#METABOLOMICS WORKBENCH araskind_20200318_123441 DATATRACK_ID:1944 STUDY_ID:ST001383 ANALYSIS_ID:AN002307 PROJECT_ID:PR000947 VERSION 1 CREATED_ON May 19, 2020, 11:06 am #PROJECT PR:PROJECT_TITLE Health impacts of endocrine disrupting chemicals PR:PROJECT_TYPE Observational study PR:PROJECT_SUMMARY Investigating exposures and health impacts of endocrine disrupting chemicals PR:PROJECT_SUMMARY among inner-city children. PR:INSTITUTE University of Michigan PR:DEPARTMENT Nutritional Sciences PR:LABORATORY Meeker Lab PR:LAST_NAME Meeker PR:FIRST_NAME John PR:ADDRESS Ann Arbor, MI PR:EMAIL meekerj@umich.edu PR:PHONE 734-764-7184 #STUDY ST:STUDY_TITLE Investigating exposures and health impacts of endocrine disrupting chemicals ST:STUDY_TITLE among inner-city children. ST:STUDY_TYPE Observational study ST:STUDY_SUMMARY Our CHEAR project will conduct untargeted metabolomics analyses among children ST:STUDY_SUMMARY with and without asthma to gain insight into potential mechanisms related to ST:STUDY_SUMMARY asthma development. Metabolomics analysis will be conducted in a subset of ST:STUDY_SUMMARY participants from DISCOVER, a panel study enriched with low-income African ST:STUDY_SUMMARY American children in Baltimore, MD enrolled from 2009 to 2013. We will conduct ST:STUDY_SUMMARY untargeted metabolomics in serum collected from 15 children with non-atopic ST:STUDY_SUMMARY asthma and 22 non-atopic children without asthma. For each child, we will ST:STUDY_SUMMARY conduct analyses in two serum samples collected 3-9 months apart (total = 74 ST:STUDY_SUMMARY samples). We will use these pilot data to explore differences in metabolomic ST:STUDY_SUMMARY profiles among non-atopic children with asthma compared to non-asthmatic ST:STUDY_SUMMARY controls, and leverage repeated sample measures to assess differences in ST:STUDY_SUMMARY metabolomic profiles among asthmatic children by symptom frequency or severity. ST:STUDY_SUMMARY Finally, these data will be used to explore differences in metabolomic profiles ST:STUDY_SUMMARY by exposure status after urinary organophosphate flame retardant biomarkers have ST:STUDY_SUMMARY been quantified by CHEAR. Together, these analyses will provide pilot data for ST:STUDY_SUMMARY future work in our Center to assess potential mechanisms related to asthma ST:STUDY_SUMMARY development and severity as well as effects of organophoshate flame retardant ST:STUDY_SUMMARY exposures. 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 Ann Arbor, MI ST:EMAIL mkachman@med.umich.edu ST:PHONE 734-232-0842 #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]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS SU0036817 C-1NXX5-S-00 Gender:Male | Condition:asthmatic Age (years)=9.4; Family ID=1001; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041078-P;20190723-EX00961-A003-IN0029-S00041078-N SUBJECT_SAMPLE_FACTORS SU0036818 C-1NXY3-S-00 Gender:Male | Condition:asthmatic Age (years)=9.4; Family ID=1001; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041079-P;20190723-EX00961-A003-IN0029-S00041079-N SUBJECT_SAMPLE_FACTORS SU0036819 C-1NY02-S-00 Gender:Male | 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RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041146-P;20190723-EX00961-A003-IN0029-S00041146-N SUBJECT_SAMPLE_FACTORS SU0036884 C-1P025-S-00 Gender:Female | Condition:control Age (years)=8.4; Family ID=1217; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041147-P;20190723-EX00961-A003-IN0029-S00041147-N SUBJECT_SAMPLE_FACTORS SU0036885 C-1P033-S-00 Gender:Male | Condition:control Age (years)=7.9; Family ID=1218; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041148-P;20190723-EX00961-A003-IN0029-S00041148-N SUBJECT_SAMPLE_FACTORS SU0036886 C-1P041-S-00 Gender:Male | Condition:control Age (years)=7.9; Family ID=1218; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041149-P;20190723-EX00961-A003-IN0029-S00041149-N SUBJECT_SAMPLE_FACTORS SU0036887 C-1P058-S-00 Gender:Male | Condition:control Age (years)=7.8; Family ID=1220; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041150-P;20190723-EX00961-A003-IN0029-S00041150-N SUBJECT_SAMPLE_FACTORS SU0036888 C-1P066-S-00 Gender:Male | Condition:control Age (years)=7.8; Family ID=1220; Sample type=Sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-S00041151-P;20190723-EX00961-A003-IN0029-S00041151-N SUBJECT_SAMPLE_FACTORS - R00CHRPL1-1 Gender:CHEAR | Condition:CHEAR Age (years)=CHEAR; Family ID=CHEAR; Sample type=CHEAR reference; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-R00CHRPL1-1-P;20190723-EX00961-A003-IN0029-R00CHRPL1-1-N SUBJECT_SAMPLE_FACTORS - R00CHRPL1-2 Gender:CHEAR | Condition:CHEAR Age (years)=CHEAR; Family ID=CHEAR; Sample type=CHEAR reference; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-R00CHRPL1-2-P;20190723-EX00961-A003-IN0029-R00CHRPL1-2-N SUBJECT_SAMPLE_FACTORS - R00CHRPL1-3 Gender:CHEAR | Condition:CHEAR Age (years)=CHEAR; Family ID=CHEAR; Sample type=CHEAR reference; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-R00CHRPL1-3-P;20190723-EX00961-A003-IN0029-R00CHRPL1-3-N SUBJECT_SAMPLE_FACTORS - R00CHRPL1-4 Gender:CHEAR | Condition:CHEAR Age (years)=CHEAR; Family ID=CHEAR; Sample type=CHEAR reference; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-R00CHRPL1-4-P;20190723-EX00961-A003-IN0029-R00CHRPL1-4-N SUBJECT_SAMPLE_FACTORS - Master pool-01 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-01-P;20190723-EX00961-A003-IN0029-CS00000MP-01-N SUBJECT_SAMPLE_FACTORS - Master pool-02 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-02-P;20190723-EX00961-A003-IN0029-CS00000MP-02-N SUBJECT_SAMPLE_FACTORS - Master pool-03 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-03-P;20190723-EX00961-A003-IN0029-CS00000MP-03-N SUBJECT_SAMPLE_FACTORS - Master pool-04 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-04-P;20190723-EX00961-A003-IN0029-CS00000MP-04-N SUBJECT_SAMPLE_FACTORS - Master pool-05 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-05-P;20190723-EX00961-A003-IN0029-CS00000MP-05-N SUBJECT_SAMPLE_FACTORS - Master pool-06 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-06-P;20190723-EX00961-A003-IN0029-CS00000MP-06-N SUBJECT_SAMPLE_FACTORS - Master pool-07 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-07-P;20190723-EX00961-A003-IN0029-CS00000MP-07-N SUBJECT_SAMPLE_FACTORS - Master pool-08 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-08-P;20190723-EX00961-A003-IN0029-CS00000MP-08-N SUBJECT_SAMPLE_FACTORS - Master pool-09 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-09-P;20190723-EX00961-A003-IN0029-CS00000MP-09-N SUBJECT_SAMPLE_FACTORS - Master pool-10 Gender:POOL | Condition:POOL Age (years)=POOL; Family ID=POOL; Sample type=Pooled sample; RAW_FILE_NAME=20190723-EX00961-A003-IN0029-CS00000MP-10-P;20190723-EX00961-A003-IN0029-CS00000MP-10-N #COLLECTION CO:COLLECTION_SUMMARY Standard blood serum collection protocol CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY This is observational study #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Standard untargeted metabolomics sample preparation (see enclosed protocol) #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY RP-LCMS-Negative CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME Waters Acquity BEH HSS T3 (100 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6540 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Targeted search (Agilent ProFinder) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area normalized MS_METABOLITE_DATA_START Samples C-1NXX5-S-00 C-1NXY3-S-00 C-1NY02-S-00 C-1NY10-S-00 C-1NY28-S-00 C-1NY36-S-00 C-1NY44-S-00 C-1NY51-S-00 C-1NY69-S-00 C-1NY77-S-00 C-1NY85-S-00 C-1NY93-S-00 C-1NYA5-S-00 C-1NYB3-S-00 C-1NYC1-S-00 C-1NYD8-S-00 C-1NYE6-S-00 C-1NYF4-S-00 C-1NYG2-S-00 C-1NYH0-S-00 C-1NYJ5-S-00 C-1NYK3-S-00 C-1NYL1-S-00 C-1NYM9-S-00 C-1NYN6-S-00 C-1NYP2-S-00 C-1NYQ0-S-00 C-1NYR8-S-00 C-1NYS5-S-00 C-1NYT3-S-00 C-1NYU1-S-00 C-1NYV9-S-00 C-1NYW7-S-00 C-1NYX4-S-00 C-1NZ27-S-00 C-1NZ35-S-00 C-1NZ43-S-00 C-1NZ50-S-00 C-1NZ68-S-00 C-1NZ76-S-00 C-1NZ84-S-00 C-1NZ92-S-00 C-1NZA4-S-00 C-1NZB2-S-00 C-1NZC0-S-00 C-1NZD7-S-00 C-1NZE5-S-00 C-1NZF3-S-00 C-1NZG1-S-00 C-1NZH9-S-00 C-1NZJ4-S-00 C-1NZK2-S-00 C-1NZL0-S-00 C-1NZM8-S-00 C-1NZN5-S-00 C-1NZP1-S-00 C-1NZQ9-S-00 C-1NZR7-S-00 C-1NZS4-S-00 C-1NZT2-S-00 C-1NZU0-S-00 C-1NZV8-S-00 C-1NZW6-S-00 C-1NZX3-S-00 C-1NZY1-S-00 C-1P009-S-00 C-1P017-S-00 C-1P025-S-00 C-1P033-S-00 C-1P041-S-00 C-1P058-S-00 C-1P066-S-00 R00CHRPL1-1 R00CHRPL1-2 R00CHRPL1-3 R00CHRPL1-4 Master pool-01 Master pool-02 Master pool-03 Master pool-04 Master pool-05 Master pool-06 Master pool-07 Master pool-08 Master pool-09 Master pool-10 Factors Gender:Male | Condition:asthmatic Gender:Male | Condition:asthmatic Gender:Male | Condition:control Gender:Male | Condition:control Gender:Male | Condition:asthmatic Gender:Male | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Male | Condition:asthmatic Gender:Male | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Male | Condition:asthmatic Gender:Male | Condition:asthmatic Gender:Male | Condition:asthmatic Gender:Male | Condition:asthmatic Gender:Female | Condition:control Gender:Female | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Male | Condition:control Gender:Male | Condition:control Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Female | Condition:control Gender:Female | Condition:control Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Male | Condition:control Gender:Male | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Female | Condition:asthmatic Gender:Female | Condition:asthmatic Gender:Male | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Female | Condition:control Gender:Female | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Male | Condition:asthmatic Gender:Male | Condition:asthmatic Gender:Female | Condition:control Gender:Female | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:Male | Condition:control Gender:CHEAR | Condition:CHEAR Gender:CHEAR | Condition:CHEAR Gender:CHEAR | Condition:CHEAR Gender:CHEAR | Condition:CHEAR Gender:POOL | Condition:POOL Gender:POOL | Condition:POOL Gender:POOL | Condition:POOL Gender:POOL | Condition:POOL Gender:POOL | Condition:POOL Gender:POOL | Condition:POOL Gender:POOL | Condition:POOL Gender:POOL | Condition:POOL Gender:POOL | Condition:POOL Gender:POOL | Condition:POOL 1,3-Benzenediol 55530 70640 32311 51180 142321 80231 28664 76857 35913 33307 63467 58702 77211 77949 25986 34816 7733 46311 120418 61771 32347 75014 50942 24621 17720 17719 48260 22791 35723 39396 30220 40304 24909 20981 83380 121568 51511 109364 72697 97415 63560 67981 27923 23741 45369 110938 123245 77245 94300 46306 35316 56889 72917 48382 52241 48140 64402 69985 104267 61972 135685 186118 49733 74909 29539 29332 38418 47917 54272 35463 81648 37149 51249 50191 46507 48697 48592 51189 45778 45203 47868 43839 47589 46559 47552 47462 2-hydroxy-3-methylbutyrate 397688 425203 454347 404525 358564 371101 409152 481214 469794 409588 426397 454844 487325 444068 409164 408056 393762 412858 360213 333626 534851 435858 645082 638611 564811 601067 546364 515068 460302 366055 459446 353793 371634 363914 460257 415668 481684 517204 494240 395990 599487 572447 438954 430131 393629 406999 363031 436990 369343 365717 343811 350137 432610 358488 473939 312879 390103 416939 447191 501167 379653 331314 385842 551467 460903 579478 421885 444584 510303 506801 311630 348014 673060 673309 622861 617652 349652 357200 344895 349368 337436 342257 339957 332669 333322 330371 2-Hydroxystearic acid 64998 121841 132137 109156 131511 66892 56064 54874 97709 57897 70980 152920 82331 48965 46552 119033 98783 104787 85033 92167 120744 61151 38751 74672 158398 102189 58240 97295 65304 43363 39231 35846 57545 103385 64818 99326 162891 103325 189124 82370 85163 34737 153819 68959 85109 43314 154530 39974 91976 130067 47725 96297 40780 123225 85057 83725 49061 152445 85014 138537 90394 91112 153056 196355 98680 116420 150437 99466 54245 75677 94563 168905 127678 124348 133982 128667 106206 106908 111776 108262 111534 105781 117104 134834 109685 110986 2-tert-Butyl-1,4-benzenediol 32513 265514 122051 181256 126905 177226 57562 251831 1113954 688814 242557 91511 516513 1237585 827356 935119 52147 70096 108087 99491 447094 202353 1253862 548669 132321 455360 402180 167672 296056 587890 342400 41924 228792 206386 121745 174533 129076 446814 431032 36496 45540 470793 67817 126601 338188 166646 809641 169082 167647 647407 49425 139713 55392 31030 87122 69759 87685 74375 526499 393786 516919 176334 158514 258932 117005 627745 502200 669161 187577 669816 176319 127813 70812 69328 75497 73154 217238 215608 213278 220080 222246 220173 222971 213288 219303 227169 3,4-dihydroxybenzoate 44969 56627 32146 44101 130633 66422 27318 60523 31976 31140 49934 50980 65799 61416 19942 28311 7963 36755 95900 53156 29087 60293 42004 19655 15695 14900 40393 18462 26657 28508 23630 28954 18279 17122 61863 104927 44687 92820 61202 79125 55012 52198 19902 22878 34283 98578 102476 60594 75371 33058 25695 49337 58024 36042 39596 34712 44207 50274 81584 49298 112410 163593 39743 62939 23485 21508 32797 36677 43631 25201 61225 30676 37254 38181 32781 34797 35990 39275 37788 38445 35820 34896 34195 34963 35419 34794 3-alpha,20-alpha-Dihydroxy-5-beta-pregnane 3-glucuronide 16781 32482 31196 29598 10268 15668 83454 33338 19894 22451 44279 68653 19621 15777 34132 34974 1953099 4621016 21085 58552 17559 27430 . 9273 19718 12549 19488 26290 19668 24639 35319 43624 26336 36590 47295 58499 121118 41099 22313 25683 69197 54265 19660 34616 28094 42372 13203 13358 18977 14069 31347 21840 37116 10604 23740 18419 40246 39390 18831 10897 41736 18630 12832 16190 46421 45735 19556 18770 33807 11338 11242 14194 124496 125494 126743 127550 74751 74713 71980 68253 72674 74963 74202 75828 72846 71882 3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid 195663 208920 78719 259368 125171 403668 91127 106322 123185 34663 88383 72184 59283 85054 433070 230371 59249 . 30184 29350 184502 283625 274604 158637 52830 41564 121186 361572 295781 273668 87520 51323 4169 7883 126936 163228 145918 414105 230132 832732 119011 102468 74296 208744 37822 24155 23225 126695 71444 96909 170667 94736 33578 67537 170354 162058 56436 33808 101237 137819 72405 57653 92253 51181 54765 21355 32555 8838 46867 27512 42897 47195 222028 216281 171985 169986 92552 100236 101042 88182 86027 80257 86431 84489 79341 78984 3-hydroxybutyrate 657192 895248 911233 640206 662175 361349 702338 503063 434143 391046 593132 817674 445833 533079 212962 358599 377486 447955 366837 443813 537468 438400 301344 786914 676561 485324 555823 466216 354483 171016 609874 360901 412753 308366 408280 424164 498191 492035 771989 535595 623474 687077 507194 747466 453921 399210 577525 478203 404642 411538 657407 805277 597298 427247 781232 296566 326925 738015 773465 710185 588260 478582 563208 914569 527535 399500 638527 197311 468188 539884 290130 376522 641117 628821 532179 559035 390203 377587 393989 382342 302082 362380 372138 359493 274491 283789 3-methyl-2-oxovalerate 249206 238281 292845 226010 281087 223815 276592 232663 234711 247871 253963 219886 258458 207971 182176 234535 201886 206734 186232 160551 297358 242894 289391 265128 286834 265259 242544 270706 251142 145262 261127 194954 191764 214921 237025 231284 279532 227693 289572 236999 257858 265002 269852 252337 247314 252868 213030 197124 249427 237607 258357 231546 233906 222952 244567 187897 209551 269365 239759 258835 229124 240819 234050 273677 202437 207958 282423 262932 278867 215876 198941 278102 248615 240190 226693 224688 200346 204709 196779 200562 201002 203090 206780 195736 194502 192906 4-Hydroxybenzaldehyde 47046 27719 25300 27048 22128 . 19241 19955 12830 59017 28157 24597 21985 28076 31035 26903 21043 26270 26910 7589 25928 8885 22101 24791 4137 25990 20601 23031 17044 22599 20910 23405 19163 16941 30293 35884 26857 24618 25160 26914 25265 25013 20799 23282 19187 24132 27090 24096 25113 17920 18054 22834 23269 15923 22074 20552 19175 22840 17110 17394 19951 27419 23440 23970 21255 18020 23673 9807 24537 19857 21689 4835 9503 13797 177994 12951 11495 13221 12099 11631 10908 16026 9775 12840 12091 10329 4-Hydroxybenzenesulfonic acid 696391 1166658 504517 508967 586438 435303 403909 944563 396379 392647 543163 343582 449212 433464 324175 484391 248386 159955 444471 1008941 525844 447832 921621 524419 675162 632650 417806 607535 532104 298205 456384 674094 1305774 344284 776477 643445 696258 852282 632379 509614 492164 1287300 307964 285308 388700 410950 522272 967872 1319713 1194775 487723 566835 618541 422537 2288179 993020 354088 345133 588017 643941 489991 437088 688947 649404 340829 327965 293896 401407 1157958 458652 435403 366859 779169 763549 671129 646841 529929 526554 512314 503911 484666 479342 460398 464071 467094 463590 5-Isopropyl-2-methylphenol 23886 64314 82244 31439 847763 28209 27679 12359 21178 252960 68820 9846 121966 23981 693924 56879 5213 7780 32182 97237 5556 13370 447313 850464 394228 240984 320866 29587 96499 599025 424847 7345 22888 59961 59294 30988 13197 15312 121008 214704 13603 101837 1148004 154550 25571 126800 160130 137739 37258 22430 25732 148465 3978 71675 22539 6225 45921 7095 1064563 29341 1428073 117682 37835 87132 9182 32007 5830 16030 457553 4658 129585 28688 171188 177912 191781 192533 122730 119680 123756 122441 126853 125665 130638 127469 123999 130117 Acenocoumarol@7.11 119811 76603 203363 89649 . 9063 44742 83388 1839 . 196976 102457 19460 11253 157667 48511 44290 32515 28281 37629 18095 30261 71797 220629 38102 89345 46695 32259 13090 16950 60038 50494 3336 23659 65889 79906 38756 126009 11495 3461 11258 101458 21392 71215 83272 102356 4735 7065 133465 106691 36960 146041 73621 15718 109097 3964 43387 23654 28478 30440 66482 12302 28018 44384 42486 101174 103838 87568 81377 36356 110827 119738 48841 53643 53715 58472 42937 40681 36624 41112 40122 39996 36595 37101 40907 39214 Acenocoumarol@7.27 50795 38277 86641 41608 . 8070 23196 34063 1259 . 94912 45244 10482 6779 65500 23019 20675 32515 28281 19409 14525 11510 33905 107222 16044 38034 18996 16316 9037 9903 28960 24016 2876 11613 31546 33802 21060 65513 11624 2941 4045 51351 11603 30946 41275 71546 4384 5637 63256 60334 20326 91715 35900 14887 36958 3620 19553 23654 18624 30440 29404 10197 23708 17862 18507 45557 65195 33758 30744 11664 46150 46816 34118 31956 30277 33773 23294 22767 21180 20650 22614 20434 20320 18770 22263 22146 Adenine 326243 276134 304959 294877 316474 300874 288055 302759 301686 302459 310131 298432 285933 291344 291691 298820 302289 290715 309143 272546 298333 300757 283566 299387 318652 314233 307003 303664 291443 302933 328297 310107 292890 308936 315982 313308 319445 302452 302242 314819 303479 315431 321985 320012 328027 324426 320946 314800 319243 316141 322922 342643 331781 314329 308827 311076 299799 320546 328382 312608 308772 297322 298068 296732 293056 315095 306232 303433 306437 304349 308320 318483 300858 305000 322853 321408 297580 296985 295196 301191 315515 308921 305691 308335 305705 300975 alpha-N-phenylacetylglutamine 364999 481588 668615 325202 138291 141958 319800 485978 220467 662123 278972 252404 377889 396070 529834 663349 282667 190299 48686 858853 218129 227971 97852 78581 66529 50943 551184 342091 732001 354701 232968 354094 651722 815272 373011 489172 649940 708295 288755 444058 590690 825624 177465 248484 224170 190217 336715 357007 243313 114106 218453 286266 351228 119685 499489 326795 158754 252558 333386 286136 392907 294334 321300 387646 289459 552370 319428 259679 227916 621274 124919 191249 324404 324998 266657 270914 264155 266394 249800 247329 242076 235911 236922 225823 228894 225560 alpha-tocopherol 10226 12779 17489 16639 11500 12332 10185 5139 16735 5671 13973 16753 10059 1812 5699 14282 12216 10494 12859 13890 18153 7603 7916 10792 13841 12871 12044 17393 9051 1646 3171 2242 8470 12386 9100 14012 17993 16352 21235 12176 11104 4785 13816 10679 13112 5162 17859 2258 18547 21298 9112 14765 5745 12324 17149 16298 6481 15768 15929 16946 14086 13007 19944 19528 17908 15460 20754 22026 9087 10145 11999 17137 13814 14155 16667 17456 15281 14859 16331 16674 15655 16356 16072 17571 18749 17631 androsterone sulfate@8.66 471537 491848 605532 290878 754637 716804 576689 615209 1359915 1234525 1169191 1414864 253819 316047 393795 410883 1188897 1206282 263114 640334 373616 469879 792704 1001931 358696 422020 380615 1017950 344345 478715 1119211 960927 101052 78166 3904040 4356629 1849870 2482391 501450 678250 1234423 1029326 506050 689677 1368580 2058894 183507 228379 358703 251100 726931 758324 921818 642997 83001 120064 1787636 1642670 63545 95322 2249064 1513275 261765 469003 2603460 2208717 575452 564938 238110 322426 382254 384102 2086556 2062122 2087296 2080890 597402 608261 595379 598062 601822 598962 586174 586021 602064 573012 androsterone sulfate@9.06 25342 30438 41477 1262528 2046696 29195 17349 2312595 63510 65424 27101 51568 19800 1135943 1237287 1149061 4468416 5286192 795539 18745 1858164 33584 3506708 3404652 22588 15472 59673 100050 1220604 1723749 54120 60413 25513 31651 306027 315265 99799 146824 27594 1595426 279843 228195 20837 11599 61594 71766 528395 623638 23806 823169 30379 30463 2543382 30079 167021 276873 4054715 3926865 154338 251879 68874 86746 20647 31084 6432355 16990 2151825 2500404 911555 970130 1360822 1063837 127435 134030 5909080 5973562 35698 33204 36336 33579 35725 32980 37275 31796 1940581 1958913 androsterone sulfate@9.16 1506953 1917098 2692937 1262835 2049133 2200727 1901076 2315546 4444443 3591371 3848667 4543009 805233 1146317 1237165 1148209 4472866 5285038 805006 1320576 1844891 2020079 3483246 3400610 1059790 1352239 2285832 4642472 1220057 1733085 2657777 2432649 325426 258662 12070701 13458221 6854054 9302711 1207329 1592990 4479295 3645627 1269530 1593105 5186760 7074973 522331 623554 1195487 805459 2098034 2612894 2554243 2133022 166777 275416 4052090 4045856 154747 253739 5255771 3862231 1088229 1539753 6437767 6653490 2154874 2497557 904616 971676 1359259 1063446 5948683 6062304 5905012 5963824 2020376 2002644 1987596 1996947 1980873 1975968 1965965 1941187 1936959 1958734 aspirin 9151 10799 8263 7082 7702 7360 7307 8826 8977 6858 8579 9335 6988 8330 8507 8628 10989 7541 9422 8354 9571 8724 6327 4810 6164 7331 8935 10232 8344 8613 7600 12700 7573 6341 9165 7519 4132 6637 7310 6733 6931 13857 5321 5794 9407 6481 12621 7582 7943 10143 9576 9667 11055 7440 19954 23445 29049 31514 10840 21408 37405 10693 18684 19800 19399 23449 15610 10627 13448 19426 23016 5119 3681 4834 6277 6863 11120 12051 14677 16805 18134 17974 19576 18902 20184 20385 BRANCHED FATTY ACIDS (C16H32O2)@10.99 268291 277048 282249 263018 294608 266768 220771 206832 330968 249413 346825 281183 229820 194538 207030 321089 286055 318231 299031 272321 248451 207404 240189 291000 359885 234981 304354 314739 237050 188843 235387 217270 334801 515663 292958 356340 310173 369746 351254 285130 201044 201064 339297 314258 358331 207862 353061 252106 345194 476579 248437 307670 249462 394507 211079 185413 149269 266668 314048 337387 250616 316024 228848 252608 265930 456120 233964 523261 188296 165124 238292 759953 526135 513183 346904 353857 313082 315981 291315 275170 256504 243392 230455 227435 209117 205183 BRANCHED FATTY ACIDS (C16H32O2)@11.11 730149 762820 814366 769661 834041 736510 675846 637302 837838 693997 897173 837574 729932 601781 625530 862731 927071 1050853 818529 791492 793057 639085 712620 786390 911884 720893 793246 885785 741120 617176 619359 605038 830853 1012767 791309 933902 974576 952670 999633 823907 691338 650116 1032804 892411 942659 676117 971556 718457 982210 1082170 717158 967575 746618 976488 689750 652832 500558 801691 894023 922660 772253 885859 745454 808716 768899 967152 767124 938882 591585 620147 753927 1026054 993652 990670 847686 871074 806937 795345 811993 811657 761615 742771 699523 685287 679887 669424 BRANCHED FATTY ACIDS (C16H32O2)@13.43 26398 29168 24874 19929 38822 25135 21705 10983 21967 12006 30040 37319 22675 7288 14472 30658 25985 43265 20352 23507 31480 15917 18773 24587 32600 28817 23922 26999 17553 6754 7602 6800 19872 33503 19880 32187 26602 29798 70859 22050 21158 10225 23063 21600 19795 12891 40205 7996 22718 26175 18337 16312 15094 33664 28021 10069 17326 41627 19529 75585 20155 18466 31445 25197 32013 33484 31306 28749 17331 19962 27346 27170 33072 40591 29598 36072 54645 21583 26712 28797 26785 29384 24574 26866 20995 27020 Buprenorphine 85115 73025 98153 96613 122561 124456 41653 57256 81474 71123 153898 80296 60291 51456 32564 83687 44327 65758 68067 59550 50978 44235 36838 69540 74092 50331 103880 74791 41246 32067 78199 51926 100333 201161 100938 123895 80869 115144 142893 104340 64180 65417 133583 68875 81945 59411 96341 85418 97912 154480 75104 86342 46456 91066 50200 36638 25201 59517 37609 56879 56067 91491 48012 56197 52541 74640 22464 99131 35144 36241 52101 267802 113949 111024 42285 46398 61715 60476 48958 38217 29628 30163 26360 25257 23036 22588 C24 BILE ACIDS, ALCOHOLS, AND DERIVATIVES (C24H40O4)@11.16 67803 107442 147718 187595 38360 51590 94475 115545 66425 87898 119731 135503 100955 113723 142942 111683 98780 72619 111542 122900 154655 172226 76617 73191 58681 54918 81593 96817 120660 139363 88252 94329 76740 50716 84608 82046 54469 65285 38650 45744 76169 62769 54883 68004 68166 89709 60984 69162 106127 92177 166969 82134 82557 49297 247251 216250 142159 122264 79586 79629 46549 55613 147271 110260 86937 61449 119478 120108 104776 73819 106032 55840 46661 43861 52269 57596 57786 65188 67230 67502 70068 72071 74533 73182 67411 62099 C24 BILE ACIDS, ALCOHOLS, AND DERIVATIVES (C24H40O4)@11.29 64749 65803 92631 155807 51763 29575 104732 104805 72869 100127 72830 108402 108897 102366 139734 103655 67092 60156 93615 115959 86022 106869 75571 51697 30427 29550 53532 72422 90286 104929 82461 97478 68169 33638 80248 60475 39839 37497 46309 34098 84834 77773 51737 76125 132523 71340 44990 128616 69251 59280 137464 92104 97729 46824 124867 148127 107927 99254 69491 56878 68801 35445 90490 85878 52586 44098 75445 74844 85351 79791 82322 30857 29111 52783 28258 35319 30608 46299 55722 43763 34702 40482 37757 42091 38861 41078 Cer(d34:0) 121688 166080 150667 127811 344018 81282 83484 22115 100230 24919 256887 171105 50716 10639 30216 103278 89651 84713 48670 76329 126129 30470 41580 107902 165469 118012 121413 136590 30864 9542 11576 9940 27198 79934 30811 36075 118060 69596 78957 29839 26076 14685 68757 34370 62408 18466 57884 10238 187325 144857 28899 73055 24019 67291 72858 51046 19054 63942 88852 106397 127088 93610 124896 149976 96621 125299 87316 66635 35224 61672 71115 93970 158815 154055 169649 168529 107765 105723 108660 110274 109312 113138 111732 115620 115735 116787 Cer(d42:2) 244585 399717 711011 621207 733612 309152 149628 84608 602117 126879 357115 459477 215439 49405 102863 321528 301535 314649 231404 195777 341081 86748 129119 179731 346567 225875 186880 267863 140515 42372 57776 61912 82496 288717 133023 258128 404912 175977 570324 191612 164318 57025 424489 159018 362907 99763 416420 66491 742338 796307 129208 567058 62282 414909 236014 160212 131754 433823 418505 566955 430302 442815 497176 472773 354673 442825 518181 509807 125867 226576 243143 479036 386480 413468 554323 547966 400994 393410 442009 472648 469230 504355 486668 511043 520537 509653 chenodeoxycholate 270306 484529 228113 656189 97731 89143 208406 261583 310733 187121 1690804 174141 104872 78916 1691282 282935 180886 579768 86470 182681 1008938 296121 903053 2320734 619442 988303 4383406 1696022 57007 232982 80418 281932 246363 144952 297195 183793 394045 131206 111931 96236 351397 2219974 126303 1040169 362753 218036 186250 61854 77983 316178 273680 178151 4895488 191382 147611 203807 205572 1053745 102313 250976 37092 544726 1587974 854251 125903 110177 208259 543593 89328 188145 239271 55309 293628 287605 321382 316685 403558 409968 428668 438287 437650 451649 451929 437959 442220 448052 cholate 32774 107809 87612 405151 150824 80119 476146 267404 42274 358181 2770731 93890 57295 72949 5259334 230715 20467 51116 54661 225520 4156511 472669 461800 3554246 358267 294283 3667658 5038348 114424 38395 39666 9952 28380 41276 153566 82016 457267 677432 206655 187254 25673 5231009 342277 406209 336351 482089 28908 72399 88963 147341 46145 327536 4321157 230340 12104 98199 247888 1975129 49796 127103 116387 441283 3222452 2372764 62416 85457 57823 252472 67027 344263 195516 311895 220916 217645 217855 226322 563474 562461 572292 572778 588449 584512 591445 580251 598691 587390 dehydroepiandrosterone sulfate 3666787 4593808 6277086 2706941 3535267 3170511 1827592 2572238 7170457 7873318 4729055 5070198 6002761 6529913 2567896 2945017 4634406 5195963 4745585 6977829 2053818 2331317 9686297 10143727 5239170 5310389 8588371 13133091 1435454 1807211 6369179 8170329 2102531 1806168 12528045 14863810 15439454 18479192 2047360 2000737 15167943 12614770 6272315 7219308 14186673 14128129 1122517 983608 1139822 1138290 2503359 3836714 3165237 2378528 874437 1038011 9452289 9895971 432250 511423 8949300 7479618 1349044 1806576 11304482 15522420 4928085 6085948 2366473 2572236 4010174 2826251 17514028 17656559 18100420 18100174 3774415 3765774 3731020 3770629 3859107 3828885 3809429 3783592 3852412 3800497 deoxycholate 270277 1506084 228127 468797 128751 141069 271331 188670 478675 337040 781743 299406 854883 164375 1570911 569357 178651 579807 273180 605313 766661 252688 605990 2218810 619574 985436 2223231 2087317 235863 231625 302740 281841 345391 276546 908959 1324076 618917 637864 181449 289606 351473 3073237 124603 379131 771629 710888 185909 101826 675739 557004 276627 411196 3269126 141715 147029 280810 227999 477389 1045028 669198 267885 386546 761127 708219 620064 819673 254924 351934 635380 624369 659554 259760 746022 761086 772738 780257 462719 453736 463279 454398 454157 462030 461057 467081 473170 464347 Dextrothyroxine 37948 53567 40297 32567 31479 35218 37216 43814 32415 37573 41528 42997 48454 47692 36385 31453 67280 70150 55976 59873 40979 43052 38848 42766 39381 38631 28853 34757 44489 50033 38688 37191 16992 18696 43470 40542 37835 41709 50479 51016 25703 30071 39668 40699 50191 51741 43002 39353 41751 37601 44862 44708 44253 44211 51930 51586 30657 31130 55951 49972 35661 48035 45709 35354 45770 36672 43544 53317 43780 36748 46753 62514 36635 36164 36881 37467 29869 28773 28943 29999 29576 29581 29857 29519 29423 29922 epibrassinolide+HCOOH 37537 38691 35450 35083 32859 34547 36574 36408 34238 34783 36835 238020 36339 36510 36840 232071 36717 35379 39065 36736 37873 35048 37891 36796 36050 37462 30973 36330 37140 37194 36084 39545 36588 38174 35436 34123 38405 36907 35297 37822 34469 38464 37594 36175 38462 33685 39017 38567 37737 38904 40136 39521 39249 37448 36585 34894 39098 37388 39095 38801 37147 37982 37694 232111 36900 39189 35886 37844 37131 36519 39964 36188 37683 38404 36376 37284 28703 28006 28353 26952 26746 28388 26294 26830 28219 27774 Ethylparaben 6361 3760 7273 7576 8634 4936 7051 458094 9280 7045 6907 12677 17378 15013 3251 5088 3722 11445 6573 . 40407 8413 7748 6710 7163 26062 9408 4176 40258 6106 5434 23255 21759 105106 47359 11566 6192 13865 16631 12604 11297 7102 6808 6277 3137 11751 6465 12465 14170 3812 8451 12881 . 6374 49629 36202 . . 1240812 129181 2943 10955 42507 41469 10314 . 38608 9540 31857 7213 8308 9600 29584 27070 25622 24251 38867 37074 38372 36951 36219 34915 33173 32361 30351 30965 FA(10:0-COOH) 449124 291392 461105 421394 294420 309916 677801 283876 614095 475211 225782 552507 739792 632912 204613 824483 380903 297116 288887 632306 205364 532726 215804 446205 551049 282123 948002 549144 271627 164005 625401 303040 575159 847699 433813 611559 190429 456745 597267 341664 680514 247768 225884 497687 25223 298826 24220 165568 303054 6258 219577 8530 5905 454501 199728 296221 148574 20979 9638 188484 14968 220390 276508 172167 570886 10880 321887 852322 404408 162760 7074 1151570 14523 13659 11711 12566 272857 271253 263765 264554 259154 260277 264856 254952 258553 255830 FA(10:0-OH)@8.80 21703 87541 46560 16051 75261 19984 21186 13631 17591 14870 20622 56548 24251 21728 16179 28083 14738 11407 9106 12253 37096 27944 18384 20247 37593 34762 30141 41123 21480 24852 12714 29653 14869 22318 27444 22767 20055 17765 33720 24406 21902 20871 46069 24842 27940 24518 52109 12194 35347 36556 24559 27825 19388 19183 41354 24760 11424 56191 49025 74767 21348 12909 35571 54447 37208 49834 51950 39967 32575 34846 8948 46808 30296 27527 26357 24988 22717 20294 22054 23434 21788 21550 20962 20881 21532 21951 FA(10:0-OH)@9.14 82634 76979 102068 100511 273788 71471 62449 48684 53737 133332 89610 128093 64600 40995 62438 57746 36836 39911 38182 98022 72970 88156 71597 72845 57363 80409 189964 124750 80423 109728 73509 97626 68533 64400 96267 222518 54379 80369 81888 71913 78463 60469 86887 113427 478833 368870 64472 61162 113728 42395 49500 65011 41309 35035 491358 86398 69655 92333 118526 116409 87787 34818 101088 102159 76234 95422 44308 60778 66447 151452 53202 178959 76805 77564 70889 71819 70360 73794 74763 70667 68345 70873 68232 69446 64247 67339 FA(11:0-COOH) 564538 371491 573521 528441 352371 390426 912417 416370 754325 660024 322003 560248 996103 659194 269622 1124652 542487 366140 438832 899348 301938 744944 300725 625115 866160 356184 1229207 777416 283140 169108 944197 352764 715990 990913 495821 724020 242768 527927 679135 353420 818305 262036 277509 566120 20221 378848 8388 191922 366134 4517 267001 6502 6506 607039 255356 376229 164728 18401 6777 239577 16628 281698 320318 235325 751238 5310 410774 1286931 491959 221376 5973 2158968 8124 7677 7149 7746 342815 342445 345104 346265 352477 352592 347078 362419 345263 358593 FA(12:0) 42695 78204 51136 28139 228422 55109 21519 19317 19046 15318 50434 54985 27544 24507 14531 41113 33333 47307 28397 34268 139467 47114 27788 26348 64395 66953 19114 93297 13486 22267 35240 23519 34337 94041 26547 34773 54615 299163 215514 48228 32715 19539 90857 8450 35504 65144 153665 87346 29317 50328 10645 34717 20282 47423 18104 200271 24616 82235 56969 52049 50737 68263 76228 122475 64193 46128 38164 39957 21091 26220 88593 32587 41761 43424 50131 50550 38955 39865 41900 40385 42392 43609 43078 45392 43991 45393 FA(12:0-OH)@9.51 33827 27477 45845 42686 44433 27791 38132 30426 42020 42868 31334 65920 48478 58505 28423 48748 30220 38186 29886 38676 26449 37263 31371 28486 30522 50904 66937 50073 38356 27295 34522 34503 20367 24888 38721 39238 19085 34003 43505 35939 36099 32984 49939 42641 9079 51508 8597 16363 40569 6232 17566 4290 4589 29183 35096 46051 22421 14263 11723 36035 7303 33943 29493 26744 35708 7172 41878 27947 39280 36686 9186 57091 6184 4834 5484 5504 23532 24269 22196 23144 24714 22099 25060 23577 27154 22222 FA(12:0-OH)@9.84 13547 90905 35206 13205 75149 16630 16840 8726 16568 9130 14746 30264 28947 19373 9430 24285 9695 11954 7546 13282 46270 24400 13304 13740 40720 34255 17417 46618 17020 5692 8748 9733 6922 9744 12028 13592 19054 17094 39020 32120 16858 11146 36758 5249 18708 7977 55745 5736 15076 40297 25024 12560 8435 16472 28152 21004 8504 71478 36921 65219 24987 14289 43042 62784 37223 51316 35045 40469 15064 14197 12432 49624 24656 25510 23454 21911 18456 18374 20875 17780 18475 16579 19168 15959 18145 15743 FA(14:0) 210383 403151 276542 111387 879986 259939 100108 71679 84750 69108 223749 203852 101175 81903 30076 157002 147810 267803 71600 86381 137791 58483 103663 132145 328518 273172 91954 338836 42020 42582 122565 77486 153072 406098 107613 124476 233987 260861 769081 189798 98969 50049 209826 37800 102590 210098 811681 130247 165532 247676 71800 143910 76221 158405 79669 155843 50280 471356 167131 169852 298229 292102 177207 487815 280067 199005 139359 152733 57222 64885 222663 101561 392123 393451 439151 446007 138407 139607 142681 142227 144668 146706 153146 156165 157121 160398 FA(14:0-OH)@10.15 84995 77548 113770 126447 106729 79376 141010 107652 139079 148380 91981 143453 169131 127461 53006 163076 125999 93481 104933 142376 83267 106353 98871 105985 135897 158642 190862 128101 95186 59973 122403 59658 70597 116403 79175 89330 50824 84193 155224 87806 102563 67420 111978 105198 8380 117037 11136 46567 110417 8672 46677 7258 4900 82651 53811 98374 49239 11882 6950 63210 11675 98925 75067 82400 109745 5361 113218 81773 101920 121940 9817 124522 9683 8901 9824 8712 67793 67948 68953 64503 62613 66590 67191 68245 65921 66963 FA(14:0-OH)@10.55 11367 69377 21481 11115 60447 14520 13452 8529 15009 8521 12441 23089 25238 14299 5799 18628 8842 17158 7094 9604 37855 19214 16868 11506 32789 32361 11947 34840 15788 5885 9829 7272 7159 10222 9998 10602 18290 11930 32640 23366 12540 6893 39056 5639 15613 9091 49788 7762 13062 37111 17327 10875 7453 15379 20996 13683 8795 63644 28924 45479 23969 15915 32866 54967 32127 49898 22097 25609 9839 8350 12772 40930 24833 23522 23058 21539 16044 16102 17949 16221 16484 16098 15427 16872 15073 17525 FA(14:0-OH)@10.74 9472 14187 12969 10379 17972 11221 6933 8803 7981 8450 10543 14158 7278 7147 7710 12080 10593 11996 8827 9732 11152 8311 8922 9852 15382 16060 13911 12539 7349 7883 8443 9262 7525 8796 12017 16768 15026 14936 15835 9610 13451 8396 14375 9709 15216 9287 18703 8991 11858 12326 6470 11731 9593 10867 13927 15510 11435 21519 7382 10418 9360 12435 12244 15043 11634 12310 13825 10677 8246 11663 10546 14169 11416 10469 11354 11617 8041 9022 8406 8407 10012 10581 10639 9971 9188 8845 FA(14:1)@10.92 37269 70761 39607 13131 85491 41292 10687 14389 15276 16432 49648 42731 27287 16588 13915 13430 16644 42768 19324 19644 13205 20278 12471 21959 70037 41697 8642 60686 13187 6576 24848 7331 20907 69589 13067 20289 27837 19851 126968 23480 23850 12770 36849 5756 8396 17194 74976 12548 31052 35698 21704 18560 11169 16571 11432 13225 6707 49617 10265 18216 35174 84386 24385 58274 38380 26938 24118 24033 15470 13480 14860 28344 38256 36764 49423 48683 18201 16543 19170 19225 14903 20767 20873 22713 23627 23114 FA(14:1)@10.98 37269 65181 42157 18193 85469 41292 10676 14389 21207 16432 49648 31138 27287 16588 13915 13427 12380 42768 19324 19644 41366 20278 12458 16561 38450 41703 8642 74699 13187 6576 24848 8165 20907 69589 13067 20289 27831 19931 52497 24091 23850 12770 36831 5756 7079 17194 59714 12548 31052 35676 21704 11042 11169 20475 11432 13230 6707 70180 10265 48628 19634 84386 24389 48914 27010 26894 30268 38064 15470 13518 14904 28344 38256 25763 31681 31246 15645 16625 17686 16872 14930 19122 20882 19101 17324 18216 FA(14:2) 13785 142437 45967 27192 62577 16336 13847 18065 33611 10492 22625 68054 42625 33876 27316 65468 20048 24455 14608 14577 126547 49552 36024 31900 70332 54585 19697 84928 23169 20601 20390 17134 14915 18885 12367 11888 78799 37000 59881 30874 30280 22687 105669 21679 17330 9494 90627 6879 19192 76383 19825 18560 24619 37842 48796 46759 12134 77229 44680 107572 38860 20468 51023 82588 65124 52711 84852 97664 19972 33716 23540 77593 35244 33923 34657 37807 32110 30848 31780 32472 31564 32779 33273 32734 32496 34620 FA(15:0) 43872 44257 45284 22603 119882 35006 14870 11066 15844 17590 33877 30324 33451 13719 12108 28125 20080 25582 15454 14834 19382 20073 14854 17539 30013 30114 26056 44489 9058 11719 16176 10031 22635 50412 15837 18747 23141 16518 81645 23524 13056 8691 44253 15219 10328 20886 56692 14132 32624 20204 15073 32456 8552 27970 21724 14735 7315 54688 19464 24624 37474 179772 25250 55063 29284 12322 21592 15140 11873 14007 18406 20904 26897 25694 29983 31636 21089 20748 21300 22227 23404 20611 23463 24422 24929 25123 FA(16:0(OH))@10.44 94720 180967 178475 83671 344701 96435 54824 61073 82268 51793 131641 134167 62694 47276 50270 104090 93489 128125 71136 103429 88858 76079 95973 103572 175270 127148 104338 219220 65236 46211 95265 56159 64453 160187 55297 72928 105645 86324 212618 74345 68868 63236 143495 43141 80249 61480 288045 49894 74919 35751 50497 84549 67748 89175 86695 66273 53247 152293 81346 85818 81744 107158 102654 168052 97431 89172 97748 114261 63254 65428 101473 233915 99499 166294 165361 163680 80768 84966 82112 81841 82754 76355 82549 84568 84299 88435 FA(16:0(OH))@10.57 50909 59961 68866 28745 80791 40555 20888 19453 38821 27033 39940 51830 29306 15711 14530 38534 27194 34433 28211 33885 54139 38963 95603 44430 59868 59144 40163 72070 22093 17790 36203 15949 18943 48923 13602 29342 39858 20885 78639 23141 23502 24762 43545 21068 35434 27078 70324 15574 41055 25832 28923 27714 16766 26204 53098 25505 16184 41863 58796 85818 32146 44049 38514 78879 32138 24398 32749 32685 21607 38747 29888 41323 48080 42450 42312 41934 24628 38334 27577 28868 36770 24026 33681 26403 31903 27737 FA(16:0(OH))@10.74 107625 104434 124772 151683 112982 100931 184632 136921 175061 185453 104957 167263 229689 147870 68020 222799 179816 99381 143735 180918 129681 160367 145864 153867 189125 176649 228751 153713 106416 70052 174691 63792 86872 119870 80190 99631 71879 98470 178015 87525 140439 63854 125165 106716 22331 106306 32448 61849 116361 . 56749 27278 11426 95281 57624 122722 60402 19910 13697 70028 25750 122884 93418 102485 101349 16796 107143 100420 102179 151138 52178 178605 35753 34644 35159 35486 87774 87049 90805 91838 93903 95260 91520 95487 95160 96320 FA(16:0) 3415411 12375633 13013751 3031325 18372099 3322470 2384612 1334022 3777078 1210463 5082870 7493171 1863474 1267180 872354 4916715 3848199 6257432 1812423 2328206 3799076 1452487 2373002 4152430 12018902 5651583 2247300 12461966 1431684 942387 1677756 1038480 2330760 9793180 1735843 3736488 7385084 3485450 17065015 3092567 2279811 1060291 11556069 1542888 3388146 1569656 18453467 1228543 4095254 11552232 1257421 4211974 1286352 8884782 4404339 1959919 1057618 13351720 5269221 9416850 4892370 3955516 6795672 12858874 10503025 11882438 6455649 7870329 1503477 1933815 2710258 13601929 11568776 11661107 12722935 12659696 4943276 4972193 5369812 5473920 5526371 5721435 5791169 5817363 5891664 5841673 FA(16:0-COOH)@10.19 16011 50102 49084 102099 15985 42258 31270 31192 14344 19802 24563 39911 34841 26992 61084 22075 28569 18911 28192 62381 44667 55386 12824 14302 8041 12228 44452 19414 25514 47676 24743 47189 38150 26265 37480 38174 17101 6838 20043 26507 28047 26781 14029 18146 23117 10994 29336 18550 29693 14282 14762 19657 23833 15348 101204 8709 30737 108726 23161 14935 8966 21666 36951 25669 26164 28907 17373 35633 47413 45468 29722 66330 12119 12659 11618 12791 15169 15933 19452 18101 16798 14747 17542 16544 32977 14556 FA(16:0-COOH)@10.34 40582 44277 151924 29716 290394 42897 27185 15047 12950 19733 27936 40408 17865 25142 14391 21058 28569 42336 20350 36155 22658 20623 14395 14283 16407 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167289 162644 163888 152643 157375 154667 153295 156708 157291 150773 FA(20:4)@10.92 252248 195384 335201 224193 259549 190609 206855 156872 187765 184157 186993 250379 218984 196854 166910 232574 237366 230329 254849 260882 196051 180582 204233 207038 273558 193026 174465 245107 206047 170834 155211 178982 212762 278388 279585 316745 284705 263465 233918 209755 211137 171281 337280 221207 276215 224227 324717 247853 269211 237762 182757 329081 177050 240729 137271 138529 136646 188068 207412 186240 176930 236272 158672 167276 188606 200471 185623 144740 152088 166279 151561 206732 203278 228981 172871 169196 178824 172802 157863 149561 137499 132145 124400 130172 123367 114607 FA(20:4)@13.38 234385 665000 877663 772411 526360 167633 337391 58444 422974 33117 375329 688496 146504 14771 95283 377581 191286 299287 361239 344334 303801 80670 118247 434472 947544 292919 236296 508548 90986 9658 8598 13314 130581 704860 26274 171212 1144466 245041 714317 140053 279686 19854 1173762 204456 513891 27752 704044 13484 586430 1099285 205490 1434860 22072 418190 601132 395745 42985 639325 1010191 869476 548614 846690 784078 1099810 373019 533659 697410 354019 35456 219211 274009 730084 406976 395843 532544 541766 710548 701149 787180 810373 810313 828053 825945 837853 870981 877149 FA(20:4)@13.52 33860 70314 158082 102468 69022 31012 36478 58531 72880 39622 45615 93844 20308 14854 95999 45141 26535 45038 68035 54619 31744 81349 16179 47239 124084 33435 49677 60677 91061 9692 29421 13314 146195 100549 12289 27064 134781 33541 80986 14822 35846 49308 233382 32847 73744 8764 95918 44798 81263 163661 33422 191950 34145 52376 62476 46909 7357 93239 121911 115031 79360 152923 99876 164213 47983 65887 86193 49514 141691 40161 36514 94616 52014 52753 68900 70415 91128 80581 93930 103154 90132 100108 96959 91748 110986 111509 FA(20:5(5Z,8Z,11Z,14Z,17Z))) 107584 222921 84752 109419 241703 176323 57810 48130 120500 67761 109950 139674 77175 73771 71759 141190 51037 82698 52014 50972 106876 55608 188019 107542 107909 147701 70906 124761 57735 51666 81862 60203 58604 110017 126003 235729 156407 153053 233232 222571 104530 117125 128672 95175 98676 117833 265179 145159 66138 121897 146755 107635 53860 70752 68661 79366 104051 234254 72266 87715 174700 162384 90916 129681 168916 199087 69018 83157 73050 65849 210534 376883 835280 848610 925095 914224 95224 93521 98852 95609 97870 105896 106565 107807 107522 109226 FA(22:0) 8860 12624 26977 39115 34364 9333 10160 6078 12728 5908 12209 17689 8573 4058 7850 15871 7192 15392 14739 16956 20097 9397 7031 13918 12491 10629 27960 22493 15093 4675 4173 3474 6466 15696 5951 9238 22294 7945 18788 6580 6720 9180 28881 19098 25293 5323 19721 4171 14224 21122 8056 17889 8102 111695 46328 16444 8086 25392 47146 34081 19980 16352 20031 28296 22748 17300 13288 19516 6669 25432 13713 23983 30664 29756 34212 35934 22618 22647 21628 21816 22322 23486 24767 24387 25550 23292 FA(22:1) 17764 36594 263034 32532 39204 18916 20047 11639 20878 17727 19219 27827 12699 10086 11817 17236 15178 21768 14257 20054 18190 12835 16370 20087 30124 19034 37699 38979 11046 9158 11538 12177 12902 25771 15261 21419 24099 14892 35229 16123 30875 11807 37103 13912 29396 12742 45103 11407 22425 24988 20101 29015 14749 38161 24628 15867 11453 45729 24816 39516 23040 20460 42986 36559 30067 25704 22915 32379 13346 14775 15677 34717 35574 35699 39258 40030 32120 31294 32568 32568 30868 34037 36069 36170 35999 35836 FA(22:3) 13540 39150 26608 15479 53284 15133 11845 7323 14948 5688 12712 21491 11840 6714 3745 12036 11073 18101 10662 9319 13239 8518 10208 20889 30439 18996 10645 19874 5789 3922 6925 4668 16049 45168 11091 14374 23179 10312 24807 7376 11762 5667 28603 10587 13662 6090 40285 8933 12265 20467 6267 19116 7172 17904 12738 8573 10387 39694 20194 29635 22818 20335 21925 35685 28535 26458 14351 20701 10014 9075 13690 44631 34789 34971 77410 77141 19396 19439 26870 29263 32677 37083 41844 43522 50060 50222 FA(22:4) 172897 684056 425040 185723 606280 160310 181617 117460 205720 71486 145945 361599 151646 115317 69020 196176 184688 226533 161309 152191 234774 135319 141163 195019 399877 233780 119533 335226 76603 72540 102455 80131 175860 433501 182555 226795 365674 185350 358835 99556 141602 113255 399588 134856 168545 98039 649574 131439 159734 350712 93314 188187 107180 276565 142611 152687 110796 613922 189477 363388 262558 253965 254421 424484 388511 420698 281788 384992 112131 108942 163658 744352 455743 457494 502851 499785 223171 219013 227531 234025 239937 249277 244169 252357 251070 252256 FA(22:5)@11.55 193463 655472 234955 154191 679105 266579 115161 81230 242960 102482 148274 321813 157247 118753 73615 211049 124793 154622 100765 92099 214765 100185 198454 222399 332018 248116 127948 329064 106579 71208 107722 84511 152637 332724 239003 300523 370275 211033 450957 233600 144795 112588 321445 111285 162466 117120 529443 144064 130872 274155 120044 174601 79717 213400 109452 122600 108489 455667 162500 316629 298288 245466 256637 360217 284085 329785 118680 116515 102279 122083 173867 563633 604561 618640 654266 660092 207538 208066 218566 222141 225466 233704 241430 243412 241695 246565 FA(22:5)@11.62 159061 1009059 444330 178429 933371 145238 158358 93059 199364 60679 182376 497989 192288 138881 54152 284745 476231 728593 189868 216020 455762 159036 129879 192668 896224 434898 181027 674649 121123 77051 103886 82322 220343 744201 165333 245128 508328 208014 567425 110095 143890 88634 668350 87788 181770 89161 1219350 134852 194793 657112 85849 217986 117266 451820 190967 207759 105393 925191 315496 597484 342975 312587 498200 805052 544030 755094 522928 542602 145412 123345 217861 1121059 741750 738036 804873 798230 297224 295239 326035 336847 338586 348461 359361 376034 378984 378382 FA(22:6(4Z,7Z,10Z,16Z,19Z)) 986845 2698792 995590 804967 2164191 1232920 944080 844614 1133962 475153 657157 1316695 973415 945756 817960 1730125 1573153 1473704 753281 811918 1547175 1014012 973710 950423 1594201 1432683 728965 1795444 1019604 864896 951712 966949 697982 906870 969694 1094539 1933481 1673995 2453592 2094296 978387 783839 1757954 911204 1071230 741955 2247228 930951 812686 1535786 1229264 1048522 788284 1504699 1058092 1127384 848270 2148709 945914 1721708 1536367 1369623 1415370 1786674 1814379 1541451 1453186 1163706 643887 773995 984956 2382876 2149771 2157762 2193154 2196206 1140115 1124710 1148811 1175696 1192754 1226956 1214414 1273878 1288376 1298506 FA(23:0) 20863 29408 85679 107766 26150 19218 32402 12474 64807 17813 38949 44986 32061 12874 38381 45884 20577 27741 40371 60707 54758 26089 13165 33861 29123 12135 46343 68715 26960 11383 11663 13789 16752 26777 26042 37173 55501 27496 55383 15729 28419 11153 47611 29513 41938 13022 60394 10910 67043 60037 33993 40658 14914 28405 159018 69272 20199 92437 83669 114939 44089 42294 130407 73682 79669 81156 65199 80078 26860 39947 25727 84380 43047 41413 50078 50951 57808 56870 59277 62240 62648 65317 64042 66904 68707 65930 FA(24:0) 13144 20420 43512 58358 68861 15263 17306 12559 25366 9528 18773 28223 14634 7027 13520 25301 13231 19046 25447 26904 36469 17586 11608 20518 17026 14220 29838 28452 18329 7738 6430 6063 9703 23478 12262 15557 31951 13804 28322 10107 11352 12417 46699 21044 30090 9268 25138 6722 23346 38001 10036 27711 12400 97793 43503 25703 21248 40952 53041 45854 37203 34039 33312 52371 40752 34637 26709 32300 11589 27726 18808 35266 36644 36381 41163 40801 31454 30987 34310 34451 34311 34616 35160 37547 37782 35505 FA(24:1) 15478 30214 57348 31056 46104 19733 23651 8668 26184 11440 20791 31113 13698 7767 7868 15857 17176 20799 15982 19398 18964 10902 12825 20995 27404 16953 26649 30796 10004 4430 8017 4547 10869 32075 14666 22680 27428 17617 30694 16215 16768 12456 40748 16119 19661 7604 37562 7203 24673 28523 13457 27355 8993 29283 25521 16986 10006 49742 28812 40913 21691 24625 29380 29602 40628 25220 21028 29224 12233 13782 11905 35717 29273 27965 33789 32935 25625 25160 24011 25695 27035 28456 26526 27546 28704 26839 FA(26:0) 25607 42313 129197 105063 31538 13396 17789 6632 118899 21162 40257 54707 15840 6045 24400 52927 25397 20147 32168 30648 28884 9676 22130 37965 38959 11477 35988 72934 26650 13155 9019 7378 6327 13470 21141 28673 56043 21206 49095 14101 17357 8595 100162 23913 31061 11293 41479 5225 50016 69326 34733 69091 9218 25757 78580 52498 12152 67564 60074 83723 40011 50885 52278 57990 41573 31623 34639 34561 14863 19935 28938 33552 33572 34007 40082 39254 56185 53309 56926 57472 55862 58773 60299 63254 60003 59012 FA(8:0-OH) 18146 29949 32693 10223 46649 15226 11812 6701 9268 10987 13562 29771 10162 16061 12276 13139 7688 8245 4727 6734 19801 15607 6368 14105 14553 16904 22707 26147 12700 27875 . 18660 17627 21794 25805 17437 12894 8853 17496 16391 16101 17260 26952 17365 15605 14114 24855 7238 33270 16800 13076 25451 14325 11708 40347 14414 8313 23522 45795 33269 9556 5936 21016 23384 13554 21241 28020 22240 33180 36104 5544 22216 8903 8372 9382 6877 13920 14600 14196 13149 12892 12715 12398 12067 12990 13142 FA(9:0-COOH) 4410554 2940813 4335370 4024921 2266604 3357033 5577217 2665153 5144441 4362369 2396632 4258208 6138792 4913952 2279314 6613783 3510192 2639054 2749659 5321547 2030888 4726817 2269256 4215853 4617873 2409889 7302674 4754292 2266926 1519207 5454967 2365581 4362945 6102422 3568790 4550663 1630126 3646781 4553369 2839024 4702354 2156059 1885139 3839601 127614 2470452 79551 1579944 2374581 26519 2027279 34040 30825 3451476 1769494 2740131 1458003 164944 32842 1828973 112123 1997212 2582829 1943633 4784709 30578 3042912 6613237 3641258 1842101 37999 9635040 62327 57378 48192 51677 2819540 2824924 2685633 2679168 2526370 2553555 2573867 2526337 2556433 2537424 gamma-glutamylleucine 49485 34571 34006 27239 42267 25964 32383 29627 21727 29285 51308 35670 18628 14432 23834 32878 22108 23436 23663 22990 25357 25965 38919 56613 45268 38912 41803 32190 23269 22887 36018 32807 37044 39179 48509 39644 27274 28143 38730 30000 37848 34135 30660 28891 28352 32387 25156 22185 42624 29235 19409 37635 28910 29181 36973 21583 22550 32478 36228 31029 23058 39301 26255 37408 32670 34066 32040 99205 58519 26036 20980 48079 68652 69278 62084 61670 23929 25457 23515 22684 21118 21617 21130 20952 21831 22170 gibberellic acid 4591613 4619244 4876768 4794562 4259893 4357670 4807282 4720326 4484711 4678974 4721898 4735830 4751537 4678639 4643392 4713293 4761289 4760368 4799923 4739892 4705933 4776073 4795190 4718048 4695239 4714981 4753086 4771185 4755378 4756171 4784849 4796420 4732025 4668091 4760049 4718796 4750129 4689950 4697887 4711653 4723372 4737310 4690619 4805095 4736182 4745406 4674497 4728488 4810206 4712047 4703141 4686494 4770429 4663016 4582798 4618243 4482428 4488212 4558274 4602750 4513617 4579850 4535099 4487170 4643409 4594255 4625797 4582763 4582468 4585744 4583592 4655207 4647186 4618655 4530726 4543387 3386988 3397010 3418010 3382008 3404292 3368000 3377788 3366619 3328667 3343551 glutamine 156026 171105 253855 245080 256377 242293 239338 256564 43311 35525 56766 230564 265468 178358 364494 304212 233722 224648 226903 241470 251678 254570 216459 228528 259521 273246 270977 276010 348203 244778 250372 214367 322155 287649 61089 191998 250988 264409 241776 272281 248385 233763 179650 235605 239407 232731 170964 155893 263332 240855 227818 233225 76878 290380 253302 246784 219769 261656 241197 249142 198519 231825 266283 262258 264521 161331 278573 177391 36471 240446 232992 72993 65820 61114 76370 65332 238388 239011 237042 233560 238315 233958 232681 240434 233934 232825 GLYCINE CONJUGATES (C26H43NO6)@8.61 25625 16974 67594 21043 13552 28823 107466 48462 26907 25289 23016 36884 35175 148760 29796 38147 30874 26505 25152 10235 67763 37169 14470 10273 25025 21032 24276 61143 49077 71096 28002 11708 149740 98988 28220 38880 31170 13442 21300 10495 45168 30094 124956 51202 59246 73625 22319 57054 37713 38438 28510 34716 85450 38435 55666 64888 21154 40410 27308 101453 38376 42283 67773 67607 14445 32015 95399 71018 15739 25511 48681 120285 24826 25263 13627 15149 31729 26882 29142 29144 40171 33017 27308 27825 29891 28861 GLYCINE CONJUGATES (C26H43NO6)@8.75 62839 28911 71980 29922 21147 20491 131534 48306 40256 54115 27586 67722 65023 298127 61270 54613 83624 100616 92056 47233 54956 32927 11162 35016 25701 26898 38681 171670 47704 177743 108528 65709 253044 208237 75311 145423 130392 56753 29975 12856 269575 105422 65322 34678 120208 220166 30813 72033 121614 84474 28591 70141 192644 81569 79324 87551 41957 61568 65444 166694 64275 40816 55113 52580 52455 106262 143912 55712 33525 49089 39262 205821 45637 56225 45001 45726 57601 57497 51172 54590 61657 55883 48176 51447 53210 51949 glycochenodeoxycholate 5329452 2608042 14541749 789231 6725189 1917024 8287660 2681528 2517833 2519723 5232472 5127095 6701869 10757753 3067324 1407723 985088 971693 4378153 467343 4114613 1316681 3509168 1115201 4505035 2061143 7283189 5330147 4441542 6164117 3975118 4345667 4139534 1430254 3396837 3249991 3865391 1307517 1176036 721707 3214851 2646961 13778586 5829215 9996372 16931068 604128 10205344 10885253 6899742 831143 11383234 2597529 2522252 14194888 7554200 2234339 3272460 5041419 9294181 2835817 5227310 2937623 1792312 913045 2279166 5484169 6276508 7231460 4874093 6092950 12850251 2973938 2651481 2570145 2629180 3758445 3756536 3755879 3752217 3804181 3840992 3824895 3844998 3831521 3840243 glycocholate 1451225 586881 1779594 79888 1014497 534244 2119058 545191 312241 337682 636879 1265269 1103254 3837283 176216 275264 543552 1426485 371573 86822 735789 297593 493489 122425 1147751 311114 572341 854968 905703 1711040 850005 503626 530175 342261 863514 651501 824460 69863 344822 165402 1283573 622473 6014370 1419861 2003911 7654849 116728 1799631 2454760 1257028 76300 2586494 750020 611923 3028606 1672543 353659 375607 1201428 2707820 1114617 1838768 437439 262055 147519 430436 230058 333043 1077533 1276183 1531701 10505888 929852 926988 991075 968084 834861 823379 841336 832830 845261 841594 857282 859238 859081 847724 glycodeoxycholate 35579 10102 33295 5236 3529 21166 17229 40984 35776 35721 3242 7765 14569 24231 4533 14160 1585 4699 5855 2648 87132 13103 63195 8709 98845 23659 6629 11364 95616 19773 12649 16034 5114 13539 5675 14250 12563 10673 9640 4199 24522 6304 735872 158906 32112 195976 2762 19996 50824 13344 4493 66969 8825 35290 16166 9101 28474 53768 12425 22686 43531 4643 48733 19382 6439 4760 2696 179635 38544 9809 5538 64700 11782 11223 11828 11736 4033 4919 4084 4174 4518 4868 5165 4140 4710 4329 glycohyocholate 48652 43205 152315 35194 53285 88249 403964 63901 71777 43437 34804 45469 51963 281457 33595 73336 86803 111395 42843 13268 179832 43447 29307 20905 63129 34254 57261 146799 208549 285502 97450 29047 723994 581597 83721 80266 56694 16867 49607 18862 218059 60263 578898 140721 172748 220423 73668 135166 96116 133529 26098 65264 111410 126050 148065 237997 36664 82589 62249 299593 110486 93054 164991 74704 64541 96280 253354 159571 55318 44623 119205 586348 49651 49809 50396 54944 86344 85223 90066 84190 88502 85766 85925 88203 88879 88820 glycoursodeoxycholate 416605 279211 1110213 93106 1008614 330466 623552 314916 185225 64786 404628 325235 288940 940926 182795 169956 33624 48370 228800 48295 378366 150744 240337 101054 1103773 384231 758679 870552 70228 100480 479881 117975 925548 191201 144669 233441 308757 107768 125266 61538 242072 168065 614297 220979 869933 1548572 104937 760425 556882 410003 93659 1123922 620499 314178 498170 370205 173235 347852 456252 1481891 284803 401904 273711 176477 85420 182394 487678 562926 775454 263740 575499 529366 480502 483239 508966 508532 278787 281032 280173 281702 285191 284647 282646 290681 291544 291655 hippurate 158172 174608 198384 111883 180431 807112 318750 146311 100902 70118 63058 142671 2009168 116445 177386 145349 29626 95285 149880 1035836 95320 159980 309198 397228 13959 47931 153985 99689 2002071 137017 154121 400529 115740 53427 202132 2337634 177211 124218 307917 143430 367039 152373 108075 259569 248009 258911 125533 106005 348040 65908 56905 178431 38973 21378 145716 264099 453633 212146 72204 461150 705359 695401 175298 179608 97031 81244 163826 85944 198879 148799 112391 65696 184543 170051 152111 153433 219831 220402 211710 204913 202483 198515 199379 189100 194120 190607 histidine 39863 60372 96009 79837 71569 71178 58394 74030 39907 41837 45555 61989 72217 58456 77342 39336 71731 66841 87707 65580 70200 71349 67794 68994 75583 72013 77359 74748 76244 68761 71836 72284 92001 88955 46836 39163 71653 74070 83890 70535 77587 70064 81084 70709 80871 88948 55555 58316 95549 85632 61446 78278 44785 73101 88366 63651 28595 74347 76695 74827 66792 74652 78020 77722 74377 40880 83659 106451 42195 67976 62675 155569 48967 46517 43198 44890 75751 77526 71322 69853 71647 66896 72513 73573 72889 70954 hydroxyphenyllactic acid 32176 14460 39433 29726 33054 42539 23999 15175 45298 20227 27369 27007 27568 25247 22333 24199 17564 15282 14124 22924 15345 17276 18534 17777 55955 16454 40437 21760 17684 11483 17492 8352 16240 10619 20263 18747 13886 8042 12279 20052 17424 16381 26926 22810 22577 32000 4468 12052 24934 34304 10407 16311 . 17184 11461 20363 6957 3364 11375 13074 25097 14175 19441 5610 35250 15566 28831 3552 28749 10665 18140 8452 13881 15884 16718 13672 13691 12614 6606 14235 13493 13916 12606 13290 13293 12710 hyodeoxycholate@9.98 41008 108700 79500 44292 88715 226282 95675 33943 127546 118084 19882 128773 122050 48910 177326 397552 55319 55643 25193 144463 53294 87772 250438 233009 5385 272804 61513 57651 54973 88949 94090 125009 144725 42448 78663 203841 97232 111861 100166 166240 71220 87081 54341 73488 158942 73694 87842 42241 80061 37521 85701 66967 129922 25251 57395 63102 34914 42082 141960 201582 97024 159199 103017 94990 92435 154737 67379 68590 139480 115916 226976 60325 245794 251612 248965 253374 54825 51425 55581 52349 55858 55351 54284 50896 56326 55879 hyodeoxycholate@10.12 25788 226660 77489 89921 70040 179843 38036 19065 114753 77109 12452 102096 154057 41579 106918 315602 25726 67495 44595 124144 57080 69615 199010 186393 205587 214280 75378 22261 44908 40083 75326 69697 114777 45382 157867 346032 73544 79551 127219 119996 62617 28506 42342 295341 126238 112698 59158 27063 151310 147574 135879 32331 40237 22469 102267 207601 34843 31087 201710 160398 112725 135303 79146 146418 237593 243095 70582 83834 500637 138223 179189 62758 192810 201696 196863 199029 78002 78149 81418 77919 81842 76322 81558 80506 79739 80944 Hypoxanthine 30451 33005 27688 35612 132215 31845 18456 37781 2995 53334 26616 34801 57820 40792 25974 25848 25131 135876 32740 55134 50823 38371 38212 33347 55621 57590 18551 23112 27947 24012 33782 39474 27351 16540 60337 17999 390834 146587 29079 64587 34799 29974 25340 22067 58618 299595 74288 76220 46644 13887 20557 62156 64074 36698 49886 51801 56999 91310 128876 41307 107243 84496 407741 40573 62374 42337 42248 82161 47502 43427 30659 84125 8462 8736 7009 9302 31576 39175 41407 41464 45687 44234 43705 43552 41271 41473 indole lactate 120182 161804 139888 169415 108911 128426 92795 138941 143029 183574 152859 127540 89918 90323 104190 107573 75708 112769 146915 110861 133441 105594 146499 186535 132698 131158 143680 114527 85982 58410 103669 59569 134292 139284 121335 102527 222487 202502 62792 98758 148772 96956 156788 190141 121766 135021 99951 100123 92039 82091 70142 62633 84512 . 87586 . 65205 95455 85243 84752 91817 75098 72585 108776 140362 93413 96126 97779 98453 104412 91443 186975 127881 131644 111299 110328 88810 89400 83984 83292 80798 81079 80448 77505 74362 74095 Indoleacetaldehyde 54599 75135 62284 75228 46224 61158 43107 61664 64083 82175 54707 61874 42119 44400 51651 53854 37574 55227 71662 58049 64859 48354 66060 87451 66257 67373 68246 60326 43907 33086 54751 33499 67196 73025 50923 52228 113162 85725 34312 49333 74663 52680 75509 97807 56115 69420 56539 55570 44020 42587 39649 31577 47370 . 44554 . 29143 51315 44992 47617 56161 36101 43336 60789 73149 54390 53309 53286 54447 57463 53627 94937 62650 62019 61321 67214 45245 43147 42080 40611 43539 41526 41746 43188 41772 40876 Indoxyl sulfate 1045562 1968244 1759352 1289296 611950 595131 719700 868622 884152 1650459 573021 1307382 1465077 1002306 584970 795842 595931 878131 656260 1412048 593717 932102 1379851 650834 445919 1109457 615843 675515 1530726 749705 818431 962658 1625327 1575402 1962835 1591728 746264 1024266 967058 1332088 1141248 821929 471958 714326 1335446 1120691 711034 1339939 1917878 1139272 597742 756048 1001662 572884 2072848 1722621 340463 471490 967635 936176 955277 795714 603397 658191 1093628 932725 568641 348564 1330159 1880492 991031 1240098 1087393 1096327 931675 917232 829187 827508 793108 795770 767755 761093 759815 740199 720186 737443 Inosine 73997 73307 57588 75453 291839 67154 39121 77277 10566 112091 53585 72359 115789 87374 49321 53631 45290 279505 63675 109493 101263 74988 74935 66026 111991 122250 32659 40522 54510 43274 64239 83782 50294 28372 119111 33618 816185 302718 51461 129777 70785 59283 50999 43308 113483 602993 134809 147617 84177 25834 36165 112895 128268 64999 91244 93550 113016 172752 249864 79159 197893 153038 804910 71062 115227 75663 70871 145243 85901 76869 52267 115169 6197 8736 13127 12730 84550 82584 82610 84500 82466 83248 81690 82618 76351 79383 ketoleucine 405612 437787 481845 387564 444517 399542 451523 290111 350339 297091 351855 475013 347224 348386 251458 323012 314544 241397 319235 256893 504433 450856 451768 404813 464812 441129 372451 435313 333033 189006 414365 313760 327277 342815 472435 431174 412739 396775 440445 375192 307772 344743 449184 381053 334103 415072 311064 337634 304236 371430 427290 344517 305831 322753 399312 313004 355909 375855 316199 404400 346992 389696 359905 470007 354761 299077 459126 399604 390376 350959 307182 443174 292073 289317 292994 259310 330717 335823 325717 317049 319325 322409 311667 313973 302969 317828 kynurenate 19029 14653 13842 15387 18828 8416 9446 . . 4712 12311 14114 2906 12588 17146 20556 6299 . 10585 6032 12401 9085 13445 21911 11932 10370 15721 17811 10284 6031 14097 5852 10706 14293 12008 7223 9209 5901 . 7584 7564 19139 11914 12881 5049 13198 9672 10943 2374 7601 12543 11652 16518 . 17098 10061 6479 10229 11632 10692 11552 2502 9773 12968 9584 9953 9216 9553 12896 11849 7020 8333 7620 7019 7297 9326 8819 8185 8625 7969 8592 8787 7963 9112 8809 8269 lactate 27903 12549 17803 17611 31063 15194 19445 22948 13634 23645 38089 15527 41779 41291 11188 11068 8200 11893 59240 49615 18592 11014 30527 16464 12028 12822 19777 19062 14423 23408 14349 20319 12253 14055 22635 19626 10474 12280 16164 16792 16114 22059 13110 24869 22752 12518 14265 15673 21265 13924 17672 17542 13343 14276 13572 16618 19159 12271 25994 14959 23773 23985 11437 10170 12934 12297 11799 35003 22815 22068 14474 18596 42210 42400 36546 36612 16217 . 13886 15377 15749 15698 14189 17059 14907 14774 Lauryl sulfate 231964 289201 227046 158323 238611 176419 728851 792447 159507 182276 254794 474488 308768 529084 307963 373811 242873 305115 299575 423374 317233 392793 386382 382288 234449 218923 208798 212448 1196227 276896 342933 236765 346310 613877 237841 229695 229384 291536 220502 307944 285575 329793 866904 186659 227692 671998 237135 259682 252958 328780 216522 297230 281832 319830 230468 278774 255982 324240 306773 194529 258785 1009270 1485583 265803 227739 195336 201306 171961 283703 236412 239439 167695 242382 255990 458549 440783 303954 169643 200106 299258 320388 324564 310380 326430 307331 322154 L-Glutamine 351324 464296 630596 324397 140115 148858 322758 484430 227661 645531 289697 273228 384527 404693 539925 656824 303966 202669 50923 804079 239997 243080 110542 84886 73864 55828 575632 364714 746484 386190 248970 381147 698194 839966 408092 518503 694627 737998 315679 489989 626457 840410 198751 280695 252939 220041 387280 400631 282870 129275 252313 333236 393584 143073 566848 369823 188288 296255 386024 345510 469295 362029 380290 451519 342907 631215 383239 309663 265684 718259 156935 214565 309795 307085 321172 309711 258137 258807 262386 260467 264130 263447 262820 269250 266731 262736 lithocholate 3857 40089 9062 6614 15573 9187 27522 40988 17294 13566 5167 8568 9563 8594 20140 11327 19971 13464 44343 11357 41314 42400 9862 15823 . . 31958 28052 8281 8851 33104 10597 36768 24303 32741 8574 28787 4453 14039 15738 6426 20137 22434 7271 19935 7578 7522 7665 5157 18902 6265 3800 26429 . 12808 10984 11456 7913 7760 5930 7980 5212 7031 14185 2743 22095 5079 33093 6231 34327 25130 6371 12689 11827 9986 8132 5455 29211 8448 10417 6991 20417 28933 4864 6044 27265 lithocholate glycine conjugate 163385 32577 68077 13229 66303 30832 160796 21489 77423 103889 15575 63058 64780 69504 . 32340 79576 14718 52304 119572 33556 3684 6087 17573 . 12098 18408 54466 106650 288454 68563 144649 6996 8735 102833 122292 58586 147935 127648 59014 41759 47602 10713 62862 34442 65188 97803 34226 65170 27340 38005 47730 25908 . 141029 . 28383 79769 69229 73824 61478 22716 7022 38913 69091 52126 83936 28746 59664 37215 23204 64256 60102 78530 76537 62315 40792 55094 40947 38058 37837 38000 36040 34159 36007 38893 L-Lactic acid@1.02 2021763 1693169 2009606 1761247 1225666 1456274 2073757 1717874 1433269 1759297 2321717 1887914 2126153 1796187 1600451 1902149 1629109 1176378 1822264 1741848 2227743 2248010 1773028 1657667 1720315 1617921 2072044 1910579 1919567 1435739 1980444 2085124 1972255 1810022 1575789 1570477 1421604 1687808 1640831 1523726 2041985 1965434 1813238 1853829 1791868 1623994 1541996 1782290 1482486 2016711 2086519 1426904 1753881 1773254 1795648 2136458 2041518 1710134 2106036 2277051 2219756 1982975 1788254 1855395 1650124 2492199 1587489 1558174 1636627 1547199 2019101 1151076 1373756 1289014 965355 958012 1991027 1982249 1783943 1783767 1690683 1656046 1677285 1602853 1550952 1570497 L-Leucine 2051394 1613609 1681989 1539556 1543356 1574145 1486581 1693299 1692390 1746311 2050092 1793126 1602154 1136638 1678652 1679772 1705600 1529360 1502195 1465930 1723734 1615283 1975645 2739549 2304150 2166516 1822553 1334749 1265330 1376523 2127942 1340519 1581267 1744813 2364010 2017820 1590731 1783769 1604245 1352945 2191395 1331903 1520962 1435737 1893470 1915719 1042139 1344621 1670626 1563209 1256547 1996654 1665573 1364551 1590653 1244248 1406930 1432488 1198540 1298194 1240940 1710770 1609311 1611043 1661896 1571041 1451104 1321753 1982896 1419920 1596119 2192100 1343202 1454488 1331408 1338059 1401286 1426757 1391776 1388149 1389722 1163591 1257925 1446484 1319448 1258573 Lys-Phe-Tyr 20618 47265 70604 183161 23147 5532 55804 102701 . 10815 63647 79546 32455 15870 155167 59842 76066 228584 38165 114317 90703 72745 45665 27732 57327 78556 118284 37878 34526 31516 63344 36811 23383 40991 54705 43384 24556 14773 21817 21164 63708 76983 57968 48339 68132 71695 32512 15610 162898 212785 39179 16766 8079 6681 70826 73286 249045 90459 30541 35578 . 6469 . 9031 . . 60730 123076 68168 49531 97689 11998 66973 67117 66698 66512 34206 48989 42661 44287 48822 40004 42922 42164 44152 42335 methyl-3-hydroxybenzoate 74714 39354 158707 82550 14283 14520 320342 1067611 11412 20583 21348 26996 157175 131516 17080 86602 294007 215013 139234 49096 149756 434665 240830 228636 215139 66552 141796 119893 680326 411424 36040 185611 1205177 1610724 269932 98645 687288 1201476 28214 31288 35797 28515 166283 51660 209425 6323 71156 156653 678267 402950 65375 65437 240601 21069 87482 57563 224074 59776 1319647 629289 38789 527068 71616 106707 14360 11970 604561 136170 79032 281560 613133 46183 205934 204292 203966 204786 233765 230705 231018 229506 232679 234137 232142 237300 234152 232473 m-hydroxybenzoic acid 11064 4873956 11146 26335 21180 20273 91679 49401 10420 19646 10491 26099 11495 11846 28157 7891 10194 11331 29153 20570 20088 15516 26506 8725 47400 9626 16364 14027 15208 16765 14046 14243 162556 15159 19621 14694 18386 7402 16026 6193 29617 5581 91324 33787 16277 63466 13484 6373 9100 5019 11977 16216 16697 11477 20933 15618 11435 22406 17959 22682 20059 40427 16523 9250 6682 1818 8120 11506 17840 6121 14329 11372 438676 419649 418912 417939 251681 256350 245695 242865 243142 237681 241881 244470 242190 237735 N-ACETYLLEUCINE@3.71 2206716 1773471 2010032 1946313 2198912 2041808 1927876 2005718 2005018 2022494 2118162 2035489 1939032 1890117 1869878 1960593 2009713 1902823 2059269 1697641 1968284 1947001 1810776 1963778 2068865 2068586 2009693 1972142 1904146 1937130 2135887 2051754 1865144 1942475 2102003 2016216 2055467 2012784 1984447 2021363 1971270 2037163 2121485 2132597 2158472 2058284 1974250 2009060 2040941 2112868 2061791 2196741 2096053 1985507 1986096 1991497 1963506 2026490 2061018 1972862 1956021 1865025 1869246 1863503 1848639 2020499 1913879 1939273 2010551 1990598 1925081 2041039 1953112 1974472 1947103 1932005 1994767 1962914 1911033 1949806 2005054 1946571 1900298 1969660 1974317 1896342 omega-muricholate . 25736 15036 102263 4682 20320 118583 64160 10108 22435 59273 11775 25366 23486 232201 79557 28869 6612 15342 20333 222912 50206 67687 105098 28562 34218 131514 246292 47144 12777 11558 4272 157581 67028 33416 20651 35250 41116 24987 25803 6630 196778 79858 36368 40152 46612 8564 10980 26783 65008 13983 10288 371429 113271 16646 28420 27925 147642 26872 35581 21913 25839 379147 351664 33809 22514 49696 126592 38284 64865 37388 68340 15748 14147 20180 25886 44489 45923 43298 43714 44201 44962 46527 43097 41800 47878 p-Cresol@4.51 39067 8718 50016 17507 28584 7786584 6773 11270 6419 15401 23436 9238 15015756 14226077 8259 22796800 16199 31690 29288 16795 17682 23844 5084 12210 13522 15422 10053309 27119 14351674 17796034 12349 37961 12170 29276823 29744 11722 23472 32054887 16707 17989 26384 38821 27741 8803270 3986981 27199 17478 13256237 8183 1877890 1746 51329 12099816 8031 5515940 27747 9010104 12348972 17178087 17275 16771813 21929 12747483 22720 30939 20082280 12239 5685467 5425 12980 . 46513 29519 30482 25444 17152 8074402 11935 11439 9900 10204 8133 8947 14945 11161 14622 p-Cresol@4.64 13805314 14587645 20238394 11646985 8110841 7789913 14102707 10738054 7252788 35672779 9062810 9683545 15060402 14203875 21344337 22796800 8915734 2501864 463022 25411244 6123138 2914940 4138226 2666842 226159 378599 10048884 6814200 14352293 17780697 12961609 16391115 24884043 29208825 7637355 6316215 26438721 32054887 19021437 22975608 13872659 15991983 4603680 8790899 3990712 13253351 15028891 13256237 4218742 1877890 13580637 14938764 12105949 2166623 5515940 7175023 9028111 12351303 17178087 13300982 16724823 14388410 12716077 13023794 6250986 19977632 9255447 5683755 6702493 26755125 1151706 2718338 7252539 7249434 7376060 7350714 8056867 7968149 8110311 8183245 8358562 8275027 8186627 8292959 8255219 8263952 Perfluorooctanesulfonic acid 163385 181157 479087 375149 188064 140252 137694 118193 212378 168201 189529 210293 88701 85964 251155 269833 141802 133354 183940 177722 205182 179396 114509 129042 93721 79389 90043 114321 208101 183469 106916 100321 118488 123846 195136 197708 205353 187353 292848 246508 195820 148864 135073 90654 111332 119654 150985 114947 99429 85311 136000 176882 101619 126369 119735 93190 85112 104301 157144 193875 92268 87052 98141 93438 74971 67885 42770 43110 69488 61545 118288 204674 134262 94766 179333 180579 137824 131291 135236 128185 124648 124014 125117 122187 121332 122989 phenylalanine 71023 . 32498 84578 43529 . 67020 77865 . 69392 50013 82539 96047 43283 41248 82563 . 101746 55260 92368 74256 68819 47810 47583 41831 35793 23542 79155 89324 49614 38147 46953 36804 77570 39930 36287 44064 47092 52550 48196 59239 35715 62586 57777 25033 54868 33108 40901 52724 45558 28946 47891 34043 52355 72403 47004 30991 45933 107166 73268 36669 65850 45977 43264 39764 36869 37734 . 111211 47378 40057 . 101751 97635 98652 92471 31526 28128 33204 34243 32501 31044 30587 22411 29775 30731 pregnanolone sulphate 1343965 1923787 1610527 1134361 767195 976492 889513 866330 1958919 1947290 1218936 1873013 1667190 1860876 976958 1048104 1286080 1441729 1229268 1650274 1098133 1194001 1344885 1182528 1323259 1251593 1317180 1602909 655304 474146 1279274 1577182 534874 581378 1503898 1972389 1561975 1893210 603962 525472 2078961 1732659 1272863 1453696 2411567 2365720 349049 302303 636095 542363 594262 680062 614242 493514 1254664 1263481 1433149 1569427 732454 714506 1232345 937765 799392 911626 1827758 2407344 999107 864987 690486 656919 765177 700249 2443899 2449774 2427616 2394170 913815 933776 902015 883271 889646 894536 909311 894255 859487 867063 pregnenolone sulfate 220327 292793 534249 368213 124160 149865 329416 259947 425961 388043 360262 482158 352844 386000 275550 274949 760899 1428491 425099 590765 212665 187992 351951 323216 505075 345821 697240 713353 220466 136744 686634 596328 106662 112202 532538 682129 509815 592340 241517 114754 474315 471154 539153 376154 823391 850905 127821 83650 198534 235912 165921 206629 275434 265940 419348 453845 655062 728424 310286 343918 267798 434452 232348 412446 576525 920489 476000 342394 166577 145820 301950 280977 580615 590406 599375 603767 293826 288239 270591 293205 298994 283011 291400 287997 295699 289877 PROSTAGLANDINS (C23H32O5) 138340 203211 31575 123483 15796 26872 169305 107144 10644 14683 40801 71412 30519 13191 40862 78537 26920 9567 154297 156796 47714 107654 16939 99101 90778 33230 44511 50379 15946 17012 84664 83388 182363 327227 10482 164315 76198 57047 91370 13803 108249 107270 114753 212900 67720 75196 149273 83630 66313 156973 67758 7113 118359 434720 75421 136351 23677 127151 98580 101767 114747 90311 34537 46522 170322 370695 124368 432259 89552 32045 86257 142483 330738 333339 367324 364236 88354 6086 96072 97187 98292 97047 96707 8158 101001 98048 retinoate@11.10 18059 16662 15274 12763 10328 11553 12293 . 8406 13435 12702 18739 12721 19805 14947 12544 11596 22673 20577 9581 16649 . 28730 14522 10553 13041 9277 9356 11634 9605 10107 13027 11546 13592 10674 13128 8927 10711 11607 10761 7689 11850 10203 10658 7768 10794 9491 8800 14400 8760 9264 7783 10014 12627 7512 11635 10618 9316 8125 8197 11540 8517 10984 9192 11324 10319 13700 12289 14660 10927 10025 20941 9304 8618 8962 9709 6872 6259 6966 7139 8073 8369 8472 8533 7606 8225 retinoate@11.28 128307 363309 215175 152749 302442 136844 161135 93832 204449 56341 169023 251932 146025 89449 75216 198446 134281 286860 80394 117816 174070 95191 192956 234956 294696 317414 125549 288862 108744 103390 125749 76256 133150 204719 131780 134218 306494 153073 387433 152709 141828 268192 181191 234053 405015 102416 594078 93909 102768 262631 132275 157837 190570 252300 321453 86567 88212 355610 436282 352710 206883 128906 201501 332660 298054 225022 208368 181080 97270 325607 216435 177598 344289 340095 394065 398163 157820 157149 172260 169581 176444 180141 179059 190720 184055 188039 sphingosine-1P (C18) 1009313 886668 986838 788017 532782 648532 809160 712705 784847 620811 802069 918835 771882 715663 621220 854188 939847 551754 734932 717736 750283 820682 652458 915103 1093938 891709 761768 701554 588608 584796 796309 740345 680730 888587 499249 583349 731260 494577 950648 645606 686256 588187 849001 647495 826465 569795 712945 613762 770460 983632 538848 511214 737772 837010 914505 944811 496278 704647 737457 949006 846326 710282 849033 776950 946775 823922 919377 1665652 829642 613160 792455 462916 463287 463031 458610 448195 721845 708685 758431 739470 746318 752244 737252 719290 715333 730169 SULFATES (C19H28O5S) 48593 49201 82148 47161 39560 43755 23106 29023 81363 64583 84295 85528 100440 112255 38017 49879 83189 94459 83156 110474 34007 41830 68623 80115 79000 69704 109565 132360 22966 35058 89693 127673 15393 15615 135486 167781 122280 148651 22034 29417 183452 180514 97748 93380 200209 173897 20279 17293 26794 20554 33979 56050 25139 22997 24843 20814 94549 92947 18200 18716 77000 74739 19992 23352 200930 154495 53459 51733 37745 40470 55217 39793 198374 224992 196164 209624 56011 60958 49189 51720 51079 48527 55451 51774 56732 53703 SULFATES (C19H30O5S) 190894 305373 245525 129211 149119 127493 104054 100342 . 227330 326885 191245 213239 216797 110400 137384 183716 92256 205045 310968 91806 121114 766253 636207 451088 462908 493714 562082 58624 76117 252768 348145 126791 116967 614689 903553 422915 586768 93963 97461 674368 606289 334366 375094 511801 556046 54655 48137 54403 48580 99684 113363 144221 147833 34613 48937 522512 404451 21953 24780 398822 456751 52589 58577 391658 439029 168749 245286 106737 96455 153732 101256 1152563 1161924 1181085 1157683 138183 184703 182045 189277 191795 180615 195289 194467 184621 185011 tauro-alpha-muricholate + tauro-beta-muricholiate 51174 23519 16237 7756 17883 24981 53771 17110 3986 20242 31937 39150 4064 29473 8620 7351 10477 15584 50712 19538 20432 8996 4378 45446 4231 . 4247 15787 26495 32247 16692 8060 91092 31037 73035 8119 82432 16520 7958 6789 12869 8510 58147 15700 7668 26132 10758 57412 12958 12647 28485 10481 19658 16837 29955 24680 14756 5690 8708 38161 18660 16992 19426 11378 46080 50518 61436 16068 10184 11073 8450 55476 34248 33164 32195 34938 9516 46977 11357 12586 11864 11246 45021 10266 10061 9580 tauro-beta-muricholate 47311 24032 24274 7764 17883 24076 207834 40037 16066 20242 34347 39207 18826 176663 60672 37259 125906 189070 51005 19449 58756 8996 . 45446 4188 . 22544 107665 62605 179314 223475 70890 374847 299553 72970 112053 81991 16520 35781 6789 170062 81928 50574 19792 36037 125254 51235 158880 68722 47417 28485 31192 98323 81383 106607 96660 14736 22413 36719 141227 60770 44295 41689 24686 46080 47348 64171 15608 24323 30180 15131 258176 34614 32535 32005 34938 44744 46954 46684 48235 50201 47891 45021 43876 46200 45257 taurocholate 364961 251481 187241 . 248630 117223 1157245 201894 50778 58092 147439 195204 79221 459755 32357 27440 163696 292253 53156 . 99360 10118 57815 31068 154351 56181 58988 122955 222514 610714 337211 217797 203503 84348 179197 111510 121925 17085 95565 . 202298 72910 1345678 268322 189010 1311079 42896 861017 454671 178205 29003 369562 87067 92220 1548136 390200 41178 42043 253861 569652 277580 431843 45551 . 24450 43615 23665 21883 335522 271458 83626 3116560 194151 194015 197347 185338 178885 175122 178878 176282 174294 187806 182588 188695 179888 183048 taurodeoxycholate 1720272 1026027 1893888 69840 1884443 528716 4807482 742278 705615 498876 1214586 1182106 874560 2320501 333578 212202 421135 401036 558850 87985 659022 58305 601991 344804 794352 399135 1152429 991929 1293495 2306268 1578295 1995138 2249807 320702 821172 653482 750128 80119 349227 132170 570612 468651 5391239 1488032 1170613 4877996 191237 8251944 3254829 1624780 134850 2534370 812094 474738 9209064 2101349 259328 331166 1484493 3077040 717773 1707612 407201 173434 112410 258179 406097 544938 2521619 1628290 531858 5538847 858095 848526 898754 899066 930466 915334 930339 927900 936183 941367 937687 953403 937248 939935 tryptophan 6416676 3144790 3865473 3070032 4323713 3433415 3037770 3626409 3359121 3938578 4824641 4346552 2732297 2405413 2677878 3637851 2601941 2490840 4104034 2164240 3112938 2865651 3269250 3566484 4366781 3701758 3816049 3315991 3110552 2303271 4518419 3348085 2283811 2541728 4589302 3906322 3528431 3282759 3460993 3951187 3577305 3993447 5380637 5572056 4191459 4292955 3088828 3330538 4273531 3392744 2857472 4720576 4209560 2986696 3222653 3396604 2485810 3420691 4664029 3922058 3298004 3688925 2732939 2887040 2916135 3116449 3054743 3239272 4918786 3111304 3258803 3683744 2582994 2564160 2345297 2342760 2459643 2492691 2397486 2382792 2342116 2321322 2308788 2303906 2273478 2294886 urate 16267013 24712482 16310392 14032498 17225106 19224232 20437612 14317828 17531773 12886780 16771255 18087083 15802917 18089352 11787222 11800548 14200426 15240013 15107004 15051001 13656714 10349607 19458583 22927349 20625519 16699158 12971845 14212118 12811787 10282886 14718516 14789096 15924714 14830429 17378818 21373918 14387446 13881017 16593436 14858913 13856815 14493579 10509025 15913458 11665145 12878962 18687486 13402894 13945399 12531239 9555892 13128579 10140527 11064793 8755244 10178582 11443085 13608299 10463770 7136165 11187355 10589710 6513133 7723526 12850574 4870106 12748498 14950676 13431978 11086019 8911722 12870854 4260150 3996672 3791241 8395844 9568877 12304757 9567042 11917056 11704560 9110573 9004818 8850988 8650418 11343505 ursodeoxycholate 13613 135870 33999 98054 145098 261159 38291 94916 49448 21060 147590 68884 46419 26126 185123 92783 4715 8848 37928 42797 142388 88224 227213 273355 260217 200110 683630 370564 10941 9370 132790 15146 103111 25168 80101 56920 45950 31073 40092 38190 14308 221551 25741 93068 103406 61846 28393 17256 32251 76163 41791 18844 947499 34706 29648 59782 49768 151934 107401 192592 31292 127646 213166 181324 57276 34128 53201 82727 124593 70949 117598 21632 127192 129225 141229 141192 69717 70324 68551 65445 72358 68436 71953 69647 73985 73550 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Feature / MS-MS Name quantitated m/z retention time 1,3-Benzenediol 1,3-Benzenediol 109.029524 4.2300 2-hydroxy-3-methylbutyrate FA(5:0(OH)) 117.055724 3.6380 2-Hydroxystearic acid 2-Hydroxystearic acid 299.259224 11.5640 2-tert-Butyl-1,4-benzenediol 2-tert-Butyl-1,4-benzenediol 165.092124 6.0690 3,4-dihydroxybenzoate PROTOCATECHUIC ACID 153.019324 4.2250 3-alpha,20-alpha-Dihydroxy-5-beta-pregnane 3-glucuronide 3-alpha,20-alpha-Dihydroxy-5-beta-pregnane 3-glucuronide 495.296324 9.8240 3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid 3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid 239.092524 8.5140 3-hydroxybutyrate FA(4:0(OH)) 103.040024 2.1150 3-methyl-2-oxovalerate 3-METHYL-2-OXOVALERIC ACID 129.055724 4.1670 4-Hydroxybenzaldehyde 4-Hydroxybenzaldehyde 121.029524 4.5210 4-Hydroxybenzenesulfonic acid 4-hydroxybenzenesulfonic acid 172.991424 3.3190 5-Isopropyl-2-methylphenol 5-Isopropyl-2-methylphenol 149.097224 7.4880 Acenocoumarol@7.11 Acenocoumarol 352.082624 7.1070 Acenocoumarol@7.27 Acenocoumarol 352.082624 7.2740 Adenine Adenine 134.047224 3.7070 alpha-N-phenylacetylglutamine UNK_264.1111@4.468 263.103724 4.4680 alpha-tocopherol UNK_430.3805@13.324 429.373124 13.3240 androsterone sulfate@8.66 SULFATES (C19H30O5S) 369.174124 8.6610 androsterone sulfate@9.06 UNK_370.1815@9.063 369.174024 9.0630 androsterone sulfate@9.16 UNK_370.1823@9.163 369.175124 9.1630 aspirin UNK_180.0419@6.766 179.034624 6.7660 BRANCHED FATTY ACIDS (C16H32O2)@10.99 BRANCHED FATTY ACIDS (C16H32O2) 255.232924 10.9950 BRANCHED FATTY ACIDS (C16H32O2)@11.11 BRANCHED FATTY ACIDS (C16H32O2) 255.232924 11.1110 BRANCHED FATTY ACIDS (C16H32O2)@13.43 BRANCHED FATTY ACIDS (C16H32O2) 255.232924 13.4310 Buprenorphine Buprenorphine 466.296324 10.8810 C24 BILE ACIDS, ALCOHOLS, AND DERIVATIVES (C24H40O4)@11.16 C24 BILE ACIDS, ALCOHOLS, AND DERIVATIVES (C24H40O4) 391.285424 11.1640 C24 BILE ACIDS, ALCOHOLS, AND DERIVATIVES (C24H40O4)@11.29 C24 BILE ACIDS, ALCOHOLS, AND DERIVATIVES (C24H40O4) 391.285424 11.2940 Cer(d34:0) Cer(d34:0) 538.520424 13.4070 Cer(d42:2) Cer(d42:2) 646.614324 16.3660 chenodeoxycholate Chenodeoxycholic acid 391.285424 10.5840 cholate UNK_408.2877@10.09 407.280524 10.0900 dehydroepiandrosterone sulfate UNK_368.1666@8.416 367.159624 8.4160 deoxycholate Chenodeoxycholic acid 391.285424 10.6540 Dextrothyroxine Dextrothyroxine 775.679424 8.5480 epibrassinolide+HCOOH UNK_526.3499@9.729 525.342624 9.7290 Ethylparaben Ethylparaben 165.055724 5.7690 FA(10:0-COOH) DICARBOXYLIC ACIDS (C10H18O4) 201.113224 7.5090 FA(10:0-OH)@8.80 UNK_188.1413@8.796 187.133924 8.7960 FA(10:0-OH)@9.14 FA(10:0(OH)) 187.133924 9.1380 FA(11:0-COOH) UNK_216.1365@8.188 215.129224 8.1880 FA(12:0) UNK_200.1778@10.741 199.170524 10.7410 FA(12:0-OH)@9.51 UNK_216.1726@9.508 215.165424 9.5080 FA(12:0-OH)@9.84 FA(12:0(OH)) 215.165224 9.8350 FA(14:0) UNK_228.2091@11.236 227.201824 11.2360 FA(14:0-OH)@10.15 UNK_244.204@10.145 243.196724 10.1450 FA(14:0-OH)@10.55 UNK_244.204@10.551 243.196724 10.5510 FA(14:0-OH)@10.74 UNK_244.2039@10.736 243.196724 10.7360 FA(14:1)@10.92 FA(14:1) 225.186024 10.9190 FA(14:1)@10.98 FA(14:1) 225.186024 10.9780 FA(14:2) UNK_224.1776@10.67 223.170224 10.6700 FA(15:0) FA(15:0) 241.217324 11.3660 FA(16:0(OH))@10.44 FA(16:0(OH)) 271.227824 10.4420 FA(16:0(OH))@10.57 FA(16:0(OH)) 271.227824 10.5740 FA(16:0(OH))@10.74 FA(16:0(OH)) 271.227824 10.7420 FA(16:0) UNK_256.2408@11.619 255.233724 11.6190 FA(16:0-COOH)@10.19 UNK_286.2143@10.189 285.207024 10.1890 FA(16:0-COOH)@10.34 UNK_286.2144@10.339 285.207124 10.3390 FA(16:0-OH)@10.88 FA(16:0(OH)) 271.227824 10.8750 FA(16:0-OH)@11.06 FA(16:0(OH)) 271.227824 11.0620 FA(16:0-OH)@11.20 UNK_272.2355@11.203 271.228324 11.2030 FA(16:1) UNK_254.2251@11.349 253.217824 11.3490 FA(17:0)@11.63 (S)-14-Methylhexadecanoic acid 269.248624 11.6280 FA(17:0)@11.80 (S)-14-Methylhexadecanoic acid 269.248624 11.7960 FA(18:0(Ep)) FA(18:0(Ep)) 297.243524 10.6920 FA(18:0) UNK_284.2723@11.983 283.265024 11.9830 FA(18:1)@11.70 UNK_282.2565@11.701 281.249624 11.7010 FA(18:1)@11.08 FA(18:1) 281.248624 11.0780 FA(18:1)@11.21 FA(18:1) 281.248624 11.2140 FA(18:1)@13.77 FA(18:1) 281.248624 13.7720 FA(18:2(OH))@10.49 FA(18:2(OH)) 295.227824 10.4860 FA(18:2(OH))@10.65 FA(18:2(OH)) 295.227824 10.6500 FA(18:2)@11.48 UNK_280.241@11.476 279.233924 11.4760 FA(18:2)@10.83 FA(18:2) 279.232924 10.8340 FA(18:2)@10.95 FA(18:2) 279.232924 10.9460 FA(18:3) FA(18:3) 277.217324 11.2820 FA(18:4) UNK_276.209@11.073 275.201524 11.0730 FA(19:1) CARBOCYCLIC FATTY ACIDS (C19H36O2) 295.264224 11.8720 FA(20:0)@12.06 FA(20:0) 311.295524 12.0590 FA(20:0)@12.41 FA(20:0) 311.295524 12.4060 FA(20:1) FA(20:1) 309.279924 12.1410 FA(20:2) FA(20:2) 307.264224 11.8120 FA(20:3(OH2)) FA(20:3(OH2)) 337.238424 10.6440 FA(20:3)@11.61 FA(20:3) 305.248624 11.6100 FA(20:3)@11.02 FA(20:3) 305.248624 11.0170 FA(20:3)@11.13 FA(20:3) 305.248624 11.1340 FA(20:4)@11.46 FA(20:4) 303.232924 11.4580 FA(20:4)@10.83 FA(20:4) 303.232924 10.8270 FA(20:4)@10.92 FA(20:4) 303.232924 10.9220 FA(20:4)@13.38 FA(20:4) 303.232924 13.3840 FA(20:4)@13.52 FA(20:4) 303.232924 13.5200 FA(20:5(5Z,8Z,11Z,14Z,17Z))) FA(20:5) 301.217324 11.2660 FA(22:0) UNK_340.3338@12.926 339.326324 12.9260 FA(22:1) FA(22:1) 337.311224 12.4730 FA(22:3) UNK_334.2867@11.941 333.279224 11.9410 FA(22:4) UNK_332.2715@11.734 331.264324 11.7340 FA(22:5)@11.55 FA(22:5) 329.248624 11.5520 FA(22:5)@11.62 FA(22:5) 329.248624 11.6170 FA(22:6(4Z,7Z,10Z,16Z,19Z)) FA(22:6) 327.232924 11.4360 FA(23:0) FA(23:0) 353.342524 12.8780 FA(24:0) FA(24:0) 367.358124 13.6090 FA(24:1) FA(24:1) 365.342524 13.0000 FA(26:0) FA(26:0) 395.389424 13.8800 FA(8:0-OH) FA(8:0(OH)) 159.102624 7.1970 FA(9:0-COOH) DICARBOXYLIC ACIDS (C9H16O4) 187.097624 6.7100 gamma-glutamylleucine UNK_260.1371@4.181 259.129924 4.1810 gibberellic acid UNK_346.142@5.72 345.134624 5.7200 glutamine L-Glutamine 145.061824 0.6380 GLYCINE CONJUGATES (C26H43NO6)@8.61 GLYCINE CONJUGATES (C26H43NO6) 464.301724 8.6140 GLYCINE CONJUGATES (C26H43NO6)@8.75 GLYCINE CONJUGATES (C26H43NO6) 464.301724 8.7500 glycochenodeoxycholate UNK_449.3148@10.042 448.307724 10.0420 glycocholate glycohyocholic acid 464.301724 9.5570 glycodeoxycholate Glycodeoxycholic acid 448.306824 10.1770 glycohyocholate UNK_465.3089@9.125 464.301424 9.1250 glycoursodeoxycholate UNK_449.3143@9.107 448.307024 9.1070 hippurate Hippuric acid 178.050924 4.3400 histidine L-HISTIDINE 154.062224 0.6170 hydroxyphenyllactic acid UNK_182.0581@3.69 181.050624 3.6900 hyodeoxycholate@9.98 HYODEOXYCHOLIC ACID 391.285424 9.9800 hyodeoxycholate@10.12 HYODEOXYCHOLIC ACID 391.285424 10.1190 Hypoxanthine Hypoxanthine 135.031224 2.5020 indole lactate UNK_205.0728@5.502 204.065524 5.5020 Indoleacetaldehyde Indoleacetaldehyde 158.061124 5.5020 Indoxyl sulfate Indoxyl sulfate 212.002324 3.5440 Inosine Inosine 267.073524 2.4990 ketoleucine KETOLEUCINE 129.055724 4.4100 kynurenate KYNURENIC ACID 188.035324 4.3610 lactate UNK_90.0321@0.7 89.024424 0.7000 Lauryl sulfate Lauryl sulfate 265.147924 11.2510 L-Glutamine L-Glutamine 145.061824 4.4670 lithocholate UNK_376.297@10.894 375.289324 10.8940 lithocholate glycine conjugate UNK_433.3191@10.302 432.312024 10.3020 L-Lactic acid@1.02 L-Lactic acid _2 89.024424 1.0200 L-Leucine L-Leucine 130.087324 1.9340 Lys-Phe-Tyr Lys Phe Tyr 455.230024 9.2110 methyl-3-hydroxybenzoate methyl-3-hydroxybenzoate 151.040024 4.7780 m-hydroxybenzoic acid 4-Hydroxybenzoic acid 137.024424 6.1190 N-ACETYLLEUCINE@3.71 N-ACETYLLEUCINE 172.097924 3.7050 omega-muricholate Hyocholic acid 407.280324 9.8310 p-Cresol@4.51 p-Cresol 107.050224 4.5050 p-Cresol@4.64 p-Cresol 107.050224 4.6430 Perfluorooctanesulfonic acid Perfluorooctanesulfonic acid 498.930224 10.0320 phenylalanine L-PHENYLALANINE 164.071724 3.1870 pregnanolone sulphate pregnanolone sulphate 397.205424 9.1910 pregnenolone sulfate SULFATES (C21H32O5S) 395.189724 9.4070 PROSTAGLANDINS (C23H32O5) PROSTAGLANDINS (C23H32O5) 387.217724 10.7350 retinoate@11.10 UNK_300.2096@11.103 299.202424 11.1030 retinoate@11.28 RETINOIC ACID 299.201624 11.2830 sphingosine-1P (C18) UNK_379.2491@10.674 378.242024 10.6740 SULFATES (C19H28O5S) SULFATES (C19H28O5S) 367.158424 9.1370 SULFATES (C19H30O5S) SULFATES (C19H30O5S) 369.174124 8.0840 tauro-alpha-muricholate + tauro-beta-muricholiate TAURINE CONJUGATES (C26H45NO7S) 514.284424 8.4100 tauro-beta-muricholate TAURINE CONJUGATES (C26H45NO7S) 514.284424 8.5150 taurocholate UNK_515.2914@9.653 514.284424 9.6530 taurodeoxycholate Taurodeoxycholic acid 498.289524 10.4060 tryptophan UNK_204.0904@3.679 203.083024 3.6790 urate Uric acid _2 167.021024 1.2650 ursodeoxycholate Ursodeoxycholic acid 391.285424 9.7780 METABOLITES_END #END