#METABOLOMICS WORKBENCH AF_20230405_085837 DATATRACK_ID:3842 STUDY_ID:ST002544 ANALYSIS_ID:AN004191 PROJECT_ID:PR001639 VERSION 1 CREATED_ON April 7, 2023, 9:08 am #PROJECT PR:PROJECT_TITLE Metabolomic study on the chronic Toxoplasma gondii infection in mice. PR:PROJECT_TYPE Untargeted MS PR:PROJECT_SUMMARY Cachexia is a life-threatening disease characterized by chronic, inflammatory PR:PROJECT_SUMMARY muscle wasting and systemic metabolic impairment. Despite its high prevalence, PR:PROJECT_SUMMARY there are no efficacious therapies for cachexia. Mice chronically infected with PR:PROJECT_SUMMARY the protozoan parasite Toxoplasma gondii represent a novel animal model PR:PROJECT_SUMMARY recapitulating the chronic kinetics of cachexia. To understand how perturbations PR:PROJECT_SUMMARY to metabolic tissue homeostasis influence circulating metabolite availability we PR:PROJECT_SUMMARY used mass spectrometry analysis. Despite the significant reduction in PR:PROJECT_SUMMARY circulating triacylglycerides, nonesterified fatty acids, and glycerol, PR:PROJECT_SUMMARY sphingolipid long-chain bases and a subset of phosphatidylcholines (PCs) were PR:PROJECT_SUMMARY significantly increased in the sera of mice with T. gondii infection-induced PR:PROJECT_SUMMARY cachexia. In addition, the TCA cycle intermediates alpha-ketoglutarate, 2- PR:PROJECT_SUMMARY hydroxyglutarate, succinate, fumarate, and malate were highly depleted in PR:PROJECT_SUMMARY cachectic mouse sera. Sphingolipids and their de novo synthesis precursors PCs PR:PROJECT_SUMMARY are the major components of the mitochondrial membrane and regulate PR:PROJECT_SUMMARY mitochondrial function consistent with a causal relationship in the energy PR:PROJECT_SUMMARY imbalance driving T. gondii-induced chronic cachexia. PR:INSTITUTE University of Virginia PR:LAST_NAME Feng PR:FIRST_NAME Tzu-Yu PR:ADDRESS 345 Crispell Dr. PR:EMAIL ttf4ye@virginia.edu PR:PHONE 702-217-4454 #STUDY ST:STUDY_TITLE Metabolomic study on the chronic Toxoplasma gondii infection in mice. ST:STUDY_SUMMARY Cachexia is a life-threatening disease characterized by chronic, inflammatory ST:STUDY_SUMMARY muscle wasting and systemic metabolic impairment. Despite its high prevalence, ST:STUDY_SUMMARY there are no efficacious therapies for cachexia. Mice chronically infected with ST:STUDY_SUMMARY the protozoan parasite Toxoplasma gondii represent a novel animal model ST:STUDY_SUMMARY recapitulating the chronic kinetics of cachexia. To understand how perturbations ST:STUDY_SUMMARY to metabolic tissue homeostasis influence circulating metabolite availability we ST:STUDY_SUMMARY used mass spectrometry analysis. Despite the significant reduction in ST:STUDY_SUMMARY circulating triacylglycerides, nonesterified fatty acids, and glycerol, ST:STUDY_SUMMARY sphingolipid long-chain bases and a subset of phosphatidylcholines (PCs) were ST:STUDY_SUMMARY significantly increased in the sera of mice with T. gondii infection-induced ST:STUDY_SUMMARY cachexia. In addition, the TCA cycle intermediates -ketoglutarate, 2- ST:STUDY_SUMMARY hydroxyglutarate, succinate, fumarate, and malate were highly depleted in ST:STUDY_SUMMARY cachectic mouse sera. Sphingolipids and their de novo synthesis precursors PCs ST:STUDY_SUMMARY are the major components of the mitochondrial membrane and regulate ST:STUDY_SUMMARY mitochondrial function consistent with a causal relationship in the energy ST:STUDY_SUMMARY imbalance driving T. gondii-induced chronic cachexia. ST:INSTITUTE University of Virginia ST:LAST_NAME Feng ST:FIRST_NAME Tzu-Yu ST:ADDRESS 345 Crispell DR. ST:EMAIL ttf4ye@virginia.edu ST:PHONE 70221744554 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - Uninfected-3 Factor:Uninfection RAW_FILE_NAME=180319dngsa26_1.cdf SUBJECT_SAMPLE_FACTORS - Toxoplasma infected-6 Factor:Infection RAW_FILE_NAME=180319dngsa27_1.cdf SUBJECT_SAMPLE_FACTORS - Uninfected-8 Factor:Uninfection RAW_FILE_NAME=180319dngsa28_1.cdf SUBJECT_SAMPLE_FACTORS - Toxoplasma infected-8 Factor:Infection RAW_FILE_NAME=180319dngsa29_1.cdf SUBJECT_SAMPLE_FACTORS - Uninfected-5 Factor:Uninfection RAW_FILE_NAME=180319dngsa30_1.cdf SUBJECT_SAMPLE_FACTORS - Toxoplasma infected-3 Factor:Infection RAW_FILE_NAME=180319dngsa31_1.cdf SUBJECT_SAMPLE_FACTORS - Uninfected-2 Factor:Uninfection RAW_FILE_NAME=180319dngsa32_1.cdf SUBJECT_SAMPLE_FACTORS - Toxoplasma infected-5 Factor:Infection RAW_FILE_NAME=180319dngsa33_1.cdf SUBJECT_SAMPLE_FACTORS - Toxoplasma infected-4 Factor:Infection RAW_FILE_NAME=180319dngsa34_1.cdf SUBJECT_SAMPLE_FACTORS - Uninfected-4 Factor:Uninfection RAW_FILE_NAME=180319dngsa35_1.cdf SUBJECT_SAMPLE_FACTORS - Toxoplasma infected-7 Factor:Infection RAW_FILE_NAME=180319dngsa36_1.cdf SUBJECT_SAMPLE_FACTORS - Uninfected-7 Factor:Uninfection RAW_FILE_NAME=180319dngsa37_1.cdf SUBJECT_SAMPLE_FACTORS - Uninfected-1 Factor:Uninfection RAW_FILE_NAME=180319dngsa38_1.cdf SUBJECT_SAMPLE_FACTORS - Toxoplasma infected-2 Factor:Infection RAW_FILE_NAME=180319dngsa39_1.cdf SUBJECT_SAMPLE_FACTORS - Toxoplasma infected-1 Factor:Infection RAW_FILE_NAME=180319dngsa40_1.cdf SUBJECT_SAMPLE_FACTORS - Uninfected-6 Factor:Uninfection RAW_FILE_NAME=180319dngsa41_1.cdf #COLLECTION CO:COLLECTION_SUMMARY To generate cysts for infection, 8-10 week female CBA/J mice were infected with CO:COLLECTION_SUMMARY 10 Me49 bradyzoite cysts by intraperitoneal injection. 4–8 weeks following CO:COLLECTION_SUMMARY infection, mice were euthanized by CO2 inhalation and cysts were harvest from CO:COLLECTION_SUMMARY brains homogenate passed through a 70 μm filter. Homegenate was washed 3 times CO:COLLECTION_SUMMARY in PBS, stained with dolichos biflorus agglutinin conjugated to FITC (Vector CO:COLLECTION_SUMMARY labs) at a 1:500 dilution. The number of cysts were determined by counting CO:COLLECTION_SUMMARY FITCpositive cysts at 20x magnification using an EVOS FL imaging system (Thermo CO:COLLECTION_SUMMARY Fisher). For experimental infections 10–14-week-old male C57BL/6 mice were CO:COLLECTION_SUMMARY infected with 10 Me49 bradyzoite cysts by intraperitoneal infection resuspended CO:COLLECTION_SUMMARY in 200 Μl PBS per mouse using a 5G 5/8” tuberculin syringe. Prior to CO:COLLECTION_SUMMARY infection, mice were cross-housed on dirty, wood chip bedding for two weeks to CO:COLLECTION_SUMMARY normalize commensal microbiota and limit the effect of eating corn husk bedding CO:COLLECTION_SUMMARY on dietary metabolites. At experimental endpoints, mice were fasted for 4 hours CO:COLLECTION_SUMMARY and isoflurane anaesthetized to isolate sera via retro-orbital bleed and/or CO:COLLECTION_SUMMARY euthanized by CO2 asphyxiation to harvest tissues for weighing and histological CO:COLLECTION_SUMMARY analysis. CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY 10–14-week-old male C57BL/6 mice were infected with 10 Me49 bradyzoite cysts TR:TREATMENT_SUMMARY by intraperitoneal infection resuspended in 200 Μl PBS per mouse using a 5G TR:TREATMENT_SUMMARY 5/8” tuberculin syringe. Uninfected B6 mice were included as controls. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY At 7 weeks post-infection, isoflurane-anesthetized mice were retro-orbitally SP:SAMPLEPREP_SUMMARY bled and sera was flash frozen and sent to the National Institute of Health SP:SAMPLEPREP_SUMMARY (NIH) West Coast Metabolomics Center (UC Davis) for untargeted mass spectrometry SP:SAMPLEPREP_SUMMARY analysisusing the primary metabolism assay (ALEXCIS GCTOF-MS) or the complex SP:SAMPLEPREP_SUMMARY lipids (CSH-QTOF MS) assay. Detected meatbolites were identified based on SP:SAMPLEPREP_SUMMARY retention time and mass spectra from MassBank of North America, curated by the SP:SAMPLEPREP_SUMMARY NIH West Coast Metabolomics Center , and reported as raw peak heights. The raw SP:SAMPLEPREP_SUMMARY peak heights from each analytical platform were normalized to the average peak SP:SAMPLEPREP_SUMMARY heights of the identified metabolites in uninfected group. The resulting data SP:SAMPLEPREP_SUMMARY were analyzed for fold-change and multiple unpaired t-test and visualized using SP:SAMPLEPREP_SUMMARY volcano plots to identify the differential expression of metabolites in response SP:SAMPLEPREP_SUMMARY to T. gondii-induced cachexia #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus III GC TOF CH:COLUMN_NAME Restek Rtx-5Sil MS (30m x 0.25mm, 0.25um) CH:SOLVENT_A none CH:SOLVENT_B none CH:FLOW_GRADIENT none CH:FLOW_RATE 1 ml/min CH:COLUMN_TEMPERATURE 50 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus III GC TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS - #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intensity MS_METABOLITE_DATA_START Samples Toxoplasma infected-1 Toxoplasma infected-2 Toxoplasma infected-3 Toxoplasma infected-4 Toxoplasma infected-5 Toxoplasma infected-6 Toxoplasma infected-7 Toxoplasma infected-8 Uninfected-1 Uninfected-2 Uninfected-3 Uninfected-4 Uninfected-5 Uninfected-6 Uninfected-7 Uninfected-8 Factors Factor:Infection Factor:Infection Factor:Infection Factor:Infection Factor:Infection Factor:Infection Factor:Infection Factor:Infection Factor:Uninfection Factor:Uninfection Factor:Uninfection Factor:Uninfection Factor:Uninfection Factor:Uninfection Factor:Uninfection Factor:Uninfection xylulose NIST 2891 4325 3357 2420 4003 3587 1705 7493 3749 4610 3166 1461 2702 3936 2318 1969 xylose 14519 18546 5345 16042 5485 28027 4682 6868 4214 4658 11016 6489 7090 5916 6180 5583 xylitol 2552 1594 3048 2534 3376 1808 4097 2117 2480 3836 2326 630 1426 1342 2419 2783 xanthosine 303 660 617 518 250 618 305 822 399 376 399 393 345 326 328 248 valine 498251 441789 400752 404371 438416 367102 425309 447629 509433 341082 464159 521076 496247 524604 465421 487539 uridine 659 1020 1119 909 648 866 449 868 1060 676 1035 816 1001 697 914 637 uric acid 27068 41516 26971 23582 33540 16974 12565 54416 52543 39743 18163 16792 20976 53430 21374 12756 urea 242879 673834 662836 707147 505153 315110 81878 1390372 648382 670863 394808 134690 186074 258625 175251 677594 uracil 6703 7270 5983 6550 8724 2941 6791 4565 8750 6366 4279 5943 2704 8899 5287 3702 UDP-glucuronic acid 663 707 437 726 403 724 419 1008 1065 903 738 772 338 549 367 517 tyrosine 225619 186421 155073 184713 234883 124490 223003 195527 294283 136708 190027 189632 181622 254452 189535 182466 tryptophan 129181 81459 48340 51497 67272 35171 60422 53179 92196 34557 33894 88345 59082 153311 107017 54182 trehalose 1324 1331 1021 1174 1422 1472 1595 1557 1220 393 769 550 2159 306 514 649 trans-4-hydroxyproline 898 869 772 1207 755 2973 739 1134 962 1789 3695 1435 1356 637 1038 1262 thymine 2498 1896 551 2150 2093 1353 1831 1198 3001 2051 1280 2148 778 3066 2459 746 thymidine 3810 2403 1036 3290 2315 1844 2857 1784 5214 3140 1994 3539 977 5495 3702 900 threonine 112011 103882 96027 117408 92911 74459 106534 105658 86821 65817 81441 91002 72295 82146 97597 92465 threonic acid 4401 5230 4625 7657 6724 7028 3023 8847 4183 7319 4093 3143 6404 6512 3539 3113 threitol 535 704 624 475 1276 1411 631 1042 601 575 514 925 369 730 569 643 taurine 133380 247186 179135 92717 64477 12323 115256 32392 129301 55422 7015 61619 41836 84967 69109 34643 sulfuric acid 3739 3083 6578 1257 630 455 488 310 8643 3688 313 638 1160 2532 1848 355 sucrose 337 298 495 201 434 336 685 390 264 367 103 278 327 304 230 422 succinic acid 1816 1649 1291 2124 2032 1443 1665 2042 3532 2239 3280 3094 3396 3211 3212 3804 stearic acid 236470 206515 212534 167496 252480 300512 213887 298941 273114 184457 235224 209779 177366 193204 251946 192073 squalene 2151 752 920 842 487 3193 633 622 1730 785 630 623 711 716 1372 777 sorbitol 5045 5029 5978 4627 15779 3438 3949 5559 9417 25905 24027 11117 13729 17100 18981 13283 sophorose 71 76 205 287 223 410 232 87 316 64 214 198 151 334 170 177 shikimic acid 670 496 826 970 1268 620 879 438 328 988 1338 1286 390 1759 1959 1085 serine 104217 104500 104367 96882 121467 94056 112174 106628 97699 84926 100618 106816 92647 89475 106210 100621 saccharic acid 2227 1149 2154 1595 2893 3903 2108 1661 1068 2782 1207 1044 2121 2728 1314 1608 ribulose-5-phosphate 761 603 453 237 167 455 339 695 581 537 368 207 311 1612 316 363 ribose-5-phosphate 1055 588 465 294 476 556 411 898 698 1083 476 230 689 1842 383 289 ribose 8122 19291 13454 9963 11562 19078 5223 55733 27184 28724 20325 7771 9277 33160 7926 6076 ribonic acid 727 556 937 921 389 1074 684 1049 587 199 542 659 360 789 228 656 ribitol 931 1412 915 1242 1402 1644 853 1438 1013 1029 714 1136 794 915 1228 681 pyruvic acid 56916 66349 58821 67386 37690 74613 15766 86165 24867 70564 65262 99402 58720 64231 92618 74998 putrescine 1819 2085 1456 891 801 639 1413 2032 905 658 1075 861 895 2602 1432 1068 pseudo uridine 5551 5222 4490 5402 7216 13741 4401 7986 6909 5085 4579 6022 5691 7701 5915 5699 pinitol 747 822 1567 709 1162 4467 1802 808 448 597 143 158 567 886 146 586 phosphoethanolamine 743 309 1143 356 377 964 360 831 478 218 604 377 1185 494 329 261 phosphate 135239 118699 102800 157022 188479 170140 114568 121774 195653 111894 112244 120352 108326 162965 123935 126099 phenylalanine 63439 61289 62796 58296 56267 67317 61311 79666 67424 32292 44826 55140 47946 51464 47448 47455 pelargonic acid 5951 7818 10001 6071 9617 11190 4146 10487 7771 7207 11028 7956 9323 10223 9263 7263 pantothenic acid 1451 942 817 1375 1277 2600 993 1338 821 1561 732 1421 1239 1129 1846 1560 palmitoleic acid 678 351 643 1035 1035 295 455 771 1275 593 963 1103 1153 729 784 1143 palmitic acid 54879 45838 47633 43811 60482 64679 47872 68857 61936 43585 55629 49298 46557 47543 47450 48097 oxoproline 553498 524097 598075 719967 863003 739714 593650 769128 555115 614061 579985 469404 539674 426805 469052 433840 oxalic acid 360 1063 788 1297 1324 751 788 938 899 858 874 1640 858 1063 203 945 orotic acid 1998 1524 1203 1949 2582 2505 1132 1882 2085 1291 1474 1428 1594 1413 1482 1217 ornithine 156457 105132 110210 86230 91065 22129 138732 119449 147790 26232 16094 92833 36908 105914 86622 91593 oleic acid 3161 2310 2389 4696 615 2517 2876 4088 5193 2831 3345 3373 4277 3119 3012 2947 octadecanol 556 824 934 558 457 559 415 906 521 490 359 665 473 577 524 416 N-acetylglycine NIST 970 1872 1916 2072 2398 1996 1824 2629 2119 1618 1855 1805 1867 2779 1379 2491 N-acetyl-D-tryptophan 553 638 414 464 586 896 453 634 777 524 718 824 615 735 818 744 n-acetyl-d-hexosamine 1007 1006 1097 267 1545 542 1018 775 350 1085 1307 1438 1365 1722 1543 1420 N-acetylaspartic acid 406 384 387 475 433 1579 384 617 569 1862 2883 461 710 402 591 876 myristic acid 1186 1047 1360 1259 1413 1724 971 1968 1975 1066 1303 1289 1295 1304 1256 1369 myo-inositol 126866 43962 55314 61982 80278 157808 76832 56416 52333 82562 54469 50829 63259 69498 73462 58594 methionine 58381 51963 51937 57316 53399 47241 61935 64182 59918 39014 49267 57708 50525 53932 58327 56542 methanolphosphate 15142 18188 20312 15063 25649 18138 13907 33649 12570 2237 12376 13995 11869 11811 12274 11113 mannose 71575 67008 67723 98718 127938 101478 8007 117260 80406 77099 68098 73042 83617 86367 72745 75349 maltose 6230 1845 1733 3014 3530 2564 1616 1538 1337 1139 2031 1490 5930 1826 1529 1226 malic acid 9063 9502 5301 7487 8338 4361 7726 3787 26574 27320 30466 22180 22314 16571 22576 36913 maleimide 2053 2426 6169 5185 1983 5192 6048 1961 2710 3887 7827 5237 2162 20308 6782 8206 lyxose 3835 4455 2586 4417 2429 1816 2241 3492 1928 2606 2709 387 4036 614 4358 3038 lyxitol 5137 4984 5380 5260 5909 11522 5838 6390 4313 4617 4905 5440 6698 3143 5861 5517 lysine 157842 124093 96074 96000 106900 63419 115439 158621 150116 62222 81202 137618 115390 281113 164384 120316 linoleic acid 2900 1770 2108 4266 2737 2916 3117 3567 4746 1040 3551 2759 4303 2750 2719 2266 leucine 341595 348106 368416 282094 120676 382375 345009 346472 293121 238548 308475 342812 424745 352852 297647 352032 lauric acid 1829 2044 2649 1941 2831 4239 1692 2679 2864 3039 2420 1979 2584 2139 1890 2542 lactic acid 1347476 1646335 1516499 1532570 1293594 1151535 1345341 1081428 744046 2244987 1544737 1478022 1491790 1157265 1462997 1408015 lactamide 2658 3550 3639 3792 2841 2536 2988 2351 3540 3664 3211 2677 3069 2093 2793 3010 isothreonic acid 1558 1497 1536 2049 2280 4305 1238 2395 1846 1799 1774 1940 2184 2265 2136 2226 isoleucine 242596 221544 218316 240059 225027 186168 212613 226098 235262 134174 240882 266374 235763 257224 234455 284441 isohexonic acid 1494 1522 1658 2218 4195 3034 2801 2328 1599 1980 2664 1954 1565 1772 1920 964 isocitric acid 5881 5006 4380 5769 6970 18735 4880 5915 7517 6095 6518 7154 7625 7306 7286 6979 inositol-4-monophosphate 156 355 204 256 195 298 189 486 457 286 216 233 288 368 239 129 inosine 1313 333 202 622 518 250 201 313 273 177 178 221 510 243 156 220 indole-3-propionic acid 1227 1723 1164 2217 1766 982 1408 744 1208 1629 981 3317 1745 3378 5627 1602 indole-3-lactate 2163 1682 1300 1355 2057 6882 1656 1913 1561 1000 1209 1913 1010 1647 1820 1295 hydroxylamine 299241 343982 298830 299904 353412 263713 269598 455710 345143 215893 212279 312419 216271 286102 298746 226749 hydroxycarbamate NIST 5666 5924 4875 5123 6652 6993 5422 6123 3288 3999 3986 4955 5635 4254 5468 4466 hydrocinnamic acid 7765 10316 8006 9057 10468 5671 4149 6453 4897 4988 6584 7961 5802 6516 5799 7745 homoserine 861 1222 559 777 668 927 931 998 1131 598 679 915 745 770 897 521 histidine 26107 24250 19733 17431 5489 6672 27648 8469 28825 9613 9094 17262 17947 38738 26619 15623 hippuric acid 1492 1612 1476 2854 592 2213 1094 1540 603 639 626 2504 1120 917 1792 648 hexuronic acid 14173 11137 12377 13106 22424 20339 14628 13497 13396 20342 23907 18094 18670 19858 20429 20189 hexitol 2473 888 572 1772 1321 3477 1136 987 757 2062 945 1429 1134 1531 1808 1403 heptadecanoic acid 2243 1968 1871 2102 2023 2788 1862 3086 2983 1812 2567 2125 2369 1807 2202 2101 glycolic acid 14896 8849 9296 11294 16859 10318 11550 18924 12636 10243 12469 10697 12114 12212 8141 8410 glycine 142525 119768 136328 141870 132696 174822 128215 138855 202477 176634 147685 130574 146121 148686 153019 130873 glycerol-alpha-phosphate 16493 9893 8783 12398 5687 6020 8208 9245 10379 8185 6132 13530 8842 18504 14996 9573 glycerol-3-galactoside 490 476 352 829 680 781 568 663 756 707 589 1035 818 764 1094 815 glycerol 188962 172803 163841 294514 253459 195844 215413 255000 227926 224005 277775 281209 329215 277592 250758 291936 glyceric acid 3199 2883 1228 2793 4770 3992 2539 2614 3335 5394 5409 2960 4857 4965 3059 3183 glutaric acid 306 383 241 382 330 496 232 405 289 337 234 688 240 392 525 238 glutamine 113246 98226 87759 48760 64880 11447 98668 131965 53102 2864 6813 54629 29690 102839 76834 31792 glutamic acid 11528 8110 6968 5366 4195 4272 5504 7389 11161 3666 6266 7784 9529 11295 9251 7423 glucose-6-phosphate 821 388 703 272 470 429 254 605 618 853 672 206 512 659 291 283 glucose 229843 182380 290197 243510 192737 220288 271633 278418 199503 314733 582322 305803 461785 270273 327349 430229 fumaric acid 6754 6562 3944 4034 6293 4196 4227 4135 15076 15491 18195 16081 11343 10939 13239 21311 fucose 5285 4702 5155 7730 7151 13969 5633 9195 8007 9780 6584 5356 6599 5918 5768 5747 fructose 6118 6834 5578 4968 5773 4784 5542 7481 4041 4523 4354 4208 4190 4986 4030 3315 ethanolamine 47280 37961 34571 30596 42242 27859 27816 61715 53147 23476 26439 30279 32097 39950 38289 29860 erythronic acid lactone 750 1270 1130 1134 1511 736 1346 880 1045 804 1188 1198 694 614 1347 1198 erythritol 2672 3450 2587 2985 3184 6292 2362 4316 3006 3169 3149 3524 3696 3489 3666 3810 epsilon-caprolactam 15411 12695 13159 4474 14279 7036 8695 26544 7971 3566 3148 13710 7042 5058 8593 9411 dihydroxyacetone 13738 16617 11924 13156 3409 3900 10220 2964 5794 9416 4268 13542 1592 8582 12518 13211 dehydroascorbic acid 20471 19017 22204 7590 32701 18500 19809 11838 14552 21612 25777 27501 19656 17482 25938 26585 cystine 2712 970 522 908 888 989 1322 1302 1166 826 708 1317 935 2557 2930 1621 cysteine 3400 2338 2321 3284 1165 1379 3525 906 3637 1598 1238 3991 3187 3659 4758 3610 creatinine 3586 4095 1916 2824 1061 1438 2449 1716 5557 2757 3909 4296 2756 8257 6602 4646 conduritol-beta-epoxide 1450 1360 2095 2255 1491 5509 3084 2238 958 641 2266 1798 2122 1721 1881 1624 citrulline 6980 5758 2613 5081 7167 4102 4435 6503 10542 2590 2745 5208 3478 7044 4064 3622 citric acid 268394 214393 184041 263475 314739 908338 209579 303415 410886 253289 323299 316691 349352 353929 310312 310148 cholesterol 1897 1446 2835 1575 1272 729 1987 2328 5183 1128 1969 1892 2487 3386 1903 3615 capric acid 462 594 559 478 698 710 506 703 923 513 574 766 959 581 547 563 beta-alanine 41956 46207 44446 37050 32408 36648 40356 64005 48712 20605 29763 43607 33540 48162 39258 36834 benzoic acid 7044 7537 6943 9614 9272 8372 5439 8533 6595 11973 7775 7493 8165 13388 8278 6975 behenic acid 1478 1407 2433 1853 1953 1935 1970 1599 1350 1765 1722 1963 1685 1161 1688 1161 aspartic acid 8849 7999 8574 6138 5059 4809 6509 6827 8869 6502 4653 5422 6530 5434 5878 4146 asparagine 6338 5204 5965 4975 3819 3660 5545 6515 4698 3386 4084 4778 5076 3875 5520 5167 arachidonic acid 1747 1784 2306 1451 2124 2926 2306 3349 2301 767 1803 1604 1968 1805 2067 1556 arachidic acid 2216 2023 1750 1607 2340 2724 2045 2805 2829 2320 2260 1880 1730 1676 2294 1768 aminomalonate 606 581 513 876 907 835 589 958 768 852 501 938 647 1097 1026 633 alpha-ketoglutarate 6784 4482 3096 3960 5239 5535 2700 6056 19678 10879 16760 12978 14490 15954 13131 14431 alpha-aminoadipic acid 2162 1858 1804 1802 2154 3265 2400 1729 1812 1676 2162 2699 3766 1757 3091 3229 allantoic acid 11128 7995 1636 2098 1472 1113 4764 1488 6682 880 518 774 716 22517 2006 3142 alanine 721257 809086 1112306 876031 869495 745649 1264872 552692 613098 848919 829393 797508 801134 557976 797010 1034425 adenosine-5-monophosphate 446 165 298 174 277 229 125 327 289 160 185 177 340 133 205 149 adenosine 2504 1069 520 927 1164 213 453 503 209 239 333 382 918 319 330 454 aconitic acid 1233 987 835 1189 1173 3898 1059 1541 2373 1214 1887 1649 1320 1851 1468 1308 5-methoxytryptamine 4576 1028 211 266 284 379 424 176 483 130 344 439 214 1454 513 330 3-hydroxypropionic acid 2276 2628 1787 1925 2536 2870 2092 2267 3354 2036 2142 2271 2968 2524 2399 1590 3-hydroxybutyric acid 43729 71413 54916 73474 76359 53161 63591 67251 448047 56999 118533 69400 88625 164164 71093 67191 3-hydroxy-3-methylglutaric acid 164 377 196 315 312 408 119 209 355 201 202 102 192 525 135 140 3-aminoisobutyric acid 6528 6943 8818 7162 4207 8292 6576 8682 9090 6566 7551 6253 6899 4890 5249 7392 3,6-anhydro-D-galactose 829 911 976 816 1334 860 704 1074 1006 1295 1441 1049 1234 1251 769 775 2-ketoisocaproic acid 1535 1116 874 1670 1641 937 1234 1273 2662 1991 2586 2746 2117 5094 3456 2869 2-ketoglucose dimethylacetal NIST 888 974 274 227 905 630 557 802 568 775 307 458 1283 512 522 481 2-hydroxyglutaric acid 867 459 438 582 631 571 469 490 1517 1134 1466 2046 1448 1598 1616 1568 2-hydroxybutanoic acid 10567 17260 13120 14763 11309 6753 15428 10205 47956 15332 21750 18020 18580 27796 16990 18489 2-deoxytetronic acid 2876 3015 3184 3015 5305 5316 2883 4146 2367 1431 1971 1865 1817 2026 1913 1831 2-aminobutyric acid 11751 20747 15416 47894 14175 15792 28466 19329 55931 33065 9681 16781 16298 15229 8614 10765 2,3-dihydroxybutanoic acid NIST 978 1025 708 1140 1444 1727 571 1257 2055 639 725 1100 1547 1387 1119 642 1-methylgalactose NIST 5297 10317 13000 12669 13782 39271 9926 12918 16316 78878 24270 17800 22230 24777 18695 19210 135260 1410 1533 1649 2334 1589 1189 1578 1858 1113 653 736 982 1001 961 1007 860 17252 1259 1730 1594 1505 1298 1186 1371 1694 1044 638 889 865 392 1021 1046 940 1981 12306 10077 8420 13394 11515 17367 5573 12565 18308 15400 16172 21314 24842 18891 18720 19776 4746 1095 1116 1073 1475 1434 1022 1189 1337 1085 609 732 850 902 776 901 517 47170 1460 1423 1349 1236 1890 689 1093 1474 1369 443 675 502 338 661 542 409 2061 5738 6810 6943 5585 6864 7482 5970 7771 3496 6251 2512 5989 2645 4668 5551 2960 210343 675 983 860 802 412 1427 217 1156 1875 1064 1612 1303 1180 2248 1598 1414 110820 433 1026 1696 1646 3070 2967 1672 2574 887 714 729 770 666 609 445 777 319248 10567 17260 7104 9244 13728 8947 15428 14311 57809 19287 27731 22045 23615 33281 20542 23333 103821 1925 1738 1546 4301 2586 2769 1994 3182 2033 1195 1480 1281 1352 1291 1057 1205 103837 479 350 389 397 408 570 356 487 434 520 733 477 683 801 525 749 20903 7580 8689 11566 10930 5407 10219 8202 10715 7808 6588 5361 7273 6191 6807 6452 6706 250581 1498 1407 1819 1536 1685 457 1379 1306 1096 857 599 1128 789 1050 801 836 320847 1491 1308 1604 1459 3411 1245 1660 1850 770 795 818 1262 913 663 1211 1312 121385 684 1100 540 718 786 1061 658 753 561 783 344 664 509 620 388 376 250805 286 304 244 393 324 317 346 110 227 85 97 215 211 255 224 187 210363 3168 3556 2229 1776 3341 1260 1824 2637 2851 786 995 1523 1229 1697 1380 1307 5346 6995 8581 5905 5329 7014 6894 5835 9155 5504 5048 4570 6702 5074 4803 6782 5298 340685 1360 1475 1525 1791 1571 1699 982 1758 1702 1380 888 1028 882 1363 1073 822 20902 7765 10316 10243 6574 10468 5671 5983 6453 3099 4988 4400 7961 4638 6516 3413 7745 23635 10728 12408 12029 8313 13054 16010 9821 16404 11566 8505 8055 10361 10642 8768 9602 8441 239311 7572 8760 8218 7639 9098 8262 7225 11806 8325 5882 5657 7776 6897 7611 7177 7038 1875 4600 6542 5470 5246 5904 7967 4266 9167 6076 4593 4141 4619 3460 4236 5140 3287 239325 3841 3210 3136 3004 3890 3720 2758 4662 3210 2856 2842 3194 2717 3117 2820 2884 4721 671 842 770 1032 1142 619 885 1346 553 555 749 567 603 1034 557 573 3143 2806 2857 1950 1425 7197 841 2771 2747 1498 338 753 1247 1116 1506 1169 1191 117050 366 354 374 495 256 442 181 318 452 495 355 620 549 552 1189 473 6376 479 708 756 1206 1532 1540 967 1845 372 833 411 577 677 912 1028 513 3182 593 514 638 296 1251 654 1186 495 391 496 451 378 389 410 356 418 133298 2369 2687 1772 2810 3280 468 2210 5972 1120 864 1348 1653 1170 1280 1874 1273 340675 9912 11106 10894 10772 12039 13666 9727 16097 11286 9154 10079 10579 9318 8983 9524 9643 5930 1570 2400 1584 1584 1186 1361 1971 744 1571 1629 1473 4542 2398 2523 4052 2713 341259 4673 6033 6760 6081 5695 3695 6990 7091 5838 5206 5332 316 5249 4443 2133 3090 41808 1222 1045 1389 978 1580 1458 1192 1706 1325 1060 765 1084 909 1009 1077 1239 119023 1221 1917 1173 1531 285 1367 1199 2059 1080 970 443 1097 953 912 672 617 110355 3776 4025 3950 5085 4223 4597 3368 5962 4105 2690 2736 3954 3886 3885 3604 3481 31408 24922 27557 31044 20250 35585 43338 22665 39467 30591 19959 18343 26177 22215 20640 23020 23053 321061 4967 3125 10805 37327 10738 5212 20746 6369 9745 17529 31854 18769 31211 32336 39731 19122 1771 1491 931 896 1279 3741 2304 1092 1955 1203 526 757 1321 997 628 973 706 317456 12765 12546 10393 8816 24164 5699 13421 13685 10496 3386 5746 8017 8868 9745 8739 8051 307 78548 83915 65928 77099 78776 26878 84923 98797 101365 79698 73061 93951 100418 95925 97628 119944 31359 4150 4034 4481 2118 3151 3307 3118 3339 3353 2270 2919 2661 2310 2670 2774 3257 321062 9423 10653 6118 7269 17177 5863 8164 10891 4734 4677 5182 7624 5114 7634 8373 6729 228133 1411 1073 739 1179 732 1724 1296 1648 620 485 1437 460 679 1222 826 817 204741 8925 10863 10996 10060 11905 10241 9147 16425 9339 5939 7919 10317 8192 9499 9460 10169 782 1958 2139 3063 6645 1477 2638 1073 2846 831 1162 1261 1952 1429 1110 1629 1289 322371 4676 7054 4984 3461 4515 3361 4081 8507 3565 640 1752 3738 3659 5350 3703 3634 170069 20533 17522 15176 20506 19258 45210 12976 23388 42927 32265 29319 30741 28251 22540 29568 30052 210313 3561 2320 2361 3713 4493 2610 5678 3064 3507 2860 3378 2000 2170 1757 1705 2035 250811 13528 13259 14452 18629 22497 21715 11648 21378 16630 15179 6915 14775 15139 10012 13857 10792 3232 739 695 1430 529 1351 1145 1320 1323 452 873 895 1132 860 676 485 568 241714 646 483 386 347 605 734 359 750 704 227 251 430 397 312 363 258 3381 709 1078 1703 829 906 715 1344 817 805 1704 1579 1649 807 1403 1761 1515 4929 483 475 931 848 552 751 603 689 565 652 1414 1163 641 2344 1030 1061 239368 2698 3140 2289 2598 3270 2286 1894 4236 2919 1450 1843 2093 2008 2660 2462 1843 130478 3042 3290 3379 2997 3879 4047 2765 4809 3352 2889 3026 3274 2859 2866 2762 3080 110613 1299 1160 536 850 1467 298 1246 742 796 659 310 461 601 797 652 768 210712 853 574 553 571 431 334 505 412 459 420 516 495 361 280 365 325 340673 3121 3330 3253 2890 3823 3857 2675 4749 3307 2777 2913 3236 2750 2932 2837 3014 326263 576 542 488 767 1064 761 519 584 832 308 409 347 375 694 380 460 341113 124361 143503 129173 136596 161574 160500 117935 195878 150988 126229 129035 132874 117701 118630 117530 120769 18488 1028 973 857 775 1639 902 1393 1069 480 824 477 813 971 645 1407 702 4708 234 230 200 144 261 665 244 226 208 207 142 151 166 187 126 139 215929 3507 4011 3822 3852 4897 4788 3466 6334 4146 3547 3539 3944 3356 3490 3603 3706 239312 3513 4437 5566 4772 1775 16647 3551 3643 3671 2731 1878 2077 1618 1551 2630 2717 88583 8126 3771 4931 6828 7100 6642 8455 9096 3399 7408 5325 6436 4923 3748 6089 5723 1909 667 785 778 1203 1227 784 577 1053 741 654 691 391 914 530 615 931 133605 19849 25655 25916 20780 35698 30100 24301 36660 28617 18619 29004 19380 24658 19589 19198 19354 87756 18125 18841 14537 17212 10307 15763 16395 23468 12769 15617 17075 15356 12805 12234 12657 14460 193448 949 1306 926 951 1293 1108 659 1094 869 1471 1198 1124 958 1383 1601 1423 237709 4208 7061 5487 8744 3109 5107 5767 3061 4568 5500 4106 2932 5081 1858 2215 4118 340661 10711 13205 13988 12102 11834 13022 10997 20279 12155 1588 9740 12590 12814 11196 10699 11152 341341 867 2265 1563 1074 2220 1108 1852 1269 1491 922 1038 813 926 1309 1686 925 7409 550 1422 978 783 1193 853 765 834 510 455 788 934 612 811 721 923 41833 1881 3492 3355 1948 2822 2951 1964 3598 2030 2421 2752 2468 1791 1935 2230 2453 22863 5669 6993 6445 4899 3255 3571 3125 4566 6593 3902 2967 3792 3562 1370 2952 3177 241374 1379 1498 1650 937 635 1178 1318 1268 1571 791 788 894 947 900 1090 862 209178 24692 28625 28005 26425 34028 33072 24298 42833 28103 24783 26151 28863 25633 25452 26084 25961 239316 7898 8877 8820 8197 11158 11103 7057 13608 8506 7871 7994 8809 7858 8166 8048 8778 209175 1029041 1182662 1159977 1097577 1439532 1467082 982792 1832402 1161034 1034900 1116800 1200518 1060892 1049537 1046781 1115629 17233 1077 1359 1088 1091 2822 1886 830 1425 1107 1631 1189 821 1316 542 868 579 209688 101697 67848 76654 73297 72858 76841 86084 133374 73234 65213 62064 77469 72969 70629 82216 77011 253052 6189 4440 6513 7667 9240 8824 5385 8656 6067 7478 6153 6942 6111 4985 3453 5717 137 42320 51875 42892 41615 53630 55037 40736 67931 53666 38447 44645 46118 39377 43741 39588 40913 104918 1081 807 1133 503 597 437 627 721 408 602 462 337 991 550 415 640 106936 33425 32415 14759 21559 92069 28255 21364 60123 26305 12663 16308 24549 27794 28939 25484 21352 31357 2175 2346 1593 2791 2729 2334 1853 2958 2261 1757 1927 1773 2843 1901 1889 1658 2674 601 482 349 553 2269 837 508 1002 379 378 529 481 459 626 529 393 31695 144 233 446 235 410 435 248 302 186 279 259 188 279 293 268 144 458 1848 1012 927 1085 1260 490 1319 1625 1861 537 1539 1220 1637 2664 2287 1302 124353 281 512 425 820 798 589 416 440 754 405 241 198 305 494 410 337 3228 12637 4793 1630 8221 2808 4941 10714 6120 4359 4741 1371 5032 5771 4763 4655 3751 49400 3044 14791 2987 1954 4208 3023 2177 1928 2621 1393 1628 2540 2078 1390 2237 1729 1700 1890 2168 2235 1981 2100 2586 1626 3271 2209 1991 2049 2077 1900 1749 1764 1882 209685 2604 3044 2355 2417 3231 2653 2310 3761 2807 2258 1943 2817 2645 2619 2440 2361 124442 95 342 214 129 240 607 57 567 230 97 201 238 146 175 96 160 16794 1768 1542 2724 2714 2901 2377 2938 3375 19352 2930 5827 2537 4930 1630 2317 4586 3183 59482 7805 62504 7347 35005 8724 54522 9123 65145 3850 10902 4131 7971 9386 8754 2886 107065 544 1038 826 932 1124 872 1118 1121 645 1032 753 866 878 809 845 829 84116 1447 2117 2186 2922 875 2360 2084 1399 1642 1050 1190 2292 1479 1475 1156 2007 42007 223 1076 561 149 470 596 937 622 1166 94 529 1075 363 2152 1256 840 217691 2276 1985 2465 3248 2536 2870 1560 2932 2071 2695 2916 2851 2968 3332 2399 3333 209176 244498 281540 166897 181870 784558 290269 175395 325013 277120 226334 171355 213155 208734 237437 166436 154636 219478 10701 10714 6138 9475 17199 14725 7013 22461 14511 5978 6549 5977 11369 12334 6010 10728 240085 15721 18016 16237 14959 15863 16026 14472 27531 14327 4782 12098 19450 14286 17189 14794 18059 230854 1920 2149 1858 1460 2792 1408 2149 1709 1661 1834 2763 4325 317 4336 3231 2462 22423 17579 16102 10622 18448 22396 9995 11586 12556 15178 12945 7915 17939 7767 14346 13086 8010 133778 3122 3148 1339 3646 12374 2857 2815 3870 1397 1596 3487 3061 1406 2900 3644 2368 209686 20429 23254 20748 14594 16756 15731 20678 39560 22250 6973 11199 22735 16216 20244 18659 17437 215853 2488 2340 4313 5571 2280 4343 2447 1957 3156 2714 4753 3246 1924 15063 4269 7016 322429 1257 1053 1032 1080 140 823 553 1344 816 354 381 784 746 833 1051 624 236816 8592 9474 5669 7075 21124 4912 7137 7269 8279 5919 3481 8140 4977 8699 7562 4083 209177 710668 775290 736889 586959 660228 627947 675299 1398193 699526 298543 484875 793185 583110 795737 662678 732621 17651 425 514 512 387 569 529 518 574 391 415 495 477 374 575 521 439 239322 4835 5830 2811 2920 11140 2367 3398 6178 4618 1873 2114 2900 3267 7581 1904 2795 592 1422 2346 2304 1634 800 1887 1330 3503 2063 713 1021 599 1857 1705 2024 1629 241312 998 1547 1173 1075 2560 1213 1392 1410 1463 745 753 1630 850 1872 867 782 110328 700 496 754 892 1541 1544 1103 1214 538 1158 1193 894 549 634 926 692 317497 1434 1405 754 732 2512 560 956 2345 1148 665 547 663 961 1631 1275 873 62250 2847 2426 6169 6532 1983 5192 5230 1961 2710 3887 5496 5237 2162 24331 4993 9690 237287 4769 5284 3344 4094 12054 3166 3770 4342 5545 3539 2516 4274 3036 4725 3858 2573 2039 2089 3321 1934 2533 1648 2181 1829 2980 4188 1369 1892 1498 1327 1914 1218 1141 172624 21435 25531 25639 23356 37206 30476 20279 37343 23927 22365 23129 24583 27087 21864 26283 27902 189321 45842 52466 70466 62967 84967 80001 44439 86446 52845 48027 66557 58526 63875 64532 49562 60595 43580 951 1357 1784 1517 4630 1171 1167 1587 1104 1319 1402 1593 1066 1245 1532 829 250544 4240 5830 2811 2920 9599 2367 3398 8181 4618 1873 2114 4319 3267 6857 4364 816 41811 930 710 983 809 1211 1315 568 1390 993 884 651 882 647 800 834 1109 31572 408 592 424 426 215 781 335 426 756 266 293 316 199 416 214 330 111791 9485 10615 9993 9537 11533 11803 8992 16271 10455 9097 12560 10519 8875 9270 9618 9077 31223 5016 2504 2297 2251 1676 1552 1768 2360 5730 1856 2046 2885 2526 4644 3495 1983 62 15071 17429 12719 12683 14687 9813 4030 20842 10347 12550 10886 14596 9067 9560 13748 9067 43100 2222 1898 1716 721 1168 1270 989 1463 2231 3019 1969 1336 2085 1020 1105 1349 47492 939 704 880 1164 1452 1308 644 1619 994 792 805 1013 868 1159 1001 897 204994 496 628 582 767 612 829 585 771 809 1132 785 641 1139 525 633 481 1878 5266 5075 5379 2965 5789 6301 4359 7598 5021 4913 524 5573 4797 6034 4586 4496 1912 607 654 707 712 960 732 710 1607 966 664 662 681 607 701 712 609 253506 2637 2323 1082 4757 9976 3540 3018 3749 1396 2845 4298 2435 1834 2263 4626 2322 236822 10462 12242 8909 12375 59819 17314 10147 14945 8590 8999 16005 13325 10883 11038 14165 10164 329442 38288 43139 35761 27788 31422 30180 36477 71596 38204 12626 22311 42456 25730 47130 35392 35796 39 3996 5820 5813 5878 7085 7368 4898 6942 5929 5039 5466 5220 5889 5445 5529 5679 41880 8872 9392 7943 6027 7029 6245 8299 16279 8265 1816 4583 9911 6016 10534 7834 8014 183433 56173 65652 56470 50633 66892 65135 53480 106945 63787 58160 53349 72725 50919 50945 61948 50383 107077 83850 79478 64366 62576 86087 76841 72555 111805 86348 55504 52442 65606 72969 85077 82216 77011 17664 3549 3234 2008 2064 2739 1743 2110 3486 2267 1908 1900 2389 3559 1310 2694 1990 133943 1571 1307 1560 1398 4735 3286 974 2892 1567 2252 2366 1970 1791 1009 1027 1735 4541 1768 2333 3356 1357 4191 2910 1290 4230 1807 3740 7090 2826 6695 767 2317 3443 3204 3091 3348 2157 2790 14293 5748 2812 5516 2697 2496 4732 2925 3728 4073 4886 2499 334150 21874 25810 23523 20311 26076 29462 20599 26841 27513 23141 21850 25755 20342 21444 19828 22778 107237 840 6278 8715 12986 9274 10695 13528 10996 10820 10056 5547 9193 7482 5432 6209 5714 87769 2714 3070 1212 1592 3614 2129 1954 3112 3100 1496 1180 1995 2043 2841 2391 1382 100343 233 292 201 326 409 161 241 402 304 219 278 357 265 125 239 157 10962 2081 2561 2225 1398 3351 1163 1187 2247 2052 1465 1192 1531 1444 2612 2183 1289 17068 2009 3080 1053 2577 2427 1226 2394 1518 2357 2267 1071 2241 792 1871 2159 897 33282 4907 4418 4649 4145 5549 12085 4620 5918 3082 4670 3028 5652 5882 6520 5114 4609 104362 1333 765 676 964 1854 1161 755 1334 35467 644 847 800 763 1159 707 969 490 74128 82431 77836 53894 116842 188109 67194 107428 80389 65931 60632 89431 82564 121738 67709 75740 4531 509 965 650 678 1416 532 648 855 1030 124 504 1027 470 764 652 565 210590 748 930 335 784 1037 382 368 590 1042 311 642 923 590 1089 779 767 84323 3531 3496 2527 3187 5593 4969 1881 5519 21363 2182 2202 3396 2914 4678 2789 8321 104364 1012 769 760 901 684 825 753 965 8115 501 829 1117 516 826 641 826 32247 482 706 560 901 1639 2114 366 831 665 866 893 796 598 653 872 660 253514 980 3240 2185 4055 11541 4173 959 1606 436 4603 4151 2271 2362 1007 3477 691 239302 11851 26417 21088 18409 21421 24452 16326 28211 24639 27551 17872 11813 17371 15657 17215 17131 161878 1301 2058 782 1718 7513 831 1485 843 1803 1727 486 2006 656 1661 1680 570 87822 4231 1873 3939 6400 11796 3045 1574 4855 5288 8391 7336 2490 6022 6551 8635 3102 237267 4104 3140 4195 4855 4220 7138 2960 5634 4140 12828 6908 4727 4128 3872 3699 4455 1996 1569 1070 1382 1422 2225 1807 1265 1798 1906 1473 778 1416 1408 1632 1135 1543 6405 636 475 367 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4899 6062 2079 6385 4988 5319 4396 5391 168762 2729 2452 2770 1433 3977 1397 2802 3552 2708 2759 2708 2009 2449 2069 2211 2080 1064 3259 3159 4826 4307 16034 3754 2415 4682 2970 2074 4632 3522 4580 4285 4375 5929 341114 94781 105841 217748 179008 32725 115009 115957 38199 168384 137527 89851 77227 63227 46172 61855 90922 172625 17836 27346 31532 30593 6470 27097 25146 41880 29188 23766 33065 40382 30994 10566 28045 43286 14736 2353 1773 1602 2481 2202 5481 1160 1581 1297 2811 3183 2430 2938 3637 2811 2766 330645 2616 2514 676 3187 5593 6629 1275 5519 25275 2182 2202 3396 2914 4678 2789 2178 1699 871 856 670 848 1182 958 499 738 680 417 654 1026 824 703 908 848 4609 2820 2824 2783 2541 3796 3301 2473 3756 3135 2652 3903 2959 3448 3080 3129 3277 31340 1023 1540 1120 965 1765 2123 1327 1156 2222 2370 1417 1097 1142 1994 1094 1073 107882 5240 2270 1294 6971 2296 4607 4215 1152 3118 2143 2956 2639 942 5958 3825 1212 20297 949 325 275 276 827 267 207 926 545 598 187 367 244 402 649 327 473 2866 1328 2394 1511 4774 2642 2288 2398 2677 1585 2198 1953 1610 2830 2268 2777 31460 2365 2527 1430 3285 2703 3154 2103 3402 2016 2945 2335 3436 2093 1453 2979 1874 4723 545 500 850 805 738 351 642 784 839 538 686 498 381 625 614 616 321130 2437 2695 2037 3062 3632 2836 1719 4189 2856 4856 2362 2435 1632 2009 1792 2229 6646 797 655 793 1260 1395 760 1019 1005 921 632 1052 1162 1093 594 741 861 84213 1932 2675 2753 5608 5989 7461 2948 4167 998 4446 6496 4958 3078 1183 1899 5280 117769 1897 1446 2523 1575 1847 2074 1644 2328 2029 1128 1117 1892 2835 2968 1903 3023 134 20332 688 3552 615 411 2475 595 973 4277 1004 711 381 3763 2685 2592 1566 146242 669 905 676 926 1256 1299 672 924 913 1320 607 659 827 1612 1024 1117 146295 345 286 304 313 170 430 432 371 426 246 328 353 381 401 300 402 251709 991 1226 1227 1000 1017 1082 1440 2032 1920 1008 1343 1345 1313 1266 1376 1217 340667 1951 2633 4665 4908 5456 13959 2703 4251 4999 11227 9879 3744 10063 1347 3067 5170 111821 2173 2593 2307 2567 1338 1074 1931 2104 2080 1495 2386 1724 2365 1177 1722 2018 121002 1305 1049 1499 1234 2155 2348 739 2070 1702 1713 887 1356 1187 1192 1381 1902 100912 47280 45792 42048 36574 33234 37110 34456 75504 65453 28947 31615 38382 39862 50059 32923 36157 91852 298 195 585 1316 968 649 652 588 414 291 329 783 449 253 468 1439 321142 2275 1815 891 1950 3601 1240 1740 1373 1679 2144 1179 1953 871 2148 1805 1675 84390 1827 2046 2127 2206 1905 3842 2181 2455 2674 2498 2518 2379 2553 2529 1787 2712 210272 29735 28731 21831 32829 65078 12751 30417 20753 30121 38165 33003 40019 25685 35618 40761 23336 170268 1354 908 256 221 278 414 842 342 973 223 295 1213 143 939 1044 639 573 2234 898 3585 1700 1612 885 2836 781 2237 670 644 2421 2803 2163 1679 4111 97753 1441 1678 2448 1937 2017 2832 1592 1408 2133 1870 1581 1644 2163 1218 1429 2395 62563 939 723 455 492 880 1027 654 816 905 926 898 868 621 843 641 632 253093 711 638 414 642 1895 789 612 487 384 679 956 499 723 657 1044 517 239314 1797 2203 2043 1954 3023 2653 2245 1987 2381 1429 2857 1825 2112 2125 1967 2385 3029 387 381 352 219 2492 363 180 689 946 301 1244 327 218 361 354 130 3214 1843 2028 1790 1825 7526 1884 2031 1865 1867 2729 1548 2375 2794 2013 2291 2412 2037 566 763 146 106 242 188 182 208 320 72 152 157 96 803 230 122 210714 9554 9694 7994 5880 7331 10699 8358 5854 8250 2951 8556 10377 3974 13220 7780 5190 328907 670 314 370 305 360 319 285 402 695 529 255 264 287 241 699 361 325221 4873 838 3810 3033 3487 5928 3443 6891 7303 3447 2017 5075 5593 5642 2973 3490 657 3549 2573 2008 2064 2739 2294 1681 4389 2790 1908 2297 2389 2506 3438 2694 1990 129850 4112 3979 3954 3657 2519 3625 3329 4688 3346 1404 2908 4372 5052 4323 4039 2793 210239 5432 4471 5746 6649 5830 7001 6286 6607 10300 2370 7556 5695 5740 10011 3057 6965 124881 585 571 442 685 239 715 676 597 521 562 629 540 214 467 701 617 17250 3936 5836 1017 774 4578 623 656 1054 1094 568 832 1138 587 8271 868 1066 1684 177 57 187 205 339 152 280 127 243 177 186 195 186 364 168 139 5837 4661 3880 3613 5287 15067 4852 3744 3961 8258 10873 6845 4912 5444 4446 5132 4429 327590 1797 2203 1359 1954 3023 2653 1302 3709 1575 1940 2857 2372 2112 2125 1621 2385 103102 59482 65039 62504 7396 61637 6282 54522 101707 65145 58939 61982 64494 47203 61239 47404 46662 34124 302 364 354 230 358 556 257 386 362 127 236 586 374 400 388 519 11353 552 568 355 423 561 1183 341 526 648 415 537 476 509 630 452 561 448 1240 1978 875 946 5278 2179 800 1654 2362 1828 1002 1969 1478 1730 1644 1426 124454 1067 1345 1143 1397 1333 1301 974 665 1433 815 811 1183 1047 1832 1660 903 4937 737 823 2255 800 1619 2458 838 3297 2705 525 2059 481 1890 1216 677 2021 99868 851 728 652 652 594 837 435 787 1447 435 549 625 691 851 415 855 209171 5290760 6195663 3286844 3328319 3245661 2687485 5295458 8823984 3345162 5652538 5715711 2577977 5507923 2010511 5459025 5561230 240058 593 868 810 740 625 1082 750 1320 1065 997 899 533 829 695 770 736 229167 434 470 793 456 891 556 621 988 1117 353 743 999 193 490 869 787 4901 1932 2016 3497 1936 2958 7989 3735 2298 1334 2046 2942 4820 1219 8358 5408 2916 124346 349 303 399 237 582 456 335 776 770 410 348 293 368 514 233 313 209167 2325 1560 1639 3121 2384 3689 1924 3034 3657 1825 2539 2412 2800 2423 2380 2329 110343 536 523 552 460 504 504 441 556 586 523 258 535 287 1185 499 416 31554 1999 1189 763 872 626 413 1067 692 1585 333 685 1071 395 957 1169 967 106629 1552 856 4042 746 855 4837 822 1729 2110 798 1155 752 8916 768 1390 1833 341266 803 1107 699 1166 509 3109 744 597 1284 2698 2567 717 902 507 415 508 209677 802 759 467 899 1800 365 842 492 615 1011 758 1015 662 759 796 481 43734 939 1025 880 1164 1452 778 644 979 994 1412 805 1013 868 665 1001 897 41892 526 600 439 344 451 496 467 483 924 411 341 305 525 363 256 544 889 1022396 1156745 1404225 1167202 291674 1506425 1049732 2045408 1126443 1070278 1203585 1294319 1134459 1060775 1117971 1330864 34083 424 592 381 568 338 646 264 642 358 528 437 535 406 404 417 663 209671 5543 6013 5311 7211 7251 10792 4438 11172 5036 9712 5841 6157 6206 10982 6346 5585 10176 1460 791 1386 1005 1244 3223 669 1797 1728 966 1189 944 2272 1781 1023 1154 111822 442 737 359 330 344 372 269 674 468 644 411 325 433 791 328 259 2044 1461 1008 455 735 555 314 420 926 545 598 777 367 558 1859 437 406 62263 737 1174 1318 697 960 1390 595 3008 1260 1915 1610 990 1326 494 689 1150 168 4586 657 1583 400 579 1715 668 929 2481 1696 559 608 3217 765 1876 751 26899 3121 3516 3016 3302 4414 3287 2781 4866 3319 3066 3825 3765 3445 3550 3772 3186 341265 942 1151 1225 1507 1971 2283 1054 1037 2108 2096 2029 726 1555 563 1003 706 110417 2534 2745 1908 1590 2531 3475 2178 3375 2704 2003 1627 2145 2452 3276 3547 2164 2900 18196 11555 15308 21491 12795 10866 17678 23248 23563 7507 7777 17945 21242 17773 18927 13046 5691 2899 2841 2163 2382 2774 2096 1962 5584 2384 3296 2256 2664 2188 4637 2686 3131 102662 3063 3877 4195 4855 6094 7138 3761 7573 3364 12828 5604 3905 4128 3872 3699 4455 316396 4104 3877 4195 4855 6094 7138 3761 7573 4140 12828 6908 4727 3138 3872 3699 3582 54 1333 1104 1168 983 1714 864 1015 1147 698 1073 1153 1236 1343 1203 1374 1358 131618 223 182 503 569 311 564 271 228 496 301 308 240 384 714 193 286 1704 406 1697 910 771 7839 280 440 6729 6804 113 7031 1374 850 2502 1140 479 134312 5019 5439 4724 4353 5871 4436 4478 7447 5468 4074 5155 5268 6241 5309 5076 4867 109401 5270 7118 7130 7240 4269 1294 7128 7126 4829 4378 6908 7488 5596 4339 7077 6505 21683 2503 1783 1902 1588 3285 2349 1309 2944 1823 2886 2410 2188 1833 2194 2354 2120 102624 5432 5311 8092 9099 6631 14316 3937 6466 8400 9926 9596 7016 10248 2025 4280 7056 4543 6446 4045 7969 6587 8761 8900 6330 12631 8412 7879 18287 2050 12533 8990 2090 515 17144 1036 553 768 609 4600 2100 557 1896 2773 1069 1059 1177 1274 2050 1306 1584 41682 589 527 717 361 1441 594 815 483 1078 687 531 469 602 593 789 757 4976 61785 90065 123937 52467 18411 154257 71572 131383 127610 88566 96612 83075 97041 64866 52202 94159 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name xylulose NIST xylose xylitol xanthosine valine uridine uric acid urea uracil UDP-glucuronic acid tyrosine tryptophan trehalose trans-4-hydroxyproline thymine thymidine threonine threonic acid threitol taurine sulfuric acid sucrose succinic acid stearic acid squalene sorbitol sophorose shikimic acid serine saccharic acid ribulose-5-phosphate ribose-5-phosphate ribose ribonic acid ribitol pyruvic acid putrescine pseudo uridine pinitol phosphoethanolamine phosphate phenylalanine pelargonic acid pantothenic acid palmitoleic acid palmitic acid oxoproline oxalic acid orotic acid ornithine oleic acid octadecanol N-acetylglycine NIST N-acetyl-D-tryptophan n-acetyl-d-hexosamine N-acetylaspartic acid myristic acid myo-inositol methionine methanolphosphate mannose maltose malic acid maleimide lyxose lyxitol lysine linoleic acid leucine lauric acid lactic acid lactamide isothreonic acid isoleucine isohexonic acid isocitric acid inositol-4-monophosphate inosine indole-3-propionic acid indole-3-lactate hydroxylamine hydroxycarbamate NIST hydrocinnamic acid homoserine histidine hippuric acid hexuronic acid hexitol heptadecanoic acid glycolic acid glycine glycerol-alpha-phosphate glycerol-3-galactoside glycerol glyceric acid glutaric acid glutamine glutamic acid glucose-6-phosphate glucose fumaric acid fucose fructose ethanolamine erythronic acid lactone erythritol epsilon-caprolactam dihydroxyacetone dehydroascorbic acid cystine cysteine creatinine conduritol-beta-epoxide citrulline citric acid cholesterol capric acid beta-alanine benzoic acid behenic acid aspartic acid asparagine arachidonic acid arachidic acid aminomalonate alpha-ketoglutarate alpha-aminoadipic acid allantoic acid alanine adenosine-5-monophosphate adenosine aconitic acid 5-methoxytryptamine 3-hydroxypropionic acid 3-hydroxybutyric acid 3-hydroxy-3-methylglutaric acid 3-aminoisobutyric acid 3,6-anhydro-D-galactose 2-ketoisocaproic acid 2-ketoglucose dimethylacetal NIST 2-hydroxyglutaric acid 2-hydroxybutanoic acid 2-deoxytetronic acid 2-aminobutyric acid 2,3-dihydroxybutanoic acid NIST 1-methylgalactose NIST 135260 17252 1981 4746 47170 2061 210343 110820 319248 103821 103837 20903 250581 320847 121385 250805 210363 5346 340685 20902 23635 239311 1875 239325 4721 3143 117050 6376 3182 133298 340675 5930 341259 41808 119023 110355 31408 321061 1771 317456 307 31359 321062 228133 204741 782 322371 170069 210313 250811 3232 241714 3381 4929 239368 130478 110613 210712 340673 326263 341113 18488 4708 215929 239312 88583 1909 133605 87756 193448 237709 340661 341341 7409 41833 22863 241374 209178 239316 209175 17233 209688 253052 137 104918 106936 31357 2674 31695 458 124353 3228 49400 1700 209685 124442 16794 3183 107065 84116 42007 217691 209176 219478 240085 230854 22423 133778 209686 215853 322429 236816 209177 17651 239322 592 241312 110328 317497 62250 237287 2039 172624 189321 43580 250544 41811 31572 111791 31223 62 43100 47492 204994 1878 1912 253506 236822 329442 39 41880 183433 107077 17664 133943 4541 3204 334150 107237 87769 100343 10962 17068 33282 104362 490 4531 210590 84323 104364 32247 253514 239302 161878 87822 237267 1996 6405 240055 240510 46134 172163 54642 41796 257 240042 250557 250667 42003 171286 168762 1064 341114 172625 14736 330645 1699 4609 31340 107882 20297 473 31460 4723 321130 6646 84213 117769 134 146242 146295 251709 340667 111821 121002 100912 91852 321142 84390 210272 170268 573 97753 62563 253093 239314 3029 3214 2037 210714 328907 325221 657 129850 210239 124881 17250 1684 5837 327590 103102 34124 11353 448 124454 4937 99868 209171 240058 229167 4901 124346 209167 110343 31554 106629 341266 209677 43734 41892 889 34083 209671 10176 111822 2044 62263 168 26899 341265 110417 2900 5691 102662 316396 54 131618 1704 134312 109401 21683 102624 4543 17144 41682 4976 METABOLITES_END #END