | 1.15 | 0.66 | 220 | 59, 73, 100, 116, 132, 147, 163, 204, 220, 294 | STD/MS |
| 10.19 | Glutamic acida | 3TMS | 1.74 | 0.68 | 128 | 56, 73, 84, 100, 114, 128, 147, 204, 230, 246, 258, 348 | STD/MS |
| 10.29 | Phenylalanine | 2TMS | 0.94 | 0.83 | 218 | 59, 73, 100, 117, 130, 147, 160, 177, 192, 204, 218, 266 | STD/MS |
| 11.67 | Ornithine | 4TMS | 0.28 | 0.94 | 130 | 59, 73, 86, 100, 130, 142, 174 | STD/MS |
| Organic compounds | |||||||
| 4.89 | Pyruvic acida | 1TMS | 1.43 | 0.74 | 174 | 59, 73, 89, 99, 115, 158, 174, 189 | STD/MS |
| 5.00 | Lactic acid | 2TMS | 0.71 | 1.07 | 117 | 73, 117, 147, 191 | STD/MS |
| 6.96 | Urea | 2TMS | 0.30 | 1.06 | 189 | 66, 73, 87, 100, 115, 130, 147, 157, 171, 189 | STD/MS |
| 7.84 | Fumaric acid | 2TMS | 0.99 | 1.27 | 245 | 73, 147, 217, 245 | STD/MS |
| Fatty acids and lipids | |||||||
| 13.08 | Palmitic acid | 1TMS | 1.01 | 0.84 | 117 | 73, 117, 129, 185, 313 | STD/MS |
| 14.11 | Linoleic acid | 1TMS | 1.20 | 0.79 | 103 | 67, 103, 117, 129, 147, 262, 337 | STD/MS |
| 14.27 | Stearic acid | 1TMS | 0.33 | 0.92 | 117 | 55, 73, 117, 129, 145, 185, 201, 341 | STD/MS |
| 19.68 | Cholesterol | 1TMS | 0.94 | 0.67 | 129 | 73, 129, 213, 255, 329, 368, 458 | STD/MS |
| Carbohydrates | |||||||
| 10.71 | Arabinosea | 4TMS | 1.53 | 0.74 | 103 | 59, 73, 89, 103, 117, 133, 147, 189, 217 | STD/MS |
| 10.93 | Xylitola | 5TMS | 1.09 | 1.21 | 103 | 59, 73, 103, 147, 217 | STD/MS |
| 11.06 | Adonitola | 5TMS | 1.35 | 0.77 | 217 | 59, 73, 89, 103, 129, 147, 189, 217, 319 | STD/MS |
| 12.35 | Glucosea | 5TMS | 1.67 | 1.57 | 205 | 59, 73, 89, 103, 117, 147, 189, 205, 229, 319 | STD/MS |
| 12.78 | Glucuronic acid | 5TMS | 0.41 | 0.88 | 333 | 59, 73, 89, 103, 129, 147, 292, 333 | STD/MS |
| 16.82 | Lactose | 8TMS | 0.52 | 0.86 | 204 | 73, 103, 147, 169, 204, 243, 271, 305, 361 | STD/MS |
| 17.17 | Maltosea | 8TMS | 1.42 | 0.72 | 204 | 59, 73, 103, 129, 147, 204, 243, 271, 291, 319, 361 | STD/MS |
| Nucleosides | |||||||
| 15.60 | Uridinea | 3TMS | 1.58 | 0.69 | 217 | 73, 103, 147, 169, 191, 217, 259, 299, 445 | STD/MS |
| Others | |||||||
| 6.21 | Phosphoric acid | 2TMS | 0.87 | 0.86 | 241 | 73, 89, 119, 133, 147, 163, 181, 195, 211, 225, 241, 256 | STD/MS |
| UPLC‐Q‐TOF‐MS | ||||||||
|---|---|---|---|---|---|---|---|---|
| RT | Metabolites | Identified ion (m/z) | VIP | Fold change (PIO/Control) | MW | HMDB formula | Error (mDa) | ID |
| 5.50 | Taurine‐conjugated cholic acid | 514.2845 | – | 1.09 | 515 | C26H45NO7S | 2 | Lib |
| 6.16 | Taurine‐conjugated deoxycholic acid | 498.2913 | – | 1.21 | 499 | C26H45NO6S | 2.4 | Lib |
| 6.29 | Taurine‐conjugated cholic acid | 514.2871 | – | 1.24 | 515 | C26H45NO7S | 5 | Lib |
| 7.74 | Taurine‐conjugated deoxycholic acid | 498.2892 | – | 0.91 | 499 | C26H45NO6S | 0 | Lib |
| 8.15 | LysoPE (22:6)a | 524.2798 | 1.38 | 0.06 | 525 | C27H44NO7P | 4 | Lib |
| 8.18 | LysoPC (22:6)a | 552.3109 | 1.63 | 0.44 | 567 | C30H50NO7P | −3.4 | Lib |
| 8.21 | LysoPC (18:2)a | 504.3125 | 1.90 | 0.48 | 519 | C26H50NO7P | −0.8 | Lib |
| 8.23 | LysoPC (20:4)a | 528.3077 | 1.58 | 0.63 | 543 | C28H50NO7P | 3.9 | Lib |
| 8.28 | LysoPE (22:6) | 524.2784 | 1.05 | 0.68 | 525 | C27H44NO7P | −1.2 | Lib |
| 8.31 | LysoPC (22:6) | 552.3093 | 0.33 | 0.93 | 567 | C30H50NO7P | −3.9 | Lib |
| 8.35 | LysoPE (20:4) | 500.2786 | 0.08 | 0.98 | 501 | C25H44NO7P | −3.6 | Lib |
| 8.37 | LysoPC (20:4) | 528.3110 | 0.81 | 0.93 | 543 | C28H50NO7P | 1.4 | Lib |
| 8.39 | LysoPC (18:2)a | 504.3115 | 1.18 | 0.80 | 519 | C26H50NO7P | −2.9 | Lib |
| 8.62 | LysoPC (16:0) | 480.3119 | 0.61 | 1.22 | 495 | C24H50NO7P | 1.7 | Lib |
| 8.79 | LysoPE (16:0) | 452.2778 | 0.45 | 1.20 | 453 | C21H44NO7P | −3.5 | Lib |
| 8.83 | LysoPC (16:0) | 480.3086 | 0.47 | 1.15 | 495 | C24H50NO7P | 3.3 | Lib |
| 8.87 | LysoPC (18:1)a | 506.3289 | 1.68 | 0.42 | 521 | C26H52NO7P | 3.6 | Lib |
| 9.06 | LysoPC (18:1) | 506.3273 | 0.01 | 1.00 | 521 | C26H52NO7P | −0.1 | Lib |
| 9.69 | LysoPC (18:0) | 508.3431 | 1.14 | 1.60 | 523 | C26H54NO7P | 0.3 | Lib |
| 9.89 | LysoPC (18:0) | 508.3390 | 1.08 | 1.47 | 523 | C26H55NO7P | −2.8 | Lib |
ID, identification; HMDB, The Human Metabolome Database (http://www.hmdb.ca); Lib, in house library; MS, mass fragments pattern; RT, retention time; STD, standard compounds; TMS, trimethylsilyl; VIP, variable importance in projection.
a
Metabolites showing significant differences (VIP > 0.7 and P value <0.05) between experimental groups.