#METABOLOMICS WORKBENCH araskind_20170619_182102 DATATRACK_ID:1050 STUDY_ID:ST000746 ANALYSIS_ID:AN001169 PROJECT_ID:PR000538 VERSION 1 CREATED_ON July 3, 2017, 2:31 pm #PROJECT PR:PROJECT_TITLE Metabolomics of mice inoculated with human stool PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Metabolomics of mice inoculated with human stool PR:INSTITUTE Cornell University PR:DEPARTMENT Microbiology PR:LABORATORY Ley Lab PR:LAST_NAME Ley PR:FIRST_NAME Ruth PR:ADDRESS Ithaca, NY PR:EMAIL rel222@cornell.edu PR:PHONE 607-255-4954 #STUDY ST:STUDY_TITLE Metabolomics of mice inoculated with human stool ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Blood was collected from the facial vein of humanized mice immediately prior to ST:STUDY_SUMMARY euthansia via CO2 inhalation. Blood sat at room temperature for 20 minutes, and ST:STUDY_SUMMARY then was centrifuged at 12000g for 10 minutes at 4 C. Serum was removed to a new ST:STUDY_SUMMARY eppendorf tube and immediately placed on ice, and then samples were subsequently ST:STUDY_SUMMARY stored at - 20 C until the present. ST:INSTITUTE University of Michigan ST:DEPARTMENT Biomedical Research Core Facilities ST:LABORATORY Metabolomics core ST:LAST_NAME Kachman ST:FIRST_NAME Maureen ST:ADDRESS 6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714 ST:EMAIL mkachman@med.umich.edu ST:PHONE (734) 232-8175 ST:NUM_GROUPS 7 ST:TOTAL_SUBJECTS 2 #SUBJECT SU:SUBJECT_TYPE Mouse SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10088 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0003960 S00014424 Treatment Group:plus SUBJECT_SAMPLE_FACTORS SU0003960 S00014425 Treatment Group:plus SUBJECT_SAMPLE_FACTORS SU0003960 S00014426 Treatment Group:plus SUBJECT_SAMPLE_FACTORS SU0003960 S00014427 Treatment Group:plus SUBJECT_SAMPLE_FACTORS SU0003960 S00014428 Treatment Group:minus SUBJECT_SAMPLE_FACTORS SU0003960 S00014429 Treatment Group:minus SUBJECT_SAMPLE_FACTORS SU0003960 S00014430 Treatment Group:minus SUBJECT_SAMPLE_FACTORS SU0003960 S00014431 Treatment Group:minus SUBJECT_SAMPLE_FACTORS SU0003960 S00014432 Treatment Group:minus SUBJECT_SAMPLE_FACTORS SU0003960 S00014433 Treatment Group:minus SUBJECT_SAMPLE_FACTORS SU0003960 S00014434 Treatment Group:minus SUBJECT_SAMPLE_FACTORS SU0003960 S00014435 Treatment Group:minus SUBJECT_SAMPLE_FACTORS SU0003960 S00014436 Treatment Group:plus SUBJECT_SAMPLE_FACTORS SU0003960 S00014437 Treatment Group:plus SUBJECT_SAMPLE_FACTORS SU0003960 S00014438 Treatment Group:plus SUBJECT_SAMPLE_FACTORS SU0003960 S00014439 Treatment Group:plus SUBJECT_SAMPLE_FACTORS SU0003960 S00014440 Treatment Group:minus SUBJECT_SAMPLE_FACTORS SU0003960 S00014441 Treatment Group:minus SUBJECT_SAMPLE_FACTORS SU0003960 S00014442 Treatment Group:minus SUBJECT_SAMPLE_FACTORS SU0003960 S00014443 Treatment Group:minus SUBJECT_SAMPLE_FACTORS SU0003960 S00014444 Treatment Group:plus SUBJECT_SAMPLE_FACTORS SU0003960 S00014445 Treatment Group:plus SUBJECT_SAMPLE_FACTORS SU0003960 S00014446 Treatment Group:plus SUBJECT_SAMPLE_FACTORS SU0003960 S00014447 Treatment Group:plus SUBJECT_SAMPLE_FACTORS SU0003960 S00014448 Treatment Group:OL SUBJECT_SAMPLE_FACTORS SU0003960 S00014449 Treatment Group:OL SUBJECT_SAMPLE_FACTORS SU0003960 S00014450 Treatment Group:OL SUBJECT_SAMPLE_FACTORS SU0003960 S00014451 Treatment Group:OL SUBJECT_SAMPLE_FACTORS SU0003960 S00014452 Treatment Group:OL SUBJECT_SAMPLE_FACTORS SU0003960 S00014453 Treatment Group:OL SUBJECT_SAMPLE_FACTORS SU0003960 S00014454 Treatment Group:NL SUBJECT_SAMPLE_FACTORS SU0003960 S00014455 Treatment Group:OL SUBJECT_SAMPLE_FACTORS SU0003960 S00014456 Treatment Group:OL SUBJECT_SAMPLE_FACTORS SU0003960 S00014457 Treatment Group:OL SUBJECT_SAMPLE_FACTORS SU0003960 S00014458 Treatment Group:OL SUBJECT_SAMPLE_FACTORS SU0003960 S00014459 Treatment Group:NL SUBJECT_SAMPLE_FACTORS SU0003960 S00014460 Treatment Group:NL SUBJECT_SAMPLE_FACTORS SU0003960 S00014461 Treatment Group:NL SUBJECT_SAMPLE_FACTORS SU0003960 S00014462 Treatment Group:NL SUBJECT_SAMPLE_FACTORS SU0003960 S00014463 Treatment Group:NL SUBJECT_SAMPLE_FACTORS SU0003960 S00014464 Treatment Group:NL SUBJECT_SAMPLE_FACTORS SU0003960 S00014465 Treatment Group:NL SUBJECT_SAMPLE_FACTORS SU0003960 S00014466 Treatment Group:NH SUBJECT_SAMPLE_FACTORS SU0003960 S00014467 Treatment Group:NH SUBJECT_SAMPLE_FACTORS SU0003960 S00014468 Treatment Group:OH SUBJECT_SAMPLE_FACTORS SU0003960 S00014469 Treatment Group:OH SUBJECT_SAMPLE_FACTORS SU0003960 S00014470 Treatment Group:OH SUBJECT_SAMPLE_FACTORS SU0003960 S00014471 Treatment Group:OH SUBJECT_SAMPLE_FACTORS SU0003960 S00014472 Treatment Group:OH SUBJECT_SAMPLE_FACTORS SU0003960 S00014473 Treatment Group:OH SUBJECT_SAMPLE_FACTORS SU0003960 S00014474 Treatment Group:OH SUBJECT_SAMPLE_FACTORS SU0003960 S00014475 Treatment Group:OH SUBJECT_SAMPLE_FACTORS SU0003960 S00014476 Treatment Group:NH SUBJECT_SAMPLE_FACTORS SU0003960 S00014477 Treatment Group:NH SUBJECT_SAMPLE_FACTORS SU0003960 S00014478 Treatment Group:NH SUBJECT_SAMPLE_FACTORS SU0003960 S00014479 Treatment Group:NH SUBJECT_SAMPLE_FACTORS SU0003960 S00014480 Treatment Group:OH SUBJECT_SAMPLE_FACTORS SU0003960 S00014481 Treatment Group:OH SUBJECT_SAMPLE_FACTORS SU0003960 S00014482 Treatment Group:NH SUBJECT_SAMPLE_FACTORS SU0003960 S00014483 Treatment Group:NH SUBJECT_SAMPLE_FACTORS SU0003960 S00014484 Treatment Group:NH SUBJECT_SAMPLE_FACTORS SU0003960 S00014485 Treatment Group:NH SUBJECT_SAMPLE_FACTORS SU0003960 S00014486 Treatment Group:NH SUBJECT_SAMPLE_FACTORS SU0003960 S00014487 Treatment Group:NH SUBJECT_SAMPLE_FACTORS SU9999996 S00020131 Treatment Group:Pooled serum #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME A003 - Untargeted Metabolomics.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent CH:COLUMN_NAME Waters Acquity HSS T3 (50 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE A003 - Untargeted Metabolomics.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples S00014424 S00014425 S00014426 S00014427 S00014428 S00014429 S00014430 S00014431 S00014432 S00014433 S00014434 S00014435 S00014436 S00014437 S00014438 S00014439 S00014440 S00014441 S00014442 S00014443 S00014444 S00014445 S00014446 S00014447 S00014448 S00014450 S00014452 S00014454 S00014455 S00014457 S00014459 S00014461 S00014463 S00014464 S00014466 S00014468 S00014471 S00014472 S00014474 S00014476 S00014478 S00014480 S00014482 S00014484 S00014486 Factors Treatment Group:plus Treatment Group:plus Treatment Group:plus Treatment Group:plus Treatment Group:minus Treatment Group:minus Treatment Group:minus Treatment Group:minus Treatment Group:minus Treatment Group:minus Treatment Group:minus Treatment Group:minus Treatment Group:plus Treatment Group:plus Treatment Group:plus Treatment Group:plus Treatment Group:minus Treatment Group:minus Treatment Group:minus Treatment Group:minus Treatment Group:plus Treatment Group:plus Treatment Group:plus Treatment Group:plus Treatment Group:OL Treatment Group:OL Treatment Group:OL Treatment Group:NL Treatment Group:OL Treatment Group:OL Treatment Group:NL Treatment Group:NL Treatment Group:NL Treatment Group:NL Treatment Group:NH Treatment Group:OH Treatment Group:OH Treatment Group:OH Treatment Group:OH Treatment Group:NH Treatment Group:NH Treatment Group:OH Treatment Group:NH Treatment Group:NH Treatment Group:NH 2-AMINO-4-METHYLPENTANOIC ACID (LEUCINE) 348226 274481 264852 295753 322637 308670 256104 276345 303523 377959 329199 286577 270814 320437 211523 258361 244192 288448 408323 330814 265798 295692 191452 314612 367882 123028 276710 165035 280267 271149 269306 168027 315385 216658 242450 263211 233304 271272 217780 293500 266636 347944 192030 263109 306990 3-HYDROXY-3-METHYL-GLUTARIC ACID 330618 286267 386117 218582 294430 312813 311556 293067 268487 383607 258206 313645 270855 294547 271491 416992 260848 37441 312742 308234 293608 272347 330592 246922 259758 95909 256870 151635 257062 249670 287529 88848 236344 204698 50419 220866 204443 373468 192312 304072 55129 396674 30083 378968 373387 3-INDOLEACETIC ACID 64193 69871 54339 74831 92901 87015 69905 62810 75402 83084 88664 67329 62148 61011 63357 68083 78933 79354 54087 64542 48184 63273 52842 93456 113480 15983 53410 29134 62560 54223 70344 51033 32088 51577 63128 99820 50564 52133 26720 68075 22299 46931 29981 39751 44945 4-HYDROXYBENZALDEHYDE 487441 301183 135895 309737 291504 372634 4-METHYL-2-OXOPENTANOATE 4059739 2223392 1938667 1833099 1908782 1979720 1740654 2590090 1687235 1983076 1879862 1315822 3214078 1735699 2155090 2542561 2953719 2078803 1659371 2130915 1695773 2059573 1669771 2130660 2131740 727026 1350197 829174 1406184 2184058 2363198 1305545 1912278 1456787 1731266 2892544 2513797 2108790 1237881 1778160 1340214 2324784 1267311 1399072 1636392 4-PYRIDOXIC ACID 47198 81316 67692 37600 28519 33352 57911 31420 56810 54679 25248 64380 51819 36545 39756 74591 43865 43160 19060 27834 18159 22197 63699 38484 17314 11987 16634 19529 18909 15133 24895 10784 14006 12543 36853 31659 20280 23604 24769 34292 24859 4721 16273 99642 54860 5-OXOPROLINE 1331851 40906 38511 1023162 111518 124754 46571 1374913 1361177 1118314 36768 59986 1270813 1490229 75838 32508 65728 1357124 55004 42761 70872 1928360 1123370 622111 653654 70304 75859 34588 1003797 33462 1026866 1127759 1217563 985599 86808 1657920 1964260 895162 44533 101403 ACONITIC ACID 896852 418169 747477 496675 576221 711015 650433 448153 551948 754278 411459 628930 294020 385446 627483 841700 519427 318525 220742 398720 239279 453490 736725 579195 169168 58653 269111 87256 285533 239696 167582 54104 193746 137906 58365 139198 50440 549194 590840 218828 388573 701510 130279 832502 648945 ADIPIC ACID 34147 50861 48882 29913 34491 45301 42120 37310 44597 36070 43522 29294 46691 43527 30012 33238 44304 36007 17828 38958 40681 35451 22250 38166 32390 41605 29278 31657 39875 29968 28671 23048 29013 43318 44484 44515 52988 35622 58199 ARACHIDIC ACID 239554 152114 140499 166274 295964 339297 287665 404035 432685 167478 221723 249420 323172 216826 225970 221610 223362 204972 224125 235951 136377 273853 188242 279205 419519 204731 776223 134075 364750 678538 337244 440118 329899 449477 209431 397761 252689 331320 655321 288005 580820 450962 545478 281492 370224 CIS-9-PALMITOLEIC ACID 1251955 1277418 1211457 1386430 1410920 1505211 1612152 1564356 1510932 1333028 1625284 1621275 1516294 1600724 1482028 1778972 1718857 1583716 1320525 1456029 1577366 1782683 1764838 2196031 1723139 1228912 1877865 1269524 1343390 1859932 1322063 1811894 1837457 1833652 1455186 2036263 1853027 2024901 1995721 1559036 1922858 1928495 1824408 1909115 2087918 CITRAMALIC ACID 60080 78805 115345 65741 70934 88516 79540 40937 77161 114379 29354 90497 69045 81033 74431 100430 55153 67836 53901 35143 78236 71840 108830 72225 54579 44840 94578 32184 283766 106627 47613 37886 83362 52961 37591 47525 62484 110627 335313 50544 95412 245873 130153 164318 179940 CITRIC ACID 9034989 3818803 6920820 4915261 5515400 6176043 5470071 3202021 4961284 5555091 3521957 5331897 3006467 3319401 5775764 7861231 5130993 4101732 2371259 3419626 3251894 4138811 8585812 5280901 1788329 174296 3260046 597465 3400252 2174684 2266008 258326 2539831 1582494 196262 1693535 591446 6148218 4349669 3076204 3972476 8987253 748976 7342453 7646686 CORTICOSTERONE 348458 440460 219563 307610 236678 358066 485197 289379 227632 266574 102583 358336 276056 372853 661723 352358 599180 493771 239151 157608 526973 429076 142166 226043 134871 19625 13080 59790 68527 43465 64656 29409 99799 17895 93978 60951 297210 41510 159176 82103 69086 174104 63103 241036 166682 CYTIDINE 60877 50258 49488 54714 46543 32653 15322 41738 49232 48837 65047 49886 66986 37831 50754 31690 50215 66668 47706 71390 86553 71277 D-GLUCOSIDE (METHYL BETA-D-GALACTOSIDE) 1272688 1259481 906380 1065728 1148535 1001566 911162 1052333 1221289 846458 1330114 1046487 1152132 873622 1041772 898646 1150254 1052958 926347 1317476 1003174 1169904 809988 953906 1045348 280123 400086 663395 628970 479003 897707 362164 699351 440802 835546 1009468 1079763 441990 277551 695286 343652 386548 365680 232907 340519 D-GLUCURONIC ACID 23008 21783 17438 7412 11998 33803 11056 19750 49037 36538 6580 53826 86745 1849 12373 22933 45905 43561 2367 4166 25087 95731 194395 15297 60666 93470 EDTA 37665 36876 24709 51108 29861 31637 17234 29628 29107 29870 23599 33400 19470 26437 27542 16658 33393 9473 29814 5096 29135 13585 34164 24424 ELAIDIC ACID 3728433 4115827 3447989 4154133 4187892 4591439 4779386 4492457 4958544 3663529 4970902 4191216 3914166 4505790 3895893 4433872 4659937 4194931 3416174 3905903 4333844 4843074 4931117 6402046 5097293 2783940 5036311 3130432 3025814 4798069 3432191 3786185 3893088 4066756 3456654 4749712 3681327 4230139 4786978 3934441 4038289 4616499 3626544 3895724 4601421 GLUTAMINE 195105 8328 92444 233352 327306 299187 303803 290354 2289 HIPPURIC ACID 164009 177305 188709 118706 182014 203553 157167 177396 112335 170956 203600 133169 176620 191562 176690 166679 172041 197714 234919 231011 85977 160982 112499 167719 87905 22725 900541 583302 668190 95628 92161 451802 85914 749093 136694 1442389 1544456 1277609 34863 226165 1130479 175761 42311 76820 2016511 ISOLEUCINE 348226 135754 264852 149186 151207 308670 256104 276345 144802 165714 150726 101994 104128 141900 211523 258361 244192 129505 170344 146326 265798 295692 191452 129590 155127 123028 99713 70665 88755 108124 269306 61465 109169 84049 97065 89685 233304 109229 217780 122401 266636 347944 74061 263109 108572 ITACONIC ACID 587133 858597 787919 774149 533279 608335 529509 343124 562765 1120976 317783 464862 532671 522901 609635 889646 585622 543688 429512 417482 537758 675045 1108011 701426 389653 124582 553827 203481 655844 857396 332306 266811 503984 535957 159037 173469 400967 1142213 400212 490838 743888 1178360 321035 737093 1314906 L-ASCORBIC ACID 1000062 1148796 2519260 1461984 1311353 1030462 1576435 1430486 887922 2106246 630384 1265927 1257603 668645 1043781 1487078 1342197 1118787 695431 916996 1029900 873320 1389240 1398043 450615 204785 601537 385503 764812 1502240 347753 286116 754248 695774 214031 553090 463381 875146 577594 727396 1170635 1606460 647988 1332302 1892741 L-HISTIDINE 9668 121355 11481 10943 9215 14071 12032 13434 11226 73342 18495 19687 13882 11864 98582 14134 23130 140712 LINOLEIC ACID 3157016 3449019 3228989 3215523 3677640 3595399 3277963 3734664 3997522 3280456 3972147 3511072 3494452 3966143 3584164 3754405 4261310 4065024 3394190 3648739 4020826 3968275 4086885 4158304 4501846 2952945 4420569 2655027 3462111 4413093 3375343 3981997 3505264 4037372 3307363 4253026 3527302 4261280 3935596 3844082 4010591 4698118 3488017 3716248 3989773 MALATE 2206901 1020331 3193647 1383944 2222623 2182076 3021427 2042858 2122724 3613755 1510631 4173278 1501442 1482230 1476456 3770903 1460249 1623506 855743 1466685 446875 857316 2607580 2072837 570995 565511 926299 739193 2513729 852774 629085 454357 956175 418448 262419 510623 3041063 2105740 1694293 2905615 4123464 729516 2995424 2374477 METHIONINE 2347 18521 15711 3810 10006 2263 10512 30746 6014 3108 7795 7671 2185 7778 32366 5671 1438 26560 22530 29530 28639 22981 24077 10236 MYRISTIC ACID 265547 256056 229017 261645 332732 316486 338803 366312 290706 278884 325284 329212 365778 337935 321464 348657 376112 389138 248515 298659 306668 367178 365694 446659 476605 391088 501867 403212 422727 564315 429481 568468 488282 530146 400214 610087 688571 562507 613013 489089 567189 556518 658496 538983 534399 N-ACETYL-D-TRYPTOPHAN 219244 286106 359530 199100 259134 273632 300936 220899 350575 426979 341068 350684 204883 209120 305990 662178 265694 222036 139372 164681 141640 185363 266374 206554 186838 76992 110863 65526 254110 128795 166798 70856 106351 105196 131692 132264 114884 160485 155032 205929 147073 242555 136488 278837 202514 N-ACETYL-DL-METHIONINE 187007 139506 227700 120522 323557 191079 197243 170194 173204 293482 190972 202371 185495 182262 163448 205579 192843 92028 90981 139958 108303 170275 177471 166451 101479 32392 66796 36208 116168 118380 167352 53702 57112 80479 84720 71417 103376 110784 94567 133741 83421 260883 67501 194322 160591 N-ACETYL-L-ALANINE 144848 131885 146870 105241 136475 143325 137326 131445 126626 88510 96368 131301 112243 110102 142795 117545 113783 80792 103108 131585 124133 139114 108752 89106 62017 98061 46634 112496 87301 104789 69628 95445 70493 75103 99943 82276 117132 125687 85568 102994 174606 81824 140288 149569 N-ACETYLGLYCINE 56389 56657 49591 53771 34805 11806 54728 52409 63949 45042 48785 36799 49450 17619 59081 52245 46743 42325 63508 39783 45047 42557 53868 66246 70699 44328 11023 53507 N-ACETYLLEUCINE 13304 12954 16786 11507 19586 16123 19903 441820 12939 24174 553571 18560 564660 12375 16176 41556 11384 13486 290167 401397 9314 352923 16055 16304 406416 18770 23218 134197 26928 20340 530925 28732 20079 22080 6617 211544 314213 52401 48512 504421 69321 117121 27865 77763 95963 N-ALPHA-ACETYL-L-ASPARAGINE (M-H) 1975 20467 31966 32250 6891 25123 24394 30725 12109 25588 27135 47382 18404 19712 38455 58659 14816 12725 19821 39479 8462 57601 69821 O-ACETYLSERINE 490796 418106 32622 361228 517616 380817 426698 311173 226826 286548 379402 356971 12009 199112 437007 234842 433975 414683 394854 244263 309791 105604 37439 309519 25950 457468 68705 346853 109680 61526 56891 45796 138899 45088 258152 225553 221850 158905 180258 231701 PANTOTHENIC ACID 1209776 962920 1575902 928181 946014 926974 876126 888609 704769 1651881 920061 1216281 923882 964536 1228374 1422759 1108774 855196 1003427 1075758 1082727 988649 1327044 867923 887991 118176 352512 576113 389128 360164 754009 231697 271242 264660 828931 924686 733661 596157 338377 1335152 452281 686873 254244 810234 672344 PHENYLACETIC ACID 260005 204936 452908 182352 184287 224676 242235 186886 298916 437382 228012 381563 196900 258271 325882 398899 242681 239611 160052 164400 194101 242703 340525 247831 164967 77051 190843 111489 244211 154369 148427 93281 124065 75903 128591 152853 173136 220269 229093 217483 367493 133853 442453 352009 PYRUVIC ACID 2245229 1165758 4045998 2105457 3209940 2982251 3974259 2077922 3101553 4985759 2456810 4777960 1720144 1671633 2191733 3582962 1835850 1974550 1775212 1243213 1103354 1034114 4185786 2264798 1357800 487210 2478805 868189 2408941 1206374 1592668 476503 2199687 1201816 604944 654199 875816 3597534 2515470 2921602 3867598 4049771 1062971 3774429 4217189 RAFFINOSE 89060 83213 3790 93902 85947 82819 87224 65869 74649 63772 55912 6239 75638 33085 63546 76344 82612 29721 33833 90174 64954 80278 93900 67756 43222 85980 31399 41271 79549 78322 71907 85744 94308 29462 53674 67047 92296 102862 34155 76407 112938 74673 100639 55162 RETINOIC ACID 53674 235975 209672 230641 244814 208429 45140 266785 198063 246188 216128 231427 260352 237075 240424 264016 252952 34244 207619 248665 248776 35965 241912 252987 142437 251042 28315 197244 262309 37490 23364 196496 245468 155110 269663 168677 228688 175663 227581 248070 201269 188859 200747 RIBOFLAVIN (VITAMIN B2) 32011 10741 13692 23517 25340 29357 13719 8764 24894 22701 31649 9571 3387 13170 28849 17643 20692 20966 1522 24980 16041 20242 19137 38352 1978 7616 8428 6600 4936 12293 6392 5773 8116 12453 12234 2629 21234 8477 24766 11060 16651 2897 7751 5529 S-ADENOSYLHOMOCYSTEINE 23122 9090 17632 13115 12002 16929 11371 11166 11512 11266 11574 11765 12331 14046 15454 8191 10184 9519 7566 10397 6918 9188 7530 9827 10001 7689 17330 15724 13070 26002 12471 10762 STACHYOSE (M-H) 28547 115848 38349 20590 22264 26098 28556 24134 24974 215098 26474 59446 20101 28777 37939 39810 21969 34931 27771 41524 97933 24595 57299 45331 26427 14691 41424 23884 29687 34874 27288 18773 18793 27520 18529 16216 22448 58345 65885 35829 89228 188846 20110 247453 32228 STEARIC ACID 1811465 1612826 1668390 870116 2152873 2136382 2285839 2311633 2257048 2121674 2225626 2225895 1468373 2509092 1252649 2445549 1383640 2564827 2540543 2379178 2563702 2681651 2510421 2319476 2877893 2411191 2737111 2715405 2610033 2890973 2993861 2756343 2837958 2909582 2972019 3251877 3349414 3309028 2635813 3471719 3411260 3596751 3253722 3302111 3436632 SUCCINATE 372044 292072 3195902 238797 432762 421940 563005 434981 472155 1384929 419648 2680320 337436 323354 632749 2144849 369430 380455 270954 314464 280143 310331 2412524 391627 236331 604077 676718 318060 689720 458871 402352 282371 490248 480761 243471 270087 390497 774476 857019 529285 1479314 1940567 496975 2058875 2405145 THYMIDINE 477715 381679 490237 358513 395181 374915 453521 254452 229388 339757 249107 278415 283368 255892 341669 318002 346392 416573 354886 381208 739567 531043 677874 463469 430659 120282 263726 200845 339837 346078 210991 181689 317633 154632 189398 370193 173195 410323 262249 241467 233965 376982 189091 188168 293023 TRYPTOPHAN 3611893 4628603 3602876 4174405 4619104 4683310 4514568 3695310 4176277 3802840 4923150 3897904 3205676 4291154 3960587 3779390 5195582 5207611 4108054 3982177 4709239 5085028 3334394 3888147 4330370 2045368 1767368 2685404 2476715 2943601 1272599 3739039 1918252 3142633 3656262 2143205 2705384 1244081 3065195 1622241 2547318 1768052 2034210 2004240 TYROSINE 685377 719202 300266 780746 833072 737244 646661 721939 746227 552708 663861 324337 546431 987638 622814 336371 624873 733440 824472 704846 754685 989795 326852 667387 889710 215375 461067 454098 572420 484232 405036 314927 691099 329068 405434 483205 511650 464719 223043 615546 225440 304627 352136 214188 211676 URIC ACID 6087991 6496486 6744126 6677125 7243081 7964002 5060435 6718953 6873571 5063699 7140736 6493374 6132039 5614129 4556423 6056355 6704788 7900911 3134486 3341018 6355650 6148410 5147628 7218493 6521721 3442071 6734766 3260763 3893903 3014320 5537372 6344410 8543764 5241461 5142986 4235047 4674695 6398897 6763 5993938 5747679 7783363 2656893 8012489 7328346 URIDINE (M-H) 1314388 932617 1484351 1052173 1166915 1061689 996499 1242257 941228 1451548 618604 1565167 942435 1111596 814508 1370647 1209781 1132466 651873 856453 1215556 1254615 1243457 1262278 784550 732059 1205200 412661 1003168 563909 842299 1075858 1956053 926770 746351 702484 800995 1461393 1673064 838661 1624018 2232097 716232 1793400 1870118 URSODIOL-2 WATER 84123 66023 117013 73255 27755 21971 19129 123439 53709 25066 129768 133265 74063 142343 153778 77987 306161 80112 172130 97212 77991 135250 34645 50921 64053 24448 VALINE 93264 92147 92816 110243 99162 91848 86627 89638 106773 96871 81858 79904 94908 67780 78254 87590 13512 85223 84202 90276 58332 85161 107223 45565 75542 52118 95734 84704 77712 49116 62549 8034 70688 80270 88075 69523 79644 58193 64632 70940 XANTHINE 479213 462059 475614 41360 382371 503646 265703 275463 338842 531344 430818 684530 243786 296564 313392 497021 396649 637791 336817 484370 601918 1116333 604426 42812 491600 448491 540202 132985 513972 33599 506085 378704 32508 259789 1855240 709794 340729 230431 336705 32766 XANTHOSINE 196945 49948 215596 143835 77710 186524 82460 63015 89757 95474 101111 155399 66575 60117 63164 175722 78020 64269 24775 37985 63831 81359 137924 151405 88522 26998 96045 25078 78332 27231 36287 38431 87196 31902 60154 47634 60243 132131 260519 69414 132052 138420 49268 278944 83054 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 2-AMINO-4-METHYLPENTANOIC ACID (LEUCINE) 131.0946 1.581 6106 3-HYDROXY-3-METHYL-GLUTARIC ACID 162.0522 1.592 1662 3-INDOLEACETIC ACID 175.0628 6.824 802 4-HYDROXYBENZALDEHYDE 122.036 4.907 126 4-METHYL-2-OXOPENTANOATE 130.0634 4.746 70 4-PYRIDOXIC ACID 183.0528 1.857 6723 5-OXOPROLINE 129.0425 1.23 7405 ACONITIC ACID 174.0165 1.112 444212 ADIPIC ACID 146.0571 3.53 196 ARACHIDIC ACID 312.3032 23.55 10467 CIS-9-PALMITOLEIC ACID 254.2252 22.549 445638 CITRAMALIC ACID 148.037 1.374 441696 CITRIC ACID 192.0271 0.985 311 CORTICOSTERONE 346.2148 15.341 5753 CYTIDINE 243.0847 0.852 6175 D-GLUCOSIDE (METHYL BETA-D-GALACTOSIDE) 194.0786 0.874 94214 D-GLUCURONIC ACID 194.041 0.871 94715 EDTA 292.0917 0.815 6049 ELAIDIC ACID 282.2563 22.89 637517 GLUTAMINE 146.0681 0.663 5961 HIPPURIC ACID 179.0579 4.768 464 ISOLEUCINE 131.0934 1.522 6306 ITACONIC ACID 130.0268 0.953 811 L-ASCORBIC ACID 176.0319 1.298 54670067 L-HISTIDINE 155.0682 0.746 6274 LINOLEIC ACID 280.2408 22.687 5280450 MALATE 134.0216 0.863 222656 METHIONINE 149.05 0.938 6137 MYRISTIC ACID 228.2093 22.414 11005 N-ACETYL-D-TRYPTOPHAN 246.1005 7.898 439917 N-ACETYL-DL-METHIONINE 191.0609 4.032 448580 N-ACETYL-L-ALANINE 131.0581 1.479 88064 N-ACETYLGLYCINE 117.0415 0.921 1097 N-ACETYLLEUCINE 173.105 7.293 75619 N-ALPHA-ACETYL-L-ASPARAGINE (M-H) 174.0625 0.763 99715 O-ACETYLSERINE 147.052 0.855 99478 PANTOTHENIC ACID 219.1108 3.241 6613 PHENYLACETIC ACID 136.0522 3.777 999 PYRUVIC ACID 88.0157 0.883 1060 RAFFINOSE 504.1675 0.711 439242 RETINOIC ACID 300.2062 22.533 444795 RIBOFLAVIN (VITAMIN B2) 376.1397 7.558 493570 S-ADENOSYLHOMOCYSTEINE 384.1189 1.425 439155 STACHYOSE (M-H) 666.2207 0.752 439531 STEARIC ACID 284.2721 23.172 5281 SUCCINATE 118.0271 1.292 1110 THYMIDINE 242.0904 2.716 5789 TRYPTOPHAN 204.0892 3.554 6305 TYROSINE 181.0733 1.301 6057 URIC ACID 168.0286 0.998 1175 URIDINE (M-H) 244.0692 1.327 6029 URSODIOL-2 WATER 392.2918 21.656 31401 VALINE 117.0784 0.887 6287 XANTHINE 152.0334 1.267 1188 XANTHOSINE 284.0758 2.25 64959 METABOLITES_END #END