#METABOLOMICS WORKBENCH araskind_20170619_182102 DATATRACK_ID:1050 STUDY_ID:ST000746 ANALYSIS_ID:AN001170 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 POSITIVE #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 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID 71697 83415 103572 75955 89912 65235 62719 70777 84479 109472 87728 69332 68460 91701 95995 71021 77960 76947 71509 103603 80318 76675 103961 84490 86991 63561 82285 78054 80597 85629 68916 69654 60122 69950 25307 55776 78545 80077 60704 99785 47183 90059 65954 82707 54666 1-METHYLADENOSINE 34093 29889 28960 35710 32780 38342 28808 27794 30808 27827 41391 33385 34787 24503 40793 38950 39618 33038 37287 45806 50981 42472 47055 35743 3826 36351 32238 43894 28708 41899 25107 41175 20529 26656 45502 27130 27835 38311 38561 51168 36063 50115 50544 3-HYDROXYBENZYL ALCOHOL 6368 12036 7092 10163 8568 7873 11394 14027 15687 10750 19026 6442 6576 6308 13055 8048 7555 7765 7428 3256 12802 9047 8974 8926 2028 7924 2025 7199 1619 9636 6925 6483 7075 8318 3-INDOLEACETIC ACID 67463 65702 53961 67178 89652 73352 74153 68972 79851 76164 90740 60223 60045 62567 68437 67609 80675 62919 56916 55662 46773 64078 44276 89311 124588 6742 48150 48786 55528 43241 83717 39101 37320 40872 73629 101244 51926 46603 62563 22720 36428 32794 30565 47756 3-METHOXYTYROSINE 5187 4532 24973 9787 25277 5101 21712 26440 30569 6323 14981 26439 5608 20109 23404 20769 7720 18500 7817 4-ACETAMIDOBUTANOATE 30981 40704 35278 7782 60280 43049 61888 40905 54014 50099 24994 28184 64432 47875 36345 40782 35566 26244 33946 36331 24868 29298 28812 38266 53715 39664 21227 40038 37589 39003 29049 33943 32531 27846 44682 42715 27724 67414 22765 26144 31870 34247 33887 45124 4-GUANIDINOBUTANOATE 2344 3847474 246050 6741772 1006784 394416 227665 1508943 193945 1665036 311883 359797 7277621 3760333 68525 140441 270962 124282 5231236 2969803 6575 137653 3267131 437644 82031 4325 56391 91200 4572737 3144587 289394 5-HYDROXYINDOLEACETIC ACID 57528 63515 72627 49099 57608 69175 71355 55144 71728 79488 56970 59942 56540 54147 57861 76187 61820 50130 44053 46110 68940 52132 73478 64177 43702 3673 33142 49681 14764 36323 47512 12926 26806 28235 23539 57226 47227 40330 50974 43402 27434 5-OXOPROLINE 1081083 1017216 86344 1173496 33566 73712 57274 32592 58361 55442 61589 1046622 67030 1579493 1229382 1166755 1716186 62351 71064 174169 1255731 2182848 60742 1031083 1439622 1229393 1237580 38310 1251228 1126998 1349979 1338885 1564180 1214486 1020738 1623048 1972242 1435671 1210066 1707711 994177 1509680 1258369 5?-DEOXY-5?-(METHYLTHIO)ADENOSINE 139739 76650 141704 124944 107740 114710 96488 86659 76423 101607 78865 88273 73009 75946 92810 102224 104339 89840 52569 105767 66158 84103 120279 141475 63856 75446 89533 53756 80270 83450 77177 106997 79731 78832 56339 52602 66875 150738 128207 104723 253915 227799 69501 153596 151790 ADENOSINE 253813 21166 175826 138884 116059 63945 53539 27833 63525 69861 26468 38465 31029 28381 26178 76495 25394 45761 124764 80420 114498 22875 81476 30308 29167 9089 114874 27572 25377 61275 25878 92976 54829 26606 252631 51121 68373 45880 ASPARAGINE 38167 45777 75250 5275 70641 32156 33351 32004 34230 136003 41074 39286 44455 22823 79249 49880 53003 37704 5564 31890 22644 41706 96035 38175 39306 38582 53955 40787 33423 67186 39201 13951 34859 67146 17835 51710 30855 63328 6345 27004 27879 58484 22766 154451 39754 CAFFEINE 143902 193617 20353 22263 111225 29869 19165 133224 38690 17246 23515 19343 22981 28129 222021 11187 22571 107167 29683 16624 128745 135048 21283 188930 134379 64211 27841 30731 22034 348069 10271 79875 34287 17842 36061 38611 28645 18427 49183 30312 25462 26313 22511 12798 26288 CIS-9-PALMITOLEIC ACID 118577 131783 116167 133305 133050 125505 130317 134118 124770 92342 133682 102012 107483 90162 130444 113068 98338 58591 81732 96858 112288 123242 103991 48251 131956 7935 124697 106066 11967 54073 127622 86385 75581 68986 6486 8037 65870 CITRIC ACID 595148 214396 350241 272740 283353 396797 412462 204434 382946 438972 187743 298728 204888 196203 484964 659378 379491 221894 121668 181798 174191 217774 526662 327419 105634 11115 189654 136514 190027 165214 138915 33275 202005 115244 25787 90637 14042 483725 322322 214464 264006 416535 53374 358817 435705 CORTICOSTERONE 983897 1267453 716766 1002879 812877 1099929 1379156 940870 764387 860735 379080 1079851 902715 1166549 1694938 1091762 1633149 1397000 814529 558923 1482312 1284277 513142 790053 515446 81452 59206 395184 273454 188583 257066 128881 408824 71758 357093 243924 979062 149869 103904 379169 263394 626830 248292 866172 651839 CYTIDINE (M+H) 290615 141775 288601 180023 205278 161428 269744 181389 138548 201282 111481 232888 134612 138426 11880 190040 212728 84607 119532 270171 330524 274741 119573 285830 213872 136163 216073 85809 223157 132320 249067 130089 145348 217545 325859 414886 199535 495700 694443 218854 556950 493019 D-GLUCOSIDE (METHYL BETA-D-GALACTOSIDE) 1317429 1306480 1023365 1240824 1134928 1170701 1227651 32514 1386373 29834 1411818 964387 1259271 1114498 1382604 1100057 931908 1402773 1041803 1162190 1305597 1009522 948557 222464 449486 789952 627591 27534 388576 816926 518546 1270532 564834 303971 836902 482404 617182 439070 384207 596667 D-ORNITHINE C00515 46748 45345 40104 48725 49578 48686 49973 44322 43494 153473 53528 66320 40584 41730 40592 76609 38048 45102 63872 66048 40989 43117 78803 42385 64187 18618 54131 56233 57332 70679 42458 37385 47703 42018 32549 49452 40125 54654 29418 45923 95532 113191 29362 84992 40852 DEHYDROASCORBIC ACID 47257 23804 33058 59443 64344 90950 56791 30601 146662 40928 134430 44330 26910 52328 124053 46596 41896 30449 15412 14138 73950 61586 20532 14030 44756 40973 56043 19441 4025 10402 9181 11091 26205 18852 53799 79738 54857 36580 58063 48626 DEOXYCYTIDINE 44560 33535 45184 38740 42332 39821 36563 29049 36416 29362 26299 36560 39064 36795 18506 38802 40196 31042 31435 42713 39574 46621 32462 25864 50328 28361 50895 37554 29964 32148 19579 31446 27140 67764 41456 1217 54387 36781 31051 43780 DIOCTYL PHTHALATE (M+H) 255481 250778 261421 212092 237631 245676 256539 226539 257511 221740 291404 241410 214354 270165 227451 220559 204507 230541 217782 249705 215267 216843 215037 326137 327151 321793 225303 229745 216632 191502 206769 191671 237048 154464 253595 229990 198134 139306 9248 180211 127934 311999 346248 161985 219141 ELAIDIC ACID 295511 329359 286152 281502 305368 320950 312664 308154 159140 133300 319587 131494 260959 160007 254170 141115 129901 150944 136502 130096 122325 280411 264386 307718 142663 132870 116002 215839 84247 104612 133816 187562 117082 111490 154245 136599 167982 96596 16759 122747 155267 98284 93754 101462 98806 FERULIC ACID 9710 31721 23328 44259 55199 10283 41568 12306 43937 24326 19471 34111 21010 60438 GUANINE 320244 315592 359155 313858 357839 301119 318166 294822 283044 358772 305499 286173 286955 376037 336227 309566 351726 344184 371173 381803 352394 395217 346929 330133 343627 222482 312269 334071 318205 352301 288871 277799 275880 287179 284496 313438 338051 214101 401404 253271 344582 250843 269078 HIPPURIC ACID 201734 270265 229416 189286 280771 290646 220310 264445 172345 216335 300818 193842 287991 325251 268690 137281 266139 308017 373588 345009 156211 266360 169658 239058 150721 50890 1088459 1209781 834023 167350 151716 706847 161238 1033422 247758 1655001 1866986 1404820 355953 1294715 232914 45552 103155 2066143 HYPOXANTHINE 181445 12224 16611 12861 2321 3842 4400 1592 2877 13354 3159 14014 18088 4554 2367 4881 551761 22815 7284 840271 1689832 2313 14371 1274 2359 3672 6378 8987 13796 6484 10636 5450 5981 278647 10056022 2010424 245926 60779 10708 344947 11367 ISOLEUCINE 11898553 11141506 10440179 11506694 11435637 11382963 11356934 10599759 11494946 12855147 11715987 11909382 10597908 11592755 10436561 11549613 11007517 11567604 12074270 12105448 11490891 12064825 10548601 11576822 12110626 6825937 10213761 10313189 9507760 9811911 10136092 7567464 10804162 9035057 9668594 9738261 9397891 10772854 9921482 12167998 8785137 11866031 8797672 11035531 11791016 KYNURENINE 327143 464770 444413 563784 335340 435936 433548 337188 398893 368601 597695 481809 397156 281535 420163 597448 405667 448474 367874 467064 327065 411565 381746 478504 446451 147544 299754 291654 338172 179822 315078 113363 249677 175083 390819 303330 240445 395660 341628 464488 238150 299159 166592 456175 283384 L-CARNITINE 558026 192328 314491 704280 416634 437886 335827 604558 647286 339438 528883 396992 370093 542979 374383 467721 324286 397513 262355 306511 591146 646415 193121 689659 303043 4488862 7105759 7779376 8639921 7416516 8451538 5888037 6981691 6679937 6593805 203554 7451245 5621699 8142499 8425142 9273625 6836819 8722576 8529126 L-NORLEUCINE 22771980 20797564 20958600 22003858 22064808 21503876 20273156 20797376 21659296 24274868 22194600 21465256 20519092 22145974 19200286 21543376 20446912 21964524 23959348 22821848 21300544 22411998 18535588 21826376 22680204 12943489 20022928 20127976 20681282 19870176 19083640 15036940 20803576 17558860 17682808 18803076 18138148 21005212 18858056 22767226 20283368 23091036 17068088 21550390 22858636 L-THYROXINE 32622 40350 26303 28902 39204 38438 28992 29556 51542 35555 42933 43213 29313 35664 35222 34029 39460 29183 27717 36697 39128 42656 36790 38869 23367 32371 25185 19163 22282 19483 16588 32403 23135 14767 37084 17801 27190 27510 14605 26108 19579 20032 36948 LINOLEIC ACID 164162 190763 159179 159405 153863 306805 128763 165216 191439 122015 164291 139307 250004 151132 144429 135472 148667 153499 122146 256329 136471 136348 274580 116390 152571 132226 153131 267597 124717 318904 108137 158684 130389 140484 133160 151469 209967 244580 78739 211706 113435 120832 187908 233465 239951 LYSINE 204124 214588 218719 215301 220269 203879 196774 173836 163689 207010 183634 152833 175987 172671 180730 183095 175035 215611 225173 233329 265223 257977 201304 196062 196524 82882 165323 200160 158961 154364 119060 99425 146253 126945 106199 153229 126730 168127 82517 171356 127065 148852 87575 117094 102476 METHIONINE 6471181 6694388 7163149 6551342 7428692 6245232 6378028 6209222 5916827 7261242 6551367 5847666 6190932 7751678 7148531 6380060 7019858 7078185 7896989 7609601 7307879 7974893 7122212 6917169 7297119 4092268 6619976 7059004 6695675 7427756 5919432 5776382 5504634 5917177 5297373 6065477 6513445 6955335 4407069 8497182 5211559 6852021 5266174 5869780 5254930 METHYL JASMONATE (M+H) 77513 78048 39011 99181 86000 38169 70776 72018 41267 61992 71628 60674 72601 66443 92644 83025 136334 135066 84834 62622 78751 128294 70668 145187 38114 71421 36270 78405 133790 128265 66616 83651 66765 36114 73594 34885 77353 70080 207791 83831 140357 70968 136775 176320 145060 N-ACETYL-D-TRYPTOPHAN 696608 890055 1096976 698170 834597 909293 883811 756031 1109119 1296185 1093753 1102649 723187 732786 960716 1812537 911498 770809 521060 597204 516369 683894 939097 717629 656758 327706 442058 443256 857130 501575 645568 280582 429348 425928 505579 488379 468965 626036 464627 901030 571153 905571 523076 1027345 773708 N-ACETYL-DL-GLUTAMIC ACID 17774 71977 30076 43940 40246 9518 32089 31492 58179 28520 59911 28127 31863 33567 49647 28416 18956 21212 28999 15523 29149 35071 32632 25844 22722 36918 43670 9397 32947 10869 23296 23742 16028 21753 25503 16342 32448 40698 167266 34657 115434 74701 N-ACETYL-DL-METHIONINE 255213 228508 335516 208550 479701 305734 313806 296900 286541 407897 310585 347262 324177 323136 268849 308356 319963 167625 176227 236908 218838 297317 293578 275078 199830 73107 131987 139899 193493 234517 327136 113689 131003 173210 167047 154085 216089 178436 120806 288696 162501 389737 148472 319751 297092 N-ACETYL-L-ASPARTIC ACID 33270 15037 95326 34921 25028 38488 34513 35381 38628 90299 27027 39212 36226 27783 50104 65411 50284 46225 44025 37984 28230 39081 70926 38141 10018 11363 20333 28578 27860 23890 23068 9591 23460 23805 9289 20556 23433 38291 24369 38372 55228 96099 11937 71515 74684 N-ACETYLLEUCINE 756451 616753 898921 646324 29118 870643 35326 793610 857176 1374071 992687 1000914 991286 25399 19359 60526 26601 17270 553605 15641 514939 21891 26372 20971 785012 37246 42364 462374 41077 509752 973128 48607 35192 42510 684646 432181 629640 83273 59733 1093383 105141 175698 54452 135228 160707 NICOTINAMIDE 2038220 1046210 1462380 1240364 10946 1715076 1482193 1265071 2211853 1270306 1493611 1096170 1277822 1006224 1144834 1660312 1350249 1352242 2157786 1032536 1173870 1578561 1683358 590305 912758 1175847 1501337 1105289 2193873 1387129 1105103 1370519 1355730 1260267 1639027 1050984 2129509 2155035 1498766 1935591 2442144 1324363 2605473 2374548 O-ACETYLSERINE 381210 295010 276578 337708 235211 261768 199038 177908 212742 241714 162651 378800 222637 182249 205728 231241 173512 198663 198743 204549 266188 262193 428068 247209 87468 225907 29357 219315 42452 171565 70986 91085 66097 38804 121789 73471 258947 288144 179517 1719131 103904 246862 116969 OPHTHALMIC ACID 9532 316922 10699 12624 7515 3813 2341 4692 10489 11820 1296 276781 7635 3817 3305 15376 33389 307248 254445 1555 183047 PANTOTHENIC ACID 2839464 2590641 3628416 2567909 2552270 2536575 2404860 2519582 2171802 3991641 2549899 3257291 2653373 2652882 3004485 3372037 2792119 2363087 2665207 2754932 2928756 2679866 3218842 2307539 2592887 544384 1260773 2852159 1165553 1270248 2329420 934613 1059728 1055054 2502185 2578244 2427977 1747301 787882 3794039 1453757 1897967 966512 2233737 1964539 QUINOLIN-2-OL 18520 20740 35793 17151 37412 27310 28156 36097 20484 15611 26099 22901 46094 27506 60544 16081 16314 1030 16381 25551 1066763 15382 12330 72628 RAFFINOSE 23673 37944 42690 22091 34167 18542 33885 44284 27983 19642 14331 23625 19292 31537 13432 38977 83701 41310 36847 29490 40618 27853 24279 26842 166072 19731 20512 21268 19139 29903 30334 24344 21929 28756 31609 43167 75105 20382 53857 44570 RETINOIC ACID 105848 63778 91338 89916 79039 96523 100357 88753 105855 54281 103108 90528 114463 103835 64107 79498 107718 59627 88651 102899 69530 127752 59554 66355 128995 69905 134198 94084 122888 49069 133092 79585 94125 70934 102374 91738 61061 42018 RIBOFLAVIN (VITAMIN B2) 67518 47197 72143 75768 77314 51932 41413 72549 9757 52222 63564 64994 80942 65941 57520 101005 20965 33066 40999 3214 6436 16989 22361 25295 32364 3744 16274 73212 64162 6084 38636 26973 SALICYLAMIDE 231393 242198 196495 SORBITOL (M+H) 203938 172848 204652 3700 219500 179453 201496 2267 174032 206788 183195 209957 201655 194731 172978 228421 175288 138898 214455 205056 176548 146234 192297 176883 191121 142880 246203 SPERMIDINE 345619 25785 97246 202375 171027 105307 103595 72906 52604 199373 67819 50281 25827 39899 74045 45601 80978 52511 27074 122161 44968 69037 44650 383557 29654 33957 31358 20648 21115 24188 50573 57015 31758 53557 69750 13679 37364 71101 10356 61973 74837 93645 44548 206757 21050 STACHYOSE (M+H) 25280 70981 31027 18315 27370 33947 33142 22107 30401 219987 18778 60183 21724 31072 37235 37362 17110 35775 21920 29751 66184 24081 45934 35484 21362 27817 23901 30850 29577 26860 17892 26715 23639 17961 18897 17701 49051 40354 32538 79234 208511 16913 288600 31124 THYMIDINE (M+H) 93138 88790 102562 75154 82825 81103 105093 60726 48670 75832 49740 65566 65602 58547 75449 63216 77253 95060 88356 83879 207427 125181 175164 106170 110551 58717 71323 87944 51991 2883 77954 30756 38316 95187 43983 79044 55767 43567 35315 TRYPTOPHAN 28596360 33598640 29495242 32266060 34420692 34114584 32511082 30573604 34798856 32560344 35110744 31885088 29338940 32863654 33279080 32111138 35729708 37040720 32120452 32253444 33762264 35167524 28903408 31769784 31553160 19009432 23905952 21708986 20481586 23605598 12115822 26492732 17602900 23184580 24131580 20341664 23173960 13824609 27558054 16724061 22603112 17026672 19550680 19803616 TYROSINE 14579430 14618365 17576632 15497669 16049271 15462459 14445274 14552705 15900464 17857396 14636764 16387664 12663035 17096044 15170381 15267952 14044278 16165144 14990047 14611242 15728035 18541076 16302497 15056481 15517258 7111504 12902874 15560053 14458170 12124770 10421658 7819600 14519912 9796928 8912382 10659160 11598038 14519764 9072893 17051160 10860708 14517455 9833887 13069889 13317639 URIC ACID 2498450 2456606 2734386 2550678 2363604 3029246 1978158 2261227 2790255 2065807 2672575 2721987 2315098 1861832 2059287 2756799 2597973 3065833 1043031 1287637 2530470 2283914 2518549 2830546 2227637 1713961 2667714 1794409 1520795 1027296 2286281 2280660 2949771 2163913 1829865 1494498 1637720 2832652 257932 2392357 2608612 3095252 1073796 3783734 3398267 URIDINE (M+H) 6375 902376 1197139 784502 956640 895155 978744 1121824 885957 1096408 776380 1042865 931672 1014195 1042202 897961 864614 1014427 1178360 1083191 937685 448130 1079 946854 881130 710419 493503 943966 627490 536305 649901 696388 965614 1054006 792985 1072468 590592 1001881 957011 VALINE 4560169 4462063 4017692 451372 4638714 272694 4242371 4703343 4131202 4087532 88473 4343516 3875147 4546099 960468 4677491 4483822 1057160 146882 4500258 3648583 4039987 4229546 4827195 5325536 4186292 4290167 3966361 79355 3201051 3821005 4108689 4154994 4812845 4753947 156033 148281 4827539 5380085 150971 XANTHINE 1099029 79267 133855 89284 718728 1040474 131972 11724 113109 174977 113027 140326 7781 147390 173228 154188 13777 1530269 136339 20212 1411620 2181554 163797 91599 99310 5057 11072 107684 113364 129169 85576 85614 260639 13874 9285 102548 5998 677025 5023723 2065706 1003285 614898 4823 1130773 88337 XANTHOSINE 178559 48768 212219 146607 78406 189056 81804 66974 96763 102346 104063 165175 63313 78710 65437 187377 80903 67908 24629 39346 71022 83634 151758 163051 107037 30172 107986 49937 81877 38340 37658 45675 98272 32986 64653 53384 68523 132179 230450 93339 148835 126191 53020 287330 94095 XANTHURENIC ACID 68899 100885 186426 61274 71614 96898 123417 87369 83308 82704 144433 150959 88346 55300 112883 149299 82573 85655 67867 82526 50400 114481 107847 151453 102036 43228 25658 51882 47009 38137 58742 145587 22196 32352 54964 37644 37513 64784 21049 115439 26745 71624 43087 49234 59488 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 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID 101.0475 0.967 535 1-METHYLADENOSINE 281.1139 2.968 27476 3-HYDROXYBENZYL ALCOHOL 124.0518 5.643 102 3-INDOLEACETIC ACID 175.0637 6.826 802 3-METHOXYTYROSINE 211.0865 2.056 9307 4-ACETAMIDOBUTANOATE 145.0739 1.797 18189 4-GUANIDINOBUTANOATE 145.0856 0.889 500 5-HYDROXYINDOLEACETIC ACID 191.0584 4.218 1826 5-OXOPROLINE 129.0437 1.128 7405 5?-DEOXY-5?-(METHYLTHIO)ADENOSINE 297.0904 4.429 439176 ADENOSINE 267.0977 1.75 60961 ASPARAGINE 132.0545 0.659 6267 CAFFEINE 194.0807 5.836 2519 CIS-9-PALMITOLEIC ACID 254.2221 22.486 445638 CITRIC ACID 192.0273 1.01 311 CORTICOSTERONE 346.2144 15.341 5753 CYTIDINE (M+H) 243.0833 0.832 6175 D-GLUCOSIDE (METHYL BETA-D-GALACTOSIDE) 194.0775 0.863 94214 D-ORNITHINE C00515 132.0897 0.513 6262 DEHYDROASCORBIC ACID 174.0148 0.919 440667 DEOXYCYTIDINE 227.0888 0.928 13711 DIOCTYL PHTHALATE (M+H) 390.2769 23.062 8346 ELAIDIC ACID 282.2575 22.754 637517 FERULIC ACID 194.0598 7.881 445858 GUANINE 151.0486 0.971 764 HIPPURIC ACID 179.0587 4.777 464 HYPOXANTHINE 136.0394 1.045 790 ISOLEUCINE 131.0948 1.485 6306 KYNURENINE 208.0851 2.172 161166 L-CARNITINE 161.1061 0.764 10917 L-NORLEUCINE 131.0949 1.582 21236 L-THYROXINE 776.6852 16.103 5819 LINOLEIC ACID 280.2384 22.602 5280450 LYSINE 146.1056 0.512 5962 METHIONINE 149.0515 0.971 6137 METHYL JASMONATE (M+H) 224.1404 15.962 5281929 N-ACETYL-D-TRYPTOPHAN 246.101 7.895 439917 N-ACETYL-DL-GLUTAMIC ACID 189.0626 1.153 185 N-ACETYL-DL-METHIONINE 191.0616 4.036 448580 N-ACETYL-L-ASPARTIC ACID 175.048 0.935 65065 N-ACETYLLEUCINE 173.1054 7.273 75619 NICOTINAMIDE 122.0488 1.111 936 O-ACETYLSERINE 147.0538 0.795 99478 OPHTHALMIC ACID 289.125 1.014 7018721 PANTOTHENIC ACID 219.1113 3.246 6613 QUINOLIN-2-OL 145.0532 4.321 6038 RAFFINOSE 504.1691 0.727 439242 RETINOIC ACID 300.2103 22.477 444795 RIBOFLAVIN (VITAMIN B2) 376.1404 7.551 493570 SALICYLAMIDE 137.0489 5.332 5147 SORBITOL (M+H) 182.0802 0.724 5780 SPERMIDINE 145.1578 0.546 1102 STACHYOSE (M+H) 666.2212 0.785 439531 THYMIDINE (M+H) 242.0919 2.707 5789 TRYPTOPHAN 204.0892 3.554 6305 TYROSINE 181.0743 1.296 6057 URIC ACID 168.029 1 1175 URIDINE (M+H) 244.0712 1.305 6029 VALINE 117.0782 0.866 6287 XANTHINE 152.0336 1.206 1188 XANTHOSINE 284.0761 2.248 64959 XANTHURENIC ACID 205.0384 4.533 5699 METABOLITES_END #END