#METABOLOMICS WORKBENCH araskind_20170619_181924 DATATRACK_ID:1049 STUDY_ID:ST000745 ANALYSIS_ID:AN001167 PROJECT_ID:PR000538 VERSION 1 CREATED_ON July 3, 2017, 2:21 pm #PROJECT PR:PROJECT_TITLE Metabolomics of mice inoculated with human microbiota PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Metabolomics of mice inoculated with human microbiota 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 microbiota ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Mice were inoculated with human microbiota. Peripheral blood was collected using ST:STUDY_SUMMARY superficial temporal phlebotomy into a tube containing EDTA-K2. Tubes were then ST:STUDY_SUMMARY inverted 5 times and placed on ice for no longer than one hour. Samples were ST:STUDY_SUMMARY centrifuged at 1500rcf for 15 minutes. Supernatant was transferred and ST:STUDY_SUMMARY quantified with a pipette. Tubes were placed on dry ice for between 10 minutes ST:STUDY_SUMMARY to an hour andl stored at -80C until shipped on dry ice. All steps during ST:STUDY_SUMMARY processing were performed in batches containing mulitple treatment groups. 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 31 ST:TOTAL_SUBJECTS 26 ST:STUDY_COMMENTS All samples contain EDTA-K2 #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 SU0003764 S00014378 AMY1 Group:high | Day:Day 35 Donor=Hs39 SUBJECT_SAMPLE_FACTORS SU0003765 S00014379 AMY1 Group:high | Day:Day 35 Donor=Hs91 SUBJECT_SAMPLE_FACTORS SU0003766 S00014380 AMY1 Group:low | Day:Day 35 Donor=Hs90 SUBJECT_SAMPLE_FACTORS SU0003767 S00014381 AMY1 Group:low | Day:Day 35 Donor=Hs69 SUBJECT_SAMPLE_FACTORS SU0003768 S00014382 AMY1 Group:medium | Day:Day 35 Donor=Hs76 SUBJECT_SAMPLE_FACTORS SU0003769 S00014383 AMY1 Group:high | Day:Day 35 Donor=Hs75 SUBJECT_SAMPLE_FACTORS SU0003770 S00014384 AMY1 Group:low | Day:Day 35 Donor=Hs88 SUBJECT_SAMPLE_FACTORS SU0003771 S00014385 AMY1 Group:low | Day:Day 35 Donor=Hs97 SUBJECT_SAMPLE_FACTORS SU0003772 S00014386 AMY1 Group:low | Day:Day 35 Donor=Hs95 SUBJECT_SAMPLE_FACTORS SU0003773 S00014387 AMY1 Group:low | Day:Day 35 Donor=Hs80 SUBJECT_SAMPLE_FACTORS SU0003774 S00014388 AMY1 Group:high | Day:Day 35 Donor=Hs6 SUBJECT_SAMPLE_FACTORS SU0003775 S00014389 AMY1 Group:high | Day:Day 35 Donor=Hs64 SUBJECT_SAMPLE_FACTORS SU0003776 S00014390 AMY1 Group:high | Day:Day 35 Donor=Hs8 SUBJECT_SAMPLE_FACTORS SU0003777 S00014391 AMY1 Group:low | Day:Day 35 Donor=Hs36 SUBJECT_SAMPLE_FACTORS SU0003778 S00014392 AMY1 Group:medium | Day:Day 35 Donor=Hs25 SUBJECT_SAMPLE_FACTORS SU0003779 S00014393 AMY1 Group:low | Day:Day 35 Donor=Hs96 SUBJECT_SAMPLE_FACTORS SU0003780 S00014394 AMY1 Group:low | Day:Day 35 Donor=Hs93 SUBJECT_SAMPLE_FACTORS SU0003781 S00014395 AMY1 Group:high | Day:Day 35 Donor=Hs7 SUBJECT_SAMPLE_FACTORS SU0003782 S00014396 AMY1 Group:medium | Day:Day 35 Donor=Hs31 SUBJECT_SAMPLE_FACTORS SU0003783 S00014397 AMY1 Group:low | Day:Day 35 Donor=Hs111 SUBJECT_SAMPLE_FACTORS SU0003784 S00014398 AMY1 Group:high | Day:Day 35 Donor=Hs55 SUBJECT_SAMPLE_FACTORS SU0003785 S00014399 AMY1 Group:high | Day:Day 35 Donor=Hs2 SUBJECT_SAMPLE_FACTORS SU0003786 S00014400 AMY1 Group:high | Day:Day 35 Donor=Hs52 SUBJECT_SAMPLE_FACTORS SU0003787 S00014401 AMY1 Group:low | Day:Day 35 Donor=Hs42 SUBJECT_SAMPLE_FACTORS SU0003788 S00014402 AMY1 Group:high | Day:Day 35 Donor=Hs99 SUBJECT_SAMPLE_FACTORS SU0003780 S00014403 AMY1 Group:low | Day:Day 6 Donor=Hs93 SUBJECT_SAMPLE_FACTORS SU0003786 S00014404 AMY1 Group:high | Day:Day 6 Donor=Hs52 SUBJECT_SAMPLE_FACTORS SU0003777 S00014405 AMY1 Group:low | Day:Day 6 Donor=Hs36 SUBJECT_SAMPLE_FACTORS SU0003784 S00014406 AMY1 Group:high | Day:Day 6 Donor=Hs55 SUBJECT_SAMPLE_FACTORS SU0003787 S00014407 AMY1 Group:low | Day:Day 6 Donor=Hs42 SUBJECT_SAMPLE_FACTORS SU0003781 S00014408 AMY1 Group:high | Day:Day 6 Donor=Hs7 SUBJECT_SAMPLE_FACTORS SU0003767 S00014409 AMY1 Group:low | Day:Day 6 Donor=Hs69 SUBJECT_SAMPLE_FACTORS SU0003776 S00014410 AMY1 Group:high | Day:Day 6 Donor=Hs8 SUBJECT_SAMPLE_FACTORS SU0003773 S00014411 AMY1 Group:low | Day:Day 6 Donor=Hs80 SUBJECT_SAMPLE_FACTORS SU0003764 S00014412 AMY1 Group:high | Day:Day 6 Donor=Hs39 SUBJECT_SAMPLE_FACTORS SU0003766 S00014413 AMY1 Group:low | Day:Day 6 Donor=Hs90 SUBJECT_SAMPLE_FACTORS SU0003785 S00014414 AMY1 Group:high | Day:Day 6 Donor=Hs2 SUBJECT_SAMPLE_FACTORS SU0003772 S00014415 AMY1 Group:low | Day:Day 6 Donor=Hs95 SUBJECT_SAMPLE_FACTORS SU0003774 S00014416 AMY1 Group:high | Day:Day 6 Donor=Hs6 SUBJECT_SAMPLE_FACTORS SU0003771 S00014417 AMY1 Group:low | Day:Day 6 Donor=Hs97 SUBJECT_SAMPLE_FACTORS SU0003775 S00014418 AMY1 Group:high | Day:Day 6 Donor=Hs64 SUBJECT_SAMPLE_FACTORS SU0003783 S00014419 AMY1 Group:low | Day:Day 6 Donor=Hs111 SUBJECT_SAMPLE_FACTORS SU0003765 S00014420 AMY1 Group:high | Day:Day 6 Donor=Hs91 SUBJECT_SAMPLE_FACTORS SU0003779 S00014421 AMY1 Group:low | Day:Day 6 Donor=Hs96 SUBJECT_SAMPLE_FACTORS SU0003788 S00014422 AMY1 Group:high | Day:Day 6 Donor=Hs99 SUBJECT_SAMPLE_FACTORS SU0003770 S00014423 AMY1 Group:low | Day:Day 6 Donor=Hs88 SUBJECT_SAMPLE_FACTORS SU9999996 S00020130 AMY1 Group:Pooled | Day:Pooled Donor=Pooled #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 S00014378 S00014379 S00014380 S00014381 S00014384 S00014385 S00014386 S00014387 S00014388 S00014389 S00014390 S00014391 S00014395 S00014397 S00014398 S00014399 S00014400 S00014401 S00014402 S00014404 S00014405 S00014406 S00014407 S00014408 S00014409 S00014410 S00014411 S00014412 S00014413 S00014414 S00014415 S00014416 S00014417 S00014418 S00014419 S00014420 S00014422 S00014423 Factors AMY1 Group:high | Day:Day 35 AMY1 Group:high | Day:Day 35 AMY1 Group:low | Day:Day 35 AMY1 Group:low | Day:Day 35 AMY1 Group:low | Day:Day 35 AMY1 Group:low | Day:Day 35 AMY1 Group:low | Day:Day 35 AMY1 Group:low | Day:Day 35 AMY1 Group:high | Day:Day 35 AMY1 Group:high | Day:Day 35 AMY1 Group:high | Day:Day 35 AMY1 Group:low | Day:Day 35 AMY1 Group:high | Day:Day 35 AMY1 Group:low | Day:Day 35 AMY1 Group:high | Day:Day 35 AMY1 Group:high | Day:Day 35 AMY1 Group:high | Day:Day 35 AMY1 Group:low | Day:Day 35 AMY1 Group:high | Day:Day 35 AMY1 Group:high | Day:Day 6 AMY1 Group:low | Day:Day 6 AMY1 Group:high | Day:Day 6 AMY1 Group:low | Day:Day 6 AMY1 Group:high | Day:Day 6 AMY1 Group:low | Day:Day 6 AMY1 Group:high | Day:Day 6 AMY1 Group:low | Day:Day 6 AMY1 Group:high | Day:Day 6 AMY1 Group:low | Day:Day 6 AMY1 Group:high | Day:Day 6 AMY1 Group:low | Day:Day 6 AMY1 Group:high | Day:Day 6 AMY1 Group:low | Day:Day 6 AMY1 Group:high | Day:Day 6 AMY1 Group:low | Day:Day 6 AMY1 Group:high | Day:Day 6 AMY1 Group:high | Day:Day 6 AMY1 Group:low | Day:Day 6 (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,1 6,19-DOCOSAHEXAENOIC ACID 558009 111820 997009 1255528 145451 586783 1194152 346312 408606 364423 210035 138878 183797 67173 298865 446639 37063 229771 72523 2-AMINO-4-METHYLPENTANOIC ACID (LEUCINE) 319942 322562 285866 339154 303403 365300 408256 241754 291249 376079 300967 392482 365089 283444 305699 322062 359331 313610 363881 145969 373928 514947 328681 64609 223122 421553 362861 209676 247550 327306 237840 390897 262357 449648 379260 316173 274250 333639 3',5'-CYCLIC AMP 6264 24616 20805 11397 15613 11549 12596 9911 10018 12481 8579 3-HYDROXY-3-METHYL-GLUTARIC ACID 344669 416910 329825 496454 323580 565814 471648 238366 301234 691088 395761 488888 508816 386048 519675 388988 31022 31232 494252 143950 583664 442074 47832 404484 500846 393204 12439 23942 606935 464010 450921 505387 601929 504367 432753 537092 441019 3-METHYL-2-BUTENAL 8484 8952 5600 3635 5797 20094 24770 10234 13886 3605 18751 4-HYDROXYBENZALDEHYDE 7650 7079 381665 278029 412191 326090 323767 221949 427386 4-METHYL-2-OXOPENTANOATE 1519244 2407366 1866382 1664050 2079205 1599830 2328548 1885130 1613433 2349601 1310000 1889989 2345140 1815587 2258522 1952855 2284670 1787814 2550265 451821 1333640 1746250 1628942 166191 972007 1621409 1731787 1185655 931571 953057 755214 1187907 1131023 1401290 1114515 1537539 974295 1319820 4-PYRIDOXIC ACID 34804 71294 66543 60736 45116 48966 74707 54085 46267 91913 35020 67975 81307 75279 50744 50843 54998 136774 14943 41471 71619 31947 3054 40894 36034 43750 45160 32336 28426 16577 46125 31501 34914 30895 40788 18074 27896 ADP-GLUCOSE 4757 1094 3462 4278 3282 12971 18240 10510 16708 20395 62616 13531 20358 67532 33013 25789 51460 5326 35858 7945 7805 40647 97048 46728 ANDROSTERONE 6254 8320 5754 7461 17483 5746 9354 6032 7356 7649 6842 9370 8014 7486 6763 5255 5731 8928 10618 8727 27139 29112 47403 3593 39012 23697 85179 23874 51700 30261 23717 17486 16915 10674 24538 11531 27080 21948 ARACHIDIC ACID 20947 16833 6955 11302 12255 6390 10576 12848 17310 8187 16537 8118 26593 18426 15070 9283 16300 12462 8298 19532 37741 26633 48653 8694 32504 28184 25170 17301 41230 1432 1803 1908 1622 2616 1668 CIS-7,10,13,16-DOCOSATETRAENOIC ACID 25602 13031 178608 42780 1080160 17898 30865 14590 23912 16203 478796 480960 384777 497296 429086 5062 2166 613069 2986 CIS-9-PALMITOLEIC ACID 93736 115002 51240 64127 140614 39200 55805 140118 164581 43188 165431 45612 103509 131121 101663 71412 121028 80315 101889 199404 161997 105964 254858 44546 142123 214211 169027 107714 268921 21320 36698 11853 10059 33514 21978 11644 21924 17317 CITRAMALIC ACID 85219 93597 57200 123019 101659 106714 99102 67387 108514 116115 74910 125858 118527 86784 120734 98889 110706 63346 134573 15150 85903 101501 24319 6466 77912 92233 75866 60836 40846 88753 55771 61792 70322 73411 88078 82879 57087 100719 CITRIC ACID 5280025 15400000 3604742 9823975 12300000 11600000 14700000 7712434 8178750 11400000 9557469 12800000 14500000 11900000 11100000 14000000 14300000 13900000 14100000 5181688 9529922 11900000 10200000 366578 5578476 12800000 10500000 6147688 6817564 7104938 4355447 10100000 6767615 13400000 12000000 8265962 3775266 7889894 CORTICOSTERONE 3986 2388 15173 5580 18629 2800 42354 16126 2410 3953 4865 1757 32808 4720 18205 31786 25013 34741 48106 15576 5061 98639 43484 45948 23927 25115 10249 40261 7629 27000 25694 33313 7655 D-GLUCOSIDE (METHYL BETA-D-GALACTOSIDE) 161552 291864 186651 235195 275974 278171 211755 170407 259841 217100 159740 284331 210885 250116 257183 360721 240422 179885 232724 116108 245378 245120 252380 37867 180750 304758 203614 157591 208100 273157 186972 352894 240224 299438 296022 199936 95346 228042 D-MANNITOL 6195 14030 5800 4573 15012 DEOXYGUANOSINE 5'-MONOPHOSPHATE (DGMP) 58821 316288 158642 395477 88141 331375 230494 186904 145981 64028 174462 184516 262751 188532 213387 171825 106038 323344 376184 181834 97209 7636 3856 637698 499267 718829 466575 768635 DL-3-AMINO-ISOBUTANOIC ACID 22826 29935 22596 25113 6741 6137 18755 14247 EDTA 93000000 1795491 88100000 80100000 76000000 83200000 67900000 93200000 94400000 79200000 96500000 74400000 72400000 97300000 92400000 72100000 73700000 96900000 66700000 72100000 77700000 64100000 75100000 49800000 72000000 78400000 16000000 78100000 72000000 13200000 72400000 50900000 77600000 48000000 68900000 75800000 49300000 67000000 ELAIDIC ACID 200943 188302 91652 151238 248010 92625 139030 250688 280793 94534 252992 93448 177451 211393 179110 144722 227254 143281 175464 434436 483344 275032 454303 332823 355992 401882 607538 272188 947707 65632 82383 21842 43113 50370 50748 40667 89164 76842 FUMARIC ACID 45158 79896 104601 78622 51767 65383 59120 66334 36484 123746 36761 81393 97055 49378 60929 56895 113167 62635 158349 36857 48464 87899 51324 35441 119895 55224 177092 202454 107832 152712 96970 27563 121300 58947 64606 155370 94183 210396 GLUCONOLACTONE 16803 37810 18439 54802 45637 28640 50680 24322 28294 54532 55405 52162 27836 39257 18013 11448 26550 17326 36320 GLUTAMINE 123655 144716 103129 111136 98186 127832 100686 148290 111858 103215 84919 79668 113372 85278 67805 105801 68113 138845 134106 106446 103378 102091 GLYCERALDEHYDE 3879778 6011519 6956741 4172909 3891898 4197794 4115874 4632452 1589 4476807 7842352 5202787 4976794 6240000 4961021 4617806 7122360 5475385 HIPPURIC ACID 84630 723699 54722 1778777 983352 1098664 92695 776570 974398 113295 78827 120045 101199 1541707 248891 108750 88644 920982 513687 31380 59178 180380 915911 89574 32619 120919 921439 26727 173250 65620 24669 667744 90267 92064 679781 312100 338834 301152 HYPOXANTHINE 1467274 1680232 219774 888974 1533933 1831375 114230 1963541 1817757 1611268 115844 1701392 1791695 1571750 1899017 1836389 1592980 1598127 1802521 INOSINE 5'-MONOPHOSPHATE (IMP) 85766 12420 118662 6942 7167 38643 104059 303923 354557 1186863 966446 297590 1875157 360314 1294205 1159595 1226189 1813878 1461318 473073 571484 304052 708968 1147279 1431575 1633815 ISOLEUCINE 140481 129446 109235 132368 122085 151864 161330 104530 126033 149790 124187 392482 142255 283444 137397 130573 147083 313610 140127 62341 373928 202773 132360 28245 99976 182473 156656 92779 104358 148781 111814 174069 111193 185949 158753 138790 274250 140059 ITACONIC ACID 836348 1160197 503090 293522 1115142 1219874 265418 179004 107570 132319 219505 282411 267331 214972 1261095 1177143 1268699 258300 268696 61356 566175 148825 125527 388523 566060 160074 419398 85717 312865 122015 319849 126496 606396 160761 404806 124704 1908178 120121 L-ASCORBIC ACID 376932 226861 344174 359791 532366 203197 704438 128829 71424 384398 813236 629856 320327 1114770 772900 441964 558811 631485 433673 96419 408825 1841923 471659 98251 344086 131316 370423 111909 550183 117397 234416 438049 497467 120386 409875 376219 613518 519533 L-HISTIDINE 61121 67990 65246 68971 54690 47176 57427 45478 47454 51632 55118 55590 43230 58399 53859 45688 60668 69533 78288 77436 80627 42496 64228 70116 64702 57826 61962 77405 55721 74568 74543 97892 80059 57207 51453 61800 LINOLEIC ACID 431596 376891 187773 296755 492534 244850 356242 446147 530856 211983 429281 244940 444966 388713 372702 339657 449003 317126 311550 611988 677021 579221 731570 310975 527648 620696 920531 427588 1169634 111860 113879 46764 58715 97859 119647 42271 107930 104086 MALATE 777370 1510034 1585530 1594106 260684 393853 522949 1266346 823538 2165095 838930 478451 1822274 1250954 1309320 1225985 1993949 1216828 693233 685514 1362307 948098 641577 389942 1474041 492923 701388 1483956 560018 425847 1287669 567551 521999 986780 700340 MALEIMIDE 25880 71962 65458 11885 37873 135817 14509 12470 58718 70027 19664 238327 35700 23241 29461 16950 21932 18122 15280 73087 20115 25250 MYRISTIC ACID 39282 49653 28555 36263 53689 26450 34650 55452 61002 33643 66068 30993 58153 57968 50930 44436 53013 45893 46774 88664 83454 48473 86003 57898 61437 67695 65883 59712 85898 5479 8485 4976 4809 10312 6354 5096 5901 6170 N-ACETYL-DL-METHIONINE 49487 106501 82864 92014 76553 88940 107269 55957 48852 131577 40628 109458 138319 67840 70761 67844 89529 76068 125176 14828 64391 80804 40526 38562 45866 69714 38264 36203 37790 21683 65940 31834 41762 41155 54052 28881 59138 N-ACETYL-L-ALANINE 70487 100992 97640 70475 92190 95396 110544 90732 76635 92941 50505 109383 125785 89695 114055 89501 106764 70879 111968 28926 86786 98151 78202 17563 76031 83420 101158 71531 55459 86184 62209 101699 66724 98777 81849 74096 60723 95972 N-ACETYL-L-CYSTEINE 160301 55641 6988 7475 82647 71946 33573 62699 49361 68986 69677 70651 97801 55938 58745 64488 11474 68360 35054 2722 31093 59122 62462 6623 47914 45174 31978 38536 59153 52506 19747 41557 N-ACETYLGLYCINE 104572 99528 18812 162383 13215 N-ACETYLLEUCINE 8371 37562 30449 21660 15008 13221 36473 31311 12648 19478 9249 20139 50038 29083 27501 10990 24874 16002 44022 7265 24408 45486 34291 2363 31871 13481 306572 34535 139745 17927 10090 12624 21533 12009 10530 21725 34072 18884 OPHTHALMIC ACID 8327 3794 10869 8219 10110 11533 11018 12017 18439 2731 15551 12259 7652 7297 8550 21500 13943 9548 16068 57625 23614 41430 11641 66547 31626 39653 58724 56266 90010 57002 27679 72941 29267 32622 82204 90291 77506 PANTOTHENIC ACID 290641 408245 287682 503848 343322 522006 629042 254600 249119 860086 408366 735261 835099 538293 489341 557135 609811 468700 700850 127537 288616 731000 276949 37677 344897 497775 518166 254992 301450 351389 150730 377887 382333 311283 301762 384494 244946 374836 PHENYLACETIC ACID 105409 202791 147221 164419 102235 185467 206269 134708 97640 231361 132956 197463 222267 169151 173648 169788 174015 224586 407985 60919 219189 268622 215090 36889 203029 205483 224117 240373 148948 221626 109533 168340 214883 146343 148500 229426 187345 279959 PIMELIC ACID 20122 25585 19936 28226 18721 31231 25849 20175 21993 34154 19905 27609 29338 14542 24219 14824 18573 20336 20780 11291 53907 42827 32109 7440 80350 33172 54228 40384 36915 35028 29385 99824 30287 25405 70159 93136 62282 PYRUVIC ACID 1105450 693586 1193948 726663 545066 560207 677464 585369 486383 802976 473879 643652 708043 549846 622217 661891 815988 583941 911295 341419 1110368 1143696 865490 205692 1183784 728843 1141608 824994 761147 933739 736363 938119 1106407 1031425 931380 941063 2723986 1218556 RETINOIC ACID 31331 8790 19384 42495 14125 25432 31859 39843 8925 30232 14391 30222 23213 21533 18247 27066 18136 18946 19049 23565 21812 2327 17327 26685 12581 51530 8119 11809 2136 6800 7734 8385 5782 RIBOFLAVIN (VITAMIN B2) 12225 34023 15732 24497 96252 25500 71729 18140 17674 22060 10505 32513 41877 57354 23846 37681 52181 29725 43956 5625 21116 42437 14521 23691 32824 15718 13944 13363 3905 13934 17761 16858 13207 14851 STEARIC ACID 126809 104159 71562 133806 95404 61218 93323 122718 127844 106679 127614 77737 128995 131554 121625 106300 145702 104485 106018 360676 306295 200669 335549 429747 254778 281042 341492 226705 390133 26023 28701 14999 18815 23120 25335 22550 36617 31844 SUCCINATE 447179 1199332 1114776 1201125 491911 454748 1352153 1156344 350581 1829822 351354 1252001 1740912 1063810 858598 749996 1188345 814915 2878362 152082 386950 850467 389964 112189 450896 311849 493984 582457 339380 326462 218728 256408 388066 379590 326971 485251 401448 639991 THYMIDINE 246638 340365 249042 309784 451687 360619 383726 261754 226863 356759 414273 429351 469898 360064 360677 596529 435308 283739 603337 130770 249553 293607 330388 26756 244169 268307 257005 205582 154806 306205 150076 321783 345311 276886 316793 277055 212777 288150 TRYPTOPHAN 2290620 2698182 1462596 2713970 2570967 3122879 2233804 1757348 2403265 2204380 1968130 2768309 2113173 2154713 2890798 2758730 2559105 2295396 2420611 1111514 2318076 2345799 2151293 178058 1195290 3254091 1928328 1189083 938282 1555804 891318 3223888 1254459 3127431 2573403 1267060 803439 1335417 TYROSINE 615743 390089 392397 465072 453493 893011 402722 307965 614644 362288 681752 549546 400620 364062 545663 603455 562418 716314 338790 322994 738617 776145 711496 174516 446184 935652 579839 455822 389322 728115 444785 1079618 567442 738402 642891 454950 457157 686819 URIC ACID 660938 1540938 2794258 1538543 760839 582844 1749893 2065716 457281 1965351 517051 2070103 2245051 1110256 1143910 1327524 1672259 864069 5506640 444855 81255 2726717 1282190 202989 1017852 727951 74106 1535029 31788 472456 392797 721423 580346 735241 519592 89159 441437 692150 URIDINE (M-H) 248690 469137 888101 341527 263592 248593 396020 524294 199773 526764 162539 458153 566496 443257 360981 366356 420556 323786 1063640 103357 222562 623606 455864 99210 552755 207151 420746 524813 336570 422939 256451 362676 229865 205952 215131 377326 421248 510748 URIDINE MONOPHOSPHATE (UMP) 4731 24199 23000 14396 18685 20954 15452 43459 29290 57184 37034 59713 82037 23411 73648 29818 104912 61019 47188 92098 74945 80246 55236 79607 44024 62537 71730 VALINE 56533 50748 41653 49633 57378 61912 39855 49393 45144 63228 53256 43092 53721 56543 49776 48986 27885 60738 12999 42784 73363 74098 42336 70135 41933 52079 93015 52520 47636 XANTHINE 103525 75718 12713 8059 75559 65091 2694 3700 82864 99618 67251 212566 250789 396897 27128 439738 31031 79356 98868 49361 407142 444599 55469 9774 32552 36199 29111 672155 243343 XANTHOSINE 4626 15728 12872 19838 9793 15451 30354 29092 13935 28976 5674 30132 25777 12870 14171 19945 29659 14451 240908 17732 250113 124498 166669 16754 308328 33962 96847 124532 90731 142735 200025 3698 132193 15360 122625 358691 153495 XANTHOSINE 5'-PHOSPHATE 191162 133366 107506 29732 174943 98489 159245 143619 156661 131543 102561 68122 261586 26042 317792 172404 204541 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 (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,1 6,19-DOCOSAHEXAENOIC ACID 328.241 22.655 445580 2-AMINO-4-METHYLPENTANOIC ACID (LEUCINE) 131.0945 1.575 6106 3',5'-CYCLIC AMP 329.0519 1.91 6076 3-HYDROXY-3-METHYL-GLUTARIC ACID 162.0525 1.59 1662 3-METHYL-2-BUTENAL 84.0568 2.533 61020 4-HYDROXYBENZALDEHYDE 122.0378 4.814 126 4-METHYL-2-OXOPENTANOATE 130.0632 4.719 70 4-PYRIDOXIC ACID 183.0532 1.861 6723 ADP-GLUCOSE 589.0829 0.836 16500 ANDROSTERONE 290.2249 19.76 5879 ARACHIDIC ACID 312.3032 23.546 10467 CIS-7,10,13,16-DOCOSATETRAENOIC ACID 332.2713 22.921 5497181 CIS-9-PALMITOLEIC ACID 254.2251 22.54 445638 CITRAMALIC ACID 148.0363 1.349 441696 CITRIC ACID 192.027 0.946 311 CORTICOSTERONE 346.2151 15.34 5753 D-GLUCOSIDE (METHYL BETA-D-GALACTOSIDE) 194.0792 0.874 94214 D-MANNITOL 182.0776 0.708 6251 DEOXYGUANOSINE 5'-MONOPHOSPHATE (DGMP) 347.0609 0.896 6994968 DL-3-AMINO-ISOBUTANOIC ACID 103.0643 1.759 64956 EDTA 292.0907 0.723 6049 ELAIDIC ACID 282.2564 22.887 637517 FUMARIC ACID 116.0115 1.115 444972 GLUCONOLACTONE 178.0461 1.455 7027 GLUTAMINE 146.0684 0.602 5961 GLYCERALDEHYDE 90.0309 0.605 79014 HIPPURIC ACID 179.0583 4.763 464 HYPOXANTHINE 136.0381 1.087 790 INOSINE 5'-MONOPHOSPHATE (IMP) 348.0481 0.858 8582 ISOLEUCINE 131.0938 1.5 6306 ITACONIC ACID 130.0269 0.959 811 L-ASCORBIC ACID 176.0321 1.359 54670067 L-HISTIDINE 155.0691 0.601 6274 LINOLEIC ACID 280.2407 22.677 5280450 MALATE 134.0211 0.786 222656 MALEIMIDE 97.0155 1.016 10935 MYRISTIC ACID 228.2093 22.409 11005 N-ACETYL-DL-METHIONINE 191.0613 4.03 448580 N-ACETYL-L-ALANINE 131.0579 1.475 88064 N-ACETYL-L-CYSTEINE 163.0315 1.854 12035 N-ACETYLGLYCINE 117.0416 0.701 1097 N-ACETYLLEUCINE 173.1049 7.334 75619 OPHTHALMIC ACID 289.127 1.182 7018721 PANTOTHENIC ACID 219.1109 3.244 6613 PHENYLACETIC ACID 136.0525 3.763 999 PIMELIC ACID 160.0733 5.655 385 PYRUVIC ACID 88.0162 0.861 1060 RETINOIC ACID 300.2067 22.471 444795 RIBOFLAVIN (VITAMIN B2) 376.1392 7.549 493570 STEARIC ACID 284.2721 23.145 5281 SUCCINATE 118.027 1.284 1110 THYMIDINE 242.0906 2.717 5789 TRYPTOPHAN 204.089 3.552 6305 TYROSINE 181.0739 1.298 6057 URIC ACID 168.0287 0.992 1175 URIDINE (M-H) 244.0695 1.33 6029 URIDINE MONOPHOSPHATE (UMP) 324.0381 0.855 6030 VALINE 117.0784 0.868 6287 XANTHINE 152.0348 1.263 1188 XANTHOSINE 284.0761 2.248 64959 XANTHOSINE 5'-PHOSPHATE 364.0456 0.983 73323 METABOLITES_END #END