metabolite_name 1A_93_1_328 1A_93_1_331 1A_92_1_327 1A_92_1_330 1A_91_1_326 1A_91_1_329 4a_-1_68_1_446 4a_-2_68_1_447 4a_-1_67_1_444 4a_-2_67_1_445 4a-1_60_1_442 4a-2_60_1_443 D-Arginine 1678 2032 1866 1960 2126 2186 948 1202 990 1724 1352 1216 L-Valine 1648 1648 1350 2316 1992 1480 1024 1106 1490 1226 1706 1436 Creatine 2148 2514 3084 2904 2892 3080 110 850 1570 750 900 1302 Trimethylamine 334 130 0 0 0 118 566 1312 782 1132 1222 1342 Cytidine 0 0 0 0 0 0 2136 5390 6336 4942 5180 4796 Adenosine monophosphate 96 112 90 0 540 108 7608 16584 17370 22174 19546 19856 Adenosine 3_,5_-diphosphate 17774 39590 31048 42806 8724 46536 0 230 196 250 270 316 L-Acetylcarnitine 19280 17064 16432 17416 13820 17570 0 0 0 0 0 0 Guanosine monophosphate 4552 7114 7072 7174 20838 6828 0 0 0 60 0 0 Deoxyadenosine monophosphate 1242 1606 1114 1896 0 1944 0 0 0 0 0 0 Pyrrolidonecarboxylic acid 18106 18506 17446 19446 8362 20722 0 0 0 0 0 0 L-Tyrosine 12872 11892 12656 13046 0 13076 0 0 0 100 0 0 Guanosine 0 0 0 0 0 0 0 3904 168 6264 9484 9012 Inosine 14324 11988 12308 11004 572 15786 0 0 0 0 150 0 Metoprolol 308 220 272 0 724 756 6282 6428 8280 6050 5736 5222 L-Fucose 0 0 0 0 0 0 586 1574 1026 1684 1530 1968 Phosphoric acid 0 0 0 0 158 0 1768 1944 2102 2038 2242 2340 Uridine 0 0 0 0 0 0 4506 9742 3720 3814 7082 6956 Phenylacetaldehyde 2254 2582 2434 2752 1974 2418 0 0 86 0 0 0 Aspartyl-lysine 3888 5036 4410 4516 3372 4272 0 0 0 0 0 0 3-Methylindole 0 0 0 0 0 0 896 3424 1370 1398 3866 4188 Linoleic acid 412 332 428 504 1682 672 638 678 1064 1000 946 474 Spermine 43390 42606 37734 42484 47050 36178 250 3732 7578 13208 14892 13568 Glycerophosphocholine 5096 5574 6720 8274 4964 7782 1454 4452 5992 4328 5596 5010 L-Glutamic acid 556 1196 1142 1388 574 1368 82 216 202 94 240 232 Cytidine monophosphate 2464 2586 2556 2718 2094 3350 560 1104 1710 1176 1532 1652 Omeprazole 0 0 0 0 0 0 692 834 1138 1316 1106 1014 Hypoxanthine 0 0 0 0 0 0 6044 15250 8618 0 19310 21942 Uridine diphosphate-N-acetylglucosamine 106 0 0 0 0 0 1192 994 1678 660 1046 1242 Uracil 0 0 0 0 304 0 182 1618 1648 1340 1412 1360 Uridine 5_-monophosphate 3466 4380 4728 4634 4004 5194 0 0 0 0 0 0 Glutathione 472754 387742 463994 435460 469518 487416 102 1122 266 1376 1324 532 L-Leucine 2060 1970 1452 1704 2652 1440 0 196 0 142 374 122 Adenosine 67130 60510 70696 59562 252 111320 96 234 150 0 314 210 L-Phenylalanine 27126 27804 31070 26546 232 30608 0 122 0 174 264 0 5_-Methylthioadenosine 0 0 0 0 0 114 616 1906 1630 1650 2600 2808 L-Tryptophan 98 172 160 0 174 106 4782 12752 10190 16250 14052 14004 2-Ethyl-2-hydroxybutyric acid 1274 1288 1106 1086 1482 908 516 450 362 456 288 382 Isovalerylcarnitine 22672 20998 19624 20818 25046 20210 0 106 0 0 108 138 Sphingosine 17858 14684 16256 13172 11402 15478 0 68 132 164 0 152 PC_18:1_9Z_18:1_9Z_ 0 1604 0 0 0 0 974 1258 4466 2484 9902 7024 PC_16:0_16:0_ 0 0 0 0 0 0 1012 0 17708 2754 14136 8902 metabolite_name Bucket label RT Formula m/z D-Arginine 174.11176 Da 67.81 s 1.13 C6H14N4O2 175.11903 L-Valine 117.07884 Da 78.21 s 1.3 C5H11NO2 118.08612 Creatine 131.06926 Da 82.43 s 1.37 C4H9N3O2 132.07654 Trimethylamine 59.07385 Da 95.42 s 1.59 C3H9N 60.08113 Cytidine 243.08542 Da 96.12 s 1.6 C9H13N3O5 244.09269 Adenosine monophosphate 347.06332 Da 96.12 s 1.6 C10H14N5O7P 348.07059 Adenosine 3_,5_-diphosphate 427.03111 Da 145.29 s 2.42 C10H15N5O10P2 428.03838 L-Acetylcarnitine 203.11612 Da 147.42 s 2.46 C9H17NO4 204.1234 Guanosine monophosphate 363.05925 Da 149.20 s 2.49 C10H14N5O8P 364.06653 Deoxyadenosine monophosphate 331.06886 Da 151.77 s 2.53 C10H14N5O6P 332.07614 Pyrrolidonecarboxylic acid 129.04249 Da 162.97 s 2.72 C5H7NO3 130.04976 L-Tyrosine 181.07404 Da 233.29 s 3.89 C9H11NO3 182.08132 Guanosine 283.09202 Da 281.30 s 4.69 C10H13N5O5 284.0993 Inosine 268.08141 Da 312.47 s 5.21 C10H12N4O5 269.08869 Metoprolol 267.18408 Da 449.94 s 7.5 C15H25NO3 268.19136 L-Fucose 164.06856 Da 463.12 s 7.72 C6H12O5 165.07583 Phosphoric acid 97.97682 Da 548.95 s 9.15 H3O4P 98.9841 Uridine 244.07157 Da 771.16 s 12.85 C9H12N2O6 245.07885 Phenylacetaldehyde 120.05739 Da 776.02 s 12.93 C8H8O 121.06466 Aspartyl-lysine 261.13684 Da 789.13 s 13.15 C10H19N3O5 262.14411 3-Methylindole 131.07356 Da 846.71 s 14.11 C9H9N 132.08083 Linoleic acid 280.24101 Da 998.79 s 16.65 C18H32O2 281.24828 Spermine 202.21571 Da 57.79 s 0.96 C10H26N4 203.22299 Glycerophosphocholine 257.10280 Da 73.03 s 1.22 C8H20NO6P 258.11008 L-Glutamic acid 147.05315 Da 78.63 s 1.31 C5H9NO4 148.06043 Cytidine monophosphate 323.05245 Da 85.14 s 1.42 C9H14N3O8P 324.05973 Omeprazole 345.11695 Da 96.68 s 1.61 C17H19N3O3S 346.12422 Hypoxanthine 136.03858 Da 98.93 s 1.65 C5H4N4O 137.04579 Uridine diphosphate-N-acetylglucosamine 607.08420 Da 100.61 s 1.68 C17H27N3O17P2 608.09148 Uracil 112.02700 Da 106.38 s 1.77 C4H4N2O2 113.03427 Uridine 5_-monophosphate 324.03634 Da 133.45 s 2.22 C9H13N2O9P 325.04361 Glutathione 307.08446 Da 146.40 s 2.44 C10H17N3O6S 308.09174 L-Leucine 131.09482 Da 212.85 s 3.55 C6H13NO2 132.1021 Adenosine 267.09682 Da 303.98 s 5.07 C10H13N5O4 268.1041 L-Phenylalanine 165.07894 Da 342.84 s 5.71 C9H11NO2 166.08621 5_-Methylthioadenosine 297.08999 Da 356.54 s 5.94 C11H15N5O3S 298.09727 L-Tryptophan 204.08969 Da 364.92 s 6.08 C11H12N2O2 205.09697 2-Ethyl-2-hydroxybutyric acid 132.07829 Da 379.84 s 6.33 C6H12O3 133.08557 Isovalerylcarnitine 245.16249 Da 417.22 s 6.95 C12H23NO4 246.16976 Sphingosine 299.28329 Da 752.59 s 12.54 C18H37NO2 282.27997 PC_18:1_9Z_18:1_9Z_ 785.59168 Da 1247.08 s 20.78 C44H84NO8P 786.59895 PC_16:0_16:0_ 733.56509 Da 1267.52 s 21.13 C40H80NO8P 734.57237