#METABOLOMICS WORKBENCH jfolz_20210517_145731 DATATRACK_ID:2643 STUDY_ID:ST001794 ANALYSIS_ID:AN002912 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 NEGATIVE 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 1,3 Cyclohexanedione 75360 37605 35224 95905 47955 20859 28006 1366216 82109 87589 175966 356905 398128 172500 69212 65017 16309 19759 4235 11608 161043 174807 178469 181642 10-Hydroxydecanoic acid 29604 39603 56126 33551 34012 40675 20872 48144 100471 32564 55720 34969 62394 32875 56810 30283 39800 43348 53272 156050 72190 106567 110528 118635 12(13)-Epoxy-9Z-octadecenoic acid 10023 4408 250944 72565 8924 7191 13267 264998 172606 36800 262022 85872 206053 101410 98865 22804 4056 3086 8164 23128 122079 166979 182766 225530 12,13-Dihydroxy-9Z-octadecenoic acid 24153 16421 78428 149570 26481 33582 29162 52831 54685 30874 159600 130262 264550 96078 112860 33418 12735 25710 41636 82138 70789 93443 104447 112499 1-Kestose 35168 11615 798 178692 228375 30950 23583 643495 917619 765863 1835384 3355756 7190411 4647578 2409857 1486026 1606 0 0 13678 1055551 1509745 1538617 1776996 1-Methyluric acid 18373 109706 957574 1521980 555074 1066044 1242282 2182868 2851252 2214639 1892849 2616544 2884920 1625032 3914993 3687431 2626679 2726238 1585136 4629036 1801456 2213584 2203986 2505420 2,6-Dihydroxybenzoic acid 11041 18579 30784 135868 184511 155488 170051 216131 141387 184790 198614 875432 749592 249384 184684 200986 2973812 1423854 225085 295866 351387 465932 455891 487844 2'-Deoxycytidine 0 0 0 1814 0 0 19860 62275 40607 9346 15905 90605 90880 24237 60116 29919 0 1602 0 11393 27988 29304 31608 34437 2-Deoxyribose 29439 18990 138851 320084 83695 115571 155132 1253341 1066895 336823 1905868 991465 2165194 2240914 673444 471814 93154 59237 28596 48559 597822 741833 728687 782225 2-Deoxyuridine 0 0 0 11683 0 803 12665 212464 135847 193234 60048 172380 124033 20515 196548 152863 22493 5202 10584 648937 257682 296620 322985 349838 2-Hydroxy-4-methylpentanoic acid 23049 23655 54252 37872 39967 22963 27446 108159 46344 28339 34616 46955 56850 31037 36293 29165 2088800 211551 90884 263412 109254 143816 130494 142104 2-Hydroxyquinoline 31159 38217 298689 54615 59226 35799 38567 161473 208083 197725 388875 446168 609364 254759 316034 275387 124814 34791 21551 38165 111649 132402 137914 133114 2-Ketogluconic acid 44579 30709 170204 288069 171465 338772 376017 269855 189477 175069 314927 350874 412897 276082 227371 208252 785180 797545 186429 251206 277868 379602 443693 468137 2-Methylglutaric acid 35792 67587 58327 69517 62619 63998 59354 244892 201872 90990 194518 214733 334002 265578 129171 101491 68939 66586 54886 67080 100197 124895 131388 141644 2-Propylglutaric acid 22957 20634 17483 219562 482258 361384 464462 217612 31144 24970 36223 50428 76278 37922 30504 27695 18458 18975 14895 21235 129317 156221 155722 175315 3,4-Dihydroxyhydrocinnamic acid 90580 43710 1178 483800 18456 27875 17239 784801 442206 266522 544186 1234470 1665662 560159 576895 582830 22236 53629 37849 49557 366952 410744 433835 424097 3,4-Dihydroxyphenylacetic acid 13407 13455 282576 263787 75674 60640 127731 226914 208881 453284 306704 261776 299762 162950 193890 292256 152745 94626 27957 78382 139235 177237 185082 178291 3-Hydroxyacetaminophen 3214 2860 14781 10905 824714 22878 10333 82419 18889 25075 29082 24041 36705 21871 18110 20103 13548 8003 5279 7411 25322 31130 32849 35483 3-Hydroxybutyric acid 118396 170229 2958116 1860838 1240231 616887 965028 9814662 11097806 8559490 5449994 2090644 3429154 2757528 11944190 13801994 17936206 2549768 7069936 16229314 4934418 6175775 6012588 6132096 3-Hydroxyvaleric acid 32410 26331 269640 174442 131869 113530 126081 243903 116720 95901 146947 200098 246468 111417 111134 113311 2839855 477911 93723 159250 434299 566458 467456 439627 3-Methoxy-4-hydroxyphenylglycol sulfate 0 0 36258 143874 31794 56515 103575 225214 162002 235009 226513 208401 229031 142153 369088 365953 123105 126672 75569 313276 167870 194885 198678 223059 3-Methyl-2-oxovaleric acid 31893 34767 68144 76781 101556 83280 103219 130869 67938 51507 72412 85828 93952 62284 59486 52584 171133 95061 55849 53796 88496 92490 99704 104705 3-Methylcatechol 781 1172 683 1351 821 0 1148 9609 4612 25535 6084 6820 9832 4070 3096 3803 434 0 2750 1424 22599 1584 4294 1502 3'-O-Methylinosine 13007 3338 0 2952 28157 26031 53568 19624 5916 5342 12925 41229 42253 14950 18561 12468 3186 1513 1871 10744 16451 21688 20384 27317 3-Phenyllactic acid 4390 4969 13929 48888 51065 60328 77128 60902 12327 10753 18637 30451 32789 28053 23164 10160 871442 103598 10552 20271 46539 57561 54176 53209 3'-Sialyllactose 0 0 0 0 0 0 0 3156 10825 10227 25460 15469 13096 0 0 0 447475 544800 117210 142613 51235 70393 66024 95633 4,4-Dimethyl-L-glutamic acid 830 543 0 11208 4841 3965 16112 321043 625356 422516 1587336 1921218 1608728 232892 126943 83752 13268 17004 1785 8357 286806 397245 351941 400888 4-Acetylbutyric acid 28923 29777 89558 42505 52784 33858 37325 39095 176342 42592 44150 25888 30798 42302 35273 25656 30101 27931 26350 38689 33766 40971 35434 29595 4-Hydroxybenzoic acid 50722 54941 126081 157717 226367 65130 81623 298651 145398 107689 206189 201582 242343 271792 182668 145396 192189 60095 80440 68743 133404 142118 140042 145257 4-Hydroxyhippuric acid 0 595 147946 119207 63294 61648 89477 115418 102802 244111 194124 116069 144071 65901 110167 192212 140843 129107 33557 87541 93103 110974 107487 120173 4-Hydroxyphenyllactic acid 8738 12741 21517 51832 71067 40811 60865 113761 57031 43122 97377 171188 301868 144303 88159 74536 934495 2245666 150984 204361 132144 185125 164386 159173 4-Ketopimelic acid 22230 21576 18647 54558 55434 42483 50227 207369 243013 95630 186178 194524 388449 313071 194664 110616 15106 19529 17905 22770 91560 122191 115725 132449 4-Methylcatechol 669 0 2792 2510 5081 1183 2191 39349 16085 13753 22729 16292 36588 28688 14742 15439 1096 1672 0 0 9011 8430 13186 10633 4-Nitrocatechol 5186 6562 3049 8510 268126 67637 40533 3449 4732 2318 2656 3518 2427 3152 0 2077 6393 1590 3809 214570 18789 16047 16983 8537 4-Pyridoxic acid 2054 2350 18533 52920 49499 37403 53598 123801 85572 83024 136464 162846 276900 130791 114600 95506 424637 430390 71774 119120 93893 116771 115294 113343 5-Hydroxy-3-indoleacetic acid 943 948 1087 41894 3414 0 553 86654 66207 70874 120846 162440 176211 192013 124159 111626 768 0 0 577 60828 65617 84983 86250 5-Hydroxymethyl-2-furancarboxylic acid 23519 21294 23568 25016 87046 69912 63489 177139 20650 18445 31506 37372 57638 46884 17662 13776 16465 19029 19272 19105 45006 41655 42967 44951 5-Hydroxymethyluridine 19556 12705 0 36216 52662 50119 63623 52181 20344 2893 13571 30715 48447 62576 23789 10818 0 645 527 0 60381 61061 59768 65597 6-Hydroxycaproic acid 45957 70164 264641 133514 88588 103984 127308 157542 317402 116987 119441 109841 160826 120280 150631 117644 416736 162290 149009 584181 274936 367730 362793 356304 7.alpha.,17.alpha.-Dimethyl-5.beta.-androstane-3.alpha.,17.beta.-diol glucuronide 0 0 127866 101844 24546 21448 36431 71799 76591 240385 231542 100993 104697 52528 82341 172332 70069 31405 8623 26830 82910 95072 107967 110912 7-Hydroxycoumarin sulfate 0 3946 14983 263584 44787 15545 20746 344954 383609 319613 348585 405503 817733 924155 730845 468598 22672 20049 2578 11991 287986 330561 382157 401363 Abietic acid 0 0 2160992 91465 4811 984 0 11007 45109 119505 248837 1325 0 0 11398 8672 19821 8891 722 1961 97023 136531 153192 176263 Abscisic acid 0 0 1008 143546 46988 10304 13578 6881 783 929 1189 1567 2605 0 889 0 700 0 0 0 837 5528 6182 6615 Acetaminophen glucuronide 0 0 0 0 0 25784 76643 182260 184605 297926 231513 159757 226089 60710 77400 130502 43699 17292 1908 15561 30370 52004 50591 63556 Acetaminophen sulfate 26998 33343 12754 28824 79110792 149918400 170978160 190030224 154324048 117650216 112816456 89463216 132504272 63843132 112152792 93846488 26913600 33589476 23518064 68701464 40345116 58101408 61756696 76034976 Aconitic acid 1073 0 0 3365 10803 2961 14100 2345 2331 1589 3696 0 3509 3070 0 0 3561 0 0 0 6642 5316 6457 6696 Adenine 1364364 1741260 5517 158901 917962 120271 66716 50582 5944 0 5320 15624 12474 10748 0 0 0 0 10169 2596 69066 65688 68886 49440 Ala-Ala 89241 220857 3704504 1404789 572541 398854 746972 1860096 1294446 1268325 992773 2120822 1700026 971975 1523274 1608824 1337590 1050526 792128 1550606 1662642 1655945 1660299 1879843 Ala-Asp 37670 93064 1596335 1454293 73634 108071 498019 1852351 2016504 2124640 1990157 2585302 1260251 965280 1639808 2073113 697975 440608 113515 572206 1347511 2363683 2327788 2878472 Ala-Glu 40226 140553 2576672 1104403 181719 297381 1020852 1183725 1551785 1062092 529086 1182941 767587 407315 1222444 854537 813974 262713 208707 699187 957559 1601579 1673114 1887842 Ala-Leu 8961 16739 389408 403600 197589 68687 193675 385369 165676 157365 181500 488079 585599 164191 193923 187066 123058 59855 49531 57843 131838 216531 256128 309312 Ala-Phe 1171 9999 289969 533454 98296 50159 130892 414423 292473 322707 307225 455977 607791 193657 334894 278456 80899 61048 117699 117658 131093 243901 245010 280162 Ala-Ser 25299 152749 3436600 1574094 121588 393119 659031 1565213 2485549 2490418 1508140 1642201 903960 715897 1650483 1772826 505558 528154 864963 1981742 1299931 1587860 1597420 1798094 Ala-Tyr 9519 15929 273766 151512 37535 37383 77919 169006 113436 137010 108509 448514 340724 120174 120212 177968 59307 49091 15610 28938 90023 120905 121678 126483 Allantoin 88702 161164 556754 793893 1728652 1726206 1864622 2073368 1502955 906692 2487101 7941604 12344571 8871109 3932450 2707248 10432294 12724782 6002226 4056150 4875118 5947938 5627241 6300357 Arabinose 50576 23557 14734 321958 1131133 387758 416226 44311 19141 9598 14752 16287 18553 17653 11575 11091 16259 15232 5172 4349 86933 101507 96645 103564 Arabitol or xylitol 322343 255383 506744 3172321 4827329 3499559 3241359 1476036 800209 791622 1400911 1649042 2272341 1590085 908526 1040303 840748 950562 538779 891338 1605934 2009413 2053950 2076597 Arbutin 26574 11158 0 1841444 3036522 350181 125310 25226 997 0 0 5642 8955 4127 0 0 0 0 0 0 193220 219624 231299 267653 Asn-Asp 46583 129836 330242 114035 48514 77210 213844 170014 171061 122346 95921 143973 99471 71970 127775 139833 54970 27826 27821 192364 199518 243149 267039 302087 Asn-Ile 989 4296 183517 198100 105710 20247 75631 209886 103985 123314 132033 273386 246300 101937 103717 172734 65428 57461 11528 39132 89423 119329 130299 134338 Asn-Met 0 3093 301907 257979 32318 16517 57820 158061 112852 178232 75581 231794 158935 32273 67360 86235 135110 55449 3539 20489 75646 99394 112273 129422 Asn-Tyr 10225 35393 168860 134893 37459 21521 81034 198567 120092 142725 104359 148986 149780 115627 122485 187331 58793 60297 35697 52424 90259 109829 112569 134338 Asparagine 996523 805446 2505287 3520300 6850980 1009145 1708895 1692857 1507925 1947880 1614849 3057770 3298470 911032 1448537 1623808 1754834 988972 868655 2398544 2040247 2518917 2430954 2421463 Aspartic acid 282679 176307 249902 219356 208740 124584 277150 276797 231085 333710 157011 318289 197490 82203 194369 270786 3556003 389623 181441 744183 726149 883050 1028870 1091818 Asp-Asp 13187 63149 132571 78751 10781 36215 71712 141425 102090 61705 25324 43450 47821 45553 100509 69033 235456 11776 3678 42763 96276 129944 152904 142135 Asp-Gln 2427 16068 323999 99783 17271 29505 136740 140847 145676 130942 97796 98272 95633 50958 96084 82932 315025 100506 31622 103388 136262 169252 177687 203697 Asp-Tyr 0 7205 100849 55792 0 9342 36030 57484 108209 69083 38341 79067 277906 24433 86537 42229 103298 28254 29577 76437 51770 64935 67112 78228 beta-Hydroxyisovaleric acid 88579 93033 658352 347382 239053 203042 225471 585188 525320 254958 277911 335177 374815 277173 294771 225559 530389 254297 218958 330699 266329 336126 335848 356064 Blood Group A Trisaccharide 613 4309 0 727 0 0 0 0 0 1706 0 0 0 0 0 2625 0 9156 130305 230081 1487 1087 0 780 Catechol 56574 54120 12020 22343 25397 15657 17721 39045 33207 26551 42197 52571 60429 38864 40605 35123 19623 18881 11396 16135 25348 27605 29167 30148 Chenodeoxycholic acid 24-acyl-.beta.-D-glucuronide 0 0 35753 75169 37102 18091 46355 51580 48642 189823 179842 71401 78626 28136 49368 90726 24157 20147 1346 17486 43652 57279 66186 76928 Chlorogenic acid 92749 45475 19176 550757 421563 205635 246246 855362 859890 612091 1020474 1400324 2217302 1641428 1391721 1237007 119049 56804 37855 28999 499084 710604 649564 651248 Cholesterol 3-sulfate 125865 50867 237932 371701 219656 77596 264691 176701 191828 706311 961491 269029 340836 155504 347570 716795 185653 185353 23659 173719 297243 330338 446400 512303 Cholic acid 0 0 76768 44809 0 1237 2830 9218 18903 106836 68144 45260 34905 9187 14302 26556 5574 764 3091 12034 27712 29892 33638 36643 Citraconic acid 1859992 1496865 1318938 20051134 2249352 514005 588103 37059676 33369920 30794726 47669604 58654608 67090300 64774408 45120940 37065076 1093470 584015 253443 640706 25110524 26966624 27540076 27767692 Cysteic Acid 248258 26184 273562 11926 1943 8060 5975 17817 69608 48596 51407 11878 28344 41364 56346 54943 6381 4949 14789 38360 34707 48317 45307 61958 Dehydroascorbic acid 1708788 979553 10003 11402739 32030192 16715229 18888074 190262 5893 16009 13840 30739 4086 14050 6589 13265 34571 271232 22162 19935 3513920 4476892 4506014 4667552 Digalacturonic acid 1863 465 0 100664 376532 240758 249177 180910 14558 632 1047 0 0 912 885 0 0 0 0 0 28327 39938 39198 46424 Disaccharide2 267889 63556 643 183965 182387 151551 149557 115361 102482 84716 79600 41556 54377 53379 71672 52137 824 797 1357 550 93158 126239 133291 149187 Disaccharide3 582894 150153 0 149839 251075 251454 255450 162006 170668 110730 151906 85371 82831 58165 38366 31463 2956 32542 25058 1119 147299 190675 207127 236009 Disaccharide9 27080 13270 1773 193005 410944 388404 448516 354770 220669 170747 345536 586288 986455 636317 388165 297823 111358 167745 46630 31175 257669 282219 325598 402999 DL-Isocitric acid lactone 23497 16278 14588 967734 4908860 1573015 3081632 1442679 99014 77219 201255 547893 1474911 362800 174175 125455 40191 31967 6625 16387 398459 554993 469556 552670 Epicatechin 0 0 0 85946 140610 133719 173047 82473 29499 19035 47107 49083 89500 69464 43960 36058 0 0 0 1217 56049 63871 64439 80634 Ferulic acid 12632 12124 95154 119518 34045 17633 18818 202759 159305 108655 215290 588527 685063 227276 202385 178296 16323 5946 11856 23318 182908 211708 219045 236721 Fumaric acid 1181620 1011491 448378 1690036 315597 279004 259489 12172013 7638028 6867667 11949873 14243984 15512835 16345003 9081573 6824394 186626 160149 163285 217468 6191722 6848260 6897025 6778750 gamma-Glutamylglutamine 700 1430 63626 10159 1819 0 1822 6320 2379 5001 3045 70217 41403 0 2100 0 15483 752 2841 3410 23490 28372 33268 30969 Geniposide 0 0 0 29199 36992 33457 59277 27145 0 0 1371 0 1536 962 962 1036 0 0 442 0 7688 12695 9556 15990 Gln-Asp 58881 292756 2716464 928619 279692 251212 640871 1068588 1133328 1023526 683220 828893 622570 410884 716872 991726 981830 407106 185105 903050 918026 1217461 1325392 1494497 Gln-Gly 15442 148021 2068853 697735 98385 117504 425474 601771 324379 357920 830092 1678146 1213228 580091 411854 457815 96059 132122 67874 337895 778240 898116 927343 1025828 Gln-Met 708 15944 431094 457050 41503 23292 58725 418250 252683 272982 235593 493533 371072 83412 162599 233928 180987 73211 10654 48634 190109 231667 260556 291133 Glu-Asn 7077 90151 392332 281381 99892 127455 402151 218989 201698 156632 118170 139554 155424 98808 187224 126916 901864 228663 150107 257140 262123 347109 382091 381773 Glu-Gln 6907 30705 589195 312922 119472 160491 303004 380247 459246 357091 201113 630718 473164 182168 362007 285498 808559 235052 277052 567746 402981 514759 435258 665681 Glu-Gly-Glu 22981 58719 375455 128162 70003 68482 147862 143036 126139 108770 49178 48119 50033 40167 65162 92975 118768 12745 18285 56624 73395 109962 123804 135461 Glu-His 1549 6669 217536 37764 7553 7073 31275 35424 47931 25179 16230 38286 31547 7438 22044 13647 18375 6535 10796 32875 30806 46330 57066 58398 Glu-Lys 6282 19818 257764 148463 116463 91048 140453 142782 136723 85948 79962 86023 111447 73506 94441 108051 226490 101634 69021 151119 101748 144472 153696 153499 Glutaric acid 601851 1365341 1913292 2456982 3313912 2568764 2905678 14651951 9088318 1361904 5408466 3356674 5316162 5611304 3750648 1568005 2022026 2576289 1025936 2843910 3557685 4917372 4488039 5729694 Gly-Asp 11903 42403 469219 328236 92302 205579 599036 319572 286516 213242 176891 252910 190170 103233 149394 223932 151933 110121 42808 405006 343828 408420 463653 480472 Glycolic acid 245930 243404 261703 379157 739071 376587 365995 1316280 311575 267835 335825 312440 441670 344437 275830 259065 253977 249190 245269 251439 323132 359069 334234 330051 Glycoursodeoxycholic acid AND Glycodeoxycholic acid 146108 64326 158409072 130634280 56428512 42416236 85917200 116589976 124022296 198875760 204098656 157416112 172046336 127758296 152192000 213045264 156002912 119840840 36823800 109499512 120736048 155336464 178033600 194638560 Gly-Glu 25995 107572 1838431 857992 93184 142461 558025 867311 787153 685579 498020 728683 614380 407717 610089 679276 1217518 268118 242548 951547 859521 1113845 1140712 1261510 Gly-Gly 56596 90152 1053026 543107 112492 186781 469179 390534 347563 341993 265237 468527 418358 221821 305574 407685 83856 71099 75227 450468 298239 344170 348698 393079 Gly-Gly-Gly 13153 55768 740264 198342 14618 74580 164709 189811 134780 86119 69998 151722 152903 65493 101708 98742 77727 86963 81554 256440 156359 172698 185564 191409 Gly-Ile 8074 22717 349208 338077 70406 63642 169354 348520 202316 234125 218287 573997 537813 153977 224498 246779 119872 92657 60422 160287 211776 289634 309152 330922 Gly-Met 0 3961 379256 245486 21165 18663 141086 179605 89440 125637 95634 325413 172178 31867 81538 88156 94961 56932 13536 67180 130216 190632 197400 209379 Gly-Pro-Glu 0 0 13931 11868 0 2809 7841 11040 10507 6536 64122 54823 45938 26761 20288 33773 319819 138551 6452 106508 29874 42312 42413 50296 Gly-Ser 27984 91260 538562 456231 182866 246922 429185 350163 266488 274500 196763 590217 396290 155086 201128 276684 223441 341476 735734 1522434 662169 664569 713131 806981 Gly-Tyr 21275 41965 218753 167975 28164 17390 71619 132007 137696 138250 110931 222016 176632 80258 140353 134473 81492 101911 34431 142767 134067 176749 189735 202236 Gly-Tyr-Ala 9191 12564 23029 44771 123122 36224 167347 28520 20249 12860 7750 10787 10813 9161 14768 12467 9603 7389 3132 8370 18861 29816 26500 28777 Guanosine-3',5'-cyclic monophosphate 0 0 0 18636 68050 10834 9577 27993 29170 17679 13284 7176 26445 25204 75586 51379 1023 4251 11656 48773 17949 21528 22389 29159 hesperidin 0 0 0 48881 84644 137652 167215 85988 0 0 0 0 0 0 0 0 0 0 0 0 22025 18410 26819 28865 Hippuric acid 17282 17194 3604663 2647068 1892372 1416599 1933008 3058516 2153038 5961614 5038148 5137635 4801322 3871416 5130020 6839600 8096832 5711338 1772714 4058517 3256259 3911201 3997874 4208406 His-Gly 3261 23303 512916 176851 9644 31818 114553 244402 200108 232558 137407 325683 258185 74293 99622 155350 97075 243252 138444 183610 244444 309900 335045 359597 His-Pro 516 1694 46361 33318 0 8454 39063 35152 14755 15640 21080 125549 94937 35417 48919 55481 61275 54808 11586 44252 60959 65823 73780 87813 Homogentisic acid 16590 8432 16218 184288 349781 257854 330482 474638 162510 105945 211957 196099 369432 325329 177392 113522 41672 24494 9940 14744 136950 158996 160689 197246 Homoserine 28672 105453 883875 420351 151367 179405 313287 388578 323781 413802 308217 799038 516737 218085 277595 299788 1181271 877920 138277 1010968 669409 756345 868857 957005 Homovanillic acid 50600 30318 3231 154927 41907 9932 14425 493484 326282 101581 269293 270113 1248526 237218 299748 118340 2593 1026 495 498 82281 192551 168432 184339 Homovanillic acid sulfate 0 6426 3920 161346 164321 242167 334109 227415 137344 136050 392276 416456 628696 419688 372025 325116 9440 7206 0 5839 169836 200192 205462 215284 Hypoxanthine 307593 396326 86527 46999 80130 60969 70752 122488 51345 1459 11990 37579 51634 43209 44865 5800 390481 379440 38428 71219 383837 429042 479639 429877 Ile-Asp 24764 60446 440504 350147 88776 47527 302312 404939 247752 308630 266424 1193244 1098612 249036 262586 330462 282538 68631 34268 127744 197582 309289 289158 337698 Ile-Gln 5034 129163 4109130 918202 123224 131117 401632 1056175 1115111 865367 615624 2574828 1562558 490427 731187 802430 1371315 504515 176690 623376 1025951 1530702 1466998 1729920 Ile-Leu 335905 765715 9719326 6312466 921154 884182 3362254 7178442 4445726 4168983 4153854 12019525 10135992 4289290 4757122 6313282 3362215 1929108 1339760 2709664 4451909 5653794 5908814 6256572 Ile-Lys 440 22208 189101 150054 157407 157033 542340 149406 64709 87472 77434 92777 99233 89897 74144 102437 384058 135563 58035 173082 142181 177451 179967 180265 Ile-Met 0 1304 46264 70201 26011 15025 41013 127330 61436 60708 49998 121874 110015 27207 93122 65321 51723 25262 6819 27940 42052 62354 59775 74883 Ile-Phe 40619 100317 1394099 701628 406478 271651 1157094 947220 685500 550564 662526 1279642 1062470 586756 818616 694462 345066 508636 191398 471657 652110 785847 831382 895113 Ile-Ser 38750 157451 3868544 1779442 312350 259048 769644 2563026 2130155 2652518 1734956 3038618 2189938 1088899 2103470 2322712 1167204 551847 581525 1573318 1749729 2328355 2236364 2596693 Ile-Val 6595 52252 1475445 1038835 283086 253483 1036977 762166 389452 582164 443848 1647295 1106240 393039 505781 466776 677753 322565 157800 565668 717088 1079190 1325149 1481853 Indoxyl sulfate 5342 21454 250055 342996 722900 323814 320909 334180 192486 390267 321332 283191 346087 197821 332568 437429 734250 799385 289110 678872 244151 382430 373648 428078 Inositol 367886 204724 62989 1135374 3279454 535303 546106 717309 172143 246817 749557 2018492 1911438 509741 232196 180960 6310903 8408610 1504438 1615396 1553956 1806610 1926517 2103116 Isorhamnetin-3-glucoside 0 0 0 187021 38790 87940 176198 81330 0 0 833 975 0 648 0 0 0 0 0 0 32017 28501 45097 50280 Isoxanthopterin 0 0 13289 8052 1946 5321 3663 13358 13874 18062 17255 16178 16066 12486 11682 14436 24036 23662 12408 36005 20902 22363 20613 19503 Ketoisovaleric acid 40271 40817 68646 108014 232574 109535 119523 157552 51383 50715 55834 153271 121959 56731 58571 58228 597474 183758 55928 37004 146447 151010 149984 154037 Kynurenic acid 678 664 15576 20565 31708 26454 35377 41483 31778 22410 16893 41684 49820 29320 32782 17951 37340 52325 31576 31985 27857 33652 42403 37331 Lactitol 80056 45615 1259 506782 868939 1206758 1238868 546414 16721 979 6807 12743 31105 23762 8004 4337 35876 406 5736 13448 187792 245725 251936 305366 Leu-Asn 2881 19399 1045166 436583 175366 85902 265805 387610 411429 565930 489221 729472 588192 244526 531605 627609 342637 233618 51053 318809 557029 623839 725342 787177 Leu-Gly-Gly 526 508 167669 111126 4577 22036 79742 69479 30940 41040 37685 113829 92964 25660 21944 36242 16389 40520 3689 26297 52191 73474 73943 71326 Leu-Gly-Leu 1205 8202 749179 48848 14489 10102 205880 62374 95137 62340 21511 76544 48158 36613 56529 94196 16554 30162 1857 28657 52718 77608 93198 102843 Leu-His 0 10003 332654 179213 4015 12445 56895 133129 155012 237405 182524 280026 217702 79118 158649 207188 126575 147843 64389 164922 124065 153229 165213 196001 Leu-Thr 908 1371 92854 131770 9862 12018 66356 158105 101388 101752 84147 204180 220112 71742 110338 98895 50721 34275 18043 68252 79564 117992 119878 134211 L-gamma-Glutamyl-L-glutamic acid 21970 73016 802269 1437069 689776 546667 1361925 1265967 1318867 816973 379392 628374 456022 273949 604535 547844 5247780 420726 99206 550106 691368 958824 1071058 1078455 L-Gulono-1,4-lactone 122340 74589 5172 227010 976968 179827 138962 39935 21068 14011 50824 41811 55787 32025 22001 12289 4855 29317 11281 19847 53884 59513 66006 69401 Linoleic acid 0 0 1249924 46422 4288 0 1879 75594 108391 61868 221355 11269 17322 45644 56473 2508 2954 0 0 4768 82446 99844 93090 112301 Maltotetraose 2383 855 973 67048 191206 105925 114206 192412 12922 3811 95764 2218356 1653912 325104 23796 24701 806 0 0 3601 200309 294570 336722 408785 Mannitol 7719477 1691370 300974 78514384 236339184 92322000 80505616 2619461 639177 518529 953272 894390 1536662 1439195 646062 536650 128977 189083 116988 106810 14743441 20405480 22792184 26638474 Mannose 4276479 841514 125395 3578433 11858089 1057686 644930 2854563 135360 399449 1457920 23394428 14489086 2652196 1152536 604810 620423 721826 69473 274467 3220040 4535450 4872989 5224039 Met-Asp 0 0 25786 64001 9964 8879 52897 59455 45121 29239 25247 110952 58089 10636 53230 21499 17018 5036 3198 31526 33232 43359 51737 57483 Met-Glu 562 3014 156846 155564 35162 26677 129515 181969 109266 98089 56843 213224 165600 31252 88463 58827 166628 45434 9183 30902 89820 133886 136370 145960 Methylacetate 225749 238799 665526 374628 1336515 271078 209882 525583 351367 179500 227198 200081 312487 214412 181842 143164 464660 443077 136117 507551 309076 433497 430388 469879 Methyl-beta-galactopyranoside 33345 27196 7878 15151 0 2770 0 3234 0 0 0 190730 105652 7247 583 0 1033 1003 598 537 26393 22677 24308 10634 Methylsuccinic acid 279310 279938 402527 967949 1655054 615331 859073 3820585 1124996 474199 1625022 1287612 2911820 2042303 761426 487376 164427 181596 120277 183611 981366 1272585 1303347 1347467 Met-Ile 42125 54858 1516187 875766 91571 40997 135267 917913 412410 327689 401050 663767 521174 255661 422309 494298 284239 185331 21525 407801 381725 444072 518227 558435 Met-Ser 27601 52618 714047 327366 40506 32379 79494 188351 145380 315717 108260 144438 90507 37946 105462 132532 210000 132659 16317 44951 144710 156138 184189 202259 monosaccharide1 1283086 879828 213450 952015 1118538 816989 710710 392301 70653 114768 111874 161230 123985 146156 104645 116790 42253 65599 88355 109045 1231855 1361582 1364947 1106650 monosaccharide2 4321868 3082191 744640 11734176 12059496 8675430 10291874 4363184 179508 523693 700117 553456 608268 628284 120607 62492 42790 53285 40966 47885 5408140 6624977 7201252 7960426 monosaccharide3 6988316 3818380 893388 27198912 49837248 18158620 16619350 6331402 147601 568708 756249 848568 991573 723590 180215 79480 59235 53927 47993 68390 7836803 11499457 13317201 15153880 N-Acetyl-D-galactosamine 4-sulfate 640 1909 6098 9893 1084 747 3878 8308 4152 5353 8523 12439 12727 6426 10057 14703 2677 5692 1918 12399 22427 28033 34649 40197 N-Acetyl-DL-valine 42948 36166 504917 148813 154434 130113 201778 387419 238287 174196 340309 456995 664543 370272 157305 155504 261428 201562 53792 98737 220252 253855 257112 277998 N-Acetylglucosaminylasparagine 1038 651 56372 47430 10009 22475 45154 75213 102076 111849 96621 85012 122013 57713 169959 191475 49191 46676 36763 234900 79070 92066 101511 138469 N-Acetylhistidine 25405 16146 83394 64359 34847 23151 42723 90777 147061 116040 157469 156519 225646 174753 145933 161911 372646 437661 76794 129492 114606 155413 146987 162394 N-Acetyl-L-glutamine 0 857 0 0 0 1055 1290 0 860 0 0 0 0 1114 1122 0 0 0 1841 1163 5238 8885 6562 4437 N-Acetyl-L-methionine 22586 44794 441693 997480 1131865 1030560 2321241 1474228 384063 559224 615365 3644417 2730583 329957 407225 480011 602790 352823 68698 572514 856718 1069554 1063162 1126581 N-Acetyl-L-phenylalanine 18281 10013 104382 86258 24154 13056 23570 739003 323772 271244 672550 825979 1090556 1084629 420904 304841 61073 34427 4397 16143 347820 365058 405106 421652 N-Acetylmannosamine 683 1232 2397 4172 7057 753 761 9815 8861 8359 22594 22185 27811 12636 9641 12948 238474 160678 8465 16109 21060 31532 31104 36127 N-Cinnamoylglycine 0 0 69261 79113 22239 24577 28770 140865 104798 224509 277033 229646 311169 197320 169531 178094 536406 316017 61458 111233 97219 133621 141146 140790 N-Methylalanine 61353 77262 174859 230081 197574 139012 322270 260614 189441 209392 166216 379163 301769 130826 204913 205207 2673484 425690 144919 494725 433575 565780 577943 648728 N-Methylthreonine 0 0 817 3981 8518 2512 3634 718 1411 0 779 10239 11065 4190 617 565 0 0 0 0 4806 6288 6766 6329 N-Methylvaline 11848 122744 1672702 1478355 413062 298527 912346 1459094 1090257 1214487 1185306 2702372 2498200 853013 1089997 1165538 806776 469087 356219 921464 1117987 1372568 1488123 1738989 Orotic acid 15687 29963 41946 126602 47170 105304 142064 2558155 3162472 2561969 9412902 8217887 5778851 1702405 719840 688562 27707540 26833556 12485394 14309712 10351614 12542383 14994714 15708288 Parabanic acid 200383 170176 51800 77396 87185 36518 61972 99374 116309 78188 69939 96199 91115 111599 114127 94104 105975 127941 179428 195359 207250 223329 239071 242463 Phe-Asn 0 7799 207770 213103 12076 20351 129735 199828 135774 187249 159063 228765 208555 78758 120575 142538 45991 50845 31767 103796 102584 134044 142552 150833 Phe-Gly 0 10926 194274 203385 70256 43858 190988 70965 47510 43049 29181 141426 118495 39379 47598 39077 24906 37379 19440 27195 67271 128374 145853 142937 Phe-Leu 220254 327133 3026158 3679914 399286 295107 669719 3856442 1492303 1691588 1720417 3471732 2726823 1657272 1592005 2720971 1638204 1276866 645008 788584 1485638 1722399 1746295 2044888 Phenylpyruvic acid 43855 18565 167862 765813 95297 47005 106682 298792 171699 81881 160868 502798 682590 233967 131890 118131 14968 12133 12647 17797 412765 515383 569831 671972 Phe-Phe 186676 203099 119501 45628 28338 32305 133789 119556 44504 33395 27280 54222 50746 57607 119205 42277 113664 42188 297602 142670 81401 96689 103376 112025 Phe-Thr 0 7060 71159 278325 64407 39532 168379 172823 84058 99085 67810 151512 175427 61803 102414 87151 25395 30124 13530 42473 85531 150108 165361 200965 Phe-Tyr 22091 44878 124063 185036 28072 19711 59610 162180 138891 143179 136135 173802 152642 87227 88991 123245 78689 68709 14535 54230 77300 114801 142031 146453 Phe-Val 0 22765 865244 810649 147174 130122 266779 1029886 545967 328150 343251 904041 687852 515827 499169 708754 328983 341307 144857 296190 395867 452380 543883 532210 Phlorobenzophenone 0 0 0 0 29465 121475 162023 105367 111682 127358 74759 26735 89133 39348 69102 14550 15525 15643 21500 42382 32857 47903 57360 35398 Pro-Ala 393 24230 596062 354914 101509 114807 516944 375415 156381 163593 499043 909056 679792 215236 118693 132851 318512 98242 17049 196537 359378 481648 477136 516410 Pro-Asp 1550 11703 265362 147381 22628 37420 105934 127094 124016 76226 265003 319103 235519 153035 116529 191839 43330 31546 4707 98689 136790 176942 205936 212261 Pro-Gln 1426 10175 193825 69215 16984 39288 107717 211862 31942 111360 454208 1788196 1135878 284060 73067 60485 225997 101948 13764 104824 408687 536866 588021 629982 Pro-Glu 0 11466 117754 116713 78351 121370 325225 179352 71341 84940 825443 707824 474385 317006 138388 148785 294070 1126480 35769 673531 375454 472758 493896 528389 Pro-Gly 1156 17962 256292 116878 35142 49751 98900 143667 58689 66712 337529 451896 444774 193093 71472 110751 47830 46179 14365 154718 185422 201898 206877 229721 Propionic acid 18819 13049 3592 8719 114531 27646 13236 18890 3212 3313 6902 3958 10116 15374 3802 3620 4080 8967 9527 8134 4798 12245 8090 16021 Pro-Ser 6396 139966 1254064 472727 117588 257947 554562 516075 178715 352895 1380431 2485838 1892058 557084 424580 445974 2670062 1720159 101060 929902 1213383 1518512 1663566 1881726 Pro-Thr 858 225435 1495805 260246 237863 87562 212573 207116 112984 158878 404071 616823 437091 186468 213482 157891 430973 176206 29261 300853 489316 540510 599606 651516 Pseudouridine 2044 8470 38079 112906 40400 143580 313544 98722 198341 178406 183449 249030 312457 180971 171583 248230 67688 53009 23343 150862 149542 158711 211375 228836 Psicose 38965 26721 20946 73691 154657 165504 100242 119689 51824 44604 94170 76512 64679 77969 46890 37517 38791 34258 33673 28099 122091 130771 138534 137502 Pyrrole-2-carboxylic acid 15867 14984 11937 80759 17827 14433 13906 148786 216304 150961 272528 309487 440942 384052 278494 222751 11768 12645 16536 19531 103963 138768 134038 150104 Pyruvic acid 298583 259073 133822 300021 2120797 379753 338826 383745 217346 115379 156452 842508 626025 203206 200596 140198 599314 351785 125985 118859 386848 400194 380835 414286 Quinic acid 1201356 627434 287221 11892674 6434924 5829836 8229415 22555322 18295206 4896856 18389292 21320136 32309256 29798718 28060738 17669302 2009540 853919 658012 466370 2717346 4870067 2770858 2625716 Raffinose 24551 6745 0 43890 13743 7545 3753 341143 429935 401416 1022660 953309 972008 402824 219383 174235 0 0 0 1568 156188 211514 199183 309812 Resveratrol-3-O-sulfate 0 9297 79848 227687 31693 13707 21753 180986 241271 377171 547741 480698 749673 545928 654416 927163 62570 22789 13012 34750 246255 319458 436208 425264 Salicylic alcohol 740 0 12572 33764 34436 20213 23313 268074 41455 37040 64654 53522 110398 98679 29964 29906 25577 16335 700 2217 39348 52279 48719 59313 Scopoletin 1098 918 2986 47812 6125 0 2873 121294 94193 89666 280320 177348 304203 226372 153017 119005 1686 1526 1339 993 74567 85674 96993 97810 Ser-Ala 61577 323036 4384412 2354014 207099 707007 1384938 2187049 1983879 2423498 1558216 1808658 1593536 1211720 1791119 2507708 633437 736808 1291895 1955631 1558133 2170784 2136764 2409060 Ser-Gly 18312 114411 2686056 1308802 159877 316101 1085553 1011171 831947 964625 595295 1019443 852352 514327 597416 1139608 461212 505024 339294 1062914 940480 1056823 1090080 1082515 Ser-Gly-Ser 1846 69910 1542581 306605 9604 38663 117687 266702 220019 370496 207403 189695 158145 103633 124081 284484 144406 183562 300669 314108 355987 442912 530165 543126 Ser-Met 7145 15703 324564 265318 87240 64806 249933 305052 209515 198779 116755 663762 358617 53106 176662 144456 214035 139862 22330 104856 202676 273104 295667 328910 Ser-Tyr 4709 28638 1043490 828751 73748 83764 195418 773521 624862 886846 591522 651364 605498 442486 474776 784739 298621 243846 54230 199017 412926 448306 519732 578843 Shikimic acid 40094 22754 21085 213441 62025 25741 37434 354599 474794 303388 513467 615041 1021700 778918 556275 426497 14506 9058 5914 7570 193721 254823 246181 276883 Sinapic acid 12541 4083 1306 87103 6228 0 0 215186 228439 123161 249636 244330 726633 409234 322870 147870 0 0 0 925 71888 130044 140215 135219 Sorbitol 6174746 1114054 174899 48757184 142020576 86104320 55260464 1211922 187577 241296 356383 640095 812945 692142 274054 245961 80934 108282 76431 66207 9842813 12663675 14272897 15470910 Tartaric acid 5535 1831 2518 0 8135 9732 7665 7508 8639 5163 8445 3187 4156 1580 1065 1358 692 697 0 763 2344 25265 2948 5933 Taurine 124138 75913 57375 9805 10258 2793 2870 35641 1935 5125 6811 87321 78346 9956 7294 4076 12376 2966 2502 3314 27187 31920 36162 41314 Tauro-alpha-muricholic acid 0 0 2604842 1989554 913176 439486 651803 1165743 1051850 4554277 4389298 2239985 2263385 651684 1059542 2719962 1448394 1767705 437697 1747336 1096216 1438474 1690920 2028208 Tauro-beta-muricholic acid 0 0 384289 259995 110916 79785 145893 159216 126111 602569 718187 292468 311708 120345 225903 459342 306115 309804 81498 242039 202131 254639 294707 343778 Taurocholic acid 132265 77721 168700016 135691488 98846592 64902656 87563632 120199232 97704008 216577856 215783664 143697600 136773360 92884144 161835712 187888784 129292152 129680816 54030276 121704528 119140744 157331392 170814224 198863440 Taurolithocholic acid 0 0 3532431 2445555 616371 126048 646990 1057503 738172 6435706 6051843 2296238 1534481 821424 1375160 5558910 2969284 1507403 131336 925438 1292159 1599943 1994380 2128653 Taurolithocholic acid sulfate 682 0 2504409 2600714 383720 272219 882432 1243895 1447285 6163942 6194404 3113810 3316158 1278950 2160270 5558532 1532057 882058 216127 1343814 1338030 1812842 2056262 2598140 Tauroursodeoxycholic acid 280080 146656 207201296 193551072 79122784 56953220 103877232 110940736 92004632 352623072 339131328 214755232 160604016 133895728 197132896 312289280 178092688 127564320 59359460 167089376 178630128 194162688 237355536 247190816 Thr-Asp 2657 23183 277528 343556 35046 59777 321834 572964 537698 326343 274812 621536 305681 205996 382995 288618 1389157 175262 51117 419670 495141 718710 762528 885182 Threonic acid 101126 44333 64231 9297188 1074208 5549244 7449264 4070132 1441994 808778 1414057 1154989 809633 735007 754923 1022417 202600 135218 71895 96793 1282985 2071094 1274036 1137828 Threonine 191647 1341254 8450466 5640234 1595228 1823821 4145037 5229896 5016512 5927400 4909402 8407850 8402256 2912502 3801004 4395864 7890870 6139868 2035545 7825967 6538037 6401514 6816650 7137961 Thr-Leu 1722 5880 144221 248522 59869 17765 80525 224587 83180 89159 96351 219123 269289 77461 107820 139360 32476 17896 14510 32829 74120 119926 141086 156371 Thr-Pro 0 678 42913 42727 3531 17015 73917 56166 55851 53027 62866 374969 261190 62443 169371 101280 246302 105609 20126 114956 167843 239056 229849 262884 Thr-Ser 33413 173386 3733661 1639174 122313 381993 1090547 1578011 1697086 1718866 928834 1832369 935704 623250 1373014 1567711 1650661 998288 612086 2109092 1772601 2026281 2315466 2478340 Thr-Val 4418 20724 341341 302693 61600 64734 226665 336076 202257 199774 176672 447918 432591 185529 231456 248502 119323 120067 43271 146969 193489 246616 287090 309382 Thymidine 753 533 710 28175 1103 6880 90044 342021 318487 187370 103728 146117 578340 130132 449448 61634 55032 25205 11504 565813 305018 362599 416125 462378 trans-Traumatic acid 9730 5059 96174 23398 9125 7780 11982 62415 86523 11358 27842 21474 28918 20633 26457 4604 10603 11068 11244 23622 27349 31790 32770 33578 Trehalose 536785 314212 40052 490574 1807608 227353 230880 1442511 577451 574136 2451355 6075064 3424081 655630 293702 251758 37239568 36080456 4160060 4421557 5585573 7338741 7628782 8852812 Trehalose-6-Phosphate 0 0 0 0 0 779 670 1123 996 0 0 2401 0 0 0 1344 62241 14908 741 0 2164 2535 3757 3790 Trisaccharide2 24819 2983 0 26315 95414 60968 69169 147864 135024 126560 405240 726325 1285380 738364 363891 239500 1841 0 0 0 144125 198688 188342 259642 Trp-Thr 0 910 42834 86400 50660 13362 46726 32460 23908 32934 31347 57100 65560 16351 25387 35410 2828 7664 1378 14173 21342 35452 48350 49312 Trp-Val 0 26813 511680 340252 30048 48188 176223 459037 293016 280574 358516 687774 628219 354539 463494 517876 247828 145176 58085 200899 324951 445921 484730 524280 Tyr-Asp 2345 20064 388147 238592 26395 14952 92998 308728 283240 233956 170098 489559 451544 144521 212347 226710 34547 19161 12773 103685 195843 246235 237721 298376 Tyr-Ile 44672 44419 620175 693270 144797 92063 217090 612525 374813 398863 382396 807484 752704 339357 578339 631376 348471 162363 109295 219976 315541 407628 497279 580264 Tyr-Ser 0 4352 157971 110732 8518 25032 140225 68671 125172 128486 80076 160989 138345 57161 123026 93803 116723 76588 45764 141314 65200 73321 82943 90995 Tyr-Thr 2767 58130 1467174 533238 107334 123944 271450 577973 866319 403471 278481 515937 563572 261722 609730 346391 453501 391397 924246 878403 490471 734400 725689 873645 Tyr-Val 0 16922 462497 251728 37974 23913 82748 393269 286281 335836 278411 352693 375564 177939 205093 307972 97675 86099 18228 91699 144047 232659 252945 305267 Uracil 92061 89663 51887 248543 587208 136852 682247 671301 75790 105906 390884 292774 529217 289602 159707 314296 104248 50662 71544 1504768 272457 263972 296508 288312 Uridine 338685 199508 1689732 3786679 1912828 1383803 3098091 3019119 1453638 716998 603646 4630758 4385978 786175 1860253 1101067 301856 179363 1044683 2987998 1757503 2216852 2386604 2242273 Val-Asn 2216 30555 217921 276087 82887 175769 533415 217652 312662 347742 190022 524596 353173 126372 321893 223051 235345 101008 241277 541299 370553 504040 570630 605283 Val-Asp 79809 186607 832009 779080 471686 203723 610934 1123270 1055402 1430295 1058755 2067905 1683240 643882 942945 1050748 869460 221273 84687 679218 1108557 1532778 1468195 1717749 Val-Gly 2538 8764 116739 62715 7501 10066 41214 43294 47137 58415 46538 108999 67908 31684 36493 61886 77329 20764 12012 53640 60065 70358 79493 89851 Valine 3532 11756 205019 181135 21817 39600 116117 230460 138780 139880 131406 480338 427769 110802 128722 138701 112761 50375 21766 79616 134780 169284 180065 188871 Val-Leu 68324 141432 3491055 1594146 408372 393764 1496986 2524574 1653378 1414901 1295297 2653286 2507880 1435310 1844419 1982002 1616870 916011 1055918 1701415 1475648 2148410 2168806 2331924 Val-Ser 51109 235510 4423682 2077498 430360 385468 1281847 1554843 1567854 2100650 1551596 3741702 2123330 1094021 1351664 2242306 1265608 576138 443190 1919760 2083741 2476643 2429232 2977539 Vanillin 4239 6015 17881 105201 31707 30141 35361 86409 78599 74124 291902 236462 353057 259371 221985 166777 14052 13247 8201 11564 110670 123931 139038 146261 Verbascose 1673 429 0 5652 48027 0 0 2789 870 649 2634 315737 113474 40325 0 0 0 0 0 0 29451 37218 36472 50758 Xanthosine 701 0 372 9685 84320 17761 19671 13561 5710 0 0 954 542 0 0 0 0 0 0 0 5851 9139 10321 13547 Xylose 69711 31601 7851 263561 1001403 348538 344629 37223 12184 4218 3827 9042 18553 12318 3349 2366 5239 5848 6661 1127 71661 79042 83751 89399 3 cysteinylacetaminophen sulfate 0 0 0 0 0 10115 27975 156728 244288 473437 676447 590286 1135595 279075 574722 875160 49779 60673 46278 101685 73845 129619 152704 179488 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Time average m/z 1,3 Cyclohexanedione 1.645 111.0434 10-Hydroxydecanoic acid 1.291 187.1324 12(13)-Epoxy-9Z-octadecenoic acid 1.098 295.2263 12,13-Dihydroxy-9Z-octadecenoic acid 1.223 313.2371 1-Kestose 9.447 549.1657 1-Methyluric acid 6.097 181.0352 2,6-Dihydroxybenzoic acid 1.121 153.0176 2'-Deoxycytidine 6.134 226.082 2-Deoxyribose 3.758 133.049 2-Deoxyuridine 3.325 227.066 2-Hydroxy-4-methylpentanoic acid 1.926 131.0696 2-Hydroxyquinoline 1.152 144.0437 2-Ketogluconic acid 8.719 193.034 2-Methylglutaric acid 2.368 145.049 2-Propylglutaric acid 3.652 173.0804 3,4-Dihydroxyhydrocinnamic acid 1.866 181.049 3,4-Dihydroxyphenylacetic acid 2.553 167.0334 3-Hydroxyacetaminophen 1.876 166.0494 3-Hydroxybutyric acid 1.924 103.0383 3-Hydroxyvaleric acid 2.151 117.054 3-Methoxy-4-hydroxyphenylglycol sulfate 2.953 263.0221 3-Methyl-2-oxovaleric acid 2.932 129.054 3-Methylcatechol 1.173 123.0434 3'-O-Methylinosine 4.462 281.088 3-Phenyllactic acid 2.151 165.0541 3'-Sialyllactose 9.803 632.2029 4,4-Dimethyl-L-glutamic acid 8.197 174.0757 4-Acetylbutyric acid 1.396 129.054 4-Hydroxybenzoic acid 1.676 137.0227 4-Hydroxyhippuric acid 5.916 194.0445 4-Hydroxyphenyllactic acid 4.423 181.0491 4-Ketopimelic acid 3.737 173.044 4-Methylcatechol 1.417 123.0435 4-Nitrocatechol 1.371 154.0129 4-Pyridoxic acid 2.954 182.0444 5-Hydroxy-3-indoleacetic acid 1.965 190.0495 5-Hydroxymethyl-2-furancarboxylic acid 6.168 141.0177 5-Hydroxymethyluridine 6.473 273.0738 6-Hydroxycaproic acid 1.46 131.0696 7.alpha.,17.alpha.-Dimethyl-5.beta.-androstane-3.alpha.,17.beta.-diol glucuronide 6.195 495.2947 7-Hydroxycoumarin sulfate 1.144 240.9799 Abietic acid 1.051 301.2159 Abscisic acid 1.314 263.1277 Acetaminophen glucuronide 7.895 326.087 Acetaminophen sulfate 1.496 230.0113 Aconitic acid 7.878 173.0076 Adenine 4.848 134.0455 Ala-Ala 8.462 159.0759 Ala-Asp 9.079 203.066 Ala-Glu 8.99 217.0816 Ala-Leu 7.764 201.1231 Ala-Phe 7.579 235.1076 Ala-Ser 9.153 175.0709 Ala-Tyr 7.998 251.1027 Allantoin 5.811 157.0351 Arabinose 6.42 149.044 Arabitol or xylitol 7.148 151.0596 Arbutin 5.001 317.0864 Asn-Asp 9.516 246.0721 Asn-Ile 7.88 244.1292 Asn-Met 8.256 262.0858 Asn-Tyr 8.476 294.1086 Asparagine 8.87 131.0446 Aspartic acid 9.672 132.0286 Asp-Asp 9.711 247.0561 Asp-Gln 9.714 260.0879 Asp-Tyr 8.807 295.0924 beta-Hydroxyisovaleric acid 1.642 117.054 Blood Group A Trisaccharide 9.217 564.1689 Catechol 1.234 109.0278 Chenodeoxycholic acid 24-acyl-.beta.-D-glucuronide 6.453 567.3158 Chlorogenic acid 7.325 353.0865 Cholesterol 3-sulfate 1.157 465.3023 Cholic acid 2.602 407.2786 Citraconic acid 1.769 129.0175 Cysteic Acid 9.145 167.9958 Dehydroascorbic acid 4.66 173.0076 Digalacturonic acid 10.303 369.0661 Disaccharide2 8.111 341.1077 Disaccharide3 8.223 341.1078 Disaccharide9 9.828 341.1076 DL-Isocitric acid lactone 8.09 173.0076 Epicatechin 2.95 289.0707 Ferulic acid 1.417 193.0491 Fumaric acid 1.795 115.0019 gamma-Glutamylglutamine 9.665 274.1036 Geniposide 4.666 387.1283 Gln-Asp 9.417 260.0878 Gln-Gly 9.233 202.082 Gln-Met 8.208 276.1013 Glu-Asn 9.609 260.0879 Glu-Gln 9.488 274.1036 Glu-Gly-Glu 9.416 332.1089 Glu-His 9.894 283.1038 Glu-Lys 9.917 274.14 Glutaric acid 2.913 131.0333 Gly-Asp 9.352 189.0503 Glycolic acid 7.757 75.0071 Glycoursodeoxycholic acid AND Glycodeoxycholic acid 4.86 448.3048 Gly-Glu 9.241 203.066 Gly-Gly 9.126 131.0446 Gly-Gly-Gly 9.348 188.0663 Gly-Ile 7.88 187.1074 Gly-Met 8.039 205.0639 Gly-Pro-Glu 8.8 300.1191 Gly-Ser 9.414 161.0553 Gly-Tyr 8.252 237.0869 Gly-Tyr-Ala 8.1 308.1243 Guanosine-3',5'-cyclic monophosphate 8.479 344.0389 hesperidin 5.661 609.1814 Hippuric acid 3.116 178.0494 His-Gly 9.666 211.0824 His-Pro 9.374 251.1141 Homogentisic acid 2.912 167.0334 Homoserine 8.51 118.0494 Homovanillic acid 1.526 181.049 Homovanillic acid sulfate 1.159 261.0062 Hypoxanthine 5.105 135.0295 Ile-Asp 8.041 245.1132 Ile-Gln 8.219 258.1449 Ile-Leu 6.202 243.1702 Ile-Lys 9.19 258.1814 Ile-Met 6.794 261.1269 Ile-Phe 6.346 277.1547 Ile-Ser 8.16 217.118 Ile-Val 6.903 229.1545 Indoxyl sulfate 1.393 212.0008 Inositol 7.993 179.0546 Isorhamnetin-3-glucoside 4.685 477.1025 Isoxanthopterin 6.651 178.0356 Ketoisovaleric acid 3.207 115.0384 Kynurenic acid 6.328 188.034 Lactitol 8.99 343.1233 Leu-Asn 8.36 244.1292 Leu-Gly-Gly 7.998 244.1293 Leu-Gly-Leu 7.161 300.1917 Leu-His 8.833 267.1454 Leu-Thr 7.889 231.1339 L-gamma-Glutamyl-L-glutamic acid 9.345 275.0876 L-Gulono-1,4-lactone 4.464 177.039 Linoleic acid 1.056 279.2316 Maltotetraose 10.111 665.2136 Mannitol 7.917 181.0702 Mannose 7.913 179.0546 Met-Asp 8.341 263.0697 Met-Glu 8.317 277.0852 Methylacetate 4.115 73.0279 Methyl-beta-galactopyranoside 5.439 193.0704 Methylsuccinic acid 2.818 131.0332 Met-Ile 6.452 261.1268 Met-Ser 8.351 235.0746 monosaccharide1 5.471 165.0753 monosaccharide2 7.505 215.0315 monosaccharide3 7.694 179.0546 N-Acetyl-D-galactosamine 4-sulfate 7.25 300.0384 N-Acetyl-DL-valine 2.602 158.0806 N-Acetylglucosaminylasparagine 9.688 334.1245 N-Acetylhistidine 8.234 196.0714 N-Acetyl-L-glutamine 8.748 187.071 N-Acetyl-L-methionine 3.23 190.0528 N-Acetyl-L-phenylalanine 2.595 206.0809 N-Acetylmannosamine 7.147 220.0814 N-Cinnamoylglycine 2.967 204.0652 N-Methylalanine 8.894 102.0544 N-Methylthreonine 7.981 132.0652 N-Methylvaline 7.127 130.0857 Orotic acid 7.541 155.0082 Parabanic acid 1.511 112.9975 Phe-Asn 8.185 278.1136 Phe-Gly 7.666 221.0919 Phe-Leu 5.784 277.1547 Phenylpyruvic acid 1.487 163.0384 Phe-Phe 5.906 311.139 Phe-Thr 7.696 265.1185 Phe-Tyr 6.809 327.1338 Phe-Val 6.223 263.1391 Phlorobenzophenone 1.494 229.0525 Pro-Ala 8.052 185.0917 Pro-Asp 8.69 229.0818 Pro-Gln 8.786 242.1135 Pro-Glu 8.598 243.0975 Pro-Gly 8.4 171.076 Propionic acid 1.623 73.0279 Pro-Ser 8.734 201.0867 Pro-Thr 8.363 215.1024 Pseudouridine 7.14 243.061 Psicose 5.987 179.0546 Pyrrole-2-carboxylic acid 7.26 110.0231 Pyruvic acid 5.421 87.0071 Quinic acid 9.684 191.0546 Raffinose 9.574 503.1603 Resveratrol-3-O-sulfate 0.976 307.0267 Salicylic alcohol 2.923 123.0435 Scopoletin 1.043 191.0333 Ser-Ala 8.949 175.0709 Ser-Gly 9.296 161.0552 Ser-Gly-Ser 9.667 248.0878 Ser-Met 8.21 235.0746 Ser-Tyr 8.419 267.0977 Shikimic acid 8.037 173.044 Sinapic acid 1.515 223.0598 Sorbitol 7.835 181.0702 Tartaric acid 10.063 149.0076 Taurine 7.901 124.0058 Tauro-alpha-muricholic acid 6.163 514.2825 Tauro-beta-muricholic acid 5.872 514.2825 Taurocholic acid 6.29 514.2821 Taurolithocholic acid 4.625 482.2928 Taurolithocholic acid sulfate 5.802 562.2493 Tauroursodeoxycholic acid 5.528 498.2875 Thr-Asp 9.233 233.0767 Threonic acid 9.672 135.0283 Threonine 8.402 118.0493 Thr-Leu 7.766 231.1339 Thr-Pro 8.237 215.1024 Thr-Ser 9.25 205.0816 Thr-Val 7.908 217.1181 Thymidine 2.738 241.0817 trans-Traumatic acid 1.431 227.1275 Trehalose 9.004 341.1076 Trehalose-6-Phosphate 10.143 421.0741 Trisaccharide2 9.638 503.1602 Trp-Thr 7.642 304.1292 Trp-Val 6.583 302.1499 Tyr-Asp 8.475 295.0924 Tyr-Ile 6.877 293.1497 Tyr-Ser 8.547 267.0977 Tyr-Thr 8.222 281.1132 Tyr-Val 7.399 279.1339 Uracil 2.583 111.0183 Uridine 5.098 243.0611 Val-Asn 8.708 230.1134 Val-Asp 8.44 231.0975 Val-Gly 8.498 173.0917 Valine 7.938 116.07 Val-Leu 6.79 229.1545 Val-Ser 8.486 203.1023 Vanillin 1.032 151.0382 Verbascose 10.289 827.2662 Xanthosine 7.509 283.0673 Xylose 6.367 149.044 3 cysteinylacetaminophen sulfate 7.646 349.0158 METABOLITES_END #END