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 3a_-2_93_1_336 3a_-7_93_1_386 3a_-8_93_1_387 3a_-7_92_1_382 3a_-8_92_1_383 3a-71_91_1_384 3a-8_91_1_385 3ar_91_1_333 D-Arginine 1678 2032 1866 1960 2126 2186 1766 1434 850 1308 1734 1634 1482 1120 L-Carnitine 2062 2030 1798 2356 1882 2262 1384 1956 1540 1500 1298 1572 2464 1950 Creatine 2148 2514 3084 2904 2892 3080 3326 1284 1452 816 1262 1486 1584 10670 Adenosine 3_,5_-diphosphate 17774 39590 31048 42806 8724 46536 2496 1264 2150 2280 798 1274 1220 732 Cytidine 664 878 888 856 744 988 3618 1412 2114 0 2570 2662 3044 0 L-Acetylcarnitine 19280 17064 16432 17416 13820 17570 23462 8286 13806 184 23240 25666 25818 0 Adenosine monophosphate 110890 101152 110602 106382 137158 104760 43332 23664 25370 628 62608 40546 45662 108 Guanosine monophosphate 6356 7114 7072 6336 20838 6828 3116 1904 2254 262 2910 3142 3630 0 Pyridine 722 1398 1004 1394 1026 956 1756 1146 118 136 740 1670 1032 200 Deoxyadenosine monophosphate 1242 1606 1114 1896 0 1944 0 0 106 0 0 0 0 0 Deoxyguanosine 67130 60510 70696 59562 99992 111320 0 91806 92722 180 79178 120632 136448 127990 Guanosine 12340 11824 12022 10380 17508 16026 426 22058 25632 0 25264 26936 29406 32140 Inosine 14324 11988 12308 11004 16384 15786 0 23446 22520 366 30794 25182 27590 24848 Hypoxanthine 45216 40588 39834 37294 40092 48508 0 56770 62982 0 67776 63876 60374 58366 L-Leucine 1136 1120 1012 1188 700 1018 0 422 460 0 482 430 500 384 Isovalerylcarnitine 22672 20998 19624 20818 0 20210 0 12900 14098 14654 16290 17650 22288 17360 Rutin 1922 2066 2206 0 0 1616 0 0 0 0 0 0 0 0 L-Fucose 766 454 1010 678 120 776 0 1476 1730 1416 852 1442 2084 574 3-Methylindole 574 618 1984 1656 1912 1620 1524 0 0 0 0 400 488 3550 Spermine 43390 42606 37734 42484 47050 36178 12644 8120 9874 13870 11216 15722 15286 10920 L-Glutamic acid 556 1196 1142 1388 574 1368 952 294 84 120 354 216 404 1416 L-Valine 1648 1648 1350 2316 1992 1480 2216 1422 1414 1192 1430 1446 1464 4120 Cytidine monophosphate 2464 2586 2556 2718 2094 3350 728 0 0 512 0 0 0 376 Betaine 0 0 168 166 0 286 194 1880 0 0 1460 1472 1684 0 Uridine 5_-monophosphate 3466 4380 4728 4634 4004 5194 1804 1938 1436 182 1444 1802 1456 1084 Glutathione 472754 387742 463994 435460 469518 487416 316446 231766 271122 3774 304786 377148 379898 0 Pyrrolidonecarboxylic acid 18106 18506 17446 19446 8362 20722 7366 8700 0 366 3320 5958 5078 130 Coumarin 0 0 0 0 2600 0 0 1622 1532 0 0 0 0 0 L-Isoleucine 2060 1970 1452 1704 2652 1440 4710 0 2052 0 1448 1986 1856 0 L-Tyrosine 12872 11892 12656 13046 0 13076 11892 2792 0 0 12952 6928 8222 0 L-Phenylalanine 27126 27804 31070 26546 25402 30608 0 14580 15764 288 18040 21014 20462 25132 2-Ethyl-2-hydroxybutyric acid 1274 1288 1106 1086 1482 908 124 640 626 384 1032 416 354 614 Phosphoric acid 0 0 116 0 356 0 0 1370 0 2804 1724 1182 0 0 Sphingosine 17858 14684 16256 13172 11402 15478 502 140 130 632 114 186 108 278 Aspartyl-lysine 7090 5438 10314 8468 4312 7328 2976 0 0 0 0 0 0 4948 metabolite_name Bucket label RT Formula m/z D-Arginine 174.11168 Da 67.88 s 1.13 C6H14N4O2 175.11896 L-Carnitine 161.10514 Da 74.68 s 1.24 C7H15NO3 162.11242 Creatine 131.06919 Da 81.82 s 1.36 C4H9N3O2 132.07647 Adenosine 3_,5_-diphosphate 427.03082 Da 142.18 s 2.37 C10H15N5O10P2 428.0381 Cytidine 243.08593 Da 142.35 s 2.37 C9H13N3O5 244.09321 L-Acetylcarnitine 203.11597 Da 143.81 s 2.4 C9H17NO4 204.12324 Adenosine monophosphate 347.06396 Da 143.82 s 2.4 C10H14N5O7P 348.07123 Guanosine monophosphate 363.05861 Da 144.51 s 2.41 C10H14N5O8P 364.06588 Pyridine 79.04225 Da 146.66 s 2.44 C5H5N 80.04953 Deoxyadenosine monophosphate 331.06886 Da 149.11 s 2.49 C10H14N5O6P 332.07614 Deoxyguanosine 267.09653 Da 296.83 s 4.95 C10H13N5O4 268.10381 Guanosine 283.09217 Da 303.77 s 5.06 C10H13N5O5 284.09944 Inosine 268.08117 Da 304.47 s 5.07 C10H12N4O5 269.08845 Hypoxanthine 136.03840 Da 304.60 s 5.08 C5H4N4O 137.04568 L-Leucine 131.09459 Da 349.20 s 5.82 C6H13NO2 132.10187 Isovalerylcarnitine 245.16279 Da 404.63 s 6.74 C12H23NO4 246.17007 Rutin 610.15501 Da 442.23 s 7.37 C27H30O16 611.16228 L-Fucose 164.06893 Da 478.05 s 7.97 C6H12O5 165.07621 3-Methylindole 131.07315 Da 886.81 s 14.78 C9H9N 132.08042 Spermine 202.21572 Da 56.90 s 0.95 C10H26N4 203.22299 L-Glutamic acid 147.05309 Da 78.52 s 1.31 C5H9NO4 148.06037 L-Valine 117.07883 Da 79.41 s 1.32 C5H11NO2 118.08611 Cytidine monophosphate 323.05240 Da 82.81 s 1.38 C9H14N3O8P 324.05967 Betaine 117.07888 Da 97.91 s 1.63 C5H11NO2 118.08615 Uridine 5_-monophosphate 324.03661 Da 130.82 s 2.18 C9H13N2O9P 325.04389 Glutathione 307.08374 Da 144.95 s 2.42 C10H17N3O6S 308.09102 Pyrrolidonecarboxylic acid 129.04236 Da 160.74 s 2.68 C5H7NO3 130.04964 Coumarin 146.03654 Da 208.03 s 3.47 C9H6O2 147.04382 L-Isoleucine 131.09475 Da 208.69 s 3.48 C6H13NO2 132.10203 L-Tyrosine 181.07397 Da 228.80 s 3.81 C9H11NO3 182.08125 L-Phenylalanine 165.07888 Da 332.32 s 5.54 C9H11NO2 166.08616 2-Ethyl-2-hydroxybutyric acid 132.07838 Da 369.18 s 6.15 C6H12O3 133.08565 Phosphoric acid 97.97679 Da 562.37 s 9.37 H3O4P 98.98407 Sphingosine 299.28329 Da 745.31 s 12.42 C18H37NO2 282.27997 Aspartyl-lysine 261.13679 Da 980.20 s 16.34 C10H19N3O5 262.14406