#METABOLOMICS WORKBENCH amitch_20180111_102002 DATATRACK_ID:1294 STUDY_ID:ST000919 ANALYSIS_ID:AN001507 PROJECT_ID:PR000635 VERSION 1 CREATED_ON January 18, 2018, 11:11 pm #PROJECT PR:PROJECT_TITLE Investigating Eicosanoids Implications on the Blood Pressure Response to PR:PROJECT_TITLE Thiazide Diuretics PR:PROJECT_TYPE Blood pressure response to hydrochlorthiazide PR:PROJECT_SUMMARY Identify eicosanoids significantly associated with the blood pressure response PR:PROJECT_SUMMARY to hydrochlorothiazide PR:INSTITUTE University of Florida PR:DEPARTMENT Pharmacotherapy and Translational Research PR:LAST_NAME Shahin PR:FIRST_NAME Mohamed PR:ADDRESS 1600 SW Archer RD, Medical Science Building, Rm#PG-31 PR:EMAIL mhossam@cop.ufl.edu PR:PHONE 352-273-6405 #STUDY ST:STUDY_TITLE Investigating Eicosanoids Implications on the Blood Pressure Response to ST:STUDY_TITLE Thiazide Diuretics ST:STUDY_TYPE Blood pressure response to hydrochlorthiazide ST:STUDY_SUMMARY Identify eicosanoids significantly associated with the blood pressure response ST:STUDY_SUMMARY to hydrochlorothiazide ST:INSTITUTE University of Florida ST:DEPARTMENT Pharmacotherapy and Translational Research ST:LAST_NAME Shahin ST:FIRST_NAME Mohamed ST:ADDRESS 1600 SW Archer RD, Medical Science Building, Rm#PG-31 ST:EMAIL mhossam@cop.ufl.edu ST:PHONE 352-273-6405 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 140 ST:STUDY_COMMENTS 140 (70 subjects per group) #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 EIC83 PE0109 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC42 PE0133 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC71 PE0160 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC79 PE0248 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC22 PE0327 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC63 PE0475 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC61 PE0501 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC39 PE0511 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC131 PF0001 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC62 PF0026 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC17 PF0034 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC90 PF0043 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC54 PF0064 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC122 PF0082 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC30 PF0087 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC132 PF0120 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC105 PF0123 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC76 PF0125 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC32 PF0137 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC46 PF0176 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC48 PF0178 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC125 PF0226 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC130 PF0227 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC29 PF0244 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC66 PF0265 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC72 PF0280 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC74 PF0292 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC21 PF0307 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC5 PF0310 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC28 PF0313 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC57 PF0323 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC33 PF0334 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC94 PF0336 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC18 PF0379 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC9 PF0380 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC36 PF0400 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC140 PF0427 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC107 PF0454 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC92 PF0456 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC70 PF0457 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC31 PF0459 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC69 PF0475 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC115 PF0490 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC81 PF0513 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC73 PF0520 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC75 PF0533 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC95 PF0573 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC126 PF0574 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC78 PF0576 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC135 PF0585 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC108 PF0597 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC52 PF0617 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC37 PF0623 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC59 PR0006 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC27 PR0019 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC3 PR0030 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC65 PR0046 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC38 PR0050 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC113 PR0051 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC50 PR0055 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC25 PR0059 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC117 PR0060 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC114 PR0061 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC96 PR0067 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC133 PR0068 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC67 PR0075 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC121 PR0078 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC41 PR0079 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC134 PR0080 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC110 PR0081 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC12 PR0086 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC111 PR0092 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC6 PR0106 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC8 PR0113 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC44 PR0114 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC99 PR0119 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC102 PR0122 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC120 PR0129 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC13 PR0146 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC116 PR0159 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC128 PR0163 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC139 PR0169 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC60 PR0171 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC127 PR0175 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC19 PR0183 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC104 PR0184 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC88 PR0187 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC53 PR0198 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC97 PR0202 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC80 PR0206 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC10 PR0230 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC82 PR0232 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC26 PR0240 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC4 PR0242 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC23 PR0262 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC55 PR0281 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC24 PR0288 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC51 PR0293 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC7 PR0294 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC40 PR0307 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC20 PR0310 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC112 PR0313 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC85 PR0319 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC93 PR0326 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC123 PR0339 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC43 PR0346 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC103 PR0369 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC64 PR0401 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC98 PR0433 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC77 PR0443 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC47 PR0452 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC129 PR0457 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC35 PR0475 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC136 PR0480 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC137 PR0490 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC11 PR0496 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC106 PR0502 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC2 PR0504 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC16 PR0510 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC89 PR0542 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC56 PR0559 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC34 PR0560 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC109 PR0566 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC15 PR0572 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC14 PR0575 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC68 PR0583 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC87 PR0585 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC119 PR0592 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC84 PR0599 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC45 PR0601 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC124 PR0625 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC100 PR0654 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC101 PR0674 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC58 PR0675 Response:R | Gender:Male SUBJECT_SAMPLE_FACTORS EIC1 PR0682 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC91 PR0686 Response:NR | Gender:Male SUBJECT_SAMPLE_FACTORS EIC49 PR0698 Response:R | Gender:Female SUBJECT_SAMPLE_FACTORS EIC86 PR0700 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC118 PR0703 Response:NR | Gender:Female SUBJECT_SAMPLE_FACTORS EIC138 PR0704 Response:NR | Gender:Male #COLLECTION CO:COLLECTION_SUMMARY Fasting plasma samples were collected at baseline (before hydrochlorothiazide) CO:SAMPLE_TYPE Plasma #TREATMENT TR:TREATMENT_SUMMARY No treatment was given to any of the patients at the time of sample collection. TR:TREATMENT_SUMMARY Samples were collected before hydrochlorothiazide treatment. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY None (See files) SP:SAMPLEPREP_PROTOCOL_FILENAME Appendix_A_-_Internal_Standard_Prep_GLCMS.pdf;GMetabolomics_LCMS_Protocol_092117.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm, 2um) CH:FLOW_RATE 350 ul/min CH:METHODS_FILENAME GMetabolomics_LCMS_Protocol_092117.pdf CH:SOLVENT_A 0.1% Formic Acid in Water CH:SOLVENT_B Acetonitrile #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_RESULTS_FILE ST000919_AN001507_Results.txt UNITS:Peak Height #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Height MS_METABOLITE_DATA_START Samples PR0682 PR0504 PR0030 PR0242 PF0310 PR0106 PR0294 PR0113 PF0380 PR0230 PR0496 PR0086 PR0146 PR0575 PR0572 PR0510 PF0034 PF0379 PR0183 PR0310 PE0327 PR0262 PR0288 PR0059 PR0240 PR0019 PF0313 PF0244 PF0087 PF0459 PF0137 PF0334 PR0560 PR0475 PF0400 PF0623 PR0050 PE0511 PR0307 PR0079 PE0133 PR0346 PR0114 PR0601 PF0176 PR0452 PF0178 PR0698 PR0055 PR0293 PF0617 PR0198 PF0064 PR0281 PR0559 PF0323 PR0675 PR0006 PR0171 PE0501 PF0026 PE0475 PR0401 PR0046 PF0265 PR0075 PR0583 PF0475 PF0457 PE0160 PF0280 PF0520 PF0292 PF0533 PF0125 PR0443 PF0576 PE0248 PR0206 PF0513 PR0232 PE0109 PR0599 PR0319 PR0700 PR0585 PR0187 PR0542 PF0043 PR0686 PF0456 PR0326 PF0336 PF0573 PR0067 PR0202 PR0433 PR0119 PR0654 PR0674 PR0122 PR0369 PR0184 PF0123 PR0502 PF0454 PF0597 PR0566 PR0081 PR0092 PR0313 PR0051 PR0061 PF0490 PR0159 PR0060 PR0703 PR0592 PR0129 PR0078 PF0082 PR0339 PR0625 PF0226 PF0574 PR0175 PR0163 PR0457 PF0227 PF0001 PF0120 PR0068 PR0080 PF0585 PR0480 PR0490 PR0704 PR0169 PF0427 Factors Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Female Response:R | Gender:Female Response:R | Gender:Male Response:R | Gender:Male Response:R | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female Response:NR | Gender:Male Response:NR | Gender:Male Response:NR | Gender:Female 18-HEPE 5086 8934 12518 5781 3644 4779 44040 11807 9950 18334 6140 16069 359835 17033 21910 17038 24701 11800 24917 10950 28211 17856 7806 31756 10229 30677 12316 15872 13312 31689 9740 2927 15428 2658 18080 8871 9212 4188 19599 12471 31616 22383 4393 24304 8620 10267 5973 4369 7466 16951 3524 4295 7181 27072 2228 38037 5333 3136 5840 4119 8181 4235 11039 5771 22669 11216 13339 28918 15901 8500 12469 12425 52850 194766 12837 14882 25298 4388 7324 3654 11538 61256 17643 16672 7437 11170 5257 77790 5999 5888 14689 5973 9951 0 24731 3754 28105 6901 3488 4120 21829 4002 9108 5716 3163 3540 6126 10924 16057 2749 12648 15695 11525 20359 12844 2468 3104 11496 9882 7064 13177 4156 14363 19927 6539 16186 5157 12132 3783 53068 5096 11638 0 0 17736 9307 2988 13649 4261 2,4-Dinitrophenol (herbicide) 33666 20449 63058 87828 58601 35134 33780 35859 56782 64683 41445 55039 10375 21897 51464 27688 87575 87225 43991 26923 46817 51068 59076 41248 54724 31941 34786 49080 58747 50681 81336 38082 44023 71378 43503 79361 45759 20943 14470 48360 102534 62690 50544 47163 24310 40660 59787 53691 36459 48003 27424 48039 29150 36544 36940 23567 45328 1536943 28623 78397 43420 46489 48651 121178 63512 42954 63394 34942 64543 51900 100869 35370 33316 37204 47983 30359 16500000 62508 46736 25807 89980 90231 67293 79393 43198 40059 60899 82875 144460 43058 57957 22955 29760 42052 54733 26529 46577 22227 15749 34460 18305 28287 50601 38377 30911 24181 32994 69640 76046 24577 22192 71373 57650 30291 49928 30992 33735 38433 29413 41289 59861 37129 27063 25493 49553 41450 50031 30859 44595 23288 49382 38464 20824 31278 30746 41008 34398 89856 43989 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID 313493 158806 230132 429891 331949 130772 192635 330509 315812 146564 448315 617244 177819 515108 92305 187785 212023 168026 145704 266393 107392 1618205 327364 185713 285789 171246 558126 102463 348714 763162 141618 601084 368471 307984 57950 511926 90269 344807 243329 93060 377841 668948 166959 97967 309236 58287 378345 309715 499597 898345 343403 217228 268986 256765 348196 644866 280784 342200 453706 95465 147719 130466 273799 771408 361975 1007709 650441 390250 174624 426287 216663 175124 105716 144667 198764 401987 190818 296984 253296 129411 75888 205688 678918 428371 647891 425949 870853 191610 247371 560203 339160 124941 777694 295748 310340 300741 550874 130318 175577 631288 200805 785667 565658 117431 136294 578718 814036 323152 118534 336288 321829 205239 3324282 354683 494026 416138 277794 483943 222932 285818 127173 119860 165716 326214 207680 186819 421086 566610 82051 463439 150470 117776 96468 339326 366127 463006 235990 363109 238327 2-Hydroxyhippuric acid 662660 785630 16500000 8161657 1960672 1058130 1464312 1764142 2074516 3802304 1410475 1120280 1618906 2540530 1179415 5849983 1486220 1842732 3688237 2852420 1313226 1436229 708421 1527485 1769607 6837751 1182398 1108464 6466436 1410011 2193213 1428606 1387112 1819577 1362970 7891309 1279677 7479624 607982 613918 2015228 1620717 694630 2516982 838780 1177735 1836626 1990729 7630208 1370615 2726106 930880 1250495 1531585 1461584 805024 1851696 1923598 646691 1032128 5658938 877761 6515289 2235894 888004 2136202 1690220 1072895 1722114 4517176 788565 1487717 1728724 8507402 2112745 3098603 2132172 10700000 1556427 1172621 5816294 1682866 2038721 1004093 4008294 1278590 6331754 2081709 1651380 3179242 1405895 964845 1105466 6447774 2130666 1860434 2900470 3867344 1618268 2651412 2571936 1807258 13500000 1377114 966920 1564270 2482963 2363412 829508 1142947 2342870 1212512 632234 1747062 7408949 2955830 3782269 1118785 814311 982771 742390 4546992 557299 1068625 1801207 3259641 14500000 358807 1554290 3586214 2706827 1072868 1098731 1668942 359223 3020385 850562 1451270 14400000 3-(2-HYDROXYPHENYL)PROPANOATE 7138372 6156417 25300000 9703044 6844225 6732904 8568231 6640454 8361077 5075926 8920552 9876633 6422188 10900000 7816646 3468609 6673572 4748951 6530377 11700000 5850913 10400000 5000347 7173330 7003297 9075040 7325349 4321431 6000393 7386389 7675572 7604311 9031311 6623888 6080537 10700000 3127703 7687065 8469834 6515666 5699075 12200000 5749025 9594752 4362988 3334250 5883232 5260027 16900000 11700000 9297600 3934429 14700000 6079673 8561733 7508020 8486399 5969308 6658252 10400000 12100000 9379291 8031324 10400000 4404352 8153759 10800000 4429585 16400000 5665224 4862405 14500000 2415279 19200000 7138874 5592432 8147544 9047154 5082008 4978862 18700000 5130268 7744643 7904129 9470547 6090411 10400000 10400000 8069557 8438493 7365416 4798925 7391990 21500000 10900000 6784818 8115863 7082536 4175026 10400000 4418740 9585331 16400000 6576706 3352981 8502074 9816947 4608048 6460662 6668518 6670264 10700000 22600000 7040421 18400000 4972008 2976233 6427393 3935226 6564018 7636593 7145687 6524618 4269814 5145793 4570889 6870043 7082008 7215598 11900000 19000000 4409254 2215722 7794351 2951387 5482477 5411009 5936120 15700000 3-(4-HYDROXYPHENYL)LACTATE 89723 20040 141951 365481 66947 15326 44373 77887 74065 44242 28164 40973 18466 33648 20527 451926 101687 133078 18772 43463 16579 58223 28462 15666 64961 26331 39768 44550 335931 99256 65182 23482 20571 54892 56675 363739 69872 527737 20908 17782 55770 34988 25590 150881 12538 24277 25295 59984 98181 83807 61186 36217 33464 26206 173537 35199 23570 81799 23380 32112 316018 69114 32892 75121 15947 38402 151601 16556 40765 27004 37900 127705 17113 40086 120595 25161 31338 194649 43996 48181 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SUCCINATE 23100000 10600000 26000000 15300000 32000000 20600000 60500000 18200000 32700000 18000000 22800000 22800000 15300000 28100000 16400000 32000000 14900000 21500000 27200000 18700000 17800000 27400000 19700000 21200000 15700000 16900000 31400000 16500000 15900000 18000000 49800000 17700000 19400000 19700000 19100000 18200000 15500000 13000000 28100000 20900000 17100000 28100000 18200000 28500000 13100000 14500000 17400000 17200000 17400000 34800000 14300000 15400000 15900000 16200000 9612915 10000000 15700000 13800000 12800000 16200000 6830671 10900000 11200000 12400000 12000000 15700000 12200000 8347666 10900000 11800000 8565263 14100000 7635622 25900000 7088280 9589959 15100000 9446433 11700000 15800000 20300000 13300000 9228869 21200000 12500000 6595274 16100000 9988168 10100000 17200000 7019912 14200000 13500000 9020993 12700000 20400000 11500000 22800000 10900000 13600000 12300000 15900000 25100000 13700000 12100000 11500000 12800000 11700000 22100000 12400000 11800000 13600000 21200000 10700000 14300000 7339572 7092404 10100000 8308173 12600000 11600000 16000000 5653760 11600000 7798094 10000000 11700000 6310981 7825196 12000000 10800000 5204761 3728192 7790063 5692633 12800000 5623491 9122785 9085203 SUCCINIC ACID-13C4 4084095 2177765 2707351 3466986 3692618 4389321 3764986 3708371 5168830 2880811 3764507 3228100 2464242 3631722 3510140 3895764 2605287 3009495 3339963 3334262 4264551 4809113 5048582 4007369 3373136 2616651 4971106 2960845 3148312 3144665 2701015 3339418 3468388 3659821 4578514 4936196 3585387 3085233 4587187 3235382 3700227 4515998 3832703 4009180 2225623 2542240 3253233 3812884 3730804 3576910 3522831 2990186 3591471 2867411 2771285 2150854 2820334 2053478 2801339 4046488 3367311 3401977 2721690 3703960 2580837 2596052 3042575 2197424 2858741 2941632 2863224 3411184 2068931 2967683 2983827 3063214 4116884 2233737 2365676 3455033 4221120 3125856 3157296 3687531 3480199 2433566 2703473 3797117 2797667 3572682 2740379 2099064 3877510 3075626 3702179 8230711 2626255 1793576 2333133 3751092 3433186 2748532 3518254 3690340 3874231 3761543 3336818 2679024 3525498 2986236 2710921 2944088 3144816 2843801 3171170 2330043 2350586 2930308 2183132 3443188 2469590 2739987 1651142 2856785 2727902 2000185 3090077 1363620 2546636 2522223 3122469 1854692 1373517 2126475 1815291 3221849 1979993 1804882 3535610 Sulfoacetaldehyde 279504 566556 308664 138700 166481 437064 374272 123680 343089 298495 347685 186246 225431 427932 606883 259035 259527 164921 346040 315531 293682 640445 335161 245399 319748 399675 173450 263815 258122 201224 252382 193612 367458 296187 322821 352346 258754 193663 323816 247661 276095 126934 161626 266166 100819 155909 159908 304118 265677 143339 127403 376709 349485 198849 231941 114956 273547 137789 129951 223922 166027 334807 170955 194386 118920 168205 185605 168762 202676 127547 175267 219133 106945 172824 108332 129037 212156 171122 107257 224489 185276 103336 160450 184280 338516 121885 141087 204927 292081 168335 198641 92492 193705 209858 210136 145696 172327 225475 206095 342439 205776 216265 175475 150292 116236 137471 264296 172941 150327 187579 215268 138156 170826 182681 248002 146807 255014 360272 136138 213312 123178 287835 125210 146166 279610 162833 105598 81194 96911 101470 218617 190478 224878 289772 121311 134047 230307 124921 282065 TARTARIC ACID 496881 1668678 454493 697674 536230 894466 872626 459972 961640 364893 656648 275070 354726 775862 966931 640874 803363 461685 436834 303056 517833 822404 790564 773929 605069 801621 340087 389925 586206 292863 563311 518281 641070 630135 308926 442711 462451 602940 531996 499806 451320 596471 368954 395150 317233 619985 509687 979084 1066256 835347 843952 947676 1330210 657071 474223 273260 674381 531297 401146 460624 1890793 522704 708882 540653 364221 883039 588779 346845 728768 571952 575032 341970 406640 505178 521038 476164 393205 500615 448932 313435 675720 547763 589689 543039 568546 588862 400623 773735 609000 503571 520476 377870 223381 351643 676197 513916 562235 411416 608451 533153 976050 583485 771926 556090 434317 572026 392022 316015 840589 747072 415690 463783 574174 473166 619385 243064 556546 1016620 497123 720909 483548 659942 298578 359725 415772 484425 548427 450267 658574 241648 437083 298864 355387 345180 372898 594530 310216 617810 667493 TAURINE 5477637 3511551 4942227 3843409 5674134 5874104 5832681 4683418 7947747 4642461 4556781 3335463 4718998 6828904 4758112 5960428 6174766 3385124 4685874 5414241 4759511 4582493 5780613 4925210 5790139 4271410 4126082 4056994 4423524 5695931 6241688 4613820 4311437 5668499 6451416 7308989 5532725 5277563 3788333 3918337 7555618 4668154 4878140 4236817 4860468 7335901 6403563 7517967 5481477 4469838 4022066 5350819 4661449 4250949 4253751 15500000 6934632 4017593 3475971 4420379 4251510 32000000 4935861 3586068 5109395 4873855 5521763 11800000 7982676 5779658 4343630 5043718 4241991 22400000 4767352 5142870 8476864 4181989 3330341 4053515 4428654 8952160 5655013 4380956 3315687 4072991 3525529 6708103 6385489 3999684 3945243 4025179 5487700 4969004 4461675 4057823 4904109 4413172 2685238 6292663 5711973 5777585 3941829 4692922 5209183 4910060 3877388 5540762 5956924 5110681 3829728 4359024 6213760 7781726 4881618 2992416 4850574 6653722 4633703 5570625 6512836 4258321 3628378 5395184 6561310 4143777 2669151 3997990 4403403 8543555 4399736 4312724 3183042 3967873 3189244 4332264 3425823 5772095 7941498 Taurochenodesoxycholic acid (T-CDCA) 131592 153255 1264977 298462 366400 275949 1319614 264002 531292 64833 37279 1042441 214610 582405 386759 124366 187021 342158 255118 1058514 702199 247035 75589 240761 77448 749648 419497 134641 547578 318632 1254588 218125 373473 697926 136269 680020 452564 129461 1020046 1184411 199013 1251068 441296 2130865 142613 267804 769677 588893 1264243 1038571 544328 625373 271275 270018 516561 2817794 661515 272182 236512 129741 1260429 611387 792810 156702 823247 774307 403644 90962 108444 80725 268847 648812 1095672 824917 260749 6884803 45908 114432 90201 145794 70186 378372 272510 446001 510355 566426 1736301 321254 140150 553198 2115286 262567 2518418 400993 7479565 446474 1031416 945112 164035 1321889 559202 1101659 1447703 202090 1343418 108824 988705 100121 419919 1118604 4005166 185707 2277807 542069 463003 347502 198801 1938800 90722 384686 1118125 1010053 441728 877827 212834 740869 229193 123042 567976 958143 1697812 115718 366384 1245796 71161 278467 470483 2132888 431870 Taurocholic acid (TCA) 106630 94721 2229528 149852 240429 182052 1354110 91848 591762 19785 28020 505846 125846 245690 500730 118024 91417 258835 64905 554496 235467 96666 68055 126582 31268 483093 216435 70134 319780 623308 435623 103824 98941 189754 56018 221022 185801 70515 374976 465318 184439 1011920 388592 742578 102032 253723 496720 197473 403563 845309 133215 603062 123125 38714 92554 874669 662117 142379 559401 81166 507334 904278 515219 150950 358999 866962 184392 180936 53734 62386 164284 373513 620967 458363 193893 3304521 32140 12894 52615 88475 98676 238066 346036 364695 180815 148888 1413347 275904 77364 265348 1608489 90947 1278399 623568 4225317 411646 321885 357322 55707 893185 303087 741206 1359921 128271 531826 74020 735738 151436 288783 1163335 1732708 102097 772101 185199 193670 245155 91179 810616 63247 415207 1032314 1027980 398206 701344 56475 401696 149558 82522 391115 506982 362614 31843 62180 1224728 51016 1088346 594636 2526581 712550 Tauroursodeoxycholic acid (T-UDCA) 50963 53359 171900 31445 74838 39085 119422 17268 113951 3459 13110 171363 55534 208000 88941 119943 52917 99951 25750 91268 127123 103455 13964 55609 6861 61589 47406 16804 59680 25535 44198 21698 51816 53043 63384 536627 39794 9671 73777 111811 75411 49774 242196 137768 38294 67694 40627 129640 989292 39665 30853 176049 36721 30585 252779 476138 111413 82043 81941 15251 142416 47989 64259 96210 28793 215052 51179 16933 29890 2927 40300 309033 478641 73648 78845 1013631 15222 56932 15069 21089 31404 43289 30692 31224 58301 68486 48850 29628 17672 26751 795913 181243 348783 205079 221492 113307 29204 215810 12180 998637 38809 77333 83780 45511 135144 59578 59400 78151 23082 37557 312366 22093 247418 22341 54516 62447 21716 163423 24710 105161 65976 17505 33000 23833 14699 46017 19002 36288 57689 52836 280496 19641 16630 68584 19507 145576 48234 95355 271629 Testosterone sulfate 22600000 94400000 42700000 86800000 143000000 65400000 57600000 45800000 49700000 38800000 108000000 40700000 113000000 19900000 161000000 15800000 93500000 55400000 56100000 58700000 98700000 132000000 55700000 23300000 11000000 28700000 10600000 75400000 67500000 46300000 16200000 11400000 37600000 88700000 84000000 22200000 18700000 25200000 35800000 65000000 23300000 39500000 180000000 48800000 24000000 6766142 11900000 25000000 11200000 26100000 1740277 20100000 61000000 36900000 39500000 7650367 124000000 15200000 27700000 43800000 51300000 52600000 31500000 80200000 37600000 15100000 138000000 10500000 21300000 50400000 29500000 9538804 6481470 71800000 50400000 30900000 54100000 5538873 34400000 5161488 11300000 24500000 57900000 26900000 19800000 62600000 41900000 60900000 32500000 51900000 160000000 24400000 21900000 246000000 46500000 23700000 15700000 16200000 7291492 45600000 23900000 11200000 77300000 21000000 41100000 46300000 82000000 33600000 31600000 5594739 36100000 42400000 185000000 15700000 48700000 17600000 8427219 27800000 53200000 25200000 16600000 45300000 73800000 17600000 200000000 36800000 58400000 37800000 12900000 40400000 17300000 23800000 9928179 23000000 61000000 87400000 21400000 28700000 32200000 THREONINE/HOMOSERINE 11700000 15700000 9150420 15300000 15100000 10500000 12600000 13600000 13900000 7601632 16200000 10700000 9279334 13100000 15100000 17100000 12800000 7670657 9105241 14800000 14700000 13400000 12700000 12100000 13900000 11300000 18600000 10700000 12300000 9388018 19200000 13200000 13500000 14400000 14800000 19400000 10100000 7966485 16100000 13900000 20600000 20800000 10600000 15200000 8682575 7909069 13100000 11800000 18000000 10600000 10500000 14900000 12100000 18100000 7386328 9027624 19000000 15400000 9924221 17000000 12200000 9030508 13300000 14200000 8497271 18500000 11400000 9225833 14100000 16300000 9814355 13900000 6026381 13500000 11700000 8494821 10500000 12100000 8899551 8170762 10900000 16500000 14900000 13100000 11100000 10100000 17600000 16500000 13500000 20300000 18500000 6902802 20300000 14600000 18900000 16100000 13800000 10700000 17500000 12800000 14800000 15300000 13400000 10700000 11400000 9537489 10200000 15200000 13200000 8036210 12100000 10300000 20600000 8875215 10800000 11600000 10100000 15000000 17100000 12300000 7269406 11500000 10200000 12700000 24300000 17200000 13800000 9516290 11700000 15000000 15800000 8961355 8963252 11700000 7669553 18600000 8662343 13400000 8742662 Tryptophan 58200000 79200000 97700000 98200000 121000000 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83700000 144000000 106000000 95200000 58300000 62300000 95500000 87300000 118000000 75000000 84900000 69900000 85500000 77800000 82900000 89700000 95000000 77100000 72100000 77400000 63800000 50800000 40700000 54500000 124000000 55900000 81600000 94000000 URATE 144000000 128000000 149000000 198000000 207000000 201000000 195000000 176000000 220000000 163000000 175000000 142000000 132000000 195000000 197000000 158000000 195000000 159000000 167000000 170000000 202000000 199000000 203000000 175000000 160000000 134000000 164000000 150000000 171000000 149000000 158000000 151000000 157000000 167000000 143000000 206000000 122000000 157000000 183000000 166000000 192000000 201000000 161000000 203000000 122000000 143000000 164000000 182000000 195000000 213000000 179000000 166000000 205000000 169000000 142000000 135000000 180000000 125000000 169000000 194000000 187000000 169000000 161000000 223000000 143000000 167000000 180000000 141000000 160000000 179000000 176000000 181000000 115000000 201000000 162000000 163000000 200000000 129000000 131000000 151000000 191000000 163000000 174000000 198000000 189000000 142000000 170000000 204000000 188000000 192000000 182000000 133000000 128000000 187000000 207000000 162000000 154000000 130000000 120000000 196000000 166000000 140000000 211000000 177000000 162000000 181000000 176000000 145000000 204000000 145000000 144000000 154000000 198000000 170000000 177000000 128000000 121000000 177000000 158000000 194000000 178000000 167000000 117000000 158000000 197000000 138000000 156000000 145000000 140000000 140000000 175000000 106000000 85900000 127000000 129000000 191000000 130000000 166000000 193000000 URIDINE 4417838 9397442 13100000 12300000 13000000 10500000 10000000 10000000 18300000 9512590 11400000 8749275 14200000 16100000 14900000 8913265 14000000 12400000 12200000 10300000 15000000 11700000 13600000 11800000 11900000 12500000 7373179 8819452 9795448 10100000 8863769 11500000 11900000 12600000 13100000 10100000 7596669 11100000 11000000 11300000 9652738 9839126 6505683 6990132 7082365 10000000 11500000 12700000 15500000 11100000 10500000 10700000 21300000 10200000 8106442 7862715 8453966 7654577 10800000 11400000 11300000 14800000 13900000 14200000 9505209 9684148 13900000 7513543 10300000 12500000 12300000 14300000 5304547 12300000 11600000 12600000 15100000 10100000 9735439 7195283 13000000 15000000 13300000 15900000 12900000 13700000 8427869 11700000 13100000 13800000 9525610 8758445 4591167 13200000 7982629 10100000 11200000 10600000 8492606 13900000 15900000 6559344 15300000 12900000 9461892 13000000 9128930 9812281 15900000 12800000 10100000 10100000 11700000 9883865 12300000 6394646 7740625 5824082 9787008 14400000 6671487 13000000 7077868 13300000 9292961 5314583 10900000 8322669 8073155 6354547 17400000 7066368 3667566 6293833 5419476 14000000 7814597 6598778 9953343 Ursodeoxycholic Acid (UDCA) 23447 334588 95508 262545 408435 41026 1099997 49540 58976 105299 239429 929957 736710 769066 716430 2551708 432718 622088 34544 97028 1274011 463865 86769 1474002 126915 322089 401414 968751 2442690 403048 328531 39237 385893 138631 1149753 3692192 657979 130156 272184 266868 1636373 205333 1342700 153791 561262 176604 153361 414561 4660823 775936 107401 290151 111337 134343 2987875 627841 254462 1066920 120336 49967 1620069 122578 324262 866425 285557 12000000 118303 30516 264746 59831 689261 706354 1625222 126292 781645 458094 292024 3268989 269669 325246 76743 441661 121724 138312 92965 1643444 739250 307696 59722 72139 885036 563155 1573776 91107 311357 160011 493930 680234 38830 725582 130329 610590 126709 60946 433292 75237 261174 77561 140050 9083 335876 82413 3350048 98531 676218 228505 17230 1854207 151831 364253 176725 142817 202457 48006 72867 439443 93418 123881 751076 1161530 743385 565233 63729 333998 271701 871486 162544 190788 1160544 Vanilloylglycine 106280 179556 106492 801445 196335 389663 190588 390095 737667 366881 1017513 734321 212997 201720 390603 122641 484681 509097 383089 701205 483942 81870 1235709 4667997 626624 610003 201411 900219 2451870 83730 204912 628220 191489 367909 1885920 1293633 1148414 1776412 968752 253011 610560 16500000 106584 1450055 259798 54959 3070284 910372 468889 353750 317472 130412 345509 368068 319933 97609 316842 455180 231584 295632 4436416 10700000 2359628 691515 544437 1080264 170641 155491 624465 205756 178577 211476 547695 470556 266121 947139 719613 783958 386766 219288 1154744 158732 778271 192685 3792819 363339 460593 319827 347074 1567321 1381003 168668 387877 509259 904554 729069 1420358 170005 178864 342728 511253 3341515 1134603 236989 178727 891722 541393 424344 650392 314756 408645 261965 166721 616382 1299499 528422 543500 726575 331269 227142 549967 172231 170212 350227 747781 251952 1859451 140045 414162 337628 3877893 256181 230277 719234 136589 933156 753322 9657174 964565 XANTHINE 3528142 3529576 7731675 5829587 9875240 6005014 6024758 4296008 7502026 3266518 6874461 10400000 7230380 7894859 5533961 5778889 7538268 5738122 8578540 9447377 4900681 5686146 7382975 3471240 4584980 3932258 6885894 3745836 5146519 6192355 8433511 6568756 5400880 6850073 6036422 4635986 3226167 2632944 5351774 4822447 6408806 7180271 6747932 5449965 5222677 5347983 5938223 5009082 5711466 12100000 4370526 4510599 8413146 3261565 2620137 5387263 4955613 4701854 5120988 7216654 7947812 5490316 5239004 6266105 8442298 9903331 5811196 4799889 5581074 5555090 7908044 13600000 1868809 9051636 6206236 3863066 11400000 3090424 2973498 4912730 5889672 4750113 6180660 7322553 7569611 3776994 3395830 6441184 5972163 5913386 4918490 5467195 3363225 6932429 5099340 4894637 3329106 5494891 4669428 6772653 4794125 2777966 9542641 4996887 4731336 9064459 10100000 5230657 8304807 5611855 5099951 5256749 2432348 10400000 4800298 2568381 2993728 3961307 5439603 6117255 6350260 5092262 4190204 6458360 5736600 1988796 6831426 2894168 3758220 4975665 5721625 3875585 1391310 3481718 2271642 14400000 2163504 3626661 13600000 Xanthurenic Acid 101058 174891 441413 298672 557614 212107 192034 224949 375609 180225 372495 167821 445204 589472 336102 140503 127381 189636 185506 470130 233220 336467 210430 201931 249404 492732 524449 242514 212677 294684 394013 278538 254982 268383 216948 113691 114951 216400 331325 296733 343762 812187 94109 428445 166769 173464 177233 189308 390335 164916 333664 105023 724112 173428 284623 144881 533146 120017 194712 408877 491803 370388 274211 428482 28023 428792 462237 109211 408848 485538 161896 658914 156595 379807 441836 190497 433697 185658 220200 57475 188686 267204 253378 411401 245336 450517 671786 408320 212836 323156 328632 115163 435730 390432 350039 520333 102011 113987 79648 669035 128344 222740 394319 845697 225874 323737 203690 169747 266898 186016 190956 286576 342678 316935 273116 198064 153944 598645 139525 176592 180852 529247 135349 326214 295565 355912 316150 256481 369797 208168 42629 179510 68546 116598 37481 307440 184240 537434 139169 12(S)-HETE 56126 220152 62264 127584 40833 60865 563548 42848 70700 305462 80421 81199 71639 32842 132656 32293 38714 63249 281553 115876 144736 105702 53838 108443 216267 53999 33109 88149 56200 369203 110924 23502 35024 25535 221186 81043 31487 7177 57368 38444 211918 29448 35719 44863 44147 105748 35547 34621 123363 143699 30364 72721 39442 541708 35660 335237 57336 39209 120874 21664 40095 30589 41987 40761 125837 78777 48394 300401 117268 30465 27053 231301 41111 2624164 139895 72750 116272 23792 153895 33759 50391 183870 34246 49159 30516 9898 56593 18884 77240 36322 31530 61234 101175 9325 45495 68222 58394 52819 49433 77287 36527 66534 68481 21279 134338 104026 88813 47295 143777 37589 14462 58912 63603 58174 38454 43642 23901 61377 36887 107606 86557 77742 11104 148517 65594 250709 91695 49320 36833 102010 93629 60453 20337 25079 12943 414827 16904 67318 57805 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index Moverz Quant Local ID PubChem CID KEGG ID mass spectrum 18-HEPE 13.14 317.2120 12(S)-HETE 14.08 5283155 319.2274 2,4-Dinitrophenol (herbicide) 11.00 1493 183.0045 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID 6.55 11427 149.0265 2-Hydroxyhippuric acid 7.26 10253 194.0457 3-(2-HYDROXYPHENYL)PROPANOATE 8.73 873 165.0556 3-(4-HYDROXYPHENYL)LACTATE 6.94 9378 181.0505 3,4-Dihydroxybenzenesulfonic Acid_R1 6.79 189003 188.9862 3,4-Dihydroxybenzenesulfonic Acid_R2 6.59 189003 188.9862 3,4-Dihydroxyphenyl propionic acid 7.89 348154 181.0602 3-Hydroxydecanoic acid 11.29 26612 187.1338 3-METHYL-2-OXOVALERIC ACID 6.66 47 129.0557 3-SULFINO-L-ALANINE 0.81 1549098 152.0021 3-UREIDOPROPIONATE 1.22 111 131.0459 4-GUANIDINOBUTANOATE 1.56 500 144.0777 4-Hydroxybenzenesulfonic Acid 7.05 4765 172.9912 4-Hydroxyphenylacetate 8.27 127 151.0399 4-METHYL-2-OXO-PENTANOIC ACID 7.26 70 129.0557 4-oxoproline 1.69 107541 128.0353 5-AMINOLEVULINIC ACID 0.82 137 130.0508 5-hydroxyindoleacetic acid 6.43 1826 190.0507 5-HYDROXY-L-TRYPTOPHAN_R1 6.14 144 219.0784 5-HYDROXY-L-TRYPTOPHAN_R2 6.86 144 219.0773 6-Hydroxycaproic acid_R1 7.79 14490 131.0713 6-Hydroxycaproic acid_R2 7.91 14490 131.0713 ALDOPENTOSE 0.84 149.0454 a-LINOLENIC ACID 15.43 5280934 277.2170 ALLANTOIN 0.80 204 157.0365 ALPHA-HYDROXYISOBUTYRIC ACID 2.42 11671 103.0397 ALPHA-KETOGLUTARIC ACID 1.04 51 145.0141 ANTHRANILATE 7.93 227 136.0403 Arachidonic Acid (20:4) 15.92 444899 303.2326 ASCORBIC ACID 1.16 54670067 175.0246 ASPARTATE 0.79 83887 132.0301 AZELAIC ACID 8.62 2266 187.0974 Biliverdin 11.76 5280353 581.2400 Billirubin 11.64 583.2552 BOC-L-Tyrosine_R1 9.99 280.1186 BOC-L-Tyrosine_R2 9.99 206.0457 C6H12O6-HEXOSE/KETOSE/INOSITOL 0.73 179.0560 Caffeine-D3 7.84 13001298 196.0915 CATECHOL 6.95 289 109.0293 Chenodeoxycholic Acid (CDCA)_R1 12.35 437.2906 Chenodeoxycholic Acid (CDCA)_R2 12.38 391.2850 CHOLATE 10.46 221493 407.2795 Cholic Acid_R1 11.14 453.2854 Cholic Acid_R2 11.15 407.2797 CITRAMALATE 2.18 1081 147.0298 CITRATE 1.75 311 191.0195 CITRIC ACID-13C6 1.75 16217547 197.0396 CITRULLINE 0.77 9750 174.0882 CREATINE 0.88 586 130.0621 DEOXYCHOLATE 11.70 222528 391.2849 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 0.75 193.0352 Docosahexaenoic Acid (22:6) 15.69 445580 327.2326 EDTA 0.96 6049 291.0832 Eicosapentaenoic Acid 15.29 446284 301.2170 ERYTHRITOL 0.97 222285 157.0259 Ferulic acid sulfate 8.14 6305574 273.0075 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 0.74 195.0508 GLUCOSE/FRUCTOSE_R1 0.73 5793 217.0294 GLUCOSE/FRUCTOSE_R2 0.73 C00293 215.0327 GLYCERIC ACID_R1 0.90 439194 105.0190 GLYCERIC ACID_R2 0.80 439194 105.0188 GLYCOCHOLATE_R1 9.77 10140 464.3014 GLYCOCHOLATE_R2 9.90 10140 464.3014 Glycocholic Acid (GCA) 10.46 464.3015 Glycodeoxycholic acid (GDCA) 11.34 448.3067 GLYCOLATE 0.84 757 75.0081 Glycoursodeoxycholic acid (G-UDCA)_R1 10.74 448.3067 Glycoursodeoxycholic acid (G-UDCA)_R2 10.64 448.3067 HEXANESULFONIC ACID-Sulfate 8.07 79.9565 HYPOXANTHINE 1.98 790 135.0309 INDOLE-3-ACETATE 9.12 802 174.0559 INDOXYL SULFATE 7.78 92769 212.0022 ISOCITRIC ACID 1.10 1198 191.0196 Kynurenic Acid 7.67 3845 188.0351 LACTATE 1.17 612 89.0237 LACTATE-dimer 1.19 201.0379 L-CARNITINE 0.91 10917 196.0744 L-Cysteine-S-Sulfate 0.78 115015 199.9689 L-GLUTAMIC ACID 0.76 33032 146.0458 L-GLUTAMINE 0.73 5961 145.0617 L-HISTIDINE 0.73 6274 154.0621 Linoleic Acid (18:2) 16.16 5280450 279.2326 L-ISOLEUCINE 2.32 6306 130.0872 LL-2,6-DIAMINOHEPTANEDIOATE 0.82 439283 189.0880 L-Leucine-13C6 2.33 71309640 136.1074 L-METHIONINE 1.34 6137 148.0436 L-Phenylalanine-13C6 6.08 71309396 170.0917 L-SERINE 0.73 5951 104.0350 L-Tyrosine-13C6 3.20 12144755 186.0865 L-VALINE 1.08 6287 116.0716 LysoPC (18:1) 13.84 566.3458 LysoPE (16:0) 13.45 452.2781 LysoPE (18:0) 14.50 480.3093 LysoPE (18:1)_R1 13.46 478.2937 LysoPE (18:1)_R2 13.62 478.2937 LysoPE (20:4) 13.01 500.2781 LysoPE (22:6) 13.01 524.2779 MALATE 1.16 92824 133.0142 Mannitol 0.82 6251 181.0715 METHYL BETA-D-GALACTOSIDE 1.12 94214 193.0725 Mono-(2-Ethylhexyl) Phthalate Dimer 13.67 20393 540.3302 N-ACETYL-DL-SERINE 1.06 352294 146.0457 N-ACETYL-D-MANNOSAMINE 0.77 439281 256.0592 N-ACETYLGLYCINE 1.16 10972 116.0352 NALPHA-ACETYL-L-LYSINE 1.23 92907 187.1086 N-AMIDINO-L-ASPARTATE 0.85 439918 174.0520 N-BOC-L-Aspartic Acid_R1 8.49 158.0094 N-BOC-L-Aspartic Acid_R2 8.49 232.0824 N-BOC-L-tert-Leucine_R1 10.85 230.1394 N-BOC-L-tert-Leucine_R2 10.85 156.0665 N-BOC-L-Tryptophan_R1 11.43 303.1345 N-BOC-L-Tryptophan_R2 11.43 229.0616 N-FORMYLGLYCINE 0.96 75606 102.0194 N-METHYL-L-GLUTAMATE 0.80 439377 160.0614 P-Cresol Sulfate 8.46 4615423 187.0068 Plasmenyl-LysoPE (P-18:1) 13.89 462.2993 Propionic Acid-13C3 2.22 9877334 76.0388 PYRIDOXAL 2.05 1050 166.0507 Salicylamide 9.15 5147 136.0403 Salicylic Acid-D4 9.91 46782907 141.0495 SARCOSINE/BETA-ALANINE 0.88 88.0398 SHIKIMATE 1.32 8742 173.0454 Sphingosine-1-phosphate 12.42 5283560 378.2411 SUCCINATE 2.22 1110 117.0192 SUCCINIC ACID-13C4 2.22 16213533 121.0323 Sulfoacetaldehyde 0.83 160226 122.9757 TARTARIC ACID 0.83 444305 149.0090 TAURINE 0.71 1123 124.0072 Taurochenodesoxycholic acid (T-CDCA) 10.55 498.2889 Taurocholic acid (TCA) 9.90 514.2839 Tauroursodeoxycholic acid (T-UDCA) 9.98 498.2888 Testosterone sulfate 10.62 119207 367.1581 THREONINE/HOMOSERINE 0.72 118.0508 Tryptophan 7.59 6305 203.0825 URATE 1.79 1175 167.0208 URIDINE 2.74 6029 243.0619 Ursodeoxycholic Acid (UDCA) 11.57 437.2906 Vanilloylglycine 7.59 3083688 224.0552 XANTHINE 2.43 1188 151.0259 Xanthurenic Acid 7.46 5699 204.0299 METABOLITES_END #END