#METABOLOMICS WORKBENCH araskind_20170802_132352 DATATRACK_ID:1180 STUDY_ID:ST000841 ANALYSIS_ID:AN001349 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 NEGATIVE MS:MS_RESULTS_FILE ST000841_AN001349_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 ARACHIDONIC ACID (M-H)- 248151 291971 201498 85736 221347 166670 436364 151294 125399 176433 192931 317233 203854 715418 294690 353695 645744 323238 982007 505362 383798 383167 399351 180259 312088 292949 531670 459720 SUBERIC ACID (M-H)- 11117 10551 11047 8043 6547 8690 7316 7596 8651 7001 15949 9460 27168 14395 18037 16653 23540 9944 27991 9512 9271 8445 22724 12141 10138 10986 8745 10032 PHYTANIC ACID (M-H)- 2441 2538 2818 2615 2255 4063 1947 1951 2128 2055 2743 3021 3756 2797 3595 2251 3695 3692 2433 3231 2979 1967 1505 2565 3432 1981 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 49345 77394 46202 45585 310931 32365 42930 18992 35115 41070 54594 58207 33398 80357 39296 141234 15438 52634 57680 100566 95459 34856 24253 56677 38314 106464 91188 THEOPHYLLINE (M-H)- 31399 15751 36528 13191 18115 5682 17349 22264 21378 55992 33360 29342 268503 36880 17779 390379 PANTOTHENIC ACID (M+Cl)- 67251 94934 68994 44535 4748 48272 25234 87984 17345 89592 68773 29183 97234 130778 59691 267074 25719 72999 58487 41125 254488 49206 93308 234218 21437 288495 111829 CIS-11-EICOSENOIC ACID (M-H)- 15352 17890 16963 4445 14948 29070 56830 6632 8602 11039 12343 12726 12563 66468 24865 20908 31422 13992 18842 13024 11431 15288 27085 8506 13438 12187 19770 10479 18:0 LYSO-PE (M-H)- 172117 180779 182872 28935 165082 114965 251008 188745 131732 103842 160993 183903 217399 290784 164607 224775 350637 151447 252401 307149 238571 215137 179714 141707 289769 232873 332078 467953 PHENYLALANINE (M-H)- 34397 52345 21150 40876 16739 27870 18762 19759 20379 29876 45738 30693 44187 40569 85299 20209 41243 94121 38342 57610 37498 34075 81383 29470 82156 96254 ERUCIC ACID (M-H)- 10848 9864 10562 5325 9485 10063 16657 12351 7276 10571 7121 10211 8154 18340 8279 9627 12334 7851 10284 7062 6902 8029 9269 5259 6472 6099 8790 6598 CITRAMALIC ACID (M-H)- 55392 43728 26977 37486 17307 41631 15630 62403 27081 99784 74478 80253 22653 22856 15364 104839 33336 24559 67749 MYRISTIC ACID (M-H)- 36677 25034 38622 27206 26228 37379 187707 30167 27025 41111 18451 19293 22012 65868 21732 39426 23578 24797 43077 30469 25261 38500 27946 37433 14431 30764 16814 26065 TYROSINE (M-H)- 5104 5612 6683 2928 5826 2690 3193 2764 6291 6402 5684 8687 4579 4033 6033 3595 10375 22393 14042 7232 6528 9037 11670 11488 17881 BENZOIC ACID (M-H)- 40249 54011 29154 10805 35900 32787 32452 39891 29000 29465 41201 46681 39792 36968 34945 50822 50556 24053 41684 58576 36765 47455 40780 36185 63040 41968 53012 80378 ADIPIC ACID (M-H)- 11128 10902 22070 14044 10340 21605 21069 20998 20863 17242 15605 23587 34695 27311 7443 18803 25981 23799 6838 6177 19597 8996 23425 16501 8436 16716 4427 7058 STEARIC ACID (M-H)- 831650 597394 662622 514157 608163 640051 632721 424754 752348 607234 569199 750129 510113 793015 609414 564260 614681 546813 725076 538504 489930 448964 630052 380698 734821 481995 451190 458150 HEPTADECANOIC ACID (M-H)- 39369 30904 29068 19520 26584 41458 136371 22898 26571 34475 16071 35141 29425 40838 31650 35648 42177 28593 61940 60679 35493 32651 34685 28093 32014 38983 45166 49183 INOSINE 5'-PHOSPHATE (M-H)- 33947 22905 26948 368879 349004 557565 403758 287656 414547 516017 412169 260852 361733 593889 35529 492426 32839 423630 5241 5991 244179 47280 51461 CORTISONE (M+Cl)- 11407 17301 5456 16322 7901 14417 11325 6324 3363 6415 7983 11663 8394 15858 11086 20662 9126 12643 15412 8468 12294 9360 8537 7268 6436 19032 25190 LIGNOCERIC ACID (M-H)- 2621 2328 3541 5165 5822 1644 2917 9224 4173 1153 2100 3982 2015 1702 4529 1192 1717 1426 2730 1293 2874 1323 TRICOSANOIC ACID (M-H)- 5501 1693 2036 2812 1507 2960 4528 2635 3143 4348 3602 1794 3639 5090 2461 2241 1604 3413 2325 1324 1837 2208 2366 2988 1802 2897 1455 NERVONIC ACID (M-H)- 6341 9337 8502 4343 10174 8614 19741 10674 4155 6052 7561 5049 5131 30818 8909 8756 10769 11482 4046 3425 2395 4859 5727 2861 3409 2615 5365 2965 4-HYDROXYBENZOIC ACID (M-H)- 5757 253303 138394 96233 85597 171855 146207 75670 66855 87850 143126 70966 129626 372598 212043 153860 209763 169307 336404 121138 110097 59165 114665 230029 95145 71873 128041 248453 5-OXOPROLINE (M-H)- 729695 634596 375690 134460 456889 255847 461652 272225 347183 188898 382737 407518 661330 461263 647904 493735 680417 256461 1584762 1671686 723053 824657 575473 1315722 1120834 315670 1320841 2505254 CITRIC ACID (M-H)- 41997 23355 20151 100973 89588 95876 119743 142471 154555 97918 106085 26635 109840 277431 40439 190688 49174 101297 125628 114017 79314 125443 105970 92558 118911 210130 190596 SUCCINIC ACID (M-H)- 722655 935541 1306119 252627 1684440 697713 1566071 2553811 2161904 789930 1964539 256680 1120347 895571 1952440 1331534 2370509 1689929 770479 381012 445340 363757 592737 895288 435989 488114 287717 803754 URIDINE (M-H)- 25804 37195 33692 4800 21172 46302 11348 21813 15449 38629 67412 147508 47727 56880 29331 16549 43577 32641 39732 33787 38190 10328 41230 22210 ARACHIDIC ACID (M-H)- 13808 10748 12280 16348 9325 11316 17577 11080 10786 13445 12121 12588 10268 22222 14116 10613 10527 12848 14892 8538 7302 6393 9690 7043 9774 7430 5954 7147 TRANS-ACONITIC ACID (M-H)- 111101 51948 56923 33493 91237 32637 49163 82246 119313 24289 89599 32099 108933 233859 112389 191047 109804 43532 103232 95774 56170 115007 65864 81006 91724 22883 161341 149861 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 874562 529761 601461 678567 492100 609160 545755 658343 619999 764089 700724 706333 605919 620343 542689 515286 518941 543255 515254 411279 348287 385326 536994 518366 418613 397762 436555 401063 DOCOSAHEXAENOIC ACID (M-H)- 18949 33283 35998 20737 25954 17068 37027 29934 11792 19025 16428 23607 23663 69998 39632 59659 36987 63137 48178 33751 37227 19869 16728 26466 72627 34617 16:0 LYSO PC (M+HCOO)- 35340 50914 52533 34925 20359 41067 25243 32100 18058 47895 52898 34891 36707 64007 67586 76809 43653 64396 79271 44414 70307 63192 28098 44564 40239 95413 71552 INOSINE (M+Cl)- 258824 427315 338831 13723 241801 91809 247390 74829 75239 150977 196816 1325264 802324 640600 531935 41486 246588 36607 22571 585672 27344 91681 15592 46450 INOSINE (M-H)- 358945 782709 544123 33449 349485 205582 364592 142881 173763 120813 317448 1812354 888118 943847 516779 3835335 1486472 310895 98253 54939 19741 12948 1376912 43646 139012 97436 35271 48281 GLYCERIC ACID (M-H)- 14661 17674 38164 50558 46708 20431 30605 29760 40313 24623 19986 27834 25639 75639 130931 72405 45854 29142 21198 78173 31814 85047 37096 TRANS-VACCENIC ACID (M-H)- 487766 747154 459104 215663 451417 815166 1882616 230117 291304 404728 371589 520136 473691 3650494 1148499 1100574 1212642 525852 991649 898147 576500 528981 756273 392931 468720 590025 941822 703146 ALPHA-LINOLENIC ACID (M+HCOO)- 42505 25618 35033 111881 24842 68876 70818 36677 43257 50382 32096 44710 27474 63354 25407 39065 15619 55020 59210 29833 32598 20805 28882 34143 29186 37220 18678 17354 AZELAIC ACID (M-H)- 34591 25850 35862 31107 23625 27055 23138 21278 24553 23660 42068 24871 65577 37391 44410 50023 45977 21857 77137 30100 25589 28136 51795 52232 37297 28427 24019 31251 4-NITROPHENOL (M-H)- 123135 113888 101752 71572 96487 103898 93690 104662 113786 117654 145355 109372 119780 112520 107423 108558 109365 96655 85359 92941 87211 87761 101891 102338 106958 102668 93610 134615 LAURIC ACID (M-H)- 16635 20452 11857 9846 14080 13967 23533 14493 13256 12094 16820 16447 16766 15168 21897 15309 19553 13829 14815 14755 15710 11698 12438 13640 13374 13082 13906 12635 N-ACETYL-L-ALANINE (M-H)- 66959 64790 58152 77268 26816 45678 32388 35419 18610 38811 44449 44581 47332 67978 33366 85441 35909 89517 124415 75034 98434 56690 52961 100516 42965 131028 110237 PALMITIC ACID (M-H)- 538291 383984 403722 365484 371550 497315 848626 255265 542989 398678 384621 442088 303377 668379 397639 363226 329449 371923 500875 375844 326303 311597 407882 336445 506442 372048 294786 359232 RETINOIC ACID (M-H)- 2606 2196 3551 1815 4145 2846 2652 3428 2379 2143 7424 3426 11044 5044 5147 4986 5671 4220 5656 5547 4756 4150 4402 2596 15451 8653 8259 8053 MANDELIC ACID #2 (M-H)- 68495 4270532 4395466 4586554 3001816 8192738 2188069 2442412 1246130 2313918 4260911 3637450 5799650 4864925 3344826 5202471 3613798 2967544 11100313 3853389 3429970 2396186 5878886 8051595 3787161 633926 3131098 5920280 ZEATIN [ISTD] (M+Cl)- 343777 316676 317161 77970 287524 281158 277049 266119 271558 290930 300027 293568 303063 301369 346065 338082 381421 286461 143513 284813 253532 309570 300482 297855 323178 254191 363621 336371 URIC ACID (M-H)- 24393 65450 24925 43335 68859 3613 7304 123475 1737 45202 40945 108229 97239 1858 15613 8010 275270 276007 20690 107520 135718 13548 236665 12458 MALIC ACID (M-H)- 4208987 4684092 4770442 6171732 2979516 4455503 5411601 5243024 3836840 4057056 3779526 5790482 5813578 3491070 5907050 5197401 3789792 1435258 2497642 2780587 2434437 3863418 4883687 5885631 2593126 9642940 2754157 PALMITOLEIC ACID (M-H)- 66288 87962 49250 18004 45108 100152 955789 25967 45671 59666 41370 39306 42382 199229 70877 64403 83464 38113 52759 67886 57976 49972 59380 62975 50039 74227 65513 77029 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 870457 419260 551289 509046 596694 597734 600888 671622 696343 783590 716384 751749 595970 634743 592037 93308 617668 607733 1800441 669506 603953 692497 657474 513788 724922 725802 778128 87742 OLEOYL-GLYCEROL (M+HCOO)- 19902 31976 16148 6365 22693 15433 34072 17418 12366 17462 22584 60697 35069 52404 24646 57702 57601 22656 9360 7133 11264 6029 21488 8741 10339 7226 9025 5080 TRICARBALLYLIC ACID (M-H)-[-H2O] 288155 424833 99216 11452 24039 162549 80810 23150 34617 226200 203826 432550 34331 272005 71748 82789 356609 8112 53452 34424 53498 97849 86222 223608 95435 7930 PANTOTHENIC ACID (M-H)- 353859 570691 435874 25216 284159 39976 290505 181570 615313 126042 598174 427018 194849 680623 738300 348710 2107736 172333 469986 377871 261769 1497172 316685 613645 1644650 162855 2522957 621834 LINOLEIC ACID (M-H)- 454136 688316 488340 414570 619515 636700 903584 579989 527190 528587 479718 473200 500250 1232059 635902 618832 626687 524671 611532 600443 558699 522777 588638 525275 480476 588435 595551 728188 URIDINE (M+Cl)- 124316 271296 159603 28953 188495 160544 425263 111012 173822 183515 195037 304026 682689 1566956 372546 540010 401192 153591 246911 287958 240206 197165 209499 94549 176685 246371 140112 240115 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 20584 28907 40112 27265 18507 23932 32774 25557 19254 32977 29230 26318 39709 21314 14128 47711 16429 62818 68398 71525 100176 18931 20908 44745 33072 136417 133709 SALICYLATE #2 (M-H)- 56657 13419 12254 5622 12612 10075 10717 10432 11676 20452 11241 10814 11715 15194 10542 12242 8877 13589 11232 14282 18957 11482 12904 18272 15738 125084 17259 CORTISOL (M+HCOO)- 12327 27142 6036 18361 8956 14160 19586 6017 3591 7360 4680 13654 5525 26633 13921 43458 13176 9318 25911 14172 12551 7671 6712 6312 10513 39428 40281 BEHENIC ACID (M-H)- 16694 11436 16009 9950 9820 12322 25113 16696 16275 17800 17889 10740 14231 38480 14934 19597 14900 16696 10207 9613 10521 11292 12948 9417 7760 2-DEOXY-D-GLUCOSE (M+Cl)- 35055 25138 7684 13608 7899 9767 6123 16543 12305 3248 7080 5085 9879 31450 14180 13611 9199 6251 46052 25282 PHTHALIC ACID (M-H)- 17084 17579 18172 6864 12025 12333 12206 11466 13960 12828 15285 13866 16776 12619 18168 16813 16295 11398 11830 13539 11095 15307 13042 14580 14156 11787 12219 17063 PYRUVIC ACID (M-H)- 36402 60178 14956 30462 17112 71737 45153 25998 16903 41491 62498 66269 18916 83972 61356 54717 36380 13796 49771 74663 22864 61850 42457 70782 26899 30519 13693 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 32048 39657 35648 25145 6841 13254 6165 19589 26221 15846 16371 53319 29889 78979 16945 23622 34896 28068 42509 23238 20491 36185 6976 62853 65020 ISOCITRIC ACID (M-H)- 34189 27948 31492 26503 15003 35070 27896 30870 58313 73475 38434 30616 22449 28546 36848 38214 18097 29090 26738 44231 36045 28575 33062 26519 36285 48384 49629 51923 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 28701 27967 22703 3268 35517 10457 15634 19375 11918 8727 21786 33155 21062 22089 39799 22272 70850 14387 14870 40957 23770 34955 19191 11957 31512 14790 47451 53527 GLUCONIC ACID (M-H)- 3913 20326 17296 10187 23419 12851 10997 12882 6937 13330 8895 15439 47408 11752 51671 3-METHYLXANTHINE (M-H)- 22442 32409 7083 12480 13912 10570 8303 3681 127506 47931 21774 8410 9503 8601 13560 1009 4204 91263 6522 111178 CARNOSINE (M-H)- 8232 11870 40557 35319 5933 19705 26176 39552 12891 25292 7774 49283 18906 10260 12464 7374 32195 5254 16037 33699 2983 ALPHA-KETO-GLUTARIC ACID (M-H)- 379880 306002 107632 932427 297910 240018 917381 494011 478933 232836 406884 353261 883260 184706 1450891 658500 219263 450580 459132 2-OXOADIPIC ACID (M-H)- 276351 57671 119889 19398 47235 34217 17972 32235 36320 49996 263604 29344 7935 214691 51193 97227 10012 15768 35273 20509 293106 12207 5'-METHYLTHIOADENOSINE (M+Cl)- 16162 20794 9445 11930 5691 8278 6495 8635 6891 11660 12566 11141 10503 15766 13215 29132 8710 18261 29285 17911 19430 8667 9389 21881 16814 42082 51682 GLUTATHIONE (OXIDIZED) (M-H)- 107541 84338 169723 26266 128223 69286 90436 63638 173340 102076 199679 75389 83031 93711 84442 68208 124155 96180 304515 293907 275012 357443 88318 115014 128709 227049 381598 447457 FUMARIC ACID (2M-H)- 65800 85940 71240 50097 32030 50192 41638 44371 52044 52294 50956 132563 63568 61820 99112 111564 90050 114053 40116 60266 83409 33483 183875 102370 MALEIC ACID (M-H)- 348402 269405 200411 195117 419585 215187 204473 293769 230280 207520 232064 305259 664528 214063 376163 234041 132131 427576 509216 383564 474970 344209 300774 395224 118016 744729 492976 3-DEHYDROSHIKIMIC ACID (M-H)- 245283 61523 235850 31885 63382 145301 92967 139857 71453 36935 423791 380167 59519 78891 54559 114139 164046 46074 77651 NAD (M-H)- 5984 3040 2931 1035 4382 1840 2819 3954 7982 5344 8440 1670 2309 1930 3718 7636 5946 13249 13148 3648 8542 5422 11319 15568 11223 MALIC ACID (M-H)+[-H2O] 207250 237989 151548 280713 166535 228119 401646 385488 223104 225882 16770 305133 481702 204756 274442 144083 200882 371752 378657 408727 397266 280318 307851 255157 232462 459962 442512 FUMARIC ACID (M-H)- 511415 653638 332772 195117 282828 215231 272676 322311 301139 398476 275101 393019 346711 863208 376695 362658 267745 236227 517100 699556 605223 704264 286095 470177 616206 239189 1082454 605463 CREATINE (M-H)- 19793 16053 18106 31260 19624 34397 19801 12907 20524 31572 22487 19782 18384 19556 6227 23857 20070 18433 5428 16395 27014 15698 24437 42213 24823 28972 19867 16544 PHOSPHOCREATINE (M-H)- 2616 7198 16978 3626 1249 81462 100399 84859 143951 2896 24800 39819 128470 146830 104959 CIS-7,10,13,16-DOCOSATETRAENOIC ACID (M+HCOO)- 5182 2108 4399 2478 1976 8832 10022 2737 1941 3886 2330 2912 2154 13138 3290 4295 2092 5572 6031 2580 2258 2888 3849 2322 2134 3548 2350 3262 THYMINE-D4(METHYL-D3,6-D1) [ISTD] (M-H)- 724895 532992 622328 968532 632041 816744 825213 739243 897927 830670 557424 652099 462600 401141 417477 998545 994367 843173 850187 708351 343633 710003 1086377 844033 189717 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 ARACHIDONIC ACID (M-H)- 304.2405 22.709 Time, min 444899 SUBERIC ACID (M-H)- 174.0884 8.145 Time, min 10457 PHYTANIC ACID (M-H)- 312.3019 23.257 Time, min 10380830 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 118.0627 3.41 Time, min 853180 THEOPHYLLINE (M-H)- 180.0631 4.4 Time, min 2153 PANTOTHENIC ACID (M+Cl)- 219.1105 3.196 Time, min 6613 CIS-11-EICOSENOIC ACID (M-H)- 310.287 23.252 Time, min 5282768 18:0 LYSO-PE (M-H)- 481.3176 22.687 Time, min 9547068 PHENYLALANINE (M-H)- 165.0785 2.486 Time, min 6140 ERUCIC ACID (M-H)- 338.3185 23.646 Time, min 5281116 CITRAMALIC ACID (M-H)- 148.0366 1.383 Time, min 441696 MYRISTIC ACID (M-H)- 228.2088 22.453 Time, min 11005 TYROSINE (M-H)- 181.0718 1.357 Time, min 6057 BENZOIC ACID (M-H)- 122.0366 4.906 Time, min 243 ADIPIC ACID (M-H)- 146.0582 3.578 Time, min 196 STEARIC ACID (M-H)- 284.272 23.18 Time, min 5281 HEPTADECANOIC ACID (M-H)- 270.2556 23.011 Time, min 10465 INOSINE 5'-PHOSPHATE (M-H)- 348.0475 0.987 Time, min 8582 CORTISONE (M+Cl)- 360.1921 13.305 Time, min 222786 LIGNOCERIC ACID (M-H)- 368.3652 24.704 Time, min 11197 TRICOSANOIC ACID (M-H)- 354.3494 24.356 Time, min 17085 NERVONIC ACID (M-H)- 366.3488 24.133 Time, min 5281120 4-HYDROXYBENZOIC ACID (M-H)- 138.0315 4.068 Time, min 135 5-OXOPROLINE (M-H)- 129.0424 1.164 Time, min 7405 CITRIC ACID (M-H)- 192.0269 1.018 Time, min 311 SUCCINIC ACID (M-H)- 118.0266 1.302 Time, min 1110 URIDINE (M-H)- 244.0692 1.37 Time, min 6029 ARACHIDIC ACID (M-H)- 312.3028 23.575 Time, min 10467 TRANS-ACONITIC ACID (M-H)- 174.0166 1.125 Time, min 444212 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.0838 3.607 Time, min 16217285 DOCOSAHEXAENOIC ACID (M-H)- 328.2404 22.696 Time, min 445580 16:0 LYSO PC (M+HCOO)- 495.3323 22.251 Time, min 460602 INOSINE (M+Cl)- 268.0808 1.82 Time, min 6021 INOSINE (M-H)- 268.0808 1.82 Time, min 6021 GLYCERIC ACID (M-H)- 106.0266 0.75 Time, min 439194 TRANS-VACCENIC ACID (M-H)- 282.2565 22.93 Time, min 5281127 ALPHA-LINOLENIC ACID (M+HCOO)- 278.2222 22.852 Time, min 5280934 AZELAIC ACID (M-H)- 188.1046 10.635 Time, min 2266 4-NITROPHENOL (M-H)- 139.0267 6.991 Time, min 980 LAURIC ACID (M-H)- 200.1771 21.741 Time, min 3893 N-ACETYL-L-ALANINE (M-H)- 131.0588 1.493 Time, min 88064 PALMITIC ACID (M-H)- 256.2406 22.852 Time, min 985 RETINOIC ACID (M-H)- 300.2105 22.269 Time, min 444795 MANDELIC ACID #2 (M-H)- 152.0475 8.648 Time, min 11914 ZEATIN [ISTD] (M+Cl)- 219.112 3.875 Time, min 449093 URIC ACID (M-H)- 168.0274 1.041 Time, min 1175 MALIC ACID (M-H)- 134.0217 0.751 Time, min 222656 PALMITOLEIC ACID (M-H)- 254.2246 22.591 Time, min 445638 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0446 5.287 Time, min 227 OLEOYL-GLYCEROL (M+HCOO)- 356.2926 22.658 Time, min 5319879 TRICARBALLYLIC ACID (M-H)-[-H2O] 176.0319 1.349 Time, min 14925 PANTOTHENIC ACID (M-H)- 219.1106 3.197 Time, min 6613 LINOLEIC ACID (M-H)- 280.2407 22.723 Time, min 5280450 URIDINE (M+Cl)- 244.0697 1.37 Time, min 6029 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 104.0474 1.713 Time, min 11671 SALICYLATE #2 (M-H)- 138.0316 8.134 Time, min 338 CORTISOL (M+HCOO)- 362.2086 13.722 Time, min 5754 BEHENIC ACID (M-H)- 340.3331 24.062 Time, min 8215 2-DEOXY-D-GLUCOSE (M+Cl)- 164.0686 0.736 Time, min 439268 PHTHALIC ACID (M-H)- 166.0256 4.722 Time, min 1017 PYRUVIC ACID (M-H)- 88.0163 0.742 Time, min 1060 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 162.0516 1.58 Time, min 1662 ISOCITRIC ACID (M-H)- 192.0269 0.748 Time, min 5318532 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 182.0578 3.755 Time, min 440177 GLUCONIC ACID (M-H)- 196.0571 0.765 Time, min 10690 3-METHYLXANTHINE (M-H)- 166.0494 2.436 Time, min 70639 CARNOSINE (M-H)- 226.1065 0.629 Time, min 439224 ALPHA-KETO-GLUTARIC ACID (M-H)- 146.0215 0.91 Time, min 51 2-OXOADIPIC ACID (M-H)- 160.0368 1.332 Time, min 71 5'-METHYLTHIOADENOSINE (M+Cl)- 297.0889 4.458 Time, min 439176 GLUTATHIONE (OXIDIZED) (M-H)- 612.1519 1.361 Time, min 65359 FUMARIC ACID (2M-H)- 116.0108 1.25 Time, min 444972 MALEIC ACID (M-H)- 116.0111 1.098 Time, min 444266 3-DEHYDROSHIKIMIC ACID (M-H)- 172.0355 1.022 Time, min 439774 NAD (M-H)- 663.1092 1.034 Time, min 5893 MALIC ACID (M-H)+[-H2O] 134.0229 0.75 Time, min 222656 FUMARIC ACID (M-H)- 116.0111 1.25 Time, min 444972 CREATINE (M-H)- 131.069 0.701 Time, min 586 PHOSPHOCREATINE (M-H)- 211.036 0.835 Time, min 9548602 CIS-7,10,13,16-DOCOSATETRAENOIC ACID (M+HCOO)- 332.2735 23.254 Time, min 5497181 THYMINE-D4(METHYL-D3,6-D1) [ISTD] (M-H)- 130.0678 1.681 Time, min 16213347 METABOLITES_END #END