Table A1.
Differentially expressed metabolites in all groups.
| Name 1 | m/z 2 | rt 3 | ppm 4 | Exact Mass 5 | Formula | KEGG 6 | Posneg 7 |
|---|---|---|---|---|---|---|---|
| Piperidine | 86.097103 | 130.617 | 8 | 85.1475 | C5H11N | C01746 | pos |
| Pyruvate | 87.007167 | 95.2173 | 19 | 88.06206 | C3H4O3 | C00022 | neg |
| D-Glyceraldehyde | 89.02315 | 23.7384 | 8 | 90.07794 | C3H6O3 | C00577 | neg |
| Acetoin | 89.060419 | 75.4608 | 9 | 88.10512 | C4H8O2 | C00466 | pos |
| Putrescine | 89.107731 | 75.8816 | 10 | 88.1515 | C4H12N2 | C00134 | pos |
| 3-Methyl Pyruvic Acid | 101.02312 | 94.7351 | 13 | 102.0886 | C4H6O3 | C00109 | neg |
| Gamma-Aminobutyric Acid | 104.07055 | 120.134 | 1 | 103.1198 | C4H9NO2 | C00334 | pos |
| Choline | 104.10692 | 90.8299 | 2 | 104.1708 | C5H14NO | C00114 | pos |
| l-Serine | 106.05005 | 87.5235 | 2 | 105.09262 | C3H7NO3 | C00065 | pos |
| Diethanolamine | 106.08649 | 87.4857 | 2 | 105.13568 | C4H11NO2 | C06772 | pos |
| Benzaldehyde | 107.0494 | 353.073 | 3 | 106.1219 | C7H6O | C00193 | pos |
| Uracil | 111.01883 | 122.908 | 11 | 112.08684 | C4H4N2O2 | C00106 | neg |
| l-Proline | 116.07017 | 101.442 | 0 | 115.1305 | C5H9NO2 | C00148 | pos |
| l-Valine | 116.0707 | 112.712 | 9 | 117.14638 | C5H11NO2 | C00183 | neg |
| Glycine Betaine | 118.08633 | 94.5577 | 2 | 117.14638 | C5H11NO2 | C00719 | pos |
| l-Erythrulose | 119.03418 | 94.3132 | 7 | 120.10392 | C4H8O4 | C02045 | neg |
| l-Threonine | 120.0656 | 92.1067 | 2 | 119.1192 | C4H9NO3 | C00188 | pos |
| 4-Hydroxybenzaldehyde | 121.02785 | 536.412 | 14 | 122.12134 | C7H6O2 | C00633 | neg |
| Nicotinic acid | 122.02354 | 121.987 | 4 | 123.10944 | C6H5NO2 | C00253 | neg |
| Nicotinamide | 123.05547 | 116.543 | 0 | 122.12472 | C6H6N2O | C00153 | pos |
| Imidazoleacetic Acid | 127.05018 | 101.293 | 0 | 126.114 | C5H6N2O2 | C02835 | pos |
| 4-Hydroxy-l-Proline | 129.97455 | 135.595 | 16 | 131.1299 | C5H9NO3 | C01015 | neg |
| 5-Oxo-l-Proline | 130.04944 | 195.121 | 2 | 129.114 | C5H7NO3 | C01879 | pos |
| l-Pipecolic Acid | 130.086 | 80.1096 | 1 | 129.157 | C6H11NO2 | C00408 | pos |
| l-Leucine | 130.08668 | 196.186 | 14 | 131.17296 | C6H13NO2 | C00123 | neg |
| Glutaric Acid | 131.03365 | 78.4799 | 13 | 132.11462 | C5H8O4 | C00489 | neg |
| l-Asparagine | 131.04501 | 88.3785 | 9 | 132.118 | C4H8N2O3 | C00152 | neg |
| Agmatine | 131.12911 | 79.1293 | 0 | 130.19162 | C5H14N4 | C00179 | pos |
| l-Isoleucine | 132.10067 | 271.563 | 7 | 131.17296 | C6H13NO2 | C00407 | pos |
| Adenine | 134.04598 | 219.269 | 9 | 135.1269 | C5H5N5 | C00147 | neg |
| Threonate | 135.02871 | 84.5419 | 9 | 136.10332 | C4H8O5 | C01620 | neg |
| p-Salicylic acid | 137.02327 | 115.089 | 8 | 138.12074 | C7H6O3 | C00156 | neg |
| Salicylate | 139.11118 | 706.72 | 4 | 138.122 | C7H6O3 | C00805 | pos |
| 4-Guanidinobutanoic Acid | 146.09205 | 121.961 | 0 | 145.1597 | C5H11N3O2 | C01035 | pos |
| l-Glutamine | 147.07625 | 90.527 | 2 | 146.14458 | C5H10N2O3 | C00064 | pos |
| l-Lysine | 147.11259 | 80.1761 | 1 | 146.18764 | C6H14N2O2 | C00047 | pos |
| O-Acetyl-L-Serine | 148.06013 | 93.1268 | 6 | 147.1293 | C5H9NO4 | C00979 | pos |
| l-Glutamic Acid | 148.06014 | 102.515 | 3 | 147.1293 | C5H9NO4 | C00025 | pos |
| l-Methionine | 150.05874 | 144.366 | 0 | 149.21238 | C5H11NO2S | C00073 | pos |
| 3-Methyladenine | 150.07725 | 120 | 6 | 149.15348 | C6H7N5 | C00913 | pos |
| 9H-Xanthine | 151.02495 | 204.337 | 9 | 152.11102 | C5H4N4O2 | C00385 | neg |
| 3,4-Dimethylbenzoic acid | 151.07466 | 356.095 | 5 | 150.1745 | C9H10O2 | pos | |
| Guanine | 152.05492 | 121.98 | 12 | 151.126 | C5H5N5O | C00242 | pos |
| l-Histidine | 156.07667 | 86.0491 | 2 | 155.15468 | C6H9N3O2 | C00135 | pos |
| 1-Benzylimidazole | 159.09162 | 405.939 | 1 | 158.084398 | C10H10N2 | pos | |
| (R)-2-Hydroxycaprylic Acid | 159.10166 | 390.322 | 7 | 160.2108 | C8H16O3 | neg | |
| l-Phenylalanine | 164.07031 | 330.364 | 12 | 165.18918 | C9H11NO2 | C00079 | neg |
| Capric Acid | 171.13816 | 806.583 | 5 | 172.265 | C10H20O2 | C01571 | neg |
| Dehydroascorbic Acid | 173.00812 | 112.035 | 6 | 174.10824 | C6H6O6 | C05422 | neg |
| Shikimic Acid | 173.04464 | 84.3461 | 5 | 174.1513 | C7H10O5 | C00493 | neg |
| l-Arginine | 173.10357 | 96.2243 | 9 | 174.201 | C6H14N4O2 | C00062 | neg |
| Muscarine | 174.14873 | 335.354 | 1 | 173.141579 | C9H19NO2 | pos | |
| Citrulline | 176.1028 | 94.1013 | 1 | 175.18584 | C6H13N3O3 | C00327 | pos |
| l-Tyrosine | 180.06494 | 122.902 | 9 | 181.18858 | C9H11NO3 | C00082 | neg |
| Keto-D-Fructose | 180.08643 | 96.8 | 7 | 180.15588 | C6H12O6 | C10906 | pos |
| 2-Methylthio-1,3-Benzothiazole | 182.00909 | 815.127 | 1 | 181.278 | C8H7NS2 | C10910 | pos |
| Triethyl Phosphate | 183.07879 | 612.399 | 4 | 182.15466 | C6H15O4P | pos | |
| D-Glucitol | 183.08768 | 93.504 | 8 | 182.17176 | C6H14O6 | C00794 | pos |
| Nonanedioic Acid | 187.09744 | 302.361 | 1 | 188.22094 | C9H16O4 | C08261 | neg |
| 3-Hydroxycapric Acid | 187.13294 | 586.019 | 6 | 188.264 | C10H20O3 | neg | |
| Deethylatrazine | 188.07031 | 405.939 | 3 | 187.0625 | C6H10ClN5 | C06559 | pos |
| Quinic Acid | 191.05511 | 84.3797 | 5 | 192.16658 | C7H12O6 | C00296 | neg |
| N,N-Diethyl-M-Toluamide | 192.13757 | 755.649 | 4 | 191.2695 | C12H17NO | C10935 | pos |
| Butylparaben | 193.08626 | 761.377 | 4 | 194.227 | C11H14O3 | D01420 | neg |
| l-Leucyl-l-Alanine | 201.1237 | 125.201 | 4 | 202.2508 | C9H18N2O3 | neg | |
| Alanyl-DL-Leucine | 203.13918 | 182.305 | 1 | 202.131742 | C9H18N2O3 | pos | |
| ADMA | 203.15006 | 101.974 | 1 | 202.25428 | C8H18N4O2 | C03626 | pos |
| Indolelactic Acid | 206.08104 | 486.255 | 1 | 205.073893 | C11H11NO3 | C02043 | pos |
| 7-Oxo-11-Dodecenoic Acid | 211.13328 | 598.679 | 3 | 212.141237 | C12H20O3 | neg | |
| 8-Chlorotheophylline | 213.01457 | 486.288 | 18 | 214.025751 | C7H7ClN4O2 | neg | |
| Diphenylurea | 213.10194 | 713.78 | 1 | 212.248 | C13H12N2O | pos | |
| Octhilinone | 214.12574 | 808.599 | 1 | 213.34 | C11H19NOS | C18752 | pos |
| Tetradecylamine | 214.25247 | 777.08 | 2 | 213.245649 | C14H31N | pos | |
| 12-Hydroxydodecanoic Acid | 215.16486 | 616.949 | 2 | 216.3172 | C12H24O3 | C08317 | neg |
| Cymiazole | 219.09484 | 780.674 | 1 | 218.087769 | C12H14N2S | pos | |
| (R)-Pantothenic Acid | 220.11782 | 366.856 | 1 | 219.23502 | C9H17NO5 | C00864 | pos |
| Benzanthrone | 231.08369 | 121.982 | 14 | 230.073165 | C17H10O | pos | |
| Confertifoline | 233.15282 | 691.733 | 8 | 234.335 | C15H22O2 | C09376 | neg |
| Dropropizine | 237.15702 | 504.911 | 12 | 236.311 | C13H20N2O2 | pos | |
| l-Cystine | 239.12849 | 758.968 | 3 | 240.30256 | C6H12N2O4S2 | C00491 | neg |
| Uridine | 243.06232 | 123.067 | 0 | 244.20146 | C9H12N2O6 | C00299 | neg |
| Cytidine | 244.09223 | 121.485 | 1 | 243.21674 | C9H13N3O5 | C00475 | pos |
| N,N-Diisopropyl-3-Nitrobenzamide | 251.13594 | 144.97 | 12 | 250.131743 | C13H18N2O3 | pos | |
| Glycerophosphocholine | 258.10912 | 92.1093 | 4 | 257.2213 | C8H20NO6P | C00670 | pos |
| Gamma-Glu-Leu | 261.14469 | 317.015 | 1 | 260.2869 | C11H20N2O5 | pos | |
| l-Phenylalanyl-l-Proline | 263.13858 | 444.483 | 2 | 262.3043 | C14H18N2O3 | pos | |
| 12-oxo-2,3-Dinor-10,15-Phytodienoic Acid | 263.16518 | 831.168 | 0 | 264.36 | C16H24O3 | neg | |
| Adenosine | 268.10341 | 309.894 | 0 | 267.24152 | C10H13N5O4 | C00212 | pos |
| 16-Hydroxy Hexadecanoic Acid | 271.22753 | 833.483 | 1 | 272.4235 | C16H32O3 | C18218 | neg |
| Triethylcitrate | 277.12763 | 716.368 | 2 | 276.283 | C12H20O7 | D06228 | pos |
| Dibutyl Phthalate | 279.16034 | 797.891 | 4 | 278.3435 | C16H22O4 | C14214 | pos |
| Guanosine | 284.0984 | 316.055 | 4 | 283.24092 | C10H13N5O5 | C00387 | pos |
| Epicatechin | 289.0712 | 462.296 | 2 | 290.2681 | C15H14O6 | C09727 | neg |
| Catechin | 291.08533 | 462.105 | 5 | 290.2681 | C15H14O6 | C06562 | pos |
| Terbinafine | 292.21163 | 650.276 | 19 | 291.4299 | C21H25N | C08079 | pos |
| 5-S-Methyl-5-Thioadenosine | 298.09601 | 392.891 | 0 | 297.3347 | C11H15N5O3S | C00170 | pos |
| TMS | 301.14395 | 420.822 | 2 | 300.136159 | C18H20O4 | pos | |
| Dicyclomine | 310.27177 | 755.879 | 8 | 309.4867 | C19H35NO2 | C06951 | pos |
| Triptophenolide | 311.16832 | 790.124 | 10 | 312.172545 | C20H24O3 | neg | |
| 13(S)-HpODE | 311.22274 | 743.286 | 0 | 312.4443 | C18H32O4 | C04717 | neg |
| 9(S)-HpODE | 311.22294 | 775.306 | 0 | 312.4443 | C18H32O4 | C14827 | neg |
| 9,10-DiHOME | 313.23891 | 724.13 | 2 | 314.4602 | C18H34O4 | C14828 | neg |
| Acitretin | 325.18414 | 810.001 | 10 | 326.42934 | C21H26O3 | D02754 | neg |
| Quinine | 325.191 | 652.018 | 0 | 324.4168 | C20H24N2O2 | C06526 | pos |
| Yohimbic Acid | 339.1648 | 831.469 | 19 | 340.41624 | C20H24N2O3 | neg | |
| Vinpocetine | 351.21345 | 714.679 | 19 | 350.455 | C22H26N2O2 | pos | |
| Estradiol Valerate | 355.22845 | 599.118 | 2 | 356.499 | C23H32O3 | C12859 | neg |
| Sinapaldehyde Glucoside | 369.11997 | 96.3153 | 2 | 370.126376 | C17H22O9 | neg | |
| Methyl Arachidonyl Fluorophosphonate | 371.24766 | 763.893 | 9 | 370.243695 | C21H36FO2P | pos | |
| Gentian Violet | 372.24226 | 790.875 | 3 | 371.236135 | C25H30N3 | pos | |
| Tamsulosin | 409.18158 | 464.483 | 6 | 408.512 | C20H28N2O5S | C07124 | pos |
| Procyanidin B2 | 579.1489 | 407.114 | 1 | 578.5202 | C30H26O12 | C17639 | pos |
1 Name: identification results; 2 m/z: mass nuclear ratio; 3 rt: retention time, s; 4 ppm: error between molecular weight and theoretical molecular weight, ppm; 5 exact mass: accurate molecular weight; 6 KEGG: KEGG compound number; 7 posneg: ionization mode, where pos is positive ion mode and neg is negative ion mode.