#METABOLOMICS WORKBENCH araskind_20170619_181749 DATATRACK_ID:1048 STUDY_ID:ST000744 ANALYSIS_ID:AN001164 PROJECT_ID:PR000537 VERSION 1 CREATED_ON July 3, 2017, 2:13 pm #PROJECT PR:PROJECT_TITLE Callaghan IWMC plasma baseline PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Obesity study with intervention PR:INSTITUTE University of Michigan PR:DEPARTMENT Neurology PR:LABORATORY Feldman Lab PR:LAST_NAME Feldman PR:FIRST_NAME Eva PR:ADDRESS Ann Arbor, MI PR:EMAIL efeldman@umich.edu PR:PHONE 734-763-7274 #STUDY ST:STUDY_TITLE Metabolomics of intensive weight management clinic (IWMC) weight loss ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Human patients were enrolled in a weight loss clinic and followed. Patients were ST:STUDY_SUMMARY male and female, normoglycemic,pre-diabetic and diabetic and with and without ST:STUDY_SUMMARY neuropathy. ST:INSTITUTE University of Michigan ST:DEPARTMENT Biomedical Research Core Facilities ST:LABORATORY Metabolomics core ST:LAST_NAME Kachman ST:FIRST_NAME Maureen ST:ADDRESS 6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714 ST:EMAIL mkachman@med.umich.edu ST:PHONE (734) 232-8175 ST:NUM_GROUPS 7 ST:TOTAL_SUBJECTS 3 #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 SU0016136 S00025582 Gender:male | Glycemic status:Normoglycemic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025583 Gender:female | Glycemic status:Diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016136 S00025584 Gender:male | Glycemic status:Normoglycemic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025585 Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025586 Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016136 S00025587 Gender:male | Glycemic status:Normoglycemic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025588 Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025589 Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025590 Gender:male | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025591 Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025592 Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016136 S00025593 Gender:male | Glycemic status:Normoglycemic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025594 Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025595 Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025596 Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025597 Gender:female | Glycemic status:Diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025598 Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025599 Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025600 Gender:female | Glycemic status:Diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025601 Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025602 Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025603 Gender:female | Glycemic status:Diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016137 S00025604 Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025605 Gender:male | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025606 Gender:male | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy SUBJECT_SAMPLE_FACTORS SU0016138 S00025607 Gender:male | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME A003 - Untargeted Metabolomics.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent CH:COLUMN_NAME Waters Acquity HSS T3 (50 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE A003 - Untargeted Metabolomics.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area normalized MS_METABOLITE_DATA_START Samples S00025582 S00025583 S00025584 S00025585 S00025586 S00025587 S00025588 S00025589 S00025590 S00025591 S00025592 S00025593 S00025594 S00025595 S00025596 S00025597 S00025598 S00025599 S00025600 S00025601 S00025602 S00025603 S00025604 S00025605 S00025606 S00025607 Factors Gender:male | Glycemic status:Normoglycemic | Neuropathy:Neuropathy Gender:female | Glycemic status:Diabetic | Neuropathy:no neuropathy Gender:male | Glycemic status:Normoglycemic | Neuropathy:no neuropathy Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy Gender:male | Glycemic status:Normoglycemic | Neuropathy:Neuropathy Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy Gender:male | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy Gender:male | Glycemic status:Normoglycemic | Neuropathy:no neuropathy Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy Gender:female | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy Gender:female | Glycemic status:Diabetic | Neuropathy:Neuropathy Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy Gender:female | Glycemic status:Diabetic | Neuropathy:no neuropathy Gender:female | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy Gender:male | Glycemic status:Diabetic | Neuropathy:no neuropathy Gender:female | Glycemic status:Diabetic | Neuropathy:Neuropathy Gender:male | Glycemic status:Diabetic | Neuropathy:Neuropathy Gender:male | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy Gender:male | Glycemic status:Pre-diabetic | Neuropathy:no neuropathy Gender:male | Glycemic status:Pre-diabetic | Neuropathy:Neuropathy 1-METHYLADENOSINE (M+CL)- 1879 1852 2267 2362 1803 1890 1114 2213 2836 2619 2569 2263 2185 2916 2490 2064 2478 2843 2780 4336 2003 2826 3045 2497 2350 1-METHYLURIC ACID (2M-H)- 5002 8146 6531 22085 2228 1806 48779 24927 7962 7884 14497 1-METHYLURIC ACID (M-H)- 94187 123556 30588 6172 62773 4897 7782 142492 282560 62101 71559 390502 247118 15178 24072 8673 28877 139113 141391 31589 37358 210301 21966 50879 1-METHYLXANTHINE (M-H)- 1261895 1014522 1147689 7554086 608944 43946 86670 573923 6473759 632917 407884 1109358 568299 2620923 75282 20995 70749 280595 273896 79229 40261 130520 28689 16:0 LYSO PC (M+CL)- 39103 25699 27389 27874 70381 29084 26583 25815 28055 32560 32069 38234 41203 40064 33461 35022 37078 40884 25698 25256 23482 124417 30183 58581 46235 7396 16:0-18:0 PC (M+CL)- 14966 11886 18248 11089 9733 16381 14148 21260 19326 15000 16701 11019 22085 14647 17683 20295 6130 16780 8985 9007 23433 25660 18:0 LYSO-PE (M-H)- 572905 360905 292532 332890 268089 200056 248788 223425 393822 323863 406185 448257 297457 283499 369078 401525 215270 286587 539977 769547 405351 492749 403272 545107 351748 340818 2-DEOXY-D-GLUCOSE (M+CL)- 771645 11040201 475379 4126796 25615 647209 628941 34067 812669 30816 861234 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 298269 332378 425348 482648 332226 474632 858992 874767 231396 702394 676571 535852 1036511 405941 378115 389954 877387 363744 721137 1549378 792726 595433 625161 635325 377834 514381 2-HYDROXYBUTYRIC ACID (M-H)- 162398 161251 236715 102511 158415 391135 523100 242148 152304 205559 191879 369084 430126 239573 140109 171300 547387 138033 276053 350904 328689 398271 337552 162255 195298 373665 2-METHYLMALEIC ACID (M-H)- 7542 10146 15729 8292 7976 15533 6141 16278 49102 12707 15240 10469 22741 23018 13828 11664 9879 16168 24367 8413 24:0 SM (D18:1/24:0) (M+CL)- 758265 1271092 1043782 931892 1266486 859807 905720 663687 286350 410635 361992 242312 284999 311497 250892 287178 244629 260439 326174 293305 438988 354972 322012 387720 389102 428235 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 11793 12506 23044 29137 13068 15940 14304 6632 4299 11960 15392 13166 20692 18768 18029 7012 27188 12635 15798 17295 36206 12040 13826 34164 18868 22959 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 302091 219796 214202 190679 324473 184727 202737 13749 272243 296148 349689 440369 349299 393364 235467 401984 319576 329848 225404 281349 452366 512254 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 2442565 1873723 2946661 2542751 2472244 3776176 3126798 3709595 1214780 3676506 3029679 2971503 3932456 2141471 1701049 3284131 4879518 3262484 3473075 3975199 5226042 3052517 2395833 3405041 3116298 4039401 3-METHYLXANTHINE (M-H)- 349199 260619 478715 1588116 153576 55653 19480 411262 1779431 261903 509478 823385 594273 1415550 8044 13616 10013 344778 101293 121543 100620 133947 18259 33697 4-METHYL-2-OXOPENTANOIC ACID (M-H)- 3814410 2653215 4489741 3761314 4113601 5298339 4884520 5374475 1886649 5248988 3987064 4471624 5416985 3396002 2461113 4115425 7075229 4581580 3798219 4987321 7126282 3786740 4233102 5060025 4104395 5317042 4-PYRIDOXIC ACID (M-H)- 501599 63209 650617 95380 89025 127653 85192 274605 178722 204329 246473 458786 185419 121969 246602 222159 202216 187401 174430 334019 311485 76969 165557 337453 401307 194904 5-HYDROXY OMEPRAZOLE (M-H)- 126667 ADIPIC ACID (M-H)- 65275 48356 21124 51691 30055 44961 26944 53151 12535 33708 41950 67737 49307 34479 54146 30164 29975 35231 32873 31166 42070 30456 26762 45676 55741 62296 ARACHIDONIC ACID (M-H)- 371145 331690 384118 376550 353446 503164 538191 280788 304637 384508 486541 564441 372516 531882 454170 469020 456431 429627 491473 411995 637112 328328 405322 496122 373974 502862 AZELAIC ACID (M-H)- 16502 17551 11487 16094 16296 17291 12725 22175 7678 17583 19472 16705 24220 15225 21893 17938 15053 15938 24024 16135 21509 10081 12664 13638 15181 19568 BILIVERDIN (M-H)- 9057 4379 12529 7023 6644 9984 13375 10549 3069 7840 8803 8293 7131 8817 5621 6361 11866 5725 3371 4017 18150 5707 6997 7094 7801 5786 CHOLIC ACID (M-H)- 7717 4491 6752 3118 8428 5587 11640 32675 101427 1514 CIS-11-EICOSENOIC ACID (M-H)- 4706 6133 3596 2935 2445 6178 7803 4511 2623 4892 3671 3170 6163 5811 5416 5778 2632 6997 14707 5531 6655 5564 4617 7421 4975 8175 CITRAMALIC ACID (M-H)- 14684 34118 44060 45421 21907 22827 45644 9376 6434 100511 50789 63795 113217 78382 48912 44447 70271 112274 155012 48963 33408 56008 60106 70263 147279 CITRIC ACID (M-H)- 2386530 4407692 1569578 2301101 2400111 1994971 2175484 1505088 2250396 3708093 2964140 2279679 2750245 2754731 3025349 4556379 3400346 2249592 6315930 2397203 1639998 2100064 2941575 3641018 2939569 2944564 CORTISOL (M+CL)- 35530 27831 29083 32987 30058 48329 51807 41677 11981 58375 50688 29969 64776 28923 67848 42497 53753 49930 60055 153192 47601 29156 21709 67010 30658 49232 CORTISONE (M+CL)- 17121 11423 17749 17172 17995 19169 26448 18322 5100 21420 18154 15671 24510 14923 9616 16386 29295 18266 22029 31292 22919 12347 7177 18543 16812 DEHYDROEPIANDROSTERONE SULFATE (M-H)- 390141 759468 1431812 471551 1003034 967703 488691 320543 46593 1106650 925954 1708266 966272 174772 119592 1909135 557524 876137 167549 508809 2201966 408850 728503 501769 932750 842683 DEOXYADENOSINE (M+CL)- 19727 15085 22320 15760 17375 33911 36434 25939 5572 18413 22120 26391 38498 17101 18773 20541 37963 18641 28010 27665 29891 33342 27701 11587 24260 30049 DEOXYCHOLIC ACID (M+CL)- 7402 2990 14473 2925 6476 15031 8998 4565 40264 4409 10095 5843 5919 5541 11562 24914 9056 32978 38875 12690 24908 5456 6487 14904 DEOXYCHOLIC ACID (M-H)- 22535 11928 55239 8317 19705 55442 29450 19841 124362 15895 33619 15711 7778 22757 39461 86296 33591 110548 102985 29389 87217 16303 6100 23072 53575 DEOXYURIDINE (M+CL)- 64093 61208 107680 48766 86480 146742 91971 128965 90329 64779 4365 71959 77319 64371 87024 113980 109831 71599 68325 200015 54586 81525 87907 127596 74848 DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M-H)- 31820 25138 16650 17782 11658 15367 14389 32566 24944 22135 16891 20125 27965 12604 15566 32913 27118 22648 42665 27615 17530 61301 32505 31015 31953 23690 DOCOSAHEXAENOIC ACID (M-H)- 372136 467481 1534387 753478 887207 1789133 1246481 542403 212839 399537 366052 744863 622036 657633 570699 405581 386871 214148 373792 458100 496126 224713 328785 428986 281048 436937 EPIBRASSINOLIDE [ISTD] (M+CL)- 430316 415455 424871 418682 418959 440695 477704 410817 101891 383158 395669 382546 392802 392025 406419 391729 381886 374583 404770 389527 425846 375791 379841 392750 370178 381904 ERUCIC ACID (M-H)- 3396 2249 1943 1721 4005 17511 3970 3207 1937 2228 2367 4617 7282 3444 3967 2708 2309 2948 2579 3371 2618 3314 3569 2411 3661 GALACTARIC ACID (M-H)- 9706 1521 16859 7406 14714 10166 6509 6844 66859 9604 8760 12139 8760 1405 2808 2277 3940 2444 2382 1957 7327 8926 GLUCOSE (M+CL)- 778616 838825 681487 856424 793149 998600 689922 775630 2362719 590994 724744 671339 648757 746194 820064 870784 715167 782548 227563 670370 781189 898211 794647 593020 577449 667854 GLYCOCHOLIC ACID (M-H)- 79192 25236 13957 1563 5078 6508 17014 8023 16360 20616 69312 11628 4536 13570 10153 19426 5945 12230 72332 26496 6674 10708 1929 26748 HEPTADECANOIC ACID (M-H)- 9468 8889 8939 6334 2025 12722 11104 5665 5885 7162 4603 5063 6798 6029 9997 8565 5541 11406 17386 8557 8031 8615 5927 7534 8245 7695 HIPPURIC ACID (M-H)- 109127 122977 248795 325504 334610 71525 28458 148946 40299 389553 860118 119628 34514 211213 563830 318075 178717 220468 62802 434121 93247 154783 98864 134456 177801 165054 HYODEOXYCHOLIC ACID (M-H)- 117837 117443 126026 101466 100420 151210 101917 102649 54483 98259 57905 67604 71338 68930 84448 90056 56650 121132 137695 97291 68775 75144 76846 125645 91821 75187 IBUPROFEN (M-H)- 2785 19066 1282150 IBUPROFEN CARBOXYLIC ACID (M-H)- 35940 1305552 ISOCITRIC ACID (M-H)- 7334876 1823925 6427847 6724907 5402069 4366457 6821507 5037968 319829 5118779 7295096 6207896 4149678 5004635 6167550 366315 6379837 5202873 397139 2742536 1525907 2172677 2223893 2344294 7399735 7525701 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 81921 63585 56314 65336 72599 58500 70542 71185 11373 66929 62990 69826 92694 58282 62109 95568 71267 72636 51433 65852 64909 64452 75136 80637 50902 62856 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 69441 59962 58454 71023 68974 64456 67544 72411 12547 56389 65501 85514 85754 72813 83103 86528 85848 76626 73985 81305 81932 75286 80031 80741 72949 85676 LAURIC ACID (M-H)- 1757 1759 1498 1424 1511 1899 1829 2680 3693 2783 2850 3193 3672 1693 2398 2908 8635 3368 4380 2487 1283 1742 2298 LINOLEIC ACID (M-H)- 205871 210472 186023 166801 208323 246811 239502 181227 97365 232056 209473 279820 174039 227531 383170 217300 122073 160020 241932 190720 275845 156895 157961 254328 198953 266977 MALIC ACID (M-H)- 85908 61781 53208 81445 37906 58112 78593 80840 147320 51165 80974 106398 84594 67107 82757 67915 98395 49742 35284 66851 81263 115967 76249 78956 16718 63411 MEVALONIC ACID (M-H)- 9804 8508 14107 14902 9161 19408 16006 16585 2274 16583 34266 20935 69291 20941 37427 22031 15983 42209 24905 28152 14583 38766 22915 16369 MYRISTIC ACID (M-H)- 11108 14560 16490 16512 7106 11206 11290 5777 3591 9924 5701 6586 5374 8342 12464 5594 5208 9133 14193 9020 10900 7699 5852 7119 4758 5979 MYRISTOLEIC ACID (M-H)- 3350 4613 5579 5635 2572 3715 20721 3350 7570 4324 5205 3027 5039 9763 2415 3140 2512 4478 3552 1889 2142 3167 3054 1569 3670 N-ACETYL-D-GLUCOSAMINE (M+CL)- 9007 8758 6751 14615 10173 13996 5820 12086 5886 7618 10846 10177 4550 10473 12831 13522 4741 6765 7367 9627 7002 9340 5694 6683 7432 N-ACETYL-L-ALANINE (M-H)- 235479 203065 164857 151133 125550 258205 201301 195055 80770 192451 209068 210670 208101 175720 212787 143584 237909 171231 218871 216376 236778 206137 183509 162276 256875 250134 N-ETHYLMALEIMIDE (M-H)- 16103 21505 8984 21365 7697 55599 15499 16251 7620 10364 13324 NAPROXEN (M-H)- 101866 8654 36075 525790 14642 NERVONIC ACID (M-H)- 4677 3011 2397 1707 1249 3031 4242 2703 1231 1586 1980 1264 2157 2511 2726 2650 2442 2377 2397 1725 3945 2433 3414 2345 2459 3484 OLEIC ACID (M-H)- 376083 418480 377893 313776 238798 514500 467615 351293 228580 343251 331348 368588 377957 436157 553574 434384 309332 409223 579263 414403 541676 393375 422112 493859 388994 618651 OXALOACETIC ACID (M-H)-[-H2O] 16298 18706 20151 5962 20555 23325 16856 17685 13492 7801 16175 14333 16212 13236 2878 13242 14707 25510 7666 14602 14163 11066 14758 PALMITIC ACID (M-H)- 37134 40038 33075 26759 17640 48557 41180 29759 18735 35197 24532 34001 36919 35807 53706 42063 30843 43506 63704 47118 54956 49466 42791 54107 36439 48234 PALMITOLEIC ACID (M-H)- 74624 70219 94719 102457 46456 58539 34036 35977 18055 52454 41367 42141 24112 53723 90376 33686 19760 29542 40082 36552 49951 40268 56511 51861 23164 28663 PANTOTHENIC ACID (M-H)- 12441 9930 24690 10970 16489 9704 20360 10996 12033 11678 29462 17136 13733 31496 20835 21511 16809 18468 21332 16587 13961 11392 19939 29907 23944 PHENYLALANINE (M-H)- 339427 300011 486272 403996 435041 358486 290248 452116 86022 469803 404782 479883 487070 424849 491157 413932 708696 536632 467564 412255 734626 243313 514578 416201 451448 347748 PHYTANIC ACID (M-H)- 5700 5377 4440 2425 2750 6463 4342 4277 2342 5885 6637 3031 6671 4653 5887 4385 2122 7358 17144 5523 5198 5990 3435 5577 3993 4685 RIBITOL (M+CL)- 220437 165501 152277 514075 229508 156048 249389 238829 127900 284363 311975 487805 214981 203702 237742 172471 203127 82093 115036 132576 159610 127940 112921 136945 138884 147582 RIBOFLAVIN (M+CL)- 1942 13851 1734 1029 3137 1179 1507 1926 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 4507 4206 4736 5703 6757 6514 6372 6125 1807 5072 2732 4488 6535 4598 10590 4886 2883 4036 7359 4188 SALICYLATE #2 (M-H)- 55755 23765 54173 174555 16830 1607665 514914 102783 718645 148846 20564 15073 80523 62900 362531 29778 217840 169861 17992 28740 10580 73445 6161336 160631 57054 SALICYLURIC ACID (M-H)- 3133 9386 48444 12431 28181 5267 1468 8165 5976 6926 146191 6460 STEARIC ACID (M-H)- 44075 46263 33603 24881 19570 61572 67680 25268 16602 28589 27301 23936 37207 31608 33965 57052 23994 51245 108713 38354 54737 51303 25545 50391 37259 42689 SUCCINIC ACID (M-H)- 222175 166451 152957 488473 221330 166028 226106 212739 113541 256432 281951 440650 191428 182161 225983 183997 137798 135094 119671 152284 179105 146485 134282 32236 180087 153760 THEOPHYLLINE (M-H)- 4180 90427 104356 7548 57536 2119 1407 13085 65625 219663 88362 22871 222864 151939 4555 44871 14088 148898 97880 52878 60265 80769 17496 THYROXINE (M-H)- 3246 3033 3088 2984 2869 3481 2313 3271 3754 3503 3407 4334 3692 4700 5054 4975 5447 6161 8999 5356 5822 4993 6392 5558 6992 TRANS-ACONITIC ACID (M-H)- 1067529 912158 1079305 1197888 815777 983086 1155445 1343925 1766580 1198172 1533484 1216647 1197598 1291001 913155 1936122 626723 967789 1032097 616172 1001271 776484 788080 1002756 1256781 TRYPTOPHAN (2M-H)- 117163 79113 87957 81684 108048 59452 87079 139800 18366 119085 147127 89773 218958 81139 73815 164961 149582 143467 54257 109155 123607 71520 107469 156553 70651 73605 TRYPTOPHAN (M-H)- 636394 468773 493172 472822 587575 385964 501402 694723 118083 610483 707816 505350 989841 466472 443075 827278 715493 715309 344689 569956 615618 436097 579198 770311 421670 448817 TYROSINE (M-H)- 31131 32859 37865 39164 29303 29805 37099 42913 22600 43537 45624 39867 62546 37206 44747 35901 46211 43166 46015 36737 30854 28891 40015 31990 36430 27750 URIC ACID (M-H)- 1573537 1390239 2009209 1639452 1543147 1865494 1625972 2085577 804371 1344087 1844922 1789519 1921706 1747105 1748460 1723959 1846002 1678766 1782592 1590678 2203761 971313 1827032 474693 1335959 1084052 URIDINE (M+CL)- 2943879 3520209 4551825 4537997 4419248 3676514 3083943 3599440 1148267 5027039 4737157 5209803 4169063 4203213 3296671 2954903 4482253 4962022 4052984 3478870 6556420 3597878 4789217 1909342 3837415 3254171 XANTHINE (M-H)- 177191 202018 218189 201051 141524 140422 197763 167611 66907 124265 261250 249025 205660 127263 174028 99024 165991 95517 103867 81677 101535 75103 70236 51306 48080 XANTHOSINE (M-H)- 9011 10950 12845 11776 15927 16536 12273 13895 12615 7961 10919 12230 11403 2818977 11136 ZEATIN [ISTD] (M+CL)- 528756 525256 506176 543602 530633 528722 526382 426866 160111 553149 477922 524394 529678 508077 499461 520041 521042 561228 521653 511367 525060 526784 534553 553423 513971 535387 ZEATIN [ISTD] (M-H)- 197455 205276 178244 212195 220647 219109 194083 166498 59399 187694 157391 185546 187055 174931 171346 182322 173533 198286 182030 161469 191760 190550 189846 166679 157614 184599 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1-METHYLADENOSINE (M+CL)- 281.1122 2.997 27476 1-METHYLURIC ACID (2M-H)- 182.0452 2.192 69726 1-METHYLURIC ACID (M-H)- 182.0436 2.184 69726 1-METHYLXANTHINE (M-H)- 166.0497 2.493 80220 16:0 LYSO PC (M+CL)- 495.3354 22.225 460602 16:0-18:0 PC (M+CL)- 761.6043 25.469 18631368 18:0 LYSO-PE (M-H)- 481.3198 22.659 9547068 2-DEOXY-D-GLUCOSE (M+CL)- 164.0691 0.692 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 118.063 3.497 853180 2-HYDROXYBUTYRIC ACID (M-H)- 104.0476 1.765 11266 2-METHYLMALEIC ACID (M-H)- 130.0267 1.845 643798 24:0 SM (D18:1/24:0) (M+CL)- 814.6935 27.832 44260127 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 182.0576 3.822 440177 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 162.0521 1.523 1662 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 130.0633 4.432 440877 3-METHYLXANTHINE (M-H)- 166.0499 2.429 70639 4-METHYL-2-OXOPENTANOIC ACID (M-H)- 130.0633 4.836 70 4-PYRIDOXIC ACID (M-H)- 183.0531 1.862 6723 5-HYDROXY OMEPRAZOLE (M-H)- 361.1108 12.32 119560 ADIPIC ACID (M-H)- 146.0581 3.593 196 ARACHIDONIC ACID (M-H)- 304.2417 22.705 444899 AZELAIC ACID (M-H)- 188.1048 10.82 2266 BILIVERDIN (M-H)- 582.2496 18.538 5280353 CHOLIC ACID (M-H)- 408.2881 20.486 221493 CIS-11-EICOSENOIC ACID (M-H)- 310.2879 23.265 5282768 CITRAMALIC ACID (M-H)- 148.037 1.401 441696 CITRIC ACID (M-H)- 192.0271 1.021 311 CORTISOL (M+CL)- 362.2108 13.924 5754 CORTISONE (M+CL)- 360.1946 13.503 222786 DEHYDROEPIANDROSTERONE SULFATE (M-H)- 368.1673 15.47 12594 DEOXYADENOSINE (M+CL)- 251.1011 1.783 13730 DEOXYCHOLIC ACID (M+CL)- 392.2934 21.752 222528 DEOXYCHOLIC ACID (M-H)- 392.2939 21.753 222528 DEOXYURIDINE (M+CL)- 228.0743 1.55 13712 DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M-H)- 691.5161 24.649 445468 DOCOSAHEXAENOIC ACID (M-H)- 328.242 22.698 445580 EPIBRASSINOLIDE [ISTD] (M+CL)- 480.3466 19.934 115196 ERUCIC ACID (M-H)- 338.3196 23.675 5281116 GALACTARIC ACID (M-H)- 210.0373 0.793 3037582 GLUCOSE (M+CL)- 180.0642 0.645 5793 GLYCOCHOLIC ACID (M-H)- 465.3101 18.994 10140 HEPTADECANOIC ACID (M-H)- 270.256 23.009 10465 HIPPURIC ACID (M-H)- 179.0583 4.826 464 HYODEOXYCHOLIC ACID (M-H)- 392.2969 22.862 5283820 IBUPROFEN (M-H)- 206.1307 18.951 114864 IBUPROFEN CARBOXYLIC ACID (M-H)- 236.1052 13.084 10444113 ISOCITRIC ACID (M-H)- 192.0266 0.771 5318532 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.0845 3.565 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0445 5.33 227 LAURIC ACID (M-H)- 200.1775 21.781 3893 LINOLEIC ACID (M-H)- 280.2416 22.719 5280450 MALIC ACID (M-H)- 134.0208 0.802 222656 MEVALONIC ACID (M-H)- 148.0722 1.557 439230 MYRISTIC ACID (M-H)- 228.2091 22.454 11005 MYRISTOLEIC ACID (M-H)- 226.1934 22.073 5281119 N-ACETYL-D-GLUCOSAMINE (M+CL)- 221.0918 0.649 446101 N-ACETYL-L-ALANINE (M-H)- 131.0578 1.489 88064 N-ETHYLMALEIMIDE (M-H)- 125.0474 3.428 4362 NAPROXEN (M-H)- 230.0944 15.814 156391 NERVONIC ACID (M-H)- 366.3512 24.203 5281120 OLEIC ACID (M-H)- 282.2572 22.922 445639 OXALOACETIC ACID (M-H)-[-H2O] 132.0034 0.534 970 PALMITIC ACID (M-H)- 256.2413 22.842 985 PALMITOLEIC ACID (M-H)- 254.2253 22.581 445638 PANTOTHENIC ACID (M-H)- 219.1108 3.295 6613 PHENYLALANINE (M-H)- 165.0786 2.468 6140 PHYTANIC ACID (M-H)- 312.3019 23.275 10380830 RIBITOL (M+CL)- 152.0667 0.638 94154 RIBOFLAVIN (M+CL)- 376.1397 7.66 493570 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 384.1183 1.49 439155 SALICYLATE #2 (M-H)- 138.0316 8.295 338 SALICYLURIC ACID (M-H)- 195.053 6.266 10253 STEARIC ACID (M-H)- 284.2726 23.187 5281 SUCCINIC ACID (M-H)- 118.0263 1.31 1110 THEOPHYLLINE (M-H)- 180.0646 4.438 2153 THYROXINE (M-H)- 776.686 16.238 5819 TRANS-ACONITIC ACID (M-H)- 174.0163 1.198 444212 TRYPTOPHAN (2M-H)- 204.088 3.565 6305 TRYPTOPHAN (M-H)- 204.0901 3.565 6305 TYROSINE (M-H)- 181.0727 1.29 6057 URIC ACID (M-H)- 168.028 0.95 1175 URIDINE (M+CL)- 244.0704 1.329 6029 XANTHINE (M-H)- 152.0331 1.27 1188 XANTHOSINE (M-H)- 284.077 2.394 64959 ZEATIN [ISTD] (M+CL)- 219.1127 3.839 449093 ZEATIN [ISTD] (M-H)- 219.1123 3.839 449093 METABOLITES_END #END