#METABOLOMICS WORKBENCH araskind_20170802_132352 DATATRACK_ID:1180 STUDY_ID:ST000841 ANALYSIS_ID:AN001350 PROJECT_ID:PR000599 VERSION 1 CREATED_ON August 9, 2017, 11:32 am #PROJECT PR:PROJECT_TITLE Prelim data for NIH exercise consortium PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Plasma samples before and after exercise training in obese adults PR:INSTITUTE University of Michigan PR:DEPARTMENT Kinesiology PR:LABORATORY Horowitz Lab PR:LAST_NAME Horowitz PR:FIRST_NAME Jeff PR:ADDRESS Ann Arbor, MI PR:EMAIL jeffhoro@umich.edu PR:PHONE 734-647-3354 #STUDY ST:STUDY_TITLE Metabolomics of muscle in insulin sensitive and resistant obese indivduals. ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY "OC" samples: muscle biopsy samples collected from insulin sensitive / insulin ST:STUDY_SUMMARY resistant obese indivduals before undergoing a hyperinsulinemic-euglycemic ST:STUDY_SUMMARY clamp. Subjects were previously categorized for the rate of fatty acid release ST:STUDY_SUMMARY from adipose tissue into the bloodstream as a measure of insuline resistance. ST:STUDY_SUMMARY Low-FA, Med-FA, and High-FA stand for low, medium, and high rate of release. 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 4 ST:TOTAL_SUBJECTS 28 #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]Additional sample data SUBJECT_SAMPLE_FACTORS SU0013583 S00020427 Subject group:LOW-FA SUBJECT_SAMPLE_FACTORS SU0013584 S00020428 Subject group:LOW-FA SUBJECT_SAMPLE_FACTORS SU0013585 S00020429 Subject group:MID-FA SUBJECT_SAMPLE_FACTORS SU0013586 S00020430 Subject group:LOW-FA SUBJECT_SAMPLE_FACTORS SU0013587 S00020431 Subject group:LOW-FA SUBJECT_SAMPLE_FACTORS SU0013588 S00020432 Subject group:MID-FA SUBJECT_SAMPLE_FACTORS SU0013589 S00020433 Subject group:LOW-FA SUBJECT_SAMPLE_FACTORS SU0013590 S00020434 Subject group:LOW-FA SUBJECT_SAMPLE_FACTORS SU0013591 S00020435 Subject group:MID-FA SUBJECT_SAMPLE_FACTORS SU0013592 S00020436 Subject group:LOW-FA SUBJECT_SAMPLE_FACTORS SU0013593 S00020437 Subject group:MID-FA SUBJECT_SAMPLE_FACTORS SU0013594 S00020438 Subject group:MID-FA SUBJECT_SAMPLE_FACTORS SU0013595 S00020439 Subject group:HIGH-FA SUBJECT_SAMPLE_FACTORS SU0013596 S00020440 Subject group:HIGH-FA SUBJECT_SAMPLE_FACTORS SU0013597 S00020441 Subject group:MID-FA SUBJECT_SAMPLE_FACTORS SU0013598 S00020442 Subject group:LOW-FA SUBJECT_SAMPLE_FACTORS SU0013599 S00020443 Subject group:MID-FA SUBJECT_SAMPLE_FACTORS SU0013600 S00020444 Subject group:MID-FA SUBJECT_SAMPLE_FACTORS SU0013601 S00020445 Subject group:HIGH-FA SUBJECT_SAMPLE_FACTORS SU0013602 S00020446 Subject group:MID-FA SUBJECT_SAMPLE_FACTORS SU0013603 S00020447 Subject group:HIGH-FA SUBJECT_SAMPLE_FACTORS SU0013604 S00020448 Subject group:HIGH-FA SUBJECT_SAMPLE_FACTORS SU0013605 S00020449 Subject group:HIGH-FA SUBJECT_SAMPLE_FACTORS SU0013606 S00020450 Subject group:HIGH-FA SUBJECT_SAMPLE_FACTORS SU0013607 S00020451 Subject group:HIGH-FA SUBJECT_SAMPLE_FACTORS SU0013608 S00020452 Subject group:HIGH-FA SUBJECT_SAMPLE_FACTORS SU0013609 S00020453 Subject group:N/A SUBJECT_SAMPLE_FACTORS SU0013610 S00020454 Subject group:N/A #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:MS_RESULTS_FILE ST000841_AN001350_Results.txt UNITS:Counts #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples S00020427 S00020428 S00020429 S00020430 S00020431 S00020432 S00020433 S00020434 S00020435 S00020436 S00020437 S00020438 S00020439 S00020440 S00020441 S00020442 S00020443 S00020444 S00020445 S00020446 S00020447 S00020448 S00020449 S00020450 S00020451 S00020452 S00020453 S00020454 Factors Subject group:LOW-FA Subject group:LOW-FA Subject group:MID-FA Subject group:LOW-FA Subject group:LOW-FA Subject group:MID-FA Subject group:LOW-FA Subject group:LOW-FA Subject group:MID-FA Subject group:LOW-FA Subject group:MID-FA Subject group:MID-FA Subject group:HIGH-FA Subject group:HIGH-FA Subject group:MID-FA Subject group:LOW-FA Subject group:MID-FA Subject group:MID-FA Subject group:HIGH-FA Subject group:MID-FA Subject group:HIGH-FA Subject group:HIGH-FA Subject group:HIGH-FA Subject group:HIGH-FA Subject group:HIGH-FA Subject group:HIGH-FA Subject group:N/A Subject group:N/A ISO-BUTYRYLCARNITINE (*) (M+H)+ 1925412 4270726 1950971 298369 2787284 471215 1611907 1944741 1744137 359755 708284 1312672 2715136 5632404 2290277 1397015 11458399 2303810 2291453 474861 797489 2053452 730736 678661 1265411 5621034 1811597 4124863 DESMOSTEROL (M+H)+[-H2O] 3782 7742 2853 5118 4873 4772 7468 4596 7543 32714 7450 7696 15806 7885 5572 11951 3612 2692 1998 2447 13831 VALINE (M+H)+ 2597623 2935188 2377693 716055 2720351 1902365 1861141 2003276 1656159 1519792 2139516 3539230 2946133 3103367 2916685 2635248 3764019 1528237 3159995 3680174 3610121 3554902 2813687 2652982 4225495 3079473 3181934 4239915 LEUCINE (M+H)+ 21883876 26636874 18418800 5744017 22749828 14521191 17148024 15375347 13478555 10241820 17955900 28604648 26351892 28401684 28239860 21797012 36289700 13816421 28589636 29257266 27354532 27890740 25518980 23746948 32979194 8296484 27769404 32496544 INOSINE 5'-PHOSPHATE (M+H)+ 5701102 5597433 5927570 4286499 5110467 7446653 5263031 3269400 5526720 5338352 5599612 4963434 5472366 7600109 7391514 5798775 5799495 5943963 64788 81947 41246 3220592 377065 566445 76181 ISOVALERYLCARNITINE (*) (M+H)+ 254012 172074 191507 47852 216111 235541 120111 78095 101930 253463 383471 3334360 4326396 102069 185591 89856 243445 66467 285829 1145428 85557 3985908 568217 55834 121651 119734 233664 2277299 CARNOSINE (M+Na)+ 49261 48412 30259 76572 77687 47920 82145 80595 56019 115847 57441 89406 77708 122089 57759 67365 86274 60840 73515 97559 56490 108905 84741 131683 139250 99445 79554 65861 OCTENOYLCARNITINE (*) M+ 309623 347821 326548 150093 495834 263736 361478 221761 203556 100194 330552 571506 396111 470892 307348 178402 1263420 561885 471940 447003 287984 897908 316753 209342 421755 448967 683018 1125937 INOSINE 5'-PHOSPHATE (M+Na)+ 108457 110250 107585 62676 114497 152775 165140 61832 108440 101078 124862 109650 147154 172489 164524 134293 141704 137477 5779 88349 21709 3587 CHOLESTEROL (M+H)+[-H2O] 483513 332592 274246 428733 327594 537884 632518 301565 492541 450945 346332 355898 526980 255520 306217 304499 217345 367914 263666 365707 476764 273225 379678 421672 465816 613673 181635 354357 16:0 LYSO PC (M+H)+ 638492 463835 247349 40055 478721 213176 392160 223722 472757 113972 458074 631905 377573 340384 890451 867596 1268449 352759 1028752 1234428 708015 911063 469525 256854 553493 493963 1758003 1200570 AZELAIC ACID (M+Na)+ 131558 92483 145494 109131 91707 390173 113506 97153 101753 81028 152823 109261 255359 130761 149989 202785 198565 80050 288193 133795 102394 113351 191901 172019 127343 118799 96846 128952 ZEATIN [ISTD] (M+H)+ 2595866 2320442 2502244 2654876 2432074 2768758 2552207 2614100 2512950 2476932 2608461 2554422 2569903 2610584 2524624 2571879 2352654 2653286 2468118 2367629 2261835 2463077 2444600 2536484 2279746 2461397 2299040 2451129 THEOBROMINE (M+H)+ 419903 515163 186932 236931 246774 45007 38635 51798 377497 230940 35134 100559 2524836 648665 374520 114976 217525 429500 852610 73978 87234 1080478 306257 530946 EICOSANOYLCARNITINE (*) (M+H)+ 92954 84336 66180 19126 146550 77418 215356 85147 72084 156110 25159 42711 246617 61529 87840 88417 144806 67093 24810 28041 62719 48882 36440 9084 93730 57525 KYNURENINE (M+H)+ 265436 258296 33047 214832 77615 178827 138272 100970 90187 201579 145447 248755 286773 153714 395601 156891 251290 233901 197250 135695 189680 81991 297453 281102 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+Na)+ 53645 170889 499152 1063826 60802 147364 74081 971567 117381 702662 1787215 111499 57460 2012598 299627 426058 60448 898699 1380369 35380 30366 1590283 501674 151385 92687 155772 FLUCYTOSINE (M+H)+ 520158 552395 611527 403348 516873 304260 539515 647812 469031 252797 383016 151046 693357 297461 437222 447140 451845 428579 334967 377435 377804 391578 PANTOTHENIC ACID (M+H)+ 1459013 2071165 1889502 279473 1475974 344245 1766198 1220332 2738408 741993 2616267 2010221 1174933 2853044 2431281 1655565 4151277 1120994 2376701 1878837 1481816 3092228 1626289 2458678 3610076 1115279 4884682 2158374 NAPROXEN (M+H)+ 77573 2704 187993 DODECENOYLCARNITINE (*) II M+ 116626 250886 155529 94335 206174 102793 264490 130567 35841 87845 84693 54913 344296 84123 101780 410003 91742 132478 172199 18851 103063 12398 66885 26889 47676 347724 152960 CORTISOL (M+Na)+ 13131 8650 4587 5948 30535 11431 16893 3446 10142 7081 10167 23716 8713 22845 15858 15553 5850 16730 5162 13118 12089 NICOTINAMIDE (M+H)+ 15419790 16801748 12438040 3409896 17890342 10722918 13880393 12387533 8976185 5840180 9774386 21228928 15539725 19625622 21732708 19989392 27087922 10222708 15770273 19503262 10156662 13491713 15467696 10409429 17548344 7860190 14627372 14557518 TYROSINE (M+H)+ 2616983 2493618 1377243 526539 2483754 1299838 2257339 1202942 1436347 1118189 2439077 2548647 2115793 2634864 3028395 1992362 2660364 1478202 2201425 4215405 1782606 2831460 2285843 2401682 2795923 2482475 2571728 4130539 OLEAMIDE (M+H)+ 67472 83167 125827 79450 50470 205990 83286 65347 58646 79940 93289 50664 51408 197277 80106 79619 42349 78760 95255 49791 41766 89854 67913 158664 37322 45311 60712 42189 ADIPIC ACID (M+Na)+ 67660 23465 23934 17986 48078 46126 28229 29295 21944 35853 40624 45067 3788 43453 33028 DIPALMITOYL-GLYCEROL (M+Na)+ 313009 368130 580153 425232 329608 368719 574275 586858 244174 237653 486525 460776 470704 1194450 206316 529271 368621 466089 247138 266872 350108 291249 621319 213927 241427 561985 291825 181261 TETRADECENOYLCARNITINE (*) M+ 1079137 1834702 1866069 260389 1699455 485589 1443992 2374287 769676 304421 868038 328998 542720 1482081 1092551 728493 4040318 774174 392564 610124 457804 455869 297712 264556 643254 151583 2198322 981222 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 669640 567664 567130 840603 430855 1496126 662604 800323 332862 176655 374234 143611 1538824 624041 346150 351978 317275 324914 299192 448231 563816 564321 1547213 439474 1343996 605304 688262 PROLINE (M+H)+ 1311546 2084261 1356562 1380782 1992840 2708513 1516324 1002147 960595 1091476 1505870 2606419 1905897 1911919 1569612 1841252 538518 1327168 1082541 533130 2488369 811595 1837501 2490137 2275260 1302720 731694 2165055 DIPALMITOYL-GLYCEROL (M+H)+[-H2O] 78492 46396 43346 16381 39159 41585 97101 55263 30570 70844 52470 51382 48741 157332 94905 100906 110891 77435 38558 58101 61556 58422 63810 57265 63367 65827 69885 56091 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 22216 67502 17126 17425 21998 49831 13558 9419 12742 7123 17398 23724 20413 154733 29104 39078 25315 16959 26316 16828 56663 44794 OLEOYL-GLYCEROL (M+H)+ 5859 17830 2897 7886 20590 16198 13791 15023 10990 17126 21572 9245 51881 17534 29805 21789 14950 43258 6055 5714 17279 29521 16572 13837 14252 18283 4912 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 29354932 23041016 24372316 28297004 23147692 25114066 24941624 25310432 25735492 25754452 27201400 26255592 24448700 24555724 24829808 22604762 23056826 24171468 24187904 20920078 18870944 23650826 22443388 23964890 20065426 21494440 21848672 21576168 N-CYCLOHEXYLFORMAMIDE (M+H)+ 218952 172063 82869 250307 12046 169730 229684 187053 161068 90825 408784 190597 160134 105865 133715 266927 109107 99795 497455 304241 67011 208656 82288 170678 85413 221628 29426 GLYCEROL MYRISTATE (M+Na)+ 28473 29790 53362 58007 14490 80166 207673 48112 47969 43932 35965 41050 57265 16632 35136 14356 57325 23672 15275 24117 14740 38634 47561 19452 34616 13459 12992 PROPIONYLCARNITINE (*) (M+H)+ 2273021 2275812 863612 254074 1643165 749429 2228697 634669 1170581 686947 1342136 2672087 1649299 1855429 2758072 1400215 1342430 862016 2601275 1643929 820667 2100031 1951362 895425 835496 1458202 2815590 1466879 INOSINE (M+Na)+ 176948 296218 216045 483841 214089 392458 350919 223783 204104 427709 276409 105064 639303 559500 167219 329164 26778 243543 105051 86421 39598 18048 22160 52009 111333 235954 23685 58218 LYSINE (M+H)+ 95939 97913 61701 49755 64086 42054 72549 53522 79267 84853 73953 54778 60894 62574 158924 83593 108550 74657 135454 116866 50221 109192 60138 73006 51655 66829 135698 105558 SUBERIC ACID (M+Na)+ 35339 35099 28487 20784 21320 27814 26942 23499 14413 50947 30512 84411 44983 58966 56324 79042 29988 91041 30308 26253 31446 66087 42434 28352 39797 22775 34272 N-ACETYL-DL-SERINE (M+H)+[-H2O] 675370 612925 426278 322881 538091 379291 286285 469793 286239 41535 560477 815872 787142 760086 506469 978731 284372 624542 1587790 384704 1606745 365553 222524 1005352 992148 1123413 METHIONINE (M+H)+ 1623725 2066983 584726 1836445 1049112 1519350 1537743 1189658 920537 1567224 1975522 1366731 2282011 1401396 1607823 1802534 1050269 1881593 2487916 1694180 1957895 1914524 2403870 2456542 2521733 2664700 OLEOYL-GLYCEROL (M+Na)+ 44545 333020 285566 394393 99827 327239 140346 336460 31291 280088 345532 159666 87148 1576929 347748 625510 159376 330086 844767 58857 32509 361811 598614 189198 80557 109571 159176 43381 NAD (M+H)+ 211408 161317 168571 22201 154505 64640 105162 113405 210502 102683 211636 47077 82575 108801 44829 147633 106311 216081 142408 240807 275612 89010 189834 165707 192910 468912 299390 HEXANOYLCARNITINE (*) M+ 1751730 8707490 1754328 539482 2114852 530830 985695 2193549 2516666 267882 981395 1202510 989227 2746537 1854930 748087 13271910 1486327 1995206 1296153 438012 879689 362089 1083945 482323 4051818 1540984 6405909 3-HYDROXYLAUROYLCARNITINE (*) (M+H)+ 115791 217607 215610 124798 160945 11425 110479 79015 118628 28246 146893 21213 127125 4192192 150503 46579 323739 148976 32279 42363 25792 42495 16225 47405 47305 96087 73676 69758 ACETYLCARNITINE (M+H)+ 31717232 33619292 43063032 7371462 27816360 10526508 28765618 20430180 30179884 7568633 23599088 14494248 42057628 15516213 45346292 30743594 63878520 39319976 36762176 22076894 26712024 25764724 16106693 12725607 16922886 33173688 22971266 23259282 HYPOXANTHINE (M+H)+ 2519095 6195815 1557661 1376638 2785950 4011225 3830672 1525273 2282556 3078387 2411698 7522917 7194281 8676402 5040473 9597810 11858617 3485579 380391 547057 303789 312282 3495115 718548 752168 923353 211971 895501 16:0 LYSO PC (M+Na)+ 239745 293190 245565 240785 199268 102245 228934 196158 199805 109220 335276 296195 191458 266744 318006 492626 291478 334550 387120 332523 271363 351809 245391 223148 211398 222641 407829 300186 PHENYLALANINE (M+H)+ 345425 540574 276307 220949 332577 360016 662507 287355 398696 330789 318022 376884 431930 418762 599156 344789 183225 322013 367447 442628 356626 403032 371995 378945 483331 301847 414376 585621 CARNITINE (M+H)+ 1944481 3590512 1905081 1301663 2106037 2177685 1824818 1894516 1154254 1653181 236925 1912762 1581505 4308523 2931923 1243003 2962959 1569467 2505205 1124143 3844450 4238778 14525441 16637796 10304796 25641166 1786823 L-HISTIDINE (M+H)+ 25328 16900 27419 46402 14636 40144 30447 19451 29721 46092 20314 29746 18027 26710 17646 30611 13459 26748 31169 21501 23124 51108 13321 33301 37721 24446 28844 33514 L-HISTIDINE (M+Na)+ 3565 6199 4324 7135 6186 7318 8933 5493 6829 5962 8836 5956 11220 7129 5405 6811 4987 7669 6426 5182 5862 6544 6191 8700 7776 10875 7311 3-METHYLHISTAMINE (M+H)+ 7624 13874 4372 19392 5492 7266 5770 3532 12539 3414 15120 12362 13739 11330 9862 1951 11475 6992 7786 18524 10283 6600 OLEAMIDE (M+Na)+ 315851 277174 CREATINE (M+H)+ 51548840 43174300 41576648 30423492 45881900 39560228 42578828 45041448 44102752 40133024 45158384 46648928 37577052 43147520 51932352 47094504 18327220 40648644 14675757 38190940 12034478 46302352 43885616 42787640 24309836 17012512 38458212 HISTAMINE (M+Na)+ 4327 5421 5884 4983 2764 2510 2707 4949 1624 12571 2228 5363 4312 16725 7711 5981 12108 5061 5934 3565 9719 8113 4901 6431 3-DEHYDROXYCARNITINE (M+H)+ 832197 887762 735650 649246 902348 879462 978749 695287 702304 859939 583384 987966 718153 826068 824129 1019552 560270 706559 293150 1258252 1252808 1036736 980312 1285882 757956 1131740 941174 HISTAMINE (M+H)+ 246793 315037 135387 52387 377266 101435 124478 182401 228301 127073 120890 443884 220188 226434 209241 132512 347179 260774 552959 295899 341344 301044 421352 354981 267433 236590 226310 343780 N-ALPHA-ACETYL-L-LYSINE (M+H)+ 8430 10479 7009 7061 7685 7096 11686 8854 7553 7396 6395 7516 11697 26210 8973 13831 9983 8925 4139 11882 18:0 LYSO-PE (M+Na)+ 57457 122444 128417 16886 76868 89763 182389 58782 65651 150104 69729 86799 357814 203351 207976 109558 145203 212625 60883 42107 187507 103985 79457 64175 64432 106695 75721 NORADRENALINE (M+H)+[-H2O] 6414 7326 5963 5092 6284 1527 8768 5196 2221 2443 3632 4557 15355 9971 8533 3939 6680 13670 6850 TRIMETHYLAMINE (M+H)+ 27351 35160 42263 17627 27403 2261 34409 27001 25374 18917 29398 15919 36912 28831 40686 20073 24351 45546 6107 38120 26780 12139 20953 24041 9908 33909 GUANOSINE (M+H)+ 14938 1887 12912 5938 5345 5851 20611 30579 64466 19335 123827 52224 6188 13547 10127 1213 5986 4709 14522 12730 10743 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+H)+ 6608 5856 4305 11927 11738 6717 8554 10392 11840 15025 5823 4849 7809 8766 6450 4252 11575 9334 8077 9377 5769 14771 6207 14217 6152 5159 9951 8377 5'-METHYLTHIOADENOSINE (M+H)+ 200909 259335 131705 53675 161312 78655 126470 99844 117480 91070 165602 168615 154243 142730 178322 165105 285803 122761 467951 397258 283949 284160 124231 95666 248178 299190 479438 635597 OPHTHALMIC ACID (M+H)+ 158310 183578 231058 70055 151107 131753 120045 129882 196213 107910 92493 242171 163433 147010 168774 177797 232472 136391 273472 107922 157291 424211 109449 122874 189951 152418 381124 311567 GLUTATHIONE OXIDIZED (M+H2)+2 3230329 1528949 3156993 669713 2998319 2233371 3069239 1758119 4483571 1375405 2509240 1814939 2444511 1588260 1455616 1266047 2518972 1558487 3791072 6398140 6740895 3745472 1594510 2816641 3477753 6770917 6459726 9429889 5-AMINOPENTANOIC ACID (M+H)+ 1153602 1632759 170681 712470 1516443 1334598 938148 1195933 1123745 1063084 1225325 1788304 1610542 1609414 1359587 1453833 435761 958987 298479 196766 1958249 1422166 1761039 2283470 1768526 269497 2146173 18:0 LYSO-PE (M+H)+ 281752 391923 342628 367177 433039 403781 520574 211419 170891 494992 320202 414294 1063529 698568 661195 761238 403028 637156 368166 247860 821899 356925 201457 383126 281397 562345 502642 CARNOSINE (M+H)+ 113821 120048 83689 195636 179925 156096 235449 321638 106071 431493 110577 120249 168727 208193 118833 111663 118645 134123 192332 140436 129380 522972 155335 415561 365034 154450 262657 249161 CITRULLINE (M+Na)+ 4553 3117 2524 4662 2151 3214 6240 1138 1463 3749 3535 1365 2498 3233 6434 3749 5094 2832 4318 GUANINE (M+H)+ 15027 24312 40388 14386 69107 3181 4694 9997 6641 17579 70734 12994 112686 2572 63164 3737 52145 20530 18939 40020 59392 6925 12207 56318 12160 6825 PHOSPHOCREATINE (M+H)+ 557861 476385 326240 116579 502722 549728 311293 86788 1011677 738757 286564 105097 486352 248999 98572 376579 2087846 812363 652399 5679761 220731 850438 1512251 3324063 4549859 3629903 EICOSADIENOYLCARNITINE (*) (M+H)+ 54637 67162 72603 88387 42708 47930 206638 36568 27438 63949 24494 13173 58393 25438 88172 13594 21814 23637 33941 16913 33786 5753 22228 5ALPHA-ANDROSTANE-3ALPHA,17BETA-DIOL (M+Na)+ 25041 15812 19553 20764 15829 18505 17311 18785 21517 19556 20489 17974 18523 18555 18089 17298 19530 22707 20096 17342 17273 18306 21426 15347 17672 17249 16056 3',5'-CYCLIC AMP (M+H)+ 64134 42769 50912 16541 68442 10859 21286 34817 17449 14684 40727 127065 25611 16416 61235 19387 103389 43869 52588 54040 48523 64216 35778 20322 49948 12870 85224 66181 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 ISO-BUTYRYLCARNITINE (*) (M+H)+ 231.1475 2.912 Time, min 168379 DESMOSTEROL (M+H)+[-H2O] 384.339 24.234 Time, min 439577 VALINE (M+H)+ 117.0789 0.91 Time, min 6287 LEUCINE (M+H)+ 131.0948 1.52 Time, min 6106 INOSINE 5'-PHOSPHATE (M+H)+ 348.047 0.992 Time, min 8582 ISOVALERYLCARNITINE (*) (M+H)+ 245.1629 4.583 Time, min 169235 CARNOSINE (M+Na)+ 226.1035 0.632 Time, min 439224 OCTENOYLCARNITINE (*) M+ 286.2027 9.587 Time, min 71464472 INOSINE 5'-PHOSPHATE (M+Na)+ 348.0468 0.986 Time, min 8582 CHOLESTEROL (M+H)+[-H2O] 386.3551 24.542 Time, min 5997 16:0 LYSO PC (M+H)+ 495.3327 22.252 Time, min 460602 AZELAIC ACID (M+Na)+ 188.1067 10.654 Time, min 2266 ZEATIN [ISTD] (M+H)+ 219.113 3.881 Time, min 449093 THEOBROMINE (M+H)+ 180.0656 3.481 Time, min 5429 EICOSANOYLCARNITINE (*) (M+H)+ 455.3973 22.067 Time, min 53477833 KYNURENINE (M+H)+ 208.0808 2.204 Time, min 161166 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+Na)+ 390.278 23.106 Time, min 8343 FLUCYTOSINE (M+H)+ 129.0349 0.652 Time, min 3366 PANTOTHENIC ACID (M+H)+ 219.1114 3.202 Time, min 6613 NAPROXEN (M+H)+ 230.0945 15.701 Time, min 156391 DODECENOYLCARNITINE (*) II M+ 342.2637 16.723 Time, min 53481671 CORTISOL (M+Na)+ 362.2047 13.739 Time, min 5754 NICOTINAMIDE (M+H)+ 122.0479 1.103 Time, min 936 TYROSINE (M+H)+ 181.0738 1.348 Time, min 6057 OLEAMIDE (M+H)+ 281.2709 22.622 Time, min 5283387 ADIPIC ACID (M+Na)+ 146.0585 3.483 Time, min 196 DIPALMITOYL-GLYCEROL (M+Na)+ 568.5075 26.06 Time, min 644078 TETRADECENOYLCARNITINE (*) M+ 370.2964 18.839 Time, min 22833575 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 257.1025 0.681 Time, min 439285 PROLINE (M+H)+ 115.0629 0.711 Time, min 145742 DIPALMITOYL-GLYCEROL (M+H)+[-H2O] 568.5064 26.061 Time, min 644078 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 384.1237 1.551 Time, min 439155 OLEOYL-GLYCEROL (M+H)+ 356.2903 22.675 Time, min 5319879 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0847 3.606 Time, min 16217285 N-CYCLOHEXYLFORMAMIDE (M+H)+ 127.1006 7.811 Time, min 13017 GLYCEROL MYRISTATE (M+Na)+ 302.2448 22.145 Time, min 79050 PROPIONYLCARNITINE (*) (M+H)+ 217.1316 1.673 Time, min 107738 INOSINE (M+Na)+ 268.0813 1.734 Time, min 6021 LYSINE (M+H)+ 146.1055 0.562 Time, min 5962 SUBERIC ACID (M+Na)+ 174.0915 8.162 Time, min 10457 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.0534 0.827 Time, min 65249 METHIONINE (M+H)+ 149.0506 1.012 Time, min 6137 OLEOYL-GLYCEROL (M+Na)+ 356.2933 22.713 Time, min 5319879 NAD (M+H)+ 663.1081 1.03 Time, min 5893 HEXANOYLCARNITINE (*) M+ 260.1885 7.06 Time, min 3246939 3-HYDROXYLAUROYLCARNITINE (*) (M+H)+ 359.2677 15.999 Time, min 71464535 ACETYLCARNITINE (M+H)+ 203.1151 0.978 Time, min 18230 HYPOXANTHINE (M+H)+ 136.0385 1.021 Time, min 790 16:0 LYSO PC (M+Na)+ 495.3334 22.266 Time, min 460602 PHENYLALANINE (M+H)+ 165.079 2.528 Time, min 6140 CARNITINE (M+H)+ 161.104 0.681 Time, min 10917 L-HISTIDINE (M+H)+ 155.068 0.625 Time, min 6274 L-HISTIDINE (M+Na)+ 155.0685 0.627 Time, min 6274 3-METHYLHISTAMINE (M+H)+ 125.0941 0.564 Time, min 69520 OLEAMIDE (M+Na)+ 281.2724 22.623 Time, min 5283387 CREATINE (M+H)+ 131.0688 0.696 Time, min 586 HISTAMINE (M+Na)+ 111.0796 0.573 Time, min 774 3-DEHYDROXYCARNITINE (M+H)+ 145.1089 0.7 Time, min 725 HISTAMINE (M+H)+ 111.0799 0.555 Time, min 774 N-ALPHA-ACETYL-L-LYSINE (M+H)+ 188.1179 0.721 Time, min 92907 18:0 LYSO-PE (M+Na)+ 481.3249 22.69 Time, min 9547068 NORADRENALINE (M+H)+[-H2O] 169.0728 0.669 Time, min 951 TRIMETHYLAMINE (M+H)+ 59.0732 0.717 Time, min 1146 GUANOSINE (M+H)+ 283.0927 1.833 Time, min 6802 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+H)+ 240.119 0.632 Time, min 112072 5'-METHYLTHIOADENOSINE (M+H)+ 297.0902 4.463 Time, min 439176 OPHTHALMIC ACID (M+H)+ 289.1262 1.208 Time, min 7018721 GLUTATHIONE OXIDIZED (M+H2)+2 612.1534 1.356 Time, min 65359 5-AMINOPENTANOIC ACID (M+H)+ 117.0783 0.736 Time, min 138 18:0 LYSO-PE (M+H)+ 481.3214 22.689 Time, min 9547068 CARNOSINE (M+H)+ 226.1044 0.634 Time, min 439224 CITRULLINE (M+Na)+ 175.0962 0.63 Time, min 9750 GUANINE (M+H)+ 151.0489 0.916 Time, min 764 PHOSPHOCREATINE (M+H)+ 211.0352 0.881 Time, min 9548602 EICOSADIENOYLCARNITINE (*) (M+H)+ 451.3592 21.461 Time, min 71464509 5ALPHA-ANDROSTANE-3ALPHA,17BETA-DIOL (M+Na)+ 292.2412 19.418 Time, min 15818 3',5'-CYCLIC AMP (M+H)+ 329.0537 1.921 Time, min 6076 METABOLITES_END #END