#METABOLOMICS WORKBENCH araskind_20170802_131906 DATATRACK_ID:1178 STUDY_ID:ST000842 ANALYSIS_ID:AN001357 PROJECT_ID:PR000599 VERSION 1 CREATED_ON August 9, 2017, 11:59 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 Muscle and plasma before and after exercise ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY "PA" samples: matched plasma and muscle samples from an obese subject ST:STUDY_SUMMARY mild-intensity exercise training study, V1 is the first visit (untrained), V4 is ST:STUDY_SUMMARY post 3 months training, 1 day after exercise and V5 is post 3 months training, 3 ST:STUDY_SUMMARY days after last exercise. 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 8 ST:TOTAL_SUBJECTS 11 #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 SU0013541 S00020367 Sample type:Plasma | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013541 S00020368 Sample type:Plasma | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013541 S00020369 Sample type:Plasma | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013541 S00020370 Sample type:Muscles | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013541 S00020371 Sample type:Muscles | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013541 S00020372 Sample type:Muscles | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013542 S00020373 Sample type:Plasma | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013542 S00020374 Sample type:Plasma | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013542 S00020375 Sample type:Plasma | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013542 S00020376 Sample type:Muscles | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013542 S00020377 Sample type:Muscles | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013542 S00020378 Sample type:Muscles | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013543 S00020379 Sample type:Plasma | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013543 S00020380 Sample type:Plasma | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013543 S00020381 Sample type:Plasma | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013543 S00020382 Sample type:Muscles | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013543 S00020383 Sample type:Muscles | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013543 S00020384 Sample type:Muscles | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013544 S00020385 Sample type:Plasma | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013544 S00020386 Sample type:Plasma | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013544 S00020387 Sample type:Plasma | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013544 S00020388 Sample type:Muscles | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013544 S00020389 Sample type:Muscles | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013544 S00020390 Sample type:Muscles | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013545 S00020391 Sample type:Plasma | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013545 S00020392 Sample type:Plasma | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013545 S00020393 Sample type:Plasma | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013545 S00020394 Sample type:Muscles | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013545 S00020395 Sample type:Muscles | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013545 S00020396 Sample type:Muscles | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013546 S00020397 Sample type:Plasma | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013546 S00020398 Sample type:Plasma | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013546 S00020399 Sample type:Plasma | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013546 S00020400 Sample type:Muscles | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013546 S00020401 Sample type:Muscles | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013546 S00020402 Sample type:Muscles | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013547 S00020403 Sample type:Plasma | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013547 S00020404 Sample type:Plasma | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013547 S00020405 Sample type:Plasma | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013547 S00020406 Sample type:Muscles | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013547 S00020407 Sample type:Muscles | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013547 S00020408 Sample type:Muscles | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013548 S00020409 Sample type:Plasma | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013548 S00020410 Sample type:Plasma | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013548 S00020411 Sample type:Plasma | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013548 S00020412 Sample type:Muscles | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013548 S00020413 Sample type:Muscles | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013548 S00020414 Sample type:Muscles | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013549 S00020415 Sample type:Plasma | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013549 S00020416 Sample type:Plasma | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013549 S00020417 Sample type:Plasma | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013549 S00020418 Sample type:Muscles | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013549 S00020419 Sample type:Muscles | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013549 S00020420 Sample type:Muscles | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013550 S00020421 Sample type:Plasma | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013550 S00020422 Sample type:Plasma | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013550 S00020423 Sample type:Plasma | Visit #:5 SUBJECT_SAMPLE_FACTORS SU0013550 S00020424 Sample type:Muscles | Visit #:1 SUBJECT_SAMPLE_FACTORS SU0013550 S00020425 Sample type:Muscles | Visit #:4 SUBJECT_SAMPLE_FACTORS SU0013550 S00020426 Sample type:Muscles | Visit #:5 SUBJECT_SAMPLE_FACTORS SU9999996 S00020456 Sample type:Pooled sample | Visit #:Pooled muscles SUBJECT_SAMPLE_FACTORS SU9999996 S00020457 Sample type:Pooled sample | Visit #:Pooled plasma #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 ST000842_AN001357_Results.txt UNITS:Counts #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples S00020367 S00020368 S00020369 S00020370 S00020371 S00020372 S00020373 S00020374 S00020375 S00020376 S00020377 S00020378 S00020379 S00020380 S00020381 S00020382 S00020383 S00020384 S00020385 S00020386 S00020387 S00020388 S00020389 S00020390 S00020391 S00020392 S00020393 S00020394 S00020395 S00020396 S00020397 S00020398 S00020399 S00020400 S00020401 S00020402 S00020403 S00020404 S00020405 S00020406 S00020407 S00020408 S00020409 S00020410 S00020411 S00020412 S00020413 S00020414 S00020415 S00020416 S00020417 S00020418 S00020419 S00020420 S00020421 S00020422 S00020423 S00020424 S00020425 S00020426 Factors Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:5 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:5 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:5 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:5 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:5 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:5 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:5 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:5 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:5 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:5 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:5 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:5 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:5 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:5 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:5 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:5 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:5 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:5 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:5 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:5 ISO-BUTYRYLCARNITINE (*) (M+H)+ 324181 277211 281040 2214872 1100397 825906 394835 359403 685454 758593 4053654 1325287 382328 202261 282812 701728 618262 1440079 221852 342844 484322 1231635 1898388 879555 351925 348816 218277 468234 727389 1575981 501778 431122 462925 374152 3152573 669762 712851 445459 566286 1950167 784408 1339305 576988 444332 303119 1490410 1312840 131335 472188 692655 512779 1402336 1850064 348118 631964 519992 2636990 1313504 1630837 DESMOSTEROL (M+H)+[-H2O] 17438 14397 25631 3152 4058 22549 12588 16645 2806 4178 8157 7134 14801 12716 1659 13534 15007 17576 1987 5091 10765 7988 16471 3340 5315 7718 19461 19287 6648 4349 29774 24559 30220 2308 6153 9275 16286 20088 19131 26845 23865 23894 3189 30175 29333 19584 8224 VALINE (M+H)+ 5143751 4911240 5439150 3193412 2146028 2363117 5115045 4506178 5146000 1065256 2039500 1892579 4637977 4501807 4275888 1799943 1780798 1866818 4606517 4368672 4705776 2097566 2038888 1955051 4317791 4316652 4284972 1993921 1833830 2637698 4754956 6617360 5181359 2486361 2533853 1795716 4678474 5328282 4697998 3133005 2366152 2359598 4608149 4387357 4559505 1891943 2010376 1664237 5174062 5364487 5345922 2333526 2187104 2394233 5328870 7114069 5133728 4078283 3817369 5192694 CORTISOL (M+H)+ 205364 100583 159333 286246 177341 284884 250884 198896 203913 292672 138097 138516 518680 520715 308927 137288 278345 235444 263739 246009 357523 383492 359191 435290 279265 253323 138270 236053 329724 193989 LEUCINE (M+H)+ 70504296 63673296 73960832 29291524 18905788 20549616 75641112 58572668 27439310 9418135 16774914 15893527 62129308 62435648 25805464 5714255 13855525 14646472 66635260 60885744 65155760 16668682 17637488 17127828 62398000 61358320 61081308 17081794 14934086 21720436 61427424 73093296 72610064 19377816 21833532 15016695 74325536 66971736 70821024 26706780 19103736 19759332 71523824 64202728 67369440 19082340 18944366 14197315 81038272 78360720 78420528 22468548 20228960 21065596 73072208 88815200 71767632 32974384 29335500 40901328 INOSINE 5'-PHOSPHATE (M+H)+ 6839313 5960027 5128104 4202014 5739523 2875400 4849549 6887411 5270297 3872543 4350648 3420138 6466594 4564891 4673370 5133947 3534487 3538375 7534005 5935065 7091665 6334725 4552842 2282737 5462849 3614103 3014874 6577932 7932552 7337486 ISOVALERYLCARNITINE (*) (M+H)+ 328372 295446 309428 281457 468290 324821 649439 332202 493533 26370 91026 83594 229706 173494 218683 58114 44252 30254 292169 387566 502828 85797 55909 47980 452162 368852 395804 120587 65712 91153 559430 457638 389335 231106 141553 56041 888669 482539 517171 163936 408158 190092 421476 284312 311394 1223960 192675 221589 1092264 900234 639703 2475834 1837845 832010 521370 716148 507734 167895 91975 294752 CARNOSINE (M+Na)+ 90523 119098 123650 86090 65722 87650 81952 96212 78530 68478 65710 108643 120894 106883 44459 76853 98111 83247 143272 51382 58962 57104 94701 93964 69603 109896 104231 97883 OCTENOYLCARNITINE (*) M+ 56752 28968 59921 464496 331999 203933 270934 110168 62426 53315 193184 105857 133293 79643 80694 130235 304335 135512 47428 59567 95157 118496 110169 92267 88838 103949 117835 105662 111105 226361 68716 67681 58677 94625 93512 42770 163054 73832 116970 208384 114854 96292 360829 121621 214676 190560 211838 84843 187804 220179 118594 154648 178431 152307 49903 85157 84165 209646 152644 192534 DEHYDROEPIANDROSTERONE SULFATE M+[-HSO4] 250374 195460 248759 90858 77544 240179 154543 167759 138664 117689 133664 210460 200351 249085 211003 248508 268057 489498 384242 441854 276945 247173 291645 242952 219441 233079 245866 THYROXINE (M+H)+ 56990 56853 64936 68259 59886 68647 119857 69564 71527 75750 61455 84816 94258 95470 102852 56882 71229 69157 77470 66105 76806 86694 59086 67101 75626 65371 72820 76387 84582 62695 METHYL BETA-D-GALACTOSIDE (M+Na)+ 4174 7943 21301 8049 9044 8324 13981 10762 27495 17470 4291 4513 4487 7238 4851 11885 17034 14410 31940 7661 8706 7714 8991 INOSINE 5'-PHOSPHATE (M+Na)+ 142320 98591 104184 89513 111986 64333 57664 114616 68988 85773 93239 73385 107324 91587 92961 63604 89284 76874 122356 100727 148476 87086 101432 43071 115668 76452 63056 136214 132172 88881 GLUCOSE (M+Na)+ 375445 716325 385838 685709 833418 293294 355955 463307 358845 338795 337523 474248 386410 940294 1072296 283483 343725 467440 312312 558442 445267 438820 348745 524857 442157 480044 337900 498767 571580 780724 OCTANOYLCARNITINE (*) (M+H)+ 65832 128539 129280 159501 287628 201724 183147 187970 92305 35127 110451 164742 337847 319682 330479 114183 155532 205943 306382 164462 277525 250198 330756 428732 336885 323023 262121 167824 185542 185127 URIDINE (M+Na)+ 1376 11414 9876 8827 6600 17361 14619 14165 3580 18312 29156 12806 28370 29611 16354 33009 15376 CITRIC ACID (M+Na)+ 205057 171797 190693 162484 216704 148100 186018 217289 215139 186618 218546 181839 233186 264827 218960 176028 224698 205600 276194 176035 223011 214584 214993 182703 174520 142494 153883 175529 120066 URIC ACID (M+H)+ 1334283 895426 1470095 1387010 1328754 1932538 1114816 994532 933590 1266853 1145987 1331012 1510439 1441977 2048389 953838 978315 1059979 1873545 1516382 1741052 1049965 986415 1052581 1644672 1487527 1549590 1755346 1901210 1589805 1-METHYLADENOSINE (M+H)+ 135522 115134 119511 123399 97946 105305 97652 81580 94978 194721 148486 169293 85976 84375 83663 63465 74228 71604 135601 105058 104451 86907 66771 82884 92922 93354 100218 122156 122905 86868 CHOLESTEROL (M+H)+[-H2O] 91818 144959 243870 528305 431173 433879 414825 112591 207286 434942 335516 679699 49733 82599 101578 522224 385215 460855 58109 106639 200567 435869 418771 478324 59015 63943 75753 448733 578289 224939 79076 132557 181775 327966 306227 372683 148195 60919 170074 503066 351275 466122 115936 137329 158914 355532 279254 398534 192907 141401 213611 608020 403622 786589 237058 166702 134313 538592 573594 333676 16:0 LYSO PC (M+H)+ 4916283 3087109 3080103 365475 103317 115875 2714395 3228202 4298494 71930 188036 276045 5782490 4076558 3425751 170427 130014 195965 6497611 3280775 3253319 142006 135308 97763 2612262 2408396 2798868 201512 340158 587164 3205206 3750892 4427921 234543 228470 142019 4527801 5842452 5468834 419173 360949 173084 4577627 3735615 3823216 265009 465052 3696261 3774198 3652187 192988 149687 288481 3176410 4039214 3009013 383078 243113 398187 AZELAIC ACID (M+Na)+ 300902 118577 163844 83591 232017 112417 101436 121173 116694 125627 149717 108927 134297 125390 153778 104154 71527 75778 81167 171639 84312 60871 114010 94811 111330 262641 127611 154339 68778 ZEATIN [ISTD] (M+H)+ 888830 945455 1054051 2565031 2666243 2453615 1101431 1019666 1090334 2660794 2575421 2607199 1052323 970973 1010952 2692448 2549835 2612372 1016078 1014263 1042429 2197216 2186974 2664168 955501 946984 967636 2346820 2539030 2583334 886924 982340 1052370 2667593 2501774 2622321 951409 874685 930612 2558234 2518347 2578692 942130 957504 937011 2625814 2515613 2588791 971643 915880 967374 2674726 2691816 2570120 895276 980867 869854 2660310 2712418 2985973 CORTISONE (M+H)+ 46188 38029 28483 46948 42039 45419 55632 29195 37433 43201 25428 40959 63996 61174 54949 49025 56171 49237 64276 61349 67605 45940 40826 49042 62975 59415 50680 50510 58006 47949 THEOBROMINE (M+H)+ 190183 311906 338173 26009 530305 288134 331087 151646 93247 87444 96105 94595 577922 495655 338825 56468 555631 468568 245893 46613 48462 67638 166905 1748362 484276 1759701 133474 54791 67513 143576 41014 801303 590310 109468 146996 66351 EICOSANOYLCARNITINE (*) (M+H)+ 24614 54257 36583 90846 33263 47607 39922 65444 96691 80304 216988 123151 73039 123844 77817 95265 135256 111226 65217 47265 193795 50800 76598 58526 L-ARGININE (M+Na)+ 16602 19198 21368 23932 14356 20740 20129 24719 19088 17943 22203 23185 22144 24851 23491 29065 22977 27959 19824 17664 27117 28417 21099 22289 29340 25439 28727 17974 25768 20445 KYNURENINE (M+H)+ 849994 985235 976593 61209 66528 1752495 1420544 1613944 58293 144426 1083724 842058 1006567 80465 1287539 1132166 1666836 120230 146717 893604 806505 875458 72685 130698 572887 657385 701444 75506 65019 1109304 914333 1047496 891433 800128 848085 152441 69693 1041277 993940 974378 83236 106996 1105264 1230475 1030799 181597 149408 251699 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+Na)+ 1651272 2626583 2139885 106929 1037123 621515 2039091 1978498 2119486 688643 459509 247878 2131608 2602324 1584853 704605 924786 383032 3208013 1603445 1650374 980625 317236 857614 1265809 1806275 2555284 157454 468147 1467321 1747025 861532 1557100 613754 897820 3363711 2663487 1482694 81221 211871 909233 1486384 1797297 1754557 797503 739888 1544086 569726 1681499 2389070 117592 1453751 46372 3631687 1980406 2489110 45202 50612 519999 OLEIC ACID (M+Na)+ 4054 14070 13568 7434 4099 8702 8067 13282 5874 20025 4937 26240 8924 13757 29177 23634 17161 7489 FLUCYTOSINE (M+H)+ 317510 629841 267514 741381 363654 548428 829092 738598 587293 270604 373655 401220 506682 298104 772795 471234 202749 484077 603585 419885 285556 537861 509958 371862 432210 451926 DEHYDROEPIANDROSTERONE (M+H)+ 25555 19550 27461 19167 18187 19121 19905 17524 20897 8478 11851 8172 PANTOTHENIC ACID (M+H)+ 248403 135048 137820 3633560 1024139 942133 124493 101407 115266 281459 942751 464257 117230 59827 81312 330597 678036 556540 142132 107586 116906 737943 887696 710243 149792 171565 177921 814283 858706 1936040 85765 109919 120037 900176 1479625 726873 189107 174991 190620 1654966 1653739 1140276 125254 211374 203054 1549195 4005295 1876077 98480 89382 105652 11518964 974779 750318 141259 173075 162213 1500610 1351482 2293510 NAPROXEN (M+H)+ 14307 13111 1816881 692423 6209 14571 17554 9838 DODECENOYLCARNITINE (*) II M+ 21581 56055 39809 36693 40035 86980 43846 25030 144748 23210 107821 88034 146902 63443 80729 7350 36441 61389 60817 147060 237563 101829 129307 184941 101974 61408 122738 45227 132242 265525 63593 76895 45500 71361 108337 63723 237472 107334 171968 228568 160468 154689 57054 55266 30679 40018 51927 81809 56252 50113 58879 183871 69045 69846 CORTISOL (M+Na)+ 7159 9930 17742 11235 18741 11647 23916 13908 14036 9618 9340 9674 14246 18698 7705 24354 10380 17025 35778 9643 8145 14557 5237 34730 NICOTINAMIDE (M+H)+ 15554041 8881959 11198815 4340010 10249723 7673741 8104084 12057296 12280637 8702017 9921383 9473086 10176548 7610437 10419069 13026926 10711403 10081773 15705971 10535492 13242328 11631047 10598515 7246899 12050320 11651182 8543238 16711706 15629669 20252988 TYROSINE (M+H)+ 8000678 7841961 9029658 2361446 1471577 1525369 16186154 9733320 15254057 1100848 1215124 1862793 11264291 9589983 11674659 1818644 1652942 1828304 8593169 8075284 7813375 1535813 1530506 1589014 7403942 6562236 7506036 720276 1232645 1692390 7670950 10040011 10018818 1772710 1858008 1314508 9018724 7369541 8952981 2048210 1661381 1680089 9630267 9825402 11689175 1623174 1880697 1769056 10392853 9456912 10371560 1722826 1568350 1718257 10149599 12852362 8609862 2879844 2401950 3584276 IBUPROFEN CARBOXYLIC ACID (M+Na)+ 1932189 2830 4226911 20725 19911 22899 16380 1469 9318 OLEAMIDE (M+H)+ 97939 104415 80803 138264 71488 66303 81446 245614 126373 138039 63303 147057 157086 96862 65681 77592 58028 59607 118304 80396 107366 45190 54652 76509 76669 80560 105292 41279 70026 65114 89443 120248 100399 84693 189732 65923 66637 116491 77911 186575 62837 66475 100190 105125 92741 194317 77179 92206 111981 84792 83250 94341 46449 106307 98955 95052 39961 170309 BILIVERDIN (M+H)+ 531039 267764 291433 268890 280577 348934 277187 289942 100611 326193 294985 355745 664029 248603 257979 290427 539473 356247 369380 314011 387621 365655 126358 144636 192683 190713 117079 114807 128351 106334 ADIPIC ACID (M+Na)+ 21867 27064 15721 27243 26495 13767 22784 29785 20950 62762 36438 10358 72870 11844 42034 60609 63737 30391 DIPALMITOYL-GLYCEROL (M+Na)+ 5859 6283 11335 529798 432298 407690 13126 3394 10194 299533 594591 338029 8720 8704 385136 548578 608719 4802 7461 15134 328470 605620 447682 49074 37207 35650 508649 381059 762496 15881 16773 23801 715673 663075 509158 50618 37207 33838 564488 479428 523642 9609 12570 17901 396600 513593 218815 19950 8923 19328 344291 476387 366515 22342 22078 12152 1048027 905226 541832 TETRADECENOYLCARNITINE (*) M+ 731631 392170 426355 204121 2244708 378877 730467 976178 1214875 575862 1854950 1170139 958183 1024276 2274099 1191153 1807949 905302 1084047 1211167 1140858 1151450 2439037 1233179 320584 606819 655533 2673653 1292186 1907637 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 287048 1243748 1077691 1644567 1704528 1250927 1422552 1461698 1421905 1369543 1140356 1671928 785841 126528 857739 2686065 1572520 938389 1079490 419770 867853 2676420 888245 712248 639456 3871908 ORNITHINE (M+H)+ 12808 10972 12390 20718 13415 19582 9578 12260 14580 13201 13934 13047 7954 7541 11291 7550 9296 11218 9412 9736 9268 9169 9169 15619 16236 11548 14157 17647 15022 TRYPTOPHAN (M+Na)+ 234564 192514 213536 190761 126323 172375 171182 132442 146883 184638 139818 170664 151083 146277 162029 128672 171202 155552 187166 169190 199610 211972 172769 211651 192734 191798 174657 175289 211283 155079 PROLINE (M+H)+ 2291615 2158594 2408384 1882323 2148748 2211914 1607455 1768709 2410583 1857328 2008087 1710103 1389611 1063577 1198019 1920667 949005 1003027 2499666 1674827 1838269 1372711 1448340 1582365 1938421 2008164 1776939 3296152 3258703 3264752 LYSINE (M+Na)+ 11641 10505 10936 14636 9120 12356 11581 11355 11600 12240 11991 11690 10158 9145 11842 9758 10170 10418 9373 9651 10741 8569 8068 11690 11765 10736 13325 14621 13162 DIPALMITOYL-GLYCEROL (M+H)+[-H2O] 7022 3489 7322 83628 31978 35789 6627 19661 38928 40029 4260 6472 126243 83145 47196 7303 5723 13235 54901 40649 111089 40628 28823 27050 44906 41560 122348 12467 15270 17127 52966 56746 73332 35865 40597 23873 135908 37911 43467 11118 10184 14456 122064 119478 46051 13400 6127 12183 104183 34762 37180 17166 21611 11025 107524 72324 79865 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 2246 3938 6951 12788 13601 11214 28905 8301 9670 14740 10311 9296 7412 10096 4013 3794 5443 OLEOYL-GLYCEROL (M+H)+ 30299 33756 24137 9943 20077 15152 26886 26674 33601 24738 37138 16096 23759 30229 22779 15719 23716 17180 37588 19572 20361 6537 27156 14034 37473 35355 49176 7344 11437 13117 22633 31961 36589 15377 6080 44938 69041 40630 8222 4524 16834 26950 20136 21785 12137 23915 93311 21153 20151 20675 8155 16942 4432 30103 36113 21388 8944 20311 43047 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+ 21951 67817 20134 43390 29408 22534 14080 17070 11842 15360 50038 17277 52999 39998 22429 32588 49651 23424 2997 16245 16096 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 8957557 8690105 9232331 22325076 25074774 22889588 10172379 9566310 10151203 25058982 24337702 23412004 10271787 9330879 8983507 24904968 24312384 24930096 9600136 9381538 10702168 21261246 20938616 25023976 9568471 9784149 10348557 22350070 22760634 22119418 9564922 10113266 9931249 24180522 22679032 24737980 9713308 9299355 10268415 21409598 23183682 23628184 10307233 10041438 10511555 22332576 24063758 10541733 10300932 10075035 22872116 23983852 20182496 9808060 9795021 8923962 23041034 24743428 26375000 N-CYCLOHEXYLFORMAMIDE (M+H)+ 218295 133121 194460 375402 207864 144996 164010 79327 257253 26203 69937 403921 351463 233518 63432 42102 461017 292462 303990 109311 49021 418085 90955 135034 45698 265586 585539 110134 127384 TRYPTOPHAN (M+H)+ 29214504 27366172 30161156 29465234 20270138 25921362 24395144 18741874 23616490 23870124 20069748 25935052 25173370 22726020 23909348 21336504 24778852 25379470 30293352 24529032 28809896 29062704 26282356 28015896 28811052 25504864 27472392 29105818 34045404 26379772 GLYCEROL MYRISTATE (M+Na)+ 32042 40162 55302 63565 129203 64178 73740 51342 23383 28838 61596 74983 54413 74519 181659 215600 39316 82454 57930 37047 167581 178197 43643 42841 54197 306239 192602 185069 41777 40008 64025 247787 196912 124585 32994 27152 51153 256682 150093 107034 44367 42284 204767 246341 332567 133520 57976 51604 39027 144746 36596 26502 45921 58751 56639 PROPIONYLCARNITINE (*) (M+H)+ 56158 8910 1756129 657920 577354 285248 226758 234098 269098 696684 665874 266576 36279 122254 483169 628150 867727 144172 126468 846473 565381 696153 416975 417873 423744 487973 468440 1648156 141092 293511 360245 732941 886902 458365 115049 260038 442669 1056936 1182752 939444 505861 535964 467200 1169253 1177002 482702 193363 655662 460790 932619 982321 1201069 222419 254621 143573 1452357 1559855 2149155 INOSINE (M+Na)+ 331052 281414 325379 666070 433502 841084 108909 667415 422497 415684 502034 389625 785143 671035 378724 172008 246484 232949 94906 347715 220495 477793 226163 659451 372216 497637 437691 517117 505591 CORTISONE (M+Na)+ 23204 22849 15846 35276 21469 33093 38381 17155 23166 28351 13162 24052 35388 35572 34886 30765 31700 27776 40866 37266 35652 28074 35679 33075 42603 36929 31679 34877 36203 25275 HIPPURIC ACID (M+H)+ 701875 801904 933991 831020 752869 670477 1115554 257634 685070 924010 1382887 1427972 552512 384594 726000 1114235 434446 499892 537194 612575 799717 747160 1208606 1063221 705009 588594 1106280 963929 263777 364892 CORTICOSTERONE (M+Na)+ 13206 14369 24483 22659 12686 14136 14812 22545 5177 41362 44923 7579 9287 29547 24269 14890 14145 23981 61172 111743 132744 16707 15726 7107 9519 24766 8700 LYSINE (M+H)+ 36631 36105 34976 49293 67427 38276 44969 32152 41686 51088 62760 45774 44443 37838 37683 108512 117632 105603 42686 36494 39056 56096 58312 55578 33831 33586 32478 52209 60377 49551 35381 32418 33308 80130 57500 62659 36417 31863 31553 63820 85072 66881 36266 27837 26982 60253 63181 39924 39962 41237 41535 54375 45179 57208 42751 45361 43323 107567 130584 101759 SUBERIC ACID (M+Na)+ 40104 23713 51550 9228 57355 25777 23507 32307 26344 40167 37557 27472 34794 33836 38956 29779 19410 18548 18778 38748 8459 14012 27660 24405 20684 28862 60998 35961 38191 18723 DECANOIC ACID (2M+Na)+ 12014 7435 7562 78029 7033 7224 7507 20339 59380 89317 157818 79429 166401 125020 122671 180500 129903 116774 135544 90925 75450 163405 224897 56889 79134 32231 16565 N-ACETYL-DL-SERINE (M+H)+[-H2O] 278366 485427 117394 229616 699576 651186 288516 673000 442869 221285 94290 312381 564890 211519 502304 446374 697366 327717 574329 583523 229221 367450 ALPHA-TOCOPHEROL (M+H)+ 46831 69650 79779 74660 35531 46932 26422 33536 64444 34154 67767 108624 19671 34895 41428 34432 72278 56597 74818 35617 25162 18942 72855 83682 111867 70993 87293 142470 131820 106222 PYRIDOXAL (M+H)+[-H2O] 1739136 1696100 1833120 2651903 1680926 2204741 1881782 2123623 1942119 1565727 1441453 1328738 1652654 1660093 1580147 1346650 1676539 1457547 1695932 1329495 1599219 1935771 1643133 1644244 1958726 1946133 2036268 1686561 1753898 1600029 AZELAIC ACID (M+H)+[-H2O] 3906 21809 29213 15521 8001 26911 18269 17542 36120 40224 17222 19119 18970 5073 3853 8967 25262 22552 26122 8776 17382 30777 7868 24114 17041 18876 18069 27164 29821 26345 METHIONINE (M+H)+ 2039442 1344047 1603899 812813 1257819 1284815 1143850 1194862 1436412 1314554 1390123 1270187 1382849 1518035 1530505 1132627 1817624 1475789 1643878 1678071 1458301 1336440 1507461 1349296 1286586 1922317 1669642 2383896 OLEOYL-GLYCEROL (M+Na)+ 449243 573518 578584 58750 226091 306794 629903 572155 596743 242932 596060 210094 413898 550981 28441 470429 536184 329386 23326 376789 477095 138136 329819 302927 1135774 1326631 1795411 87403 49656 285201 448378 696219 671084 364858 153594 143386 934836 769573 727484 54911 72525 295819 533284 507060 490356 177117 210946 2455300 470249 424367 417772 114476 269462 39997 742968 738316 530044 97641 140824 687553 NAD (M+H)+ 66691 104266 47780 51929 81966 19747 47630 10110 20220 30817 122267 51423 69692 85945 178828 102264 276939 110471 172822 129602 14579 62097 162311 103135 23545 65270 77546 100138 45108 44069 KYNURENIC ACID (M+H)+ 105098 164051 114246 98708 104182 106291 73622 53695 46108 70772 56205 82714 40698 45859 54809 53865 55867 54127 123640 95576 97868 61391 76513 67916 GLYCOCHOLIC ACID (M+H)+ 139070 15306 164041 35831 9298 61920 32615 34172 52704 58876 30340 33550 61577 19297 26729 79318 107653 316240 145317 346962 31525 38585 32708 99164 141313 171227 13231 31700 17054 3-METHOXYTYROSINE (M+H)+ 57230 49087 50527 82101 58352 61711 86459 96362 89663 34357 52312 46453 24995 27698 28570 35063 44460 53669 44399 28779 36106 63376 58126 67007 83292 75876 76683 35490 35851 27372 HEXANOYLCARNITINE (*) M+ 18794 43518 33250 1425508 407983 296278 62075 80837 65089 117446 891701 218858 91268 51881 39559 631105 492563 1220998 63200 90321 1228165 3176988 1149055 117639 114403 145789 239479 1821250 2047786 63405 69714 78962 386092 4283291 557793 126245 72367 101369 1777213 453779 1587204 125844 151614 169344 714104 976032 300126 152284 136020 104860 458899 889772 2487773 95342 105575 112981 3000652 1148576 1216971 3-HYDROXYLAUROYLCARNITINE (*) (M+H)+ 87707 48699 47615 14348 158891 40282 41405 39917 78082 59824 159600 78905 29713 42391 73330 38628 218971 69219 84153 94719 79032 64505 117543 112390 92836 98667 210095 112562 160161 INDOLE-3-ACETIC ACID (M+H)+ 477850 434337 326814 415198 285360 520234 290401 363924 426322 410969 329943 404859 371254 559573 255476 333429 314949 343945 745402 577977 568709 513990 799500 888778 87270 72664 94261 471227 701884 512757 ACETYLCARNITINE (M+H)+ 21981272 11234780 11097120 4303210 20747816 9078241 7511560 9235093 12266614 12269959 18776648 12798206 14650994 14787084 23472532 9148208 15810039 6039130 13270493 11462921 11988996 12926222 23016976 6776443 14672631 18655580 19012090 20310400 11444805 17785292 HYPOXANTHINE (M+H)+ 4482687 2301433 2617649 2207555 3037724 4052926 3269655 5684812 3239736 2423451 2885552 2984797 5213980 3920764 2698702 1607615 2087072 1198381 4019356 2959320 6882987 3734063 1678446 1176770 4474706 1892197 2937599 4787966 4980808 3537012 L-ARGININE (M+H)+ 12437 12649 17877 13451 9896 9839 13989 23709 12450 13335 17115 12988 17709 17997 13995 22818 10001 18053 12759 13597 14296 23494 21008 8508 19573 19565 13415 15026 12993 15178 16:0 LYSO PC (M+Na)+ 1085732 1029649 1173943 153492 846546 94559 1077451 1017921 1307672 302101 143682 210754 1300451 1144009 1063054 149332 678130 628489 1062165 1001459 1119667 1962043 131256 121943 867036 877155 1095081 641281 163212 268106 970440 1185592 1310436 223078 172535 105853 1306577 1016251 1328711 191559 182677 229766 1149207 1246102 1215773 309928 330884 1271504 1310491 1170539 1277144 133986 145960 115560 1054055 1145094 996165 177962 117322 207261 PANTOTHENIC ACID (M+Na)+ 108403 49823 55567 35991 30930 40048 45374 24643 33951 51574 36720 38710 56551 66687 67706 12799 40483 41174 51705 59981 59514 51094 68394 77065 35507 44595 35416 61362 80440 60355 N-ACETYL-D-TRYPTOPHAN (M+H)+ 11192 5943671 5878 11155 6322022 9991 6372394 2413 7824 10328 7611 5708489 5088 7122 13430 8065 7461 6770 9898 8153 5425 7227 6074550 13894 5044836 PHENYLALANINE (M+H)+ 1167452 69144 351811 276871 422529 93665 127737 91222 613655 272589 421904 109853 1213717 1295275 327653 177784 294606 74038 55688 70285 409567 340574 404097 56247 125314 79411 280235 327639 281177 1133739 1476796 1444744 307246 319501 332595 68757 1224469 122663 466498 288241 314659 113120 85583 98899 420922 400378 143084 124682 71893 1253952 312534 299483 444088 48821 113889 35702 488763 322753 100925 CARNITINE (M+H)+ 27195 8121 76137 1319497 1941049 1341186 88487 126899 36614 8932871 1799763 9066256 83126 43759 1113811 2555729 1175291 40656 103178 1391649 1290844 1520227 40214 154417 1229014 1435179 1608001 147842 50324 139231 2222414 3212101 3367394 19525 193421 60412 3413833 1868064 1148402 95314 127845 8363 1753040 2309875 9323413 35627 1385756 1551913 1208431 68227 27142 1842993 1606966 1671814 L-HISTIDINE (M+H)+ 42815 41466 37766 35475 32230 64118 21060 18645 30799 48732 54313 60281 26009 53229 11274 19888 21227 32967 19251 37739 36913 37957 51624 40276 18053 27782 29866 L-HISTIDINE (M+Na)+ 4617 11446 9557 8539 7633 7939 6324 6599 6885 8112 8063 1210 10730 8943 5061 3853 8165 6351 6536 6912 7143 9922 5683 11330 6588 4617 4442 7166 5932 8387 6078 6861 5967 11519 5907 5174 8189 8537 7356 7309 8876 4411 8881 5003 6064 5976 8462 3855 8611 N-ACETYL-D-TRYPTOPHAN (M+Na)+ 2264926 1601 2198683 1243 2441289 2041661 2431 1088 2029 2274634 1160 1814696 3-METHYLHISTAMINE (M+H)+ 5866 4146 51939 20438 24810 17071 31812 14294 9685 9852 9964 18999 11689 2817 7328 2784 4206 3987 10794 13793 14522 11144 16141 11784 OLEAMIDE (M+Na)+ 83904 161737 243629 133644 284208 136710 CREATINE (M+H)+ 38090824 40769644 36455928 25907672 38507736 27705178 34768752 43553600 39974044 37506656 39668272 36801228 31240752 33674024 37578024 46081452 47095736 43187936 48179928 40500288 37123176 37757980 42765884 39387988 34664800 38363496 34134776 38943184 41556792 HISTAMINE (M+Na)+ 1301 3184 3980 4632 16038 3314 4570 5654 6226 7156 3293 4601 6980 1764 3918 2739 10837 7649 2684 5855 5173 9494 3-DEHYDROXYCARNITINE (M+H)+ 955685 1086582 1084889 831704 858149 774272 752182 725844 742982 708519 648949 658831 672529 531653 567173 899779 738814 694990 970857 723425 698149 564189 565554 623064 848574 753185 660793 1031264 1159279 1089687 N-ACETYL-DL-SERINE (M+H)+ 15546 5403 7920 4514 4472 HISTAMINE (M+H)+ 126614 89532 149464 123690 280862 480687 141103 218203 336205 217192 319117 267728 132846 200345 118530 271492 289012 185174 177313 154927 165655 103120 107365 76535 306142 295642 216327 252622 279607 351136 N-ALPHA-ACETYL-L-LYSINE (M+H)+ 9448 12568 9521 13743 7771 12010 10289 9817 9945 9138 11554 6707 12535 9293 5742 6208 9018 11006 9680 7312 9773 9291 8196 8648 15620 5776 18:0 LYSO-PE (M+Na)+ 33391 51186 60672 142187 55655 64171 92794 67467 65319 118402 105326 76339 39287 111531 120574 131605 95255 43059 66018 88546 65135 158896 37320 88288 40407 41727 40158 125702 NORADRENALINE (M+H)+[-H2O] 8753 1711 3428 2944 4122 4303 4358 7185 3370 3734 2847 7722 10261 8314 5074 8330 6888 2773 6466 3654 6298 3393 7203 TRIMETHYLAMINE (M+H)+ 31300 26652 24955 18121 26360 24448 23113 25615 22523 17816 21683 25178 20938 25534 30529 24515 28392 12237 23978 26776 19799 7605 27848 18058 16427 29500 25994 30489 17860 7136 GUANOSINE (M+H)+ 11376 17729 21589 4548 5976 2475 26724 3512 9558 11110 6491 1825 19177 15381 2764 17238 28960 19869 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+H)+ 8020 13440 15684 11281 7012 13228 14559 13772 13854 11390 9487 9003 13061 10134 6495 11822 6076 12695 7884 14137 3651 6291 9249 12128 11567 10215 11446 10891 7540 5'-METHYLTHIOADENOSINE (M+H)+ 59427 57993 80112 62331 41584 95611 57366 76964 37943 69639 39330 67694 60687 60209 57058 100227 42640 66105 70434 103118 54615 63654 57176 58264 56748 66131 60366 70672 93713 52285 72177 60142 83339 65928 114976 88390 101357 111591 72016 60579 66574 87956 106486 48074 66040 65810 66499 62393 48238 44773 70672 95970 63627 70048 104943 69264 OPHTHALMIC ACID (M+H)+ 240170 176640 102414 55673 65002 74457 69725 105130 65273 65630 65725 48369 81305 45736 89113 152798 115592 52032 447259 170581 161185 77189 142689 92438 60461 103105 87560 170337 123725 153568 GLUTATHIONE OXIDIZED (M+H2)+2 2324992 1671510 1431406 2165289 2496755 2120988 2650672 3279535 1986130 2321161 4533306 1724005 2158629 3301922 5629915 1366000 4076901 1654799 5240854 4264373 1032404 1782957 4887066 2613722 1994976 2006321 2237727 3882427 2213409 2707795 5-AMINOPENTANOIC ACID (M+H)+ 1894476 1632224 1642419 832439 1444051 1413641 1330433 973737 1249442 1561104 1388148 1758626 1338088 1254932 1273870 1417644 1384262 1237690 1695925 1454403 1679822 1331351 1107825 1429576 1524768 1486755 1668634 2076800 2216466 1163861 18:0 LYSO-PE (M+H)+ 215520 123477 174566 129413 377692 140778 200698 246926 183926 202504 303690 236764 245611 185463 449361 342990 407881 273160 258203 265062 238489 213321 455515 899446 176179 259515 257088 226473 155698 436363 CARNOSINE (M+H)+ 151650 388026 389210 248777 130147 266344 135628 292559 163921 264139 202473 222431 353844 419647 217260 135526 158789 54386 300965 182350 451590 145872 113187 280027 288102 296566 126031 290305 208367 151943 CITRULLINE (M+Na)+ 2619 7447 5307 2561 13228 4150 4860 1931 2613 2732 3377 4699 6556 6355 2589 7273 1448 4390 3347 2961 GUANINE (M+H)+ 6066 67270 2737 6147 42098 2740 35316 3489 21901 50574 5625 4598 51241 72175 37428 76971 64337 64984 22307 18042 37075 8727 7979 7997 70118 105136 PHOSPHOCREATINE (M+H)+ 205000 20925 262194 8417 17535 143627 71785 99242 96045 149533 290509 452079 154145 409505 44686 828416 286459 96584 321527 326462 102466 100821 210799 226010 370918 289694 56782 EICOSADIENOYLCARNITINE (*) (M+H)+ 28439 16391 70942 38006 25085 40546 51212 2821 35869 18604 91656 100883 75965 61754 63427 90016 24928 81972 115871 CAFFEINE (M+H)+ 1690985 1180563 1655280 2594989 727610 88302 61260 149064 164861 29151 2119211 2399174 2758415 165358 113473 165443 79921 149639 41457 2592518 1362047 2731918 42270 240418 353676 N6,N6,N6-TRIMETHYL-L-LYSINE (M+H)+ 8445 8042 12066 8675 5289 8487 4406 7506 7177 8844 9625 11032 11784 9903 7677 6397 7918 6768 7610 7780 9612 14696 13669 10788 8610 10753 10919 5644 11695 7284 5ALPHA-ANDROSTANE-3ALPHA,17BETA-DIOL (M+Na)+ 15239 19155 17314 18049 16212 18845 19881 21085 17296 14273 14322 21592 16470 16791 15876 18771 17110 15492 17976 17283 18176 18380 20661 17570 17822 19227 18652 16690 3',5'-CYCLIC AMP (M+H)+ 8653 14097 9587 7586 18913 7108 10488 20216 18149 18806 19088 14207 9519 9689 11460 29633 28380 21539 37595 24659 9567 32290 45547 27155 9496 28870 7344 20357 20346 27243 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 CORTISOL (M+H)+ 362.2071 13.734 Time, min 5754 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 DEHYDROEPIANDROSTERONE SULFATE M+[-HSO4] 368.1642 14.937 Time, min 12594 THYROXINE (M+H)+ 776.6859 16.22 Time, min 5819 METHYL BETA-D-GALACTOSIDE (M+Na)+ 194.0793 0.714 Time, min 94214 INOSINE 5'-PHOSPHATE (M+Na)+ 348.0468 0.986 Time, min 8582 GLUCOSE (M+Na)+ 180.0624 0.664 Time, min 5793 OCTANOYLCARNITINE (*) (M+H)+ 287.2109 11.761 Time, min 123701 URIDINE (M+Na)+ 244.0676 1.358 Time, min 6029 CITRIC ACID (M+Na)+ 192.0254 1.033 Time, min 311 URIC ACID (M+H)+ 168.0269 1.047 Time, min 1175 1-METHYLADENOSINE (M+H)+ 281.1143 2.99 Time, min 27476 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 CORTISONE (M+H)+ 360.191 13.325 Time, min 222786 THEOBROMINE (M+H)+ 180.0656 3.481 Time, min 5429 EICOSANOYLCARNITINE (*) (M+H)+ 455.3973 22.067 Time, min 53477833 L-ARGININE (M+Na)+ 174.1084 0.642 Time, min 6322 KYNURENINE (M+H)+ 208.0808 2.204 Time, min 161166 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+Na)+ 390.278 23.106 Time, min 8343 OLEIC ACID (M+Na)+ 282.2568 22.536 Time, min 445639 FLUCYTOSINE (M+H)+ 129.0349 0.652 Time, min 3366 DEHYDROEPIANDROSTERONE (M+H)+ 288.2067 17.265 Time, min 5881 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 IBUPROFEN CARBOXYLIC ACID (M+Na)+ 236.1055 12.898 Time, min 10444113 OLEAMIDE (M+H)+ 281.2709 22.622 Time, min 5283387 BILIVERDIN (M+H)+ 582.248 18.613 Time, min 5280353 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 ORNITHINE (M+H)+ 132.0901 0.561 Time, min 6262 TRYPTOPHAN (M+Na)+ 204.087 3.587 Time, min 6305 PROLINE (M+H)+ 115.0629 0.711 Time, min 145742 LYSINE (M+Na)+ 146.1046 0.576 Time, min 5962 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 1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+ 101.0473 0.978 Time, min 535 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0847 3.606 Time, min 16217285 N-CYCLOHEXYLFORMAMIDE (M+H)+ 127.1006 7.811 Time, min 13017 TRYPTOPHAN (M+H)+ 204.0867 3.587 Time, min 6305 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 CORTISONE (M+Na)+ 360.1987 13.327 Time, min 222786 HIPPURIC ACID (M+H)+ 179.0588 4.731 Time, min 464 CORTICOSTERONE (M+Na)+ 346.2162 15.316 Time, min 5753 LYSINE (M+H)+ 146.1055 0.562 Time, min 5962 SUBERIC ACID (M+Na)+ 174.0915 8.162 Time, min 10457 DECANOIC ACID (2M+Na)+ 172.1465 22.812 Time, min 2969 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.0534 0.827 Time, min 65249 ALPHA-TOCOPHEROL (M+H)+ 430.3794 24.474 Time, min 14985 PYRIDOXAL (M+H)+[-H2O] 167.0608 1.012 Time, min 1050 AZELAIC ACID (M+H)+[-H2O] 188.1052 10.656 Time, min 2266 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 KYNURENIC ACID (M+H)+ 189.0444 4.913 Time, min 3845 GLYCOCHOLIC ACID (M+H)+ 465.3093 18.8 Time, min 10140 3-METHOXYTYROSINE (M+H)+ 211.0843 2.005 Time, min 9307 HEXANOYLCARNITINE (*) M+ 260.1885 7.06 Time, min 3246939 3-HYDROXYLAUROYLCARNITINE (*) (M+H)+ 359.2677 15.999 Time, min 71464535 INDOLE-3-ACETIC ACID (M+H)+ 175.0642 8.332 Time, min 802 ACETYLCARNITINE (M+H)+ 203.1151 0.978 Time, min 18230 HYPOXANTHINE (M+H)+ 136.0385 1.021 Time, min 790 L-ARGININE (M+H)+ 174.1106 0.632 Time, min 6322 16:0 LYSO PC (M+Na)+ 495.3334 22.266 Time, min 460602 PANTOTHENIC ACID (M+Na)+ 219.1114 3.202 Time, min 6613 N-ACETYL-D-TRYPTOPHAN (M+H)+ 246.0984 7.895 Time, min 439917 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 N-ACETYL-D-TRYPTOPHAN (M+Na)+ 246.103 7.902 Time, min 439917 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 N-ACETYL-DL-SERINE (M+H)+ 147.0557 0.775 Time, min 65249 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 CAFFEINE (M+H)+ 194.0819 5.838 Time, min 2519 N6,N6,N6-TRIMETHYL-L-LYSINE (M+H)+ 188.1523 0.651 Time, min 440120 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