#METABOLOMICS WORKBENCH jfolz_20210517_145731 DATATRACK_ID:2643 STUDY_ID:ST001794 ANALYSIS_ID:AN002911 PROJECT_ID:PR001138 VERSION 1 CREATED_ON May 19, 2021, 9:20 am #PROJECT PR:PROJECT_TYPE Exploratory PR:PROJECT_SUMMARY Samples were retrieved from a human small intestine samples over 8 hours. PR:PROJECT_SUMMARY Metabolomics analysis followed resulting in many annotated metabolites. PR:PROJECT_SUMMARY Intensity profiles gives insight into gastrointestinal functions. PR:INSTITUTE UC Davis PR:FIRST_NAME Jacob PR:ADDRESS 451 Health Science Drive PR:EMAIL jfolz@ucdavis.edu PR:PHONE 7155636311 PR:PROJECT_TITLE Metabolomics Analysis of Time-Series Gastrointestinal Lumen Samples PR:LAST_NAME Folz #STUDY ST:STUDY_TITLE Metabolomics Analysis of Time-Series Gastrointestinal Lumen Samples ST:STUDY_SUMMARY Samples were retrieved from a human small intestine samples over 8 hours. ST:STUDY_SUMMARY Metabolomics analysis followed resulting in many annotated metabolites. ST:STUDY_SUMMARY Intensity profiles gives insight into gastrointestinal functions. ST:INSTITUTE University of California, Davis ST:LAST_NAME Folz ST:FIRST_NAME Jacob ST:ADDRESS 451 Health Science Drive ST:EMAIL jfolz@ucdavis.edu ST:TOTAL_SUBJECTS 1 ST:NUM_MALES 1 ST:PHONE 7155636311 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - Sa_01 Factor:Time point 1 RAW_FILE_NAME=Sa_01_RawData SUBJECT_SAMPLE_FACTORS - Sa_02 Factor:Time point 2 RAW_FILE_NAME=Sa_02_RawData SUBJECT_SAMPLE_FACTORS - Sa_03 Factor:Time point 3 RAW_FILE_NAME=Sa_03_RawData SUBJECT_SAMPLE_FACTORS - Sa_04 Factor:Time point 4 RAW_FILE_NAME=Sa_04_RawData SUBJECT_SAMPLE_FACTORS - Sa_05 Factor:Time point 5 RAW_FILE_NAME=Sa_05_RawData SUBJECT_SAMPLE_FACTORS - Sa_06 Factor:Time point 6 RAW_FILE_NAME=Sa_06_RawData SUBJECT_SAMPLE_FACTORS - Sa_07 Factor:Time point 7 RAW_FILE_NAME=Sa_07_RawData SUBJECT_SAMPLE_FACTORS - Sa_08 Factor:Time point 8 RAW_FILE_NAME=Sa_08_RawData SUBJECT_SAMPLE_FACTORS - Sa_09 Factor:Time point 9 RAW_FILE_NAME=Sa_09_RawData SUBJECT_SAMPLE_FACTORS - Sa_10 Factor:Time point 10 RAW_FILE_NAME=Sa_10_RawData SUBJECT_SAMPLE_FACTORS - Sa_11 Factor:Time point 11 RAW_FILE_NAME=Sa_11_RawData SUBJECT_SAMPLE_FACTORS - Sa_12 Factor:Time point 12 RAW_FILE_NAME=Sa_12_RawData SUBJECT_SAMPLE_FACTORS - Sa_13 Factor:Time point 13 RAW_FILE_NAME=Sa_13_RawData SUBJECT_SAMPLE_FACTORS - Sa_14 Factor:Time point 14 RAW_FILE_NAME=Sa_14_RawData SUBJECT_SAMPLE_FACTORS - Sa_15 Factor:Time point 15 RAW_FILE_NAME=Sa_15_RawData SUBJECT_SAMPLE_FACTORS - Sa_16 Factor:Time point 16 RAW_FILE_NAME=Sa_16_RawData SUBJECT_SAMPLE_FACTORS - Sa_17 Factor:Time point 17 RAW_FILE_NAME=Sa_17_RawData SUBJECT_SAMPLE_FACTORS - Sa_18 Factor:Time point 18 RAW_FILE_NAME=Sa_18_RawData SUBJECT_SAMPLE_FACTORS - Sa_19 Factor:Time point 19 RAW_FILE_NAME=Sa_19_RawData SUBJECT_SAMPLE_FACTORS - Sa_20 Factor:Time point 20 RAW_FILE_NAME=Sa_20_RawData SUBJECT_SAMPLE_FACTORS - QC_01 Factor:QC RAW_FILE_NAME=QC_01_RawData SUBJECT_SAMPLE_FACTORS - QC_02 Factor:QC RAW_FILE_NAME=QC_02_RawData SUBJECT_SAMPLE_FACTORS - QC_03 Factor:QC RAW_FILE_NAME=QC_03_RawData SUBJECT_SAMPLE_FACTORS - QC_04 Factor:QC RAW_FILE_NAME=QC_04_RawData #COLLECTION CO:COLLECTION_SUMMARY Samples were retrieved from the lumen of the jejunum of a human subject over 8 CO:COLLECTION_SUMMARY hours collected at approximately 30 minute intervals. CO:SAMPLE_TYPE Jejunum #TREATMENT TR:TREATMENT_SUMMARY Diet and acetaminophen consumption were recorded throughout the collection TR:TREATMENT_SUMMARY period. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 20 uL of jejunum supernatant was extracted using a biphasic liquid liquid SP:SAMPLEPREP_SUMMARY extraction for HILIC and CSH LC-MS/MS analysis as in doi: 10.3390/metabo9050101 #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY HILIC CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters Acquity BEH Amide (150 x 2.1mm, 1.7um) CH:FLOW_GRADIENT The gradient started at 100% B, was held at 100% B from 0-2 minutes, decreased CH:FLOW_GRADIENT to 70% B between 2-7.7 minutes, decreased to 40% between 7.7 and 9.5 minutes, CH:FLOW_GRADIENT was held at 40% B from 9.5-12.75 minutes, returned to 100% B between 12.75-12.85 CH:FLOW_GRADIENT minutes, and was held at 100% B from 12.85-17 minutes. CH:FLOW_RATE 0.4 ml/min CH:COLUMN_TEMPERATURE 45 CH:SOLVENT_A water + 0.1% formic acid and 10 mM ammonium formate CH:SOLVENT_B 95:5 acetonitrile/water + 0.1% formic acid and 10 mM ammonium formate CH:SAMPLE_INJECTION 3 uL #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Fiehn Lab AN:OPERATOR_NAME Jacob Folz #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS LC-MS/MS data was processed using open source software MS-DIAL (version 4.24) MS:MS_COMMENTS which performed peak picking, deisotoping, automated peak annotation, alignment MS:MS_COMMENTS and gap filling. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Height Intensity MS_METABOLITE_DATA_START Samples Sa_01 Sa_02 Sa_03 Sa_04 Sa_05 Sa_06 Sa_07 Sa_08 Sa_09 Sa_10 Sa_11 Sa_12 Sa_13 Sa_14 Sa_15 Sa_16 Sa_17 Sa_18 Sa_19 Sa_20 QC_01 QC_02 QC_03 QC_04 Factors Factor:Time point 1 Factor:Time point 2 Factor:Time point 3 Factor:Time point 4 Factor:Time point 5 Factor:Time point 6 Factor:Time point 7 Factor:Time point 8 Factor:Time point 9 Factor:Time point 10 Factor:Time point 11 Factor:Time point 12 Factor:Time point 13 Factor:Time point 14 Factor:Time point 15 Factor:Time point 16 Factor:Time point 17 Factor:Time point 18 Factor:Time point 19 Factor:Time point 20 Factor:QC Factor:QC Factor:QC Factor:QC (2R)-3-Hydroxyisovaleroylcarnitine 0 0 0 0 0 0 0 14917 8676 0 29400 0 18779 8837 0 10675 722790 530586 11195 0 55231 51880 109110 65891 (4-Aminobutyl)guanidine 104805 87195 36931 157290 87355 93292 146186 151892 40597 43686 278165 2559097 2571790 1307134 180477 219281 0 0 13288 97629 376256 372561 373810 402967 (R)-Butyrylcarnitine 335955 414722 848230 532931 297050 121039 197146 781844 268205 472100 1934508 2487196 1529050 460864 248256 357555 25354298 20459160 1669395 1535468 2516738 2450546 2450862 2541795 1-(1Z-Hexadecenyl)-sn-glycero-3-phosphocholine 0 0 374597 284812 32895 18030 76010 102214 98015 307576 399129 271797 148731 20553 116272 237380 88975 72103 0 101260 140803 154223 155267 202481 1,4-Cyclohexanedicarboxylic acid 35100 19453 4726 574446 359188 104168 95366 23278 11477 13889 7813 52755 10869 0 8473 6204 12104 8078 29397 18331 96808 99599 71091 152151 1,7-Dimethyluric acid 0 0 97998 402113 162264 333121 433357 694538 539513 407775 353007 677673 783210 421312 1192995 798884 214866 330209 324882 1223910 378280 409293 407307 437423 1-Hexadecylamine 197274 74474 75377 166064 22134 133724 162996 210447 1412334 312660 74474 134164 139847 2642650 111907 49046 32480 326966 80075 344216 668515 697027 485743 502608 1-Methyladenosine 6269 27869 91448 625357 1243261 2606048 5139392 1690329 794647 1032630 1344905 1222050 1683790 1078047 1106653 1393810 158165 147782 135491 457938 1066756 1105576 974508 1173445 1-Methylnicotinamide 129280 199120 396090 714907 252571 268478 430809 705884 495092 731836 750582 912787 967284 742353 602527 780394 247052 203345 156625 282389 498965 459735 469731 485081 1-Octadecylamine 58937 0 0 0 0 4196 0 13743 72062 4793 0 0 0 76715 0 0 0 7306 0 0 2117134 2238021 2096310 2316267 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 0 0 4130570 2106064 1956451 856299 1335010 2325959 408372 1224502 838170 1879374 1561337 502169 296688 257202 717734 108821 121033 184916 944850 895183 948536 963048 2-alpha-Mannobiose 0 18250 112833 10099 50243 32916 54412 56474 59319 62267 244010 1283934 2027650 629018 312849 257594 226034 197558 7547 24988 138911 139216 126057 128669 2-Amino-3-methoxybenzoic acid 175615 132923 0 10373 63707 0 0 1404 10950 0 29907 27602 51629 12910 12352 9969 4532 0 0 0 14368 6904 7420 10175 2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid 0 0 0 0 0 0 0 0 0 5512 24718 103467 39276 0 0 0 927710 759767 96279 162436 74570 86719 70717 89091 2'-O-Methylguanosine 4591 13100 747583 2035046 1437395 2654054 4365628 3677276 2040520 2957376 2959371 2785073 3460552 1719807 2774629 3242769 345982 687379 493738 2492018 2250010 2191418 2139935 2236748 3,4-Dihydroxyphenylalanine (DOPA) 0 0 0 9583 0 0 0 0 0 0 5112 28952 81794 8936 6022 6547 0 0 0 0 8130 22567 15342 22380 3-Amino-3-(4-hydroxyphenyl)propionic acid 0 0 0 527208 1385105 551440 776772 28127 8824 23079 42641 1694 25963 63749 45149 53392 0 4824 0 4196 60455 67374 49079 119578 3-Aminophenol 3041827 1286339 19467 14991 1272226 1746089 2142256 1895504 1280606 1253818 944033 867962 993978 470554 1159155 953898 226997 272346 208799 666598 510312 523439 577454 640948 3-Cyclohexyl-1,1-dimethylurea 431559 547002 568146 408234 613340 770688 1403616 373325 587600 1512326 465851 508046 958113 404495 1018899 842083 880811 408600 1092495 2613393 753098 759266 806862 806353 3-Cysteinylacetaminophen 0 0 0 0 0 236981 1433927 4766004 3544581 11883009 15179478 19369922 18120170 5745346 6746686 16931836 5710963 2698731 653548 2068960 2508288 2713647 2744611 2876253 3-Hydroxybutyrylcarnitine 61934 80156 54826 46292 0 8225 7649 103376 4028 22141 78780 202140 141538 69702 17242 49650 847018 494355 17354 49408 136123 138199 152804 143308 3-Indoleacetic acid 321242 87057 0 4467 0 0 0 7125 0 0 0 5240 7074 0 7389 0 0 0 0 0 8629 5624 10689 8618 3-Methylcytidine 0 0 0 151308 90531 225723 442865 290122 185194 194457 183735 194965 267705 104577 138476 192248 52956 18237 14778 203397 154336 152742 161120 160484 3'-O-Methylcytidine 0 6859 0 113864 419516 903711 1817858 278639 128737 68056 195579 672048 822916 313477 151371 281015 18529 6232 0 107218 317422 340980 352486 333275 4,5,7-Trihydroxyisoflavone 0 0 0 0 0 0 0 141758 160390 135098 166863 81490 56417 7552 14908 85438 0 0 0 0 15604 28482 41755 22702 4,6-Diamino-5-formamidopyrimidine 0 0 0 21521 146621 130491 118016 53702 5401 0 0 79809 86225 46589 20470 19717 6052 11202 0 0 65929 53324 48652 50740 4-Acetamidobutyric acid 105682 91339 184587 428910 138954 242964 338774 1342443 435408 461686 811883 1595726 1518353 773960 456753 441884 400341 317602 158673 317137 533892 486372 508483 561067 4-Aminophenol 18328 53292 444472 1770989 9764808 1521265 470063 978397 901656 1092822 1979946 2867085 3183503 2685178 2224000 2611775 306048 216209 104908 208905 1865564 1817267 1953018 1900105 4-Guanidinobutyric acid 0 0 0 0 0 0 0 6234 0 6018 6676 9364 5480 6826 1177 1002 0 4814 0 4536 6077 2537 7155 0 4-Hydroxynonenal 232867 154944 231690 136652 204310 410508 301752 258137 162486 1112840 186117 269817 223430 244556 225637 121792 121953 438362 175633 2547606 530927 250920 184209 198182 4-Methyl-5-thiazoleethanol 114707 19563 0 13954 19416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4900 6909 4-Methylumbelliferone 0 4727 0 4143 0 0 0 14656 6802 6079 16096 21364 34861 55850 20975 31571 5640 0 4917 0 16925 0 13956 19510 5,6-Dihydrouracil 47303 25650 14346 8722 5783 15021 16436 79156 32628 14619 21351 24468 43902 17660 13546 30392 16846 9074 15779 5460 19722 21816 26006 31617 5-Hydroxytryptophan 0 0 0 0 0 0 0 0 0 0 0 43414 129207 45932 15275 0 9608 15302 0 0 0 13761 7099 0 5-Methylcytidine 0 0 26608 180169 29199 144029 495266 103409 15296 12476 119022 331018 271713 40167 30006 38208 0 0 0 0 215442 246746 228768 247186 5-Methylcytosine 0 0 4576 19495 48079 59386 376988 191292 113428 53197 281226 2483831 2219351 619417 1184014 689485 12784 0 0 69764 744511 742554 685428 724330 5'-Methylthioadenosine 6712 0 479314 676765 858631 200217 239472 431969 443978 591896 579897 682332 745105 185026 323934 506923 307821 111299 42076 589171 528534 486289 530140 487259 6-Aminopyridine-3-carboxamide 3444053 1029129 484825 272366 1676916 355087 431978 1667051 461463 427049 384524 525756 396972 342644 3493632 595468 230698 3491382 528224 762171 1731871 1525295 1393126 1486398 7-Methylguanosine 0 0 36986 241379 19986 100149 121849 645210 175628 532572 456922 265117 296567 175833 200472 280808 273516 118044 61892 220432 195085 176259 180388 200385 9-Oxo-10E,12Z-octadecadienoic acid 8164 19180 1032235 541145 56031 77627 159420 1209278 553181 254498 1116867 332806 537095 448964 376187 121273 13684 15928 21592 34095 468964 510528 538619 499972 Acetaminophen 117494 49610 98505 84729 478348576 68653648 13931169 9260375 6997485 7880945 7467444 5804188 4516410 4006935 2989520 3656716 2679636 2145378 1447473 1578337 32676232 32071210 29872972 29633232 Acetylcarnitine 2813593 4599355 17153528 9480126 4916461 2162428 3055522 18192176 4853195 7346076 15919717 28960642 17628038 9772665 7946189 8988967 138149712 83777168 5389560 7646569 18192288 18816250 18130720 19306692 Acetylcholine 703723 906295 456244 317569 270422 115318 136678 728379 165440 177576 330223 995887 754427 376485 268536 226487 3192136 1737708 157477 214305 606923 697358 571599 674212 Adenosine 617554 309694 40565 101441 494012 81888 200511 13414 133955 33495 19055 0 15767 28107 26088 0 8458 10767 0 36685 48564 21460 56976 16023 Ala-Asn 0 10497 2272106 1837070 145769 180659 568537 1439544 808017 1191281 1279968 4259302 3112498 777049 881869 1166727 267804 151324 132330 305736 782905 1035763 972643 856713 Ala-Gln 0 15149 643425 1513149 450573 236429 561311 1769756 593223 1102599 1252876 8567436 4638173 983425 1592525 1437923 1107661 381917 199309 441506 1169821 1191118 1318993 1214307 Ala-Ile 38008 107075 1078988 925338 247152 211392 646028 1095400 461870 738743 751398 2869349 1887598 605888 742597 780677 471220 291738 258379 384327 643466 661109 755682 671674 Ala-Ile-Lys 0 19974 204132 137714 253061 40582 90234 108642 16002 66175 99116 316610 270176 48345 61688 114298 105744 125642 0 0 98284 82651 114768 123617 Ala-Leu-Lys 57105 156064 270957 40896 1219846 6619 39172 113474 19340 36255 24989 141379 184884 26088 113090 107932 63249 104047 0 0 293136 324585 329087 327374 Ala-Lys 137383 979804 1204650 2326911 1475861 764030 1384385 2376297 860074 866651 1317822 6508240 3985104 1522261 1861792 2113656 1084890 828130 178271 352586 1748732 1774147 1905928 1658472 Alanine 310401 759536 7133106 6011802 2163483 1282033 3411890 5976714 3255290 4268018 4230496 20017402 12095277 3032572 3850656 4767548 3329383 1911812 1302750 3369161 5068883 5286726 5462795 5412606 Ala-Pro 0 0 4937490 1105780 57367 89641 724362 772849 353115 630526 674340 6537761 3696347 716415 1372975 1194252 678497 317640 36437 291113 1131582 1208080 1190332 1305735 Ala-Pro-Lys 0 25735 286587 299204 98724 100163 229582 287802 151083 216991 229424 920923 742497 390029 127810 329260 1355786 165156 90709 149335 227437 268950 227589 225363 Ala-Thr 0 50044 1165252 1420980 400385 241464 629774 1361422 537312 941068 861157 2757777 2086099 644253 988465 1039649 753434 366393 499672 695540 832841 880793 868259 896004 Ala-Trp 0 0 235628 430308 7332 41197 119633 391030 227829 444930 410117 1287529 1053814 347603 564482 593884 177502 125548 198825 239840 260188 310198 236993 212758 alpha-Galactosamine-1-phosphate 0 0 7316 43255 6501 15156 54068 147772 12126 61140 126933 168470 118682 59333 24456 70109 1857244 1022146 18864 56890 207060 248705 211438 288782 alpha-L-Asp-L-Lys 129704 175764 473886 315536 258362 228099 455655 471617 111211 110761 149267 1045857 862841 218077 274916 194778 1991223 264091 81117 228650 374255 417370 383085 418499 Androstan-3-ol-17-one 3-glucuronide 0 0 491204 426110 197473 136407 274380 304027 206730 996328 761407 444566 449478 184096 309436 722460 182998 96961 14004 115240 255912 300470 251366 298387 Androstane-3,17-diol, (3.alpha.,5.alpha.,17.beta.)- 0 0 222193 244784 86536 49137 85599 146759 123748 435248 445341 287337 249017 96030 159995 367465 130169 53983 0 40508 145855 142913 158493 145073 Anserine 0 0 10345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401906 449836 388303 366192 Arg-Ala 428929 1823817 2085436 4245668 13112746 5205990 7163130 4527808 1480552 1488976 1535924 9673651 6885472 3250478 3503037 5498415 3965497 4390487 401371 494133 5218664 5221356 5811548 5260524 Arg-Asn 0 72202 1627487 1550162 590108 409973 697071 1251845 438124 475981 400964 2624168 1913851 526656 695858 968302 469422 182795 18320 42084 781107 869866 806469 841537 Arg-Gln 0 0 39879 919395 971577 478219 1039477 522124 91849 140287 144064 974960 658239 207683 337093 161087 422802 168746 106725 29730 546416 606332 636186 633209 Arg-Gly 117780 326601 1804708 1952645 1919180 1288921 2394771 1205150 220055 209641 236186 4008133 2798533 792661 784008 661900 358889 206991 20867 217401 950420 1028580 1097710 1036763 Arginine 2199450 24109854 176653600 175052960 104575016 73291904 115882624 168342448 106945384 142744080 140622624 342844576 252247648 119976120 139295680 147338960 103280744 61800840 49228612 77761568 128935256 129914096 128717056 125095568 Arg-Leu 417826 736587 3880826 4154869 7875298 2735091 6351616 5532031 1406247 1910791 931333 2588420 1943138 1518943 1730837 1806874 1711568 818401 315932 606659 2594406 2641149 2783090 2700634 Arg-Met 0 0 209830 490027 195097 57939 168115 403228 114383 222669 178820 552286 377214 100540 386537 353959 108728 34703 0 0 206784 181177 178114 205496 Arg-Phe 99125 190010 779240 636479 3312656 971352 1352189 1515537 467876 560630 384263 848564 599767 438502 999582 923810 340981 186339 292662 234135 727003 768572 849843 810825 Arg-Pro 18205 114583 1234529 1611766 734099 1135946 2387762 3013751 968383 2003730 3645512 20886188 13582009 4086816 4412787 5223316 1574086 780372 117281 879367 3241285 3630045 3496244 3728409 Arg-Trp 0 69716 3166388 1612277 470764 308194 441758 1237144 875686 2132164 708658 445437 429278 469198 474777 901994 983415 1293928 333466 194750 859942 927748 955979 951101 Arg-Val 41108 250380 1642570 2791083 1872681 1238146 2585603 3421894 871053 1139885 836820 3117278 2202496 1214595 1262165 1505572 1212398 471395 90133 332617 1846960 1972205 2066181 2007382 Asn-Ala 0 249506 6277050 3844110 1613613 715149 2119342 2723515 879856 1329314 1513693 10377217 5222916 1893389 1724485 2827742 4195160 3368574 423798 541409 2269596 2394991 2384420 2722220 Asn-Arg 0 59108 81601 664447 968952 641372 1033864 515136 127984 111757 114275 776085 485444 334279 438205 494654 1007290 490250 57121 12397 605206 620441 689116 675380 Asn-Asn 0 12602 597805 576822 23686 64209 233700 379591 156074 365266 381162 1217883 780410 273893 269627 454398 125065 74840 14949 161096 320155 388860 350521 344381 Asn-Gln 0 92166 1360872 2478026 1187088 841743 2887095 1378754 681357 811460 871808 2691483 1967202 722618 1172087 1065302 1851905 644087 142227 487674 1501800 1573476 1524967 1512942 Asn-Gly 5903 31266 1133338 767167 63725 140442 387169 567880 279763 247915 229388 996326 719375 236177 352364 335395 150318 93656 68310 221942 421467 443110 419889 405938 Asn-Pro 0 0 412944 904901 97164 196837 1183523 548113 113099 311325 570117 6756864 4285000 772791 967691 1145860 757372 363142 33751 299022 1151282 1248816 1284056 1304806 Asn-Pro-Lys 0 0 3017756 798661 42559 6704 121074 1094939 381013 720510 837267 4890663 3607144 846573 522673 876729 774336 282392 0 18652 528228 682052 679768 735808 Asn-Ser 0 109809 2413859 1181176 183636 289643 1087207 1109432 612322 800073 649614 2957206 1707084 715943 744965 1170822 501762 259669 89398 264268 693013 787427 719107 784526 Asn-Thr 42911 73470 2310968 1759439 313093 257813 729776 1537231 714210 1070469 842620 4134148 2644102 742537 1028662 1528704 1041121 321603 146049 423999 956135 983962 964930 1038319 Asn-Val 1025455 1143461 5568669 7632732 1625691 1312384 2260557 6508872 2874718 4721238 4350924 11479218 6983328 3587410 3031515 5967840 2026016 1686074 1148703 1481331 3044340 3050538 3271680 3505270 Asp-Arg 0 39449 670705 949644 1068445 1302294 2231896 2044564 116423 102062 174636 2037336 1605844 325395 289890 285637 192347 37470 28339 100605 472278 455573 535919 548178 Asp-Glu 0 17161 52582 178109 97800 82742 173318 270462 128517 136587 54818 645807 467610 75258 196755 129848 892684 53125 16609 104442 167328 162669 161083 146550 Asp-His 0 0 90549 60154 8970 44388 78760 77885 75195 40733 35493 381415 319678 44417 78388 46228 15022 0 0 17056 66352 60679 74970 70019 Asp-Leu 75553 186752 3955006 2368772 333132 234049 798255 1985353 1143076 1590610 1360358 4401596 3072465 886886 976476 1256314 700877 485026 447251 746898 1220234 1162080 1279169 1267069 Asp-phe 0 88317 2200521 1384060 134221 119871 369827 920487 697802 758122 658815 2617054 1833097 485138 870053 688480 268377 283728 128383 328993 726477 776254 803417 740012 Asp-Ser 0 0 281006 282281 38307 127491 255989 387197 273182 323367 222349 993218 781044 236006 371488 454840 65165 77473 20428 165718 283117 275788 285241 236734 Asp-Val 582119 704660 3288732 3245046 637630 600611 1028844 3087890 1619206 2102887 1822191 10046932 6620156 1462166 2234021 2510173 794488 800396 626595 1165264 1771309 1846450 1910756 1899334 Betaine or valine 11297146 14306320 38651272 26476410 34162016 16286850 16915876 149222896 38638304 34960444 55339452 495756896 229993152 75843920 50439492 35651944 69190992 30981796 25579784 29975798 98505696 101896504 97670624 102729216 Cadaverine 473544 537203 130683 140761 137576 177489 191306 170688 88830 92601 281874 362932 350676 283661 182502 310580 6329152 5314842 862574 1645292 745861 757657 701206 692874 Caffeine 21745584 12382503 9132746 10836394 7130904 7259092 7070544 20944828 8854890 11686517 12005744 15999651 18407776 14235761 14949340 15754356 10343371 9807298 7158774 8019270 11047428 12050556 11795355 12449400 Carnitine 2347096 3690600 16898534 5531492 3088534 1742846 2120761 8012700 1119082 2047612 3984976 10579656 9233979 4198536 1420592 1514703 54424816 37612044 1846300 1673138 8588107 8881813 8561356 8981649 Carnosine 7465 78832 4929934 5211662 349540 334842 1071788 4340096 1506693 2905625 3587545 11871979 7266296 3012556 3006438 5131000 1840362 597334 335543 992558 2841227 2938281 3050836 2868108 cis-4-Hydroxycyclohexanecarboxylic acid 56067 7760 25052 32342 15511 19612 6774 1017250 28131 47646 47802 205247 182792 79013 32800 33784 6562 17983 5561 0 101508 80286 95328 114275 Citrulline 356890 792460 1901302 4117290 7573257 2077203 4868922 4995225 491238 1316550 1455516 9524497 10184952 3458828 1930874 2468532 9113957 3207199 254466 1756326 2521460 2564646 2548746 2805878 Coniferylaldehyde 5617 4696 9042 25960 4305 9411 7373 12598 14781 31602 128810 129740 137195 96215 96561 82998 4772 0 0 6081 40399 32020 45347 30856 Corticosterone 0 4806 10880 0 0 7573 5100 0 0 9456 10933 9714 9712 0 11673 0 0 0 64419 47620 13966 6728 11034 12653 Creatine 8314219 14868584 75190104 56054392 36144076 17431838 26171452 105686744 52131316 34071960 71716304 225766192 175099200 59194940 64199928 48094724 121536584 55467492 24843478 53937484 72979640 73604192 76171136 78663184 Creatinine 21325172 49029796 165773392 261060464 145003824 218115920 251912224 349951616 213351984 302128032 328888000 419819328 403641408 292151168 326301568 409724960 323144160 323579104 215415296 326293984 342905888 343930080 347352224 338660928 Cyclo(Leu-Pro) 257213 174509 89042 84606 108938 100509 89710 171613 88431 97480 111747 102020 140874 81912 110102 125872 124366 140131 102950 123989 106898 101583 125233 104110 Cyclohexanamine 440851 432769 222455 201552 313480 406347 692677 253229 260145 756074 193254 293335 513493 354843 487767 379463 390797 254721 707591 1195567 486800 452189 447446 401517 Cystine 373020 94428 472622 294110 28456 21294 132101 589380 291911 529071 920281 3675876 2889088 652117 903491 861247 1089750 417541 156115 1369070 1199416 1192136 1155545 1149568 Cytidine 73010 61262 1197098 3894281 1651308 2071804 5408634 1419256 279304 481534 397376 3757531 2727192 707895 868734 1074036 160617 93182 93261 133925 1207306 1270165 1318064 1374800 Cytosine 8091 19485 39487 545754 212375 219845 1693806 4783800 2623128 917222 1098978 7725604 6176916 2316764 4545938 2712508 280469 318279 63599 1121473 2440043 2375090 2428842 2464847 Dexpanthenol 23133 27375 18641 7149 91772 16455 61009 140113 52464 7956 10333 27791 20996 19661 212690 109032 7288 220022 44211 62711 66177 78348 59020 51973 Disaccharide1 263947 27491 0 352325 395511 98366 259272 342409 117749 189526 365159 110884 177791 150049 55022 29055 0 11426 0 0 225907 314568 290325 420376 Disaccharide4 33032226 32288292 10382352 26695400 27047446 25764044 9145396 26030224 10546558 13449555 24501016 10234275 10586730 9575324 3795276 6864448 502258 1015672 176613 1345999 29756296 28141734 27731956 26907296 Disaccharide5 1307457 746004 109242 1939740 6822904 705509 610574 4709805 1901459 2420421 10534942 61817780 20905746 2928529 1329928 1182188 138000976 120625880 9609290 9627491 19700630 20762580 19505976 20570186 Disaccharide6 7220 0 0 0 0 0 0 2516648 196244 448006 4411396 4538125 1814323 496525 38916 6661 107113160 92822696 7089238 7544352 13559691 14145295 13137358 14414683 Disaccharide7 7481610 2793820 0 1248241 2850429 2600867 2192412 1418504 1257542 1279395 2823165 733226 511097 435424 392467 396708 11126857 12906235 5358107 4662084 2629816 2602920 2537422 2408974 Disaccharide8 15042 4887 0 36978 91176 89553 75104 393394 451750 607881 2621341 4614151 3439019 526245 209312 154886 3771001 5522088 1428153 1672507 843472 917328 892355 905244 Ethanolamine 346690 512321 1044850 2358003 2140075 2373822 2900324 3239826 1052825 2222234 2838064 3121640 4052089 2525400 1021222 1158544 2833945 3227840 1579907 2847101 2380603 2408850 2318800 2294348 Galactinol 0 0 0 74593 165152 158778 199850 182800 38042 67912 186998 658585 769185 335225 184415 135506 289982 295092 37342 7199 121273 121573 107149 136601 Galacto/Lacto-N-biose 0 10019 0 0 7430 6153 0 7994 27908 33077 103690 0 0 0 8864 10252 3239397 3796678 1167224 1282352 218711 215574 212833 217538 gamma-aminobutyric acid 196592 124673 128731 232353 483243 131015 89239 153792 60120 99280 84159 201776 140619 96297 62851 35853 70648 86911 61171 70815 237031 238572 195644 236791 gamma-Glutamylleucine 47525 46375 327276 444455 65526 207813 935066 425362 209664 60949 225301 2691365 190983 200072 37679 64921 458287 218986 63032 222844 398309 428466 431557 449882 Gln-Ala 306898 887760 15124229 14158196 5893164 2736057 4839306 12859052 6371024 7116512 6174590 34363624 18147824 8769341 9306653 12102476 11466188 3674954 4388713 4848214 9571230 10160307 10172327 10367429 Gln-Arg 0 0 23700 88978 990586 190204 281450 185588 0 7098 21134 410984 271981 207683 216085 161087 422802 0 106725 62432 546416 240577 213838 202652 Gln-Gln 64950 328596 1866818 5864352 1701497 1422524 3283782 9602241 1537363 4274026 15960896 115084976 71678464 14720437 7420822 4002080 7902798 1059368 278719 1228402 17010252 18965424 18171416 16599075 Gln-Glu 5487 93669 1868723 4149052 1943463 827667 1801440 1496273 713632 874660 1125485 10869790 9213735 1418812 1220531 1258732 3541366 445298 137210 333323 1364843 1536429 1405169 1414457 Gln-Glu-Lys 0 0 5900 11974 172040 9582 5708 0 0 0 0 11284 6363 0 0 0 61240 0 0 0 11847 9740 6380 9659 Gln-His 0 0 567117 1025476 575878 170774 387037 560492 106495 333473 676010 9391795 5032467 547861 550250 716064 291758 99704 22334 86878 387712 394017 461070 471466 Gln-Leu-Arg 6282 86064 438544 15505 352002 143541 110214 94870 24850 20150 4877 0 0 7870 55084 69624 400367 156948 211756 72317 134052 139995 136675 139158 Gln-Pro 0 0 249762 1206007 254665 367329 914371 2390091 65702 713215 7581896 113411224 59520916 7278214 1880886 1579487 2006813 627687 8102 276217 6110304 6264478 6281724 7140364 Gln-Ser 47858 99430 3500023 5212214 2136628 1434020 2942564 3234951 1468694 2919741 3107400 11217037 7927178 2418438 2101085 3372380 11236394 2107210 1704032 984434 2942438 3081002 3035332 2935981 Gln-Thr 0 5927 812947 1638129 1464082 367956 1297996 1656754 375808 664538 965962 8737647 4496362 974141 1383478 1098776 1436406 551520 71954 310925 1308943 1303101 1411910 1427670 Gln-Tyr 0 7862 1025783 1150343 136987 256545 710109 1357492 405385 728435 668758 1363174 1022180 650144 1112736 1378887 498439 287389 54803 164419 584136 707218 724859 741537 Gln-Val 0 249553 7157958 4103240 389651 393543 1627242 3481096 1402568 2442226 1683238 10854155 5793056 2597094 2262644 4585112 500378 496307 196073 625964 1982854 2105598 2292843 2300554 Glu-Ala 611105 748809 2299516 2117669 775026 441479 1442857 2093484 1203298 1118638 864886 8604098 5947428 970272 1794432 1285266 2584459 429578 390791 1006223 1415472 1522220 1361166 1587192 Glu-Ile 35208 54784 1183327 1162718 131518 126355 386627 1015522 513171 766714 921491 3062900 2014252 621217 671380 1056044 433291 223334 160697 404418 549580 621381 602559 647538 Glu-Ile-Lys 14637 28511 15478 81762 326203 234273 1462204 156235 8717 9652 0 375115 215218 277770 283642 508447 149361 28566 0 29426 224764 236266 219883 224238 Glu-Leu 35208 54784 749886 538121 83820 78709 202023 532162 326474 766714 278425 1454061 949639 621217 671380 294251 523177 176110 160697 246771 382414 404247 371114 398795 Glu-Phe 0 70556 497051 469308 113832 90683 348746 481604 277844 267764 207473 1592830 959851 231254 487155 328117 161907 70410 138948 269090 339003 317403 298707 344984 Glu-Pro 0 0 25121 201189 86030 75514 359780 183155 46371 112607 244871 1576100 1188484 226660 493069 440132 1589785 354804 47088 306117 412935 478263 485621 478667 Glu-Ser 0 102653 1215706 801524 161875 168026 525151 680979 398778 403903 362853 1725742 1216623 331574 503170 474284 1291995 298084 154486 457332 628434 670375 638380 632047 Glutamic acid 997028 969200 2149595 4424476 4877658 2187062 5868494 5645070 2313400 3404197 3175272 27473272 14975663 2756363 3741131 3964666 62541068 5203290 1659459 5521102 8231908 8787593 8374112 8812339 Glutamine 882244 2671355 9387998 22800716 4201148 6457776 20863930 33598816 13822129 24437862 40058360 217173168 123372176 30076720 25835104 28321030 12563371 6496181 3646194 13807182 32784652 33273666 34423428 33903532 Glu-Thr 0 59984 1644096 1454110 428472 226125 604629 1027853 449160 730911 635876 2438940 1801170 397488 689862 725083 972108 241989 210568 528552 697364 709991 776668 686126 Glu-Val 0 139416 4454871 2756751 305181 387700 1046721 2682827 1425770 1731610 1599598 14265759 7846352 1280224 1859106 2342758 3166086 744415 344004 1022940 1905528 2089752 2150429 2219160 Glu-Val-Lys 70731 245917 786029 224219 514737 134726 317916 487432 290020 358940 464783 1565608 1713537 368506 537651 648490 299474 86656 5860 108579 292670 341297 360185 402758 Gly-Arg 0 99866 145541 536597 1487848 910068 1826586 658621 87240 209641 164329 4061397 2004505 865619 707843 996670 374878 206991 119681 217401 950420 855294 866447 943666 Gly-Asn 0 0 1316659 1117550 52785 148202 405457 813263 499381 947537 701584 1698969 1055540 443259 479841 1008244 333291 242065 54374 277942 590206 561288 606740 643348 glycerophosphocholine 2150596 6796501 1164165120 250779632 132150376 38837440 62415164 70222896 11877223 50160556 42353052 196468656 138402560 32712734 9752688 17359372 317958368 173564944 4296731 13040370 171467744 176951072 176071744 183323056 Glycine 120968 326444 1039700 748057 328192 276525 535446 1050816 405404 513728 793154 4222952 2752324 609167 561472 656240 1429078 809990 226193 995544 1047085 1083972 1086219 1095541 Glycocholic acid 100443 36872 601378496 583848768 353563456 308911808 398441152 469760064 351424320 725395776 777539520 636903808 578339776 406277728 558839808 741033216 527606880 470653120 200856112 446871776 480931584 516871296 479107744 486889856 Gly-His 0 7037 1861606 1343785 76189 40562 293300 1142652 389135 734763 952648 7561604 4294478 723835 753331 1091925 257989 151655 18914 146034 675039 799071 764169 780495 Gly-Ile-Lys 47822 102973 273458 227883 597142 152151 521836 230789 28205 136735 194491 606026 405252 222993 188213 380995 202430 144981 0 18055 268726 244209 278361 295169 Gly-Leu-Arg 0 40887 55388 48516 2050308 221228 189311 79050 0 5312 0 167367 101859 87906 104598 170045 46040 16397 0 58871 149653 159126 155416 182661 Gly-Leu-Lys 0 0 100886 252343 480646 63568 94893 215094 21452 103600 135069 559522 457736 124993 80965 203399 31884 0 0 0 189180 193619 199170 234632 Gly-Lys 0 32993 807018 1348358 819278 608237 1496418 1502052 370548 445021 509502 4180790 2658701 650944 829994 979051 693983 258797 156953 532840 943226 973490 1044169 1018260 Gly-Phe 0 22603 326075 347326 56891 20719 112308 182183 76684 142608 119718 456988 261535 92459 98867 133252 48973 52095 0 53937 169373 163943 154393 171411 Gly-Pro-Arg 0 230253 4803834 989170 582892 286939 636940 707973 49865 100197 515637 5252998 4249794 1005864 132581 191211 678786 181808 5872 14612 770899 1126576 769707 870906 Gly-Pro-Lys 0 10085 849471 1041648 315065 436044 1838890 826054 147924 343741 580469 5972615 3332136 976722 300354 359000 647822 208089 0 81900 658608 763712 790304 705056 Gly-Ser-Arg 0 49412 8910 0 1794802 292250 0 457634 0 0 0 0 0 0 0 0 0 0 0 0 62769 46054 66983 41894 Gly-Thr 0 6429 1066072 828441 70730 65479 245520 493655 306216 564113 401425 3333179 1572717 335854 333368 577861 302661 268696 45783 200426 471313 487351 480840 522426 Gly-val 10033 78385 2930709 2014598 231062 205839 842747 2066270 986402 1545228 1268798 8842434 4889248 943505 1393177 1820213 466250 334631 199108 895236 1551920 1626986 1700482 1736864 Guanine 1478464 1882155 6574 86004 1516622 96832 353343 1022636 1136948 672255 371205 2371083 1866518 527705 1841534 900916 110200 59033 26309 1714774 1501844 1450804 1384684 1499292 Guanosine 0 0 122134 726661 586964 298881 1192675 406612 244790 282013 114852 935530 643452 127115 560245 353833 40560 12619 87007 803266 533959 672223 614781 625992 Heptadecasphing-4-enine 13992698 9969663 419733 1142845 5384571 4407712 3347328 1019714 624122 825496 1258288 1516058 1154040 1583309 1368101 2042017 2974991 4325294 1949122 1799567 2712055 2700343 2912741 2901248 Hexanoyl-L-carnitine 29798 42863 1051615 203018 153700 36819 36823 324342 27142 14286 37769 333994 226191 140402 91186 97129 446853 272608 19914 42596 165315 183988 176584 188445 His-Ala 38666 363432 5729676 7265519 1815779 1690634 4192756 6154697 2051502 2670663 3515677 30810560 21657338 5164894 4571423 4086643 6077660 1603456 1004187 1299957 5229488 5619642 5560503 5828746 His-Asn 0 5786 789032 1001229 176103 93966 483539 394740 340402 155759 552702 11139493 5978373 659898 639223 576855 266690 204626 19132 97548 725941 845594 830480 887237 His-Gln 0 0 736897 5005706 8075632 1262493 2169240 1267122 325026 444538 1034300 19634848 9597049 1078824 841088 751198 1282379 225521 14758 146275 1590833 1632914 1717646 1656709 His-Glu 0 19784 497875 547118 421739 185116 534213 580084 197941 170961 152613 3358140 2694549 315604 457544 238367 296225 16908 129425 241187 488063 491002 520342 466511 His-Leu 106516 568687 10907457 12028281 1403393 739545 2370392 10571340 3128942 6563944 7102518 17113010 10209556 5862907 6811166 12554007 4379914 2672514 270732 775500 4600112 4774810 5351174 5967179 His-Lys 0 0 0 38364 0 5734 5943 44093 14385 7219 7348 763081 463354 24099 32947 32221 80238 6019 5441 0 11660 6088 11736 0 His-Phe 0 0 604041 672040 198625 139622 337042 923940 365967 335748 235770 1337716 400370 320112 419106 838679 178498 133738 75194 158159 337608 345059 289742 361670 His-Pro-Lys 0 0 166615 102762 21546 9548 11426 40280 10563 24142 58119 703226 753149 231447 110932 133788 56101 0 0 0 14937 0 23888 18153 His-Ser 0 22465 993118 2166276 422105 312147 1338073 1395549 459292 698868 1086809 13859320 8628546 1218943 1113418 1346305 771954 445148 38860 296233 1282196 1471105 1422231 1463180 Histamine 490872 566419 247356 533466 436389 347456 496340 468645 257433 228166 598454 945508 1101552 953619 841901 2054824 4047290 4447718 1151465 3388531 964956 996422 976140 1033651 His-Thr 0 9114 137313 404895 79419 134470 390996 549016 291387 330086 437027 2781334 2661918 691588 434317 397678 202551 68176 54399 184711 362039 343815 413835 347419 Histidine 775238 1573616 20462780 25568594 4027564 2727699 9160426 22807352 9561611 16435047 21778012 88337544 63166184 15459426 16153069 21445982 22546106 6291242 1592913 5634298 17357962 17993444 15677770 14577800 His-Trp 0 0 13237 251098 152340 192955 820183 429068 163409 291608 367427 242195 249119 356196 397040 451804 47061 358708 0 182855 343384 362997 394064 406326 His-Tyr 23019 116751 4697695 4033756 537248 552834 1064930 3459878 2245376 3369205 2692308 3199814 2292718 2073593 3153179 4243386 2070682 1590590 434546 1073000 1980689 2206332 2338344 2298919 His-Val 0 350170 8200371 17902792 1785449 2077725 5753762 20781024 10454313 13817124 10902947 24467080 19287264 9087173 16395239 19012756 3377874 1933162 1327426 5650938 9245784 10213596 11042159 10749228 Ile-Ala-Lys 0 10554 269957 57551 202397 4572 9744 134690 22922 7104 0 194598 69514 17586 67126 114090 0 0 0 0 127174 128356 104552 126939 Ile-Arg 0 483350 617827 3042751 6084240 2727143 6363112 3435529 484610 1116306 1598947 6167878 2903262 3254098 1800914 3335931 753612 691964 1337466 1608236 3807880 3969996 4280651 4357910 Ile-Asn 0 0 1147372 1104281 292359 158848 557454 916606 392052 838875 924708 3454358 2242193 597541 793700 1344597 505577 318620 49025 312753 830844 862418 892598 854586 Ile-Asn-Lys 0 0 0 0 147377 7882 14416 20729 0 8942 9801 187006 214465 52397 109730 82220 8760 7512 0 0 31801 63244 53064 69622 Ile-His 0 31056 2775522 2205476 187724 177009 711742 1399766 491481 995604 943607 14482070 6692340 1018185 852424 955397 1502694 633355 105448 411773 1543299 1600573 1761336 1867382 Ile-Pro 0 158087 6764399 4382893 267695 641429 2430946 4260285 1573116 2410088 3645513 33087432 15839446 2278847 2474713 3016610 11664153 4904882 1091029 2215942 4592974 4874168 4539852 5056018 Ile-Pro-Arg 13000 100603 1209726 1137518 250395 301963 732481 748242 242798 289380 301242 2300722 1143936 355426 171080 451109 223897 77243 7777 47221 480918 574263 590336 537126 Ile-Pro-Ile 11403 27429 93662 223810 125236 100651 489941 308824 81980 177891 368368 1748952 826508 213569 84407 62742 342258 2291552 9205 405396 806701 860706 803416 838675 Ile-Trp 117581 344733 650868 659586 127455 126459 647714 1013335 583508 838038 620611 1525640 962662 802457 744291 1236704 1861117 701673 58395 364130 848567 788658 905278 915759 Ile-Tyr 0 11482 587709 353051 10030 61452 197845 265980 238169 435751 253900 466964 420398 240003 294991 396946 125920 109103 30323 129371 244948 233709 233248 233378 Imidazole 23665340 19789028 1382208 2616682 10070067 6596620 4768482 6316708 3805988 1446865 1611470 3471517 3879593 3026204 2498325 2443014 1727568 3847629 2803245 3381788 4430770 4572520 4499652 4684624 Indole-3-carboxylic acid 0 0 32919 0 0 0 0 335487 250895 245893 1169188 1606162 1340776 259080 80222 106092 5001717 4866295 1492451 1444239 668781 720891 785808 775462 Inosine 4851 5738 576976 804035 1859697 497173 1137506 814113 282387 76189 21765 684761 492846 159112 498071 143972 62413 51230 566937 1021553 774068 755608 759489 702190 Isoleucine 163517 1433350 46830568 34772476 3121505 4756434 19383304 28590362 13168347 19860026 18294042 107865640 58156724 13676089 14879744 21724088 16162980 6336790 2163728 10741722 24973610 27092236 25849184 27853834 Isorhamnetin-3-O-rutinoside 0 0 0 478373 1214058 1257856 1449775 1065019 65779 7108 0 0 7580 0 4287 0 0 0 0 0 167216 144323 155525 159735 Isovaleryl-L-carnitine 174374 169241 410676 166183 147022 47616 80491 334986 50443 47908 451249 536981 309231 156660 91938 64865 12833473 9805930 479742 304982 1015863 1105014 1089300 1102374 Lacto-N-triaose 0 0 28731 0 0 0 0 6352 9629 22865 160078 243640 182609 5341 0 0 2082753 2160742 351034 397924 184654 219279 177711 196558 Leu-Arg 67576 794510 1345953 3448147 9975908 3861418 5341016 4252716 1672184 1330056 669011 1256916 1128005 724865 1355263 1067715 1397048 1642114 476296 521226 2789500 2822222 2887173 2946610 Leu-Gln 179290 194249 726601 914950 574976 369072 1424198 1074610 424192 722616 971498 10593861 4167477 957024 1092060 1060148 770077 291990 268092 479982 990089 1124052 1154980 1204596 Leu-Glu 75385 119646 825800 1112058 370965 255298 870732 1190602 488362 647013 506664 6334286 3432056 614245 748209 820301 866827 328490 462180 560984 719735 826963 755473 824944 Leu-Leu-Arg 0 151946 466599 141295 532549 159874 378601 211258 13917 10879 0 329690 159148 106686 236603 318004 16125 6254 0 11010 208827 190343 226207 281591 Leu-Leu-Lys 197836 565815 68284 10590 675614 35328 6855 20465 0 0 0 9762 0 0 0 13038 0 0 0 0 102230 88096 103219 96524 Leu-Lys 0 77636 507163 536717 709763 332258 841643 801032 137854 212877 248151 1105115 657755 377594 354688 403151 626013 346075 380472 333313 1121257 1139639 1170130 1211738 Leu-Phe 147387 331706 4677924 3278962 1652357 1068467 4897412 3388897 1727546 2350458 2665798 5848760 4139172 2371397 3030773 3136219 1068411 1103056 319152 1169296 2285102 2562641 2554784 2441014 Leu-Pro 7041 21478 493079 1225758 922588 880289 1530089 1725790 681361 1092109 2469068 24432084 19413698 6353813 3498206 3431981 1289241 443744 63514 295854 2779878 2726100 2829033 2816231 Leu-Tyr 0 0 334159 296211 38548 18365 85211 241728 139364 193508 94749 331041 229057 153617 147222 258134 160961 115301 6958 7606 149082 130544 130743 148071 Leu-Val 16261 64836 706706 384540 135049 156147 529494 464894 252013 189277 136626 228045 166114 195007 289651 244038 312795 222858 384719 498854 361999 460911 394385 395852 Leu-Val-Lys 7520 123385 0 0 4051118 146720 49285 8128 0 0 0 0 0 0 0 0 7011 0 0 0 208820 258704 266153 300619 L-Histidinol 0 0 0 0 0 0 10465 26587 4654 14482 143719 169768 138629 50375 26710 19687 4469 4174 0 0 103506 118453 117034 132727 Lithocholylglycine 0 0 7883892 2025213 156680 112503 355213 1970248 146368 3813056 2652950 1279249 452407 331702 434888 172607 1343317 127213 0 5115 1047594 1114170 1002768 1102813 L-Saccharopine 0 0 0 0 0 0 0 12462 5110 10118 116253 937570 1460717 227243 86629 65390 0 0 0 0 32504 41187 53228 19364 Lys-Ala 643136 979804 1290965 2326911 1475861 764030 1384385 2376297 860074 945193 1317822 5346746 4962570 1435302 1861792 1797372 786374 234153 131355 352586 1748732 1774147 1905928 1658472 Lys-Asn 0 55471 1783158 2467541 859946 596009 1384332 1942282 378861 910224 1284965 5281663 3352940 1333506 1022339 2096808 1061439 270683 35142 147573 1114387 1203943 1163899 1258875 Lys-Gln 0 13075 689473 1311919 1030544 719207 916724 1141905 227479 349222 415110 3262408 2279380 507394 904561 781953 937257 158752 28895 76909 673179 725183 824678 806933 Lys-Glu 7049 23247 764679 1085356 679779 411766 680975 738988 241014 306159 335540 2281615 2256898 386660 449425 565508 1986628 256292 134160 278525 536114 548511 610516 576437 Lys-Ile 0 92117 2542165 2812386 1221612 902544 2202058 2450714 428098 812810 672265 2285312 1692048 902493 752205 1249758 832956 529065 94350 371616 1548036 1637048 1587466 1643632 Lysine 875100 6000170 129100064 96454464 23686308 30960964 67676040 113085184 57931884 89661592 78203592 192677216 136219152 56921924 71561920 91178304 93455256 46432008 26048502 55920224 72927688 80280952 76709568 73590928 Lys-Leu 178909 397520 8821425 6613064 3335955 1955998 3907034 6919284 2885253 3490953 2523295 11432273 6702716 3495778 3433339 5583760 2803594 1643022 824349 1047192 3763206 4296694 4104959 4104253 Lys-Met 0 0 574339 1839271 99480 39893 243024 1378812 129625 487746 487700 2190500 931021 273226 355406 844576 252574 16324 0 62082 376619 368298 403321 395120 Lys-Phe 40268 102388 1240760 1736794 792037 377707 800654 2292770 878615 1278641 868688 2227216 1497238 952060 1199050 1987307 915081 394662 397981 388152 1120530 1305868 1239103 1301399 Lys-Pro 98767 123024 677305 1197402 236582 391098 1916053 1339179 339759 744999 1632680 16993256 13651546 2970120 2311123 3412866 1512167 480673 132010 1074678 1999788 2459493 2107484 2013040 Lys-Thr 0 48441 3121654 3641909 760257 259059 802243 3446763 947368 1968035 2992669 21618926 12556430 2873509 1839724 4364854 2532736 1265436 94108 258624 1711298 2180285 2083959 2236461 Lys-Trp 0 0 327740 483404 137650 132609 244697 418867 280682 589117 209918 384946 282386 192410 271475 352697 648286 342227 69931 116712 280499 304225 257423 348721 Lys-Tyr 0 127732 1894557 1619555 354130 282053 441896 1687323 1033114 1621346 1156476 1226951 895077 872865 1170368 1719336 771826 455677 360772 375597 701518 718844 720056 682612 Lys-Val 79748 311788 1785355 3226297 1824951 932578 1790252 4224230 1690041 2017987 1659668 10352375 6929942 2662235 3070231 4297871 1564211 456605 211291 720624 2963782 2991084 2895960 3054955 Met-Arg 0 0 84774 152094 421912 66670 73170 213005 15806 89682 43224 515514 434194 12369 80416 106349 7594 13157 0 0 99527 102199 95455 99562 Met-Gly 0 0 323298 801676 612586 313610 341583 434191 108135 281894 275097 1027699 616246 139500 127769 311392 82323 19865 0 0 169856 179242 185042 175638 Methionine 0 70592 3552643 3653315 711231 571451 2277988 3730260 1297532 2681820 2287287 19471386 10434779 999772 1783717 2130365 3413327 835609 224775 1344209 2895249 3035639 2903362 2811788 Methioninesulfoxide 69850 306050 4619572 2957101 398870 524258 1594276 4399744 3506485 3128195 3699266 14467725 12418131 3923742 4053342 4008094 1965235 1322674 851407 2550804 4931126 4818045 4685636 4876030 Methylglycinate 24780 163787 30742 117058 18479 66415 123478 134857 17960 34617 189579 160798 246956 164197 138529 134265 10902 9187 7743 11033 67879 79654 90023 41616 Met-Phe 0 0 1452344 298996 45664 14790 84844 189027 98590 81759 84393 233022 156165 92278 217778 168064 19130 13004 12405 40526 126506 134693 130773 120090 Met-Trp 0 0 1696872 1291972 5239 122331 389181 1290280 430506 868616 1171104 1578047 1603567 648694 692458 1117164 374956 586566 56917 235127 608179 645046 640814 601905 Monoelaidin 0 0 0 0 29140 11487 98027 70626 14145 31985 409220 1038317 1144800 563210 538687 705445 15673 0 0 0 199342 178919 207715 203698 N,N-Dimethylarginine 39290 82838 399917 935286 941635 632906 893004 1367648 886958 1435600 1691363 3393270 3976423 1333742 1200289 2778400 901986 778356 258712 956320 1076816 1015058 950273 1055886 N2,N2-Dimethylguanosine 0 14739 72275 849995 768591 1860604 3077030 2692382 1051578 1046561 1277934 1698044 2292584 1110135 1659839 1563937 157221 227423 233748 1307844 1078648 1068929 1205189 1159826 N2-Methylguanosine 0 0 0 36636 78376 79746 174634 26642 0 0 5681 24916 29118 5069 0 5073 0 0 0 17657 24238 14777 24074 15499 N8-Acetylspermidine 289473 364410 178387 841711 555230 1262547 1229502 2482038 2371323 3355719 2495412 3163128 3325086 1326295 2179727 2440304 428534 551119 686564 2092717 1400468 1415318 1432040 1462778 N-Acetyl-D-galactosaminitol 21430 36693 59536 596255 143659 287939 355135 832238 504718 929168 742352 1042902 1191121 631777 876563 1629224 343617 338713 308227 588203 460892 507955 509146 476248 N-Acetyl-D-lactosamine 31087 163424 31482 112787 19734 45896 56709 138692 117798 215531 513773 105402 103119 108725 62570 140754 8218730 11228665 1263803 2857096 1251684 1110795 998909 1086542 N-Acetylhistamine 0 0 0 0 0 0 0 9307 0 0 18489 56057 80418 105801 45273 39209 152717 191143 0 178031 0 11484 10258 12747 N-Acetylneuraminic acid 8527 24915 0 42374 92673 155204 289525 248228 51696 80986 360423 1197550 1253486 204641 134299 180185 301740 204059 24279 97463 160360 196181 165483 173464 N-Acetyltryptophan 4925 0 36111 159881 17674 0 0 775178 276028 199645 732064 861503 1096068 1213820 432053 369892 8871 0 0 0 389048 417079 426706 392900 N-Benzyloxycarbonylglycine 0 0 0 0 0 0 0 18803 6965 8178 26737 18253 69835 56491 21922 16059 0 0 0 0 10081 6135 0 6742 N-Carboxyethyl-.gamma.-aminobutyric acid 0 0 0 154699 182668 106898 229289 552266 310918 454195 2100757 16844204 21403400 4322531 1951106 1465968 16788 6445 0 4919 740559 778920 809044 855418 n-Dodecylamine 4968 0 0 0 0 4903 0 5931 0 0 0 0 0 0 0 0 0 4947 0 4857 53022 69956 74274 45971 N-epsilon-Acetyllysine 5590 18176 164280 53768 86618 47692 119852 131469 46309 49352 49314 451504 355387 54286 39959 53742 140922 39731 0 72102 90840 104557 114204 106574 Nicotinamide 7629627 6079714 4412101 6192562 3658349 2513604 2897362 10633136 6222415 8632311 3169632 2705672 2617553 1141934 2280118 2222629 1158106 729740 915538 2062314 4539096 3975755 4000162 3930596 Nicotinic acid 956929 297854 91349 477804 652926 93165 149676 1814321 124645 215893 250573 587209 456526 195350 161482 199508 299766 75117 97659 1129431 440137 428437 452066 445557 N-Methylanthranilic acid 0 5339 9036 15266 22833 0 0 1814 24761 20776 40085 137593 27377 92481 90495 31629 321501 295175 44301 28480 67699 23275 57643 39141 N-Methylglutamic acid 94680 43292 11774 288762 699862 303683 312616 162120 4575 12146 92193 1076823 714849 177354 90476 65429 41068 50570 59583 26200 208986 241333 241802 235454 N-Methylisoleucine 16559 166115 0 5091 188691 5099 5838 241764 79490 58406 476855 1642457 1708984 786596 227822 165789 155631 7166 296082 11026 211624 217573 222875 216277 N-Methylleucine 0 0 11973 177708 369955 196667 264434 25439 4465 0 4606 53424 54952 12834 4726 6142 0 0 0 0 76326 63316 67937 47758 N-Methylproline 210437 135290 76660 3925375 8978889 1395443 1042760 709751 33515 45712 165808 372472 353802 156999 32530 32421 4811586 2409664 189191 229080 959991 1059129 1024664 1078485 N-Methyltyrosine 0 0 0 16544 0 0 0 112006 122713 98188 144986 247844 276066 174406 139775 106004 0 0 3966 0 22438 28505 27536 31863 Norleucine 264247 3051794 58900376 48736132 8562289 8493663 26919090 49681812 26784984 41653128 34998496 137640416 83883624 22590068 32271990 43184692 20281222 10444360 7046380 21941170 37466172 37211068 36680800 37251688 Octadecanedioic acid 0 0 0 88308 0 0 0 0 0 0 120106 107584 312025 73308 81001 22394 0 0 56471 58323 35503 23692 32512 26552 Octanoylcarnitine 7321 23738 1166756 443250 256326 84470 114537 295195 118615 210854 286779 420825 326573 195610 188317 219704 565517 263930 47567 86854 254250 240927 252789 208888 Oleoyl-L-carnitine 0 0 268954 383548 153500 32896 146925 214875 867355 2614802 3876631 2518116 2105144 724388 3649310 5052914 679510 276848 6273 289704 901438 951243 932408 840293 Ornithine 511429 555301 531343 157098 186355 45414 114590 190379 38197 42215 116786 766929 473890 166150 514805 142054 304241 514854 73945 271892 337827 346011 347180 354752 Pantothenic acid 74049 65060 1895424 1392157 1280617 418289 730054 3456105 616583 1093438 1555806 10448417 6585880 1116700 532193 696424 5198686 1510954 96042 748497 1671591 1633518 1610122 1729266 Pentasaccharide/ maltopentaose 0 0 0 0 0 0 5098 0 0 0 0 627848 151371 5576 0 0 0 0 0 0 0 6048 5333 0 Phe-Ala 0 65469 985057 1032744 90750 127758 369473 1077448 368420 725540 1405799 2970809 2128630 682712 803330 1060925 395924 260050 247711 319962 599385 614142 589856 619748 Phe-Arg 49781 284739 413844 278002 2547863 1055170 1123850 396824 196691 174451 139814 848564 245218 143056 377969 247234 136115 157294 135331 74078 605338 664515 624261 637359 Phe-Gln 0 0 264215 505104 60246 60191 326052 454437 191080 496901 448926 3130641 1842249 297356 338807 482156 234453 203385 99879 172617 363043 384209 378102 390333 Phe-His 0 0 0 151571 14056 21642 192120 313309 126587 108020 98203 341420 204969 163669 390058 169687 20263 13508 118714 208883 162665 168495 168490 216836 Phe-Lys 5754 92535 135271 259520 1145680 214632 364971 378149 32728 92278 139420 413739 322708 190662 288792 230370 108245 33392 199241 194714 460739 452761 450261 499241 Phenylacetaldehyde 3735 0 0 17265 70627 29243 11106 9419 0 0 5301 12657 12901 12160 0 6179 85668 72797 0 4398 85585 96119 99910 106268 Phenylacetylglycine 0 0 0 6322 0 0 0 52161 11591 20020 81940 94679 97305 85099 31879 22449 1089453 833214 44421 90316 128126 138656 142997 127252 Phenylacetyl-L-glutamine 0 0 553762 446014 403790 298065 461727 346119 287459 500212 371320 266496 255399 166657 226005 382312 458281 444636 113148 379720 262082 286754 267077 282366 Phenylalanine 1243095 9898683 101071824 84355016 22647310 16227584 52047364 84899432 34882804 61004580 55833952 202744576 122585048 35821988 44142312 64736632 33452260 21873930 10299372 27696048 58291040 60290860 60304316 60103992 Phenylethanolamine 441067 337415 68746 870156 183180 160158 134773 3294692 2015972 1729966 4269466 6276474 7563280 7089195 3574793 2843404 124496 118190 132158 125668 1682420 1633010 1676050 1717353 Phe-Pro 28103 49244 636460 728356 130658 206302 916627 1309119 195302 625118 3019911 39441936 17203296 2513058 1030815 1180373 4151087 2260124 129118 395381 3969090 3986889 3829646 4696365 Phe-Trp 20063 28804 517200 718857 11871 28928 164531 611631 192658 454948 565218 833433 678783 338049 291469 491110 124476 180303 12075 78444 321039 310636 310050 307731 Pro-Arg 0 412235 350884 279758 2334870 3590786 5392213 462831 136683 223859 674585 2668825 1607008 3026038 1103756 2201947 397776 661729 79873 322121 2867122 3053936 3045988 3514832 Pro-Asn 0 0 430618 628225 464144 178894 574243 417618 13476 24364 234624 1187807 751151 134346 73646 90728 5513223 1424312 15023 168791 559092 533188 610003 647871 Pro-Ile-Lys 0 0 179738 346097 141874 176881 663094 224913 20787 15773 1467 495768 260641 40679 7564 9016 4421110 2594486 29036 5912 441678 507228 530570 534607 Proline 1187825 932408 1171902 2141112 2986950 333125 1533068 4613437 1658966 1814367 3460419 25209144 15185913 1861145 3162493 1424894 4335470 861249 769371 4500173 7935367 8413542 8307219 8231666 Proline-hydroxyproline 0 0 0 0 0 0 7465 6404 0 0 53876 334081 227104 23583 0 0 0 0 0 0 145635 162876 147173 196913 Pro-Lys 8786 8041 403806 457653 299939 338520 895945 683187 135566 343812 847491 5961355 3974934 849697 668459 1165937 1428920 404434 52252 438136 785752 918981 877405 883921 Propionylcarnitine 357530 569895 1552190 673605 494113 151231 264711 1164477 62040 128835 543494 2079182 1474836 534664 119323 137905 12028132 7853856 223748 305736 1402548 1324401 1388270 1362537 Pro-Pro 275502 366332 421893 1406646 249739 290629 1191816 2461724 214501 1263144 7631294 90235880 47893312 4648969 2765176 7431504 8208286 3888628 281077 2702690 5516085 6416859 6656494 6311045 Pro-Pro-Lys 0 4749 13998 31969 0 7319 78009 107180 0 6619 105107 744182 427169 87036 0 27692 2919008 661661 0 29013 203611 234804 260633 253453 Putrescine 3055830 3457057 790369 1400292 1514708 1719101 1716987 1368920 435501 565718 1837947 2423292 2166916 1723198 726784 1867914 1011951 1965816 692614 2816709 2301757 2181165 2309082 2234928 PyroGlu-Met 104318 106654 0 239506 99026 150831 255267 727190 343223 577975 2718018 9720679 8276140 1330654 1300765 1217100 31120 0 0 0 949886 894429 934870 916330 PyroGlu-Pro 0 0 23517 291276 73814 91687 419327 538482 9665 227459 1809441 24946084 12941026 1747352 546774 524325 1601034 374176 22816 171947 1639094 1648746 1786017 1807581 Pyroglutamic acid 172993 215313 822098 1244747 851172 500541 1287269 1450503 638789 954630 1140021 8409677 4640404 922051 948883 976936 11141092 1091068 386048 1249154 2099656 2258556 2256236 2257200 PyroGlu-Trp 0 0 12882 25801 20721 36778 65912 218887 166616 66874 353484 414592 457916 509490 501139 339584 5728 60434 0 97352 143106 167204 183739 178023 Quercetin 0 0 0 11380 6686 43891 103054 187517 9758 6469 0 0 0 0 0 0 0 0 0 0 16713 15623 36295 32817 S-Adenosyl-homocysteine 0 0 0 0 0 8476 0 7610 9662 20032 103698 279834 367190 167310 72455 85697 0 0 0 0 42718 40212 46173 49697 S-Adenosyl-methionine 0 0 0 13303 5789 0 0 0 0 1627 0 112740 125989 9514 10908 3094 11720 0 0 0 0 0 0 0 Salicylic acid ethyl ester 0 0 0 56337 0 0 0 104437 61140 66805 128987 314886 367734 197361 158219 121142 0 0 0 0 32822 35127 45042 34572 Ser-Arg 5892 190586 1828143 2404988 4547938 1413265 1877106 1717720 382050 802779 1132102 4689486 3443074 1303895 1105633 1892180 923087 403515 102972 161529 1244319 1321367 1381462 1312258 Ser-Asn 0 14680 531004 499606 151662 298173 671929 319301 244217 285705 202139 1225599 654969 193424 258037 313548 146044 86231 41731 162985 323513 309513 296981 350043 Ser-Asp 0 0 102612 255703 96131 41678 185033 162472 125594 172886 109256 579343 352398 91500 116041 210655 69025 9588 0 106886 164183 163568 143910 149038 Ser-Gln 30857 158083 3041016 2219340 777490 508542 1022296 1713704 739295 1206598 1160721 8716219 3843910 976341 1003904 1211588 1896640 520884 405956 605329 1691236 1810424 1837107 1964717 Ser-Glu 0 78212 1028620 721230 288155 148052 347189 563573 325063 477091 375368 1594693 998821 203913 381662 366859 1571521 423749 269520 428179 553070 570455 576626 532228 Ser-His 0 0 593491 1323403 156861 191683 494666 823858 353104 441334 526410 3437438 2466876 476073 655066 649165 326871 107390 62542 196708 488211 497022 552010 555661 Ser-Ile-Lys 0 6727 776165 326174 855948 57419 166916 404288 94071 114820 89658 746310 491031 181080 221383 353934 10069 0 5789 0 167292 150234 151031 160104 Serine 143030 341720 2577856 2614825 1456283 650729 1945159 2481307 1376509 1848530 1861294 13572925 7871963 1378671 1848828 2254191 3602041 1743305 567444 2385301 3254674 3503065 3411196 3369983 Ser-Leu-Arg 0 39309 5531 66956 419322 55325 181920 131624 14269 5958 15328 93921 84572 55584 143870 98820 17888 0 0 0 176081 166979 174269 176559 Ser-Lys 0 138135 4226294 1674872 526920 422377 1008888 1503519 446213 758049 679801 3974226 2272578 926784 904019 1243080 1224209 351717 107550 209212 876945 909197 933822 1082420 Ser-Pro-Lys 0 91163 4058861 5354568 498426 228865 589266 5278989 992058 2931384 3639803 19626238 11035297 3668897 1402105 5713424 2644082 711781 12831 130055 2424788 2334241 2558421 2380174 Ser-Ser 0 105525 1686520 1200482 226417 292379 760139 1029942 602455 667754 534864 4199668 2021614 521700 861013 911711 541744 265815 224665 623863 954063 1019515 1044022 1047232 Ser-Thr 0 75020 1539287 1531578 246809 239522 851696 1423914 729000 1030440 819867 5171426 3070708 718559 1372491 1497366 848949 353617 235568 654627 1099270 1117712 1164674 1101309 Ser-Val 0 116261 2317204 3156244 560563 548644 1909542 2438071 1244380 2191333 1591875 5754416 3390066 1458228 1957494 2467992 1116204 552922 475894 1050470 1663474 1764408 1955130 1921067 S-succinylcysteine 0 0 0 192747 140001 108396 177622 144169 113984 511146 288370 447086 493681 73807 154096 305601 107727 5842 0 32404 115963 124083 132388 130044 Stercobilin 0 0 15898053 3557447 758579 1009630 1803260 4958008 2095506 6739676 7234961 10279309 9259892 3058118 4168332 7369808 2407149 1397750 554173 1269590 2919112 3595546 3109267 3173507 Syringaldehyde 0 0 0 86550 258115 251153 321535 161335 4457 0 6631 9273 12060 0 8915 0 0 0 0 0 25497 25899 24332 28012 Tetrasaccharide 16798 5630 0 162222 19763 42319 31223 828598 938989 1353411 3205389 1327170 1602472 4067019 2702642 1950453 0 0 0 0 1005709 1074089 1069529 1152814 Thr-Ala 0 50250 1090236 1188405 587284 160525 431991 1649374 592678 717521 674439 3591591 2354701 602596 1310070 1190328 241246 120750 140247 531451 818724 843963 797215 869290 Thr-Arg 0 307404 667341 2334131 1823309 785388 1520186 3064338 616574 954388 1617561 10480961 6275834 3355103 2495151 3842688 2517886 2218628 172934 423546 1941394 2405347 2263693 2370711 Thr-Gln 0 0 948132 1475178 149640 156105 414685 1383395 554965 1368043 1392171 5338810 3481407 1040420 1625796 2431687 1774124 332872 139750 381693 1209529 1221498 1204929 1257764 Thr-Gly-Thr 0 0 142554 182608 20051 22777 127620 211097 94483 87011 98569 883645 490898 81442 266966 192722 26915 39376 0 61552 147576 141685 158861 162952 Thr-His 0 5655 831416 403985 23948 37569 198892 527020 170266 233598 375381 1231456 928632 228687 393438 366450 373619 105632 10060 101827 362735 397867 433600 390851 Thr-Ile-Lys 0 0 93013 74898 283458 320281 1140151 118496 15388 30052 11363 66267 49379 18344 69931 34002 822996 111650 0 5840 159073 170050 178050 157210 Thr-Phe 12232 41140 262765 509966 83861 34807 124872 320748 124305 225772 175964 525003 372565 148112 233844 284237 161574 134998 93309 101503 203219 188157 192082 229962 Thr-Thr 25288 52943 630459 1221307 296612 138770 423495 959156 473337 864271 760986 4349828 2510986 692545 1038164 1375166 486541 402134 93430 468833 816004 800879 784175 811397 Thr-Tyr 0 7860 360891 490668 26731 39846 209381 343154 137959 241020 379415 676527 409004 250191 290281 464031 111150 81514 9092 115418 201197 203973 232016 234291 Thymine 0 0 0 17540 4836 0 88716 355272 257588 166638 92496 521932 444853 105564 392398 214517 50441 10966 0 484152 338161 330457 308767 287715 TMAO 84921 198900 2308335 3589998 1486690 1983349 2472104 3543611 2104748 4228559 4383372 5502726 5353218 2555923 3625719 5562824 7599058 7270990 2479100 3542162 4020032 4022023 4440230 4292828 Trigonelline 297542208 182019616 72499352 79595496 42063320 11262676 8860564 831065664 40034720 52440748 140255856 497632416 438203616 153675216 58553888 29679136 44850532 12530481 5487772 9282812 161653440 162017520 161699264 164801040 Trisaccharide1 1309832 487262 12031 2964613 1445201 996012 827884 7547204 10789915 10305310 11184713 4970950 6703714 12283308 12707245 11307515 209359 6677 38403 43665 10176839 11625791 10591307 10985432 Trisaccharide3 482590 218303 0 548548 679792 865167 973715 2277405 2872357 3469095 7395730 1300842 1094259 1116255 730137 583268 5523194 8833830 3848434 2217988 3274085 3218776 3008666 3005887 Trisaccharide4 23698 4566 0 234285 598578 666642 624509 384313 46202 71979 244412 55401 84643 142799 108634 69931 220638 211139 1150 5283 249945 274002 221689 258611 Trp-Arg 21574 251644 1289372 3060969 805305 924428 1564138 3056366 887632 1501008 1625776 4337692 2234365 3194548 2461870 5427782 3822363 4305845 625754 904475 2315506 2603433 2669640 2573596 Trp-Gly 0 0 32848 107008 0 0 27476 69445 35765 46289 31576 373315 219557 43556 85111 60346 7433 0 21469 59935 77846 88091 95433 107127 Trp-Leu 5859 181182 16858004 7976820 301737 812324 2604417 8976952 4400262 4622843 4520873 16165291 8489847 5459400 5729011 9719352 1361451 953068 654397 1531796 5152564 4844611 4514218 4688372 Trp-Pro 0 0 366229 325068 93760 160880 328904 130633 28708 122069 163437 2433205 984788 229027 139807 181778 6256 15068 0 87159 348536 360820 376770 418509 Tryptophan 122276 2152758 39497504 31620414 4370870 4898472 12849874 34571440 14882907 22257012 16985016 48776248 35246352 13067268 16953744 27219506 10751306 9336680 3787897 11904802 19906958 21979100 20062348 23303088 Tyr-Arg 42894 229992 914097 994432 3764677 1146021 1020394 1464486 605247 1078981 514146 1763904 1840841 1040699 1844363 1944842 622782 306625 1477696 550857 1024026 973502 1018659 974093 Tyr-Asn 0 0 643163 1095130 79603 80054 293708 884435 281863 576498 526071 1194872 858552 403856 488845 851712 98754 130433 9777 107176 458357 401496 416954 446915 Tyr-Gln 0 0 89871 572253 368955 142551 280483 403550 148347 141242 131805 456336 346852 141531 285902 224351 280357 63888 61130 78700 259496 268872 248654 299229 Tyrosine 129811 182462 1767909 2256303 4426808 1974971 2436120 2028423 862611 1215176 1513661 4528960 3482075 1384518 1139199 1352508 542022 399892 179076 507419 1183393 1268791 1435165 1250685 Tyr-Pro 0 0 62029 174035 0 6058 134699 87007 6173 44269 220242 2555361 1147235 150497 82698 179412 569368 241669 0 29825 322184 282121 293634 338689 Tyr-Tyr 0 0 20834 105828 6168 0 5025 10011 13795 39501 22811 18437 20270 23636 37529 50470 16490 25223 0 9338 6997 42764 20134 0 Urocanic acid 2073976 872347 316837 425164 950884 455572 693228 1286277 594051 445493 768857 1641897 2165046 1282668 1563074 686784 681124 1630720 430544 1037581 1021789 1073834 970990 1098477 Val-Arg 0 331477 367596 623129 2093332 1219158 2230684 1090289 312410 359366 436521 2912527 1797398 1002698 995247 889969 904461 527907 375126 436127 1325992 1353166 1351908 1298922 Val-Gln 0 109092 1641510 5175838 1833743 377707 946413 7604966 1298638 2143083 1987140 18848630 10961175 2472403 3489132 4216386 570701 299523 198945 702865 2697396 2730698 3054056 3155387 Val-Glu 6916 79738 956460 1163122 234064 173670 647801 1299077 454149 1049918 965957 7845803 4498379 615545 818841 1299228 2514062 499274 175659 689964 1005738 1151429 1042722 1176708 Val-His 0 0 1921345 913990 185614 111582 487929 1195340 565413 882700 699588 3718971 2433067 630459 1340879 959795 505418 91292 115706 386150 967907 1003899 1028859 1077240 Val-Lys 0 159517 1559626 1233715 502867 393216 783647 1056261 342611 708752 740942 1596856 1244826 821189 760585 1047870 675994 439808 232559 432832 759476 803568 858774 813648 Val-Met 0 0 256921 245607 15136 3841 62110 262193 62189 251132 288477 2609270 1113354 98627 170236 250868 266725 23739 5721 50932 218799 232658 230241 226223 Val-Phe 21624 53455 7155763 2506108 423791 278773 1100309 3131835 1486963 2600650 1864774 4966245 3022906 1345784 2014776 2613626 761626 520132 259778 643385 1515212 1819663 1746547 1785975 3-cysteinylacetaminophen glucuronide 0 0 0 0 9157 0 0 0 0 110220 202201 555857 518405 141478 249686 507360 182780 42499 0 61985 18886 24070 17070 10398 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Time m/z (2R)-3-Hydroxyisovaleroylcarnitine 7.291 262.16565 (4-Aminobutyl)guanidine 9.076 131.1295 (R)-Butyrylcarnitine 5.874 232.15494 1-(1Z-Hexadecenyl)-sn-glycero-3-phosphocholine 5.465 480.34567 1,4-Cyclohexanedicarboxylic acid 1.499 173.08124 1,7-Dimethyluric acid 4.489 197.06747 1-Hexadecylamine 2.021 242.28482 1-Methyladenosine 7.516 282.12057 1-Methylnicotinamide 6.367 137.0714 1-Octadecylamine 1.956 270.3161 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 5.874 454.29388 2-alpha-Mannobiose 9.638 343.12445 2-Amino-3-methoxybenzoic acid 1.245 168.06584 2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid 9.802 274.09293 2'-O-Methylguanosine 5.923 298.11545 3,4-Dihydroxyphenylalanine (DOPA) 8.394 198.07425 3-Amino-3-(4-hydroxyphenyl)propionic acid 7.541 182.07936 3-Aminophenol 1.501 110.06026 3-Cyclohexyl-1,1-dimethylurea 1.152 171.14952 3-Cysteinylacetaminophen 7.698 271.0755 3-Hydroxybutyrylcarnitine 7.675 248.14989 3-Indoleacetic acid 1.233 176.07097 3-Methylcytidine 7.213 258.10934 3'-O-Methylcytidine 5.329 258.10928 4,5,7-Trihydroxyisoflavone 1.15 271.06067 4,6-Diamino-5-formamidopyrimidine 5.475 154.07271 4-Acetamidobutyric acid 2.336 146.08151 4-Aminophenol 1.382 110.06029 4-Guanidinobutyric acid 7.732 146.0928 4-Hydroxynonenal 1.067 153.09137 4-Methyl-5-thiazoleethanol 1.345 144.04807 4-Methylumbelliferone 1.148 177.05498 5,6-Dihydrouracil 1.796 115.05047 5-Hydroxytryptophan 7.566 221.0927 5-Methylcytidine 6.641 258.10925 5-Methylcytosine 5.863 126.06645 5'-Methylthioadenosine 2.63 298.09756 6-Aminopyridine-3-carboxamide 1.881 121.03988 7-Methylguanosine 7.555 298.11572 9-Oxo-10E,12Z-octadecadienoic acid 1.083 295.2276 Acetaminophen 1.387 152.07089 Acetylcarnitine 7.272 204.1236 Acetylcholine 7.846 146.11792 Adenosine 5.134 268.1048 Ala-Asn 9.325 204.0985 Ala-Gln 9.171 218.11403 Ala-Ile 7.814 203.13968 Ala-Ile-Lys 9.138 331.23486 Ala-Leu-Lys 8.989 331.23477 Ala-Lys 9.781 218.15048 Alanine 8.216 90.05523 Ala-Pro 8.233 187.10826 Ala-Pro-Lys 9.655 315.20346 Ala-Thr 8.807 191.10313 Ala-Trp 7.531 276.13504 alpha-Galactosamine-1-phosphate 7.207 260.05396 alpha-L-Asp-L-Lys 9.999 262.14056 Androstan-3-ol-17-one 3-glucuronide 6.128 484.29187 Androstane-3,17-diol, (3.alpha.,5.alpha.,17.beta.)- 6.832 257.22714 Anserine 9.638 241.13016 Arg-Ala 9.732 246.15692 Arg-Asn 10.009 289.16275 Arg-Gln 9.94 303.17847 Arg-Gly 9.903 232.1411 Arginine 9.603 175.11937 Arg-Leu 8.823 288.20392 Arg-Met 9.197 306.1604 Arg-Phe 8.816 322.18823 Arg-Pro 9.565 272.17242 Arg-Trp 8.818 361.19934 Arg-Val 9.275 274.18817 Asn-Ala 8.993 204.09859 Asn-Arg 9.939 289.16266 Asn-Asn 9.659 247.10446 Asn-Gln 9.547 261.12021 Asn-Gly 9.346 190.08287 Asn-Pro 8.788 230.11426 Asn-Pro-Lys 9.797 358.20944 Asn-Ser 9.555 220.09335 Asn-Thr 9.293 234.10918 Asn-Val 8.248 232.12978 Asp-Arg 9.971 290.14679 Asp-Glu 9.585 263.08826 Asp-His 9.998 271.10428 Asp-Leu 8.192 247.12958 Asp-phe 8.288 281.11398 Asp-Ser 9.752 221.07739 Asp-Val 8.578 233.1138 Betaine or valine 7.296 118.08643 Cadaverine 9.203 103.12321 Caffeine 1.278 195.08795 Carnitine 7.844 162.11285 Carnosine 9.701 227.11435 cis-4-Hydroxycyclohexanecarboxylic acid 1.424 127.0756 Citrulline 8.952 176.10344 Coniferylaldehyde 0.915 179.07051 Corticosterone 1.085 347.21985 Creatine 8.202 132.07704 Creatinine 5.102 114.06641 Cyclo(Leu-Pro) 1.359 211.14471 Cyclohexanamine 5.229 100.11232 Cystine 10.035 241.03178 Cytidine 7.025 244.09363 Cytosine 6.128 112.05074 Dexpanthenol 1.931 206.13911 Disaccharide1 8.008 365.10629 Disaccharide4 8.557 365.1062 Disaccharide5 8.998 360.15085 Disaccharide6 9.003 343.12436 Disaccharide7 9.349 365.10638 Disaccharide8 9.465 360.15121 Ethanolamine 7.383 62.06034 Galactinol 9.821 343.12445 Galacto/Lacto-N-biose 8.879 406.13309 gamma-aminobutyric acid 7.839 104.0708 gamma-Glutamylleucine 8.171 261.14536 Gln-Ala 8.887 218.1142 Gln-Arg 9.889 303.17847 Gln-Gln 9.451 275.13571 Gln-Glu 9.325 276.11984 Gln-Glu-Lys 10.004 404.21497 Gln-His 9.851 284.1362 Gln-Leu-Arg 9.313 416.26245 Gln-Pro 8.668 244.12993 Gln-Ser 9.441 234.10913 Gln-Thr 9.175 248.12477 Gln-Tyr 8.404 310.14056 Gln-Val 8.204 246.14554 Glu-Ala 8.922 219.09818 Glu-Ile 7.976 261.14532 Glu-Ile-Lys 9.31 389.24063 Glu-Leu 7.925 261.14517 Glu-Phe 7.995 295.12967 Glu-Pro 8.788 245.11382 Glu-Ser 9.511 235.09312 Glutamic acid 8.891 148.06073 Glutamine 8.72 147.07672 Glu-Thr 9.244 249.10883 Glu-Val 8.279 247.12959 Glu-Val-Lys 9.536 375.22482 Gly-Arg 9.852 232.14108 Gly-Asn 9.54 190.0827 glycerophosphocholine 8.71 258.11078 Glycine 8.514 76.03946 Glycocholic acid 6.282 466.31747 Gly-His 9.833 213.09895 Gly-Ile-Lys 9.181 317.21909 Gly-Leu-Arg 8.92 345.22549 Gly-Leu-Lys 9.025 317.21939 Gly-Lys 9.904 204.13492 Gly-Phe 7.73 223.10835 Gly-Pro-Arg 9.645 329.19412 Gly-Pro-Lys 9.691 301.18796 Gly-Ser-Arg 9.932 319.17334 Gly-Thr 9.093 177.08745 Gly-val 8.073 175.10822 Guanine 6.647 152.05701 Guanosine 7.346 284.0997 Heptadecasphing-4-enine 4.831 286.27484 Hexanoyl-L-carnitine 5.17 260.18628 His-Ala 9.468 227.1144 His-Asn 9.857 270.12045 His-Gln 9.774 284.13611 His-Glu 9.732 285.12012 His-Leu 8.266 269.1615 His-Lys 10.178 284.17261 His-Phe 8.19 303.14603 His-Pro-Lys 10.031 381.22525 His-Ser 9.794 243.1095 Histamine 8.393 112.08719 His-Thr 9.59 257.12503 Histidine 9.56 156.07716 His-Trp 8.219 342.15695 His-Tyr 8.875 319.14096 His-Val 8.801 255.14595 Ile-Ala-Lys 9.341 331.23474 Ile-Arg 9.081 288.20392 Ile-Asn 8.361 246.1456 Ile-Asn-Lys 9.652 374.24078 Ile-His 8.952 269.16162 Ile-Pro 7.277 229.15535 Ile-Pro-Arg 8.796 385.25684 Ile-Pro-Ile 6.224 342.23975 Ile-Trp 6.373 318.18213 Ile-Tyr 7.22 295.1662 Imidazole 4.703 69.04492 Indole-3-carboxylic acid 1.414 162.05524 Inosine 6.425 269.08884 Isoleucine 7.309 132.10222 Isorhamnetin-3-O-rutinoside 6.187 625.17828 Isovaleryl-L-carnitine 5.501 246.17061 Lacto-N-triaose 9.554 546.20453 Leu-Arg 8.943 288.2038 Leu-Gln 8.117 260.16129 Leu-Glu 8.042 261.14529 Leu-Leu-Arg 8.488 401.28809 Leu-Leu-Lys 8.389 373.28201 Leu-Lys 9.073 260.19763 Leu-Phe 6.351 279.17108 Leu-Pro 7.379 229.15533 Leu-Tyr 7.129 295.1662 Leu-Val 6.798 253.15302 Leu-Val-Lys 8.866 359.2662 L-Histidinol 8.544 142.09795 Lithocholylglycine 2.574 416.31683 L-Saccharopine 9.895 277.14038 Lys-Ala 9.739 218.15056 Lys-Asn 9.997 261.15656 Lys-Gln 9.935 275.17215 Lys-Glu 9.918 276.15631 Lys-Ile 8.975 260.19785 Lysine 9.675 147.11311 Lys-Leu 8.882 260.19781 Lys-Met 9.244 278.15424 Lys-Phe 8.888 294.18219 Lys-Pro 9.658 244.16634 Lys-Thr 9.819 248.16124 Lys-Trp 8.898 333.1929 Lys-Tyr 9.44 310.17706 Lys-Val 9.311 246.18202 Met-Arg 9.256 306.16006 Met-Gly 7.975 207.08046 Methionine 7.537 150.05878 Methioninesulfoxide 8.674 166.05374 Methylglycinate 5.453 90.05516 Met-Phe 6.522 297.12766 Met-Trp 6.56 336.13846 Monoelaidin 5.987 357.30093 N,N-Dimethylarginine 9.045 203.15091 N2,N2-Dimethylguanosine 5.705 312.1311 N2-Methylguanosine 6.622 298.11554 N8-Acetylspermidine 8.973 188.17632 N-Acetyl-D-galactosaminitol 7.392 224.11346 N-Acetyl-D-lactosamine 8.377 406.13309 N-Acetylhistamine 6.161 154.0979 N-Acetylneuraminic acid 9.443 310.11417 N-Acetyltryptophan 2.922 247.10838 N-Benzyloxycarbonylglycine 7.844 210.07693 N-Carboxyethyl-.gamma.-aminobutyric acid 8.25 176.09218 n-Dodecylamine 3.08 186.22209 N-epsilon-Acetyllysine 8.198 189.12392 Nicotinamide 1.788 123.05547 Nicotinic acid 4.181 124.0396 N-Methylanthranilic acid 1.053 152.07091 N-Methylglutamic acid 8.532 162.07648 N-Methylisoleucine 6.669 146.11792 N-Methylleucine 6.528 146.11794 N-Methylproline 7.277 130.08658 N-Methyltyrosine 7.18 196.09749 Norleucine 7.128 132.1022 Octadecanedioic acid 1.216 315.25363 Octanoylcarnitine 4.755 288.21774 Oleoyl-L-carnitine 3.289 426.35873 Ornithine 9.721 133.09741 Pantothenic acid 3.637 220.11845 Pentasaccharide/ maltopentaose 10.275 829.28375 Phe-Ala 7.393 237.12398 Phe-Arg 8.878 322.18826 Phe-Gln 8.056 294.14566 Phe-His 8.743 303.14594 Phe-Lys 9.002 294.18216 Phenylacetaldehyde 5.758 121.06509 Phenylacetylglycine 2.895 194.0817 Phenylacetyl-L-glutamine 6.079 287.10114 Phenylalanine 6.999 166.08662 Phenylethanolamine 5.594 138.09167 Phe-Pro 6.993 263.13977 Phe-Trp 5.984 352.16669 Pro-Arg 9.51 272.17245 Pro-Asn 8.972 230.11424 Pro-Ile-Lys 8.809 357.25058 Proline 7.834 116.07085 Proline-hydroxyproline 8.666 229.11888 Pro-Lys 9.569 244.16629 Propionylcarnitine 6.501 218.13924 Pro-Pro 8.027 213.12402 Pro-Pro-Lys 9.453 341.2193 Putrescine 9.399 89.10751 PyroGlu-Met 6.57 261.09122 PyroGlu-Pro 8.739 227.10321 Pyroglutamic acid 8.888 130.05023 PyroGlu-Trp 6.071 316.13025 Quercetin 1.303 303.05066 S-Adenosyl-homocysteine 8.899 385.1301 S-Adenosyl-methionine 9.815 399.14548 Salicylic acid ethyl ester 3.348 167.07069 Ser-Arg 9.944 262.15182 Ser-Asn 9.627 220.09349 Ser-Asp 9.487 221.07719 Ser-Gln 9.518 234.1091 Ser-Glu 9.395 235.09315 Ser-His 9.902 243.10956 Ser-Ile-Lys 9.237 347.23004 Serine 8.79 106.05014 Ser-Leu-Arg 9.135 375.23605 Ser-Lys 9.969 234.14558 Ser-Pro-Lys 9.771 331.19843 Ser-Ser 9.525 193.0825 Ser-Thr 9.251 207.09819 Ser-Val 8.224 205.1189 S-succinylcysteine 9.333 238.03871 Stercobilin 5.529 595.35052 Syringaldehyde 2.402 183.06564 Tetrasaccharide 9.957 689.21289 Thr-Ala 8.609 191.10313 Thr-Arg 9.8 276.16742 Thr-Gln 9.293 248.12485 Thr-Gly-Thr 9.173 278.13541 Thr-His 9.751 257.12503 Thr-Ile-Lys 9.25 361.24557 Thr-Phe 7.572 267.13477 Thr-Thr 8.936 221.11382 Thr-Tyr 8.108 283.12976 Thymine 2.833 127.05045 TMAO 5.702 76.07588 Trigonelline 7.544 138.05524 Trisaccharide1 9.325 527.15948 Trisaccharide3 9.783 527.15979 Trisaccharide4 10.006 527.15967 Trp-Arg 8.882 361.19925 Trp-Gly 7.623 262.11932 Trp-Leu 6.167 318.18204 Trp-Pro 7.001 302.15073 Tryptophan 6.973 205.09773 Tyr-Arg 9.375 338.18317 Tyr-Asn 8.765 296.12503 Tyr-Gln 8.602 310.14056 Tyrosine 7.78 182.08171 Tyr-Pro 7.588 279.13477 Tyr-Tyr 7.543 345.14545 Urocanic acid 3.824 139.05049 Val-Arg 9.381 274.18805 Val-Gln 8.553 246.14554 Val-Glu 8.419 247.12959 Val-His 9.293 255.14592 Val-Lys 9.458 246.18198 Val-Met 7.385 249.12738 Val-Phe 6.78 265.15543 3-cysteinylacetaminophen glucuronide 9.661 447.1078 METABOLITES_END #END