#METABOLOMICS WORKBENCH jravilap_20230207_093059 DATATRACK_ID:3726 STUDY_ID:ST002470 ANALYSIS_ID:AN004032 PROJECT_ID:PR001596 VERSION 1 CREATED_ON February 10, 2023, 3:10 pm #PROJECT PR:PROJECT_TITLE Linking bacterial metabolites to disease-associated microbes to uncover PR:PROJECT_TITLE mechanisms of host-microbial interactions in intestinal inflammation PR:PROJECT_TYPE Metabolomic profiling of human fecal and plasma samples and bacterial strains PR:PROJECT_SUMMARY Understanding the role of the gut microbiome in inflammatory and autoimmune PR:PROJECT_SUMMARY diseases requires the identification of microbial molecular effectors and their PR:PROJECT_SUMMARY link to host pathophysiology. Here, we present a framework to identify and PR:PROJECT_SUMMARY characterize novel microbial metabolites in patient samples and to directly link PR:PROJECT_SUMMARY their production to disease-associated microbes. We applied this approach to PR:PROJECT_SUMMARY investigate the spectrum of disease severity and treatment response in PR:PROJECT_SUMMARY ulcerative colitis (UC) using longitudinal metabolite and strain profiles PR:PROJECT_SUMMARY combined with paired plasma profiles. PR:INSTITUTE Broad Institute of MIT and Harvard PR:LAST_NAME Xavier PR:FIRST_NAME Ramnik PR:ADDRESS 415 Main Street PR:EMAIL rxavier@broadinstitute.org PR:PHONE 6177147080 PR:CONTRIBUTORS Melanie Schirmer, Martin Strazar, Julian Avila-Pacheco, Daniel F. Rojas-Tapias, PR:CONTRIBUTORS Eric Brown, Emily Temple, Subra Kugathasan, Zach Costliow, Hera Vlamakis, Jeff PR:CONTRIBUTORS Hyams, Lee Denson, Clary B. Clish, Ramnik J. Xavier #STUDY ST:STUDY_TITLE Linking bacterial metabolites to disease-associated microbes to uncover ST:STUDY_TITLE mechanisms of host-microbial interactions in intestinal inflammation. Human ST:STUDY_TITLE plasma profiling ST:STUDY_SUMMARY Understanding the role of the gut microbiome in inflammatory and autoimmune ST:STUDY_SUMMARY diseases requires the identification of microbial molecular effectors and their ST:STUDY_SUMMARY link to host pathophysiology. Here, we present a framework to identify and ST:STUDY_SUMMARY characterize novel microbial metabolites in patient samples and to directly link ST:STUDY_SUMMARY their production to disease-associated microbes. We applied this approach to ST:STUDY_SUMMARY investigate the spectrum of disease severity and treatment response in ST:STUDY_SUMMARY ulcerative colitis (UC) using longitudinal metabolite and strain profiles ST:STUDY_SUMMARY combined with paired plasma profiles. ST:INSTITUTE Broad Institute of MIT and Harvard ST:LAST_NAME Xavier ST:FIRST_NAME Ramnik ST:ADDRESS 415 Main Street ST:EMAIL rxavier@broadinstitute.org ST:PHONE 617717084 #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 - 10022 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=12; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=0061_XAV_PROTECT2_CN-10022.raw RAW_FILE_NAME=0061_XAV_PROTECT2_CP-10022.raw RAW_FILE_NAME=0061_XAV_PROTECT2_HP-10022.raw RAW_FILE_NAME=0061_XAV_PROTECT2_HN_10022.raw SUBJECT_SAMPLE_FACTORS - 10126 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe age=6; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=4572.73312; RAW_FILE_NAME=-; 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gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=237.12606; RAW_FILE_NAME=0001_XAV_PROTECT_CN-40001.raw RAW_FILE_NAME=0001_XAV_PROTECT_CP-40001.raw RAW_FILE_NAME=0001_XAV_PROTECT_HP-40001.raw RAW_FILE_NAME=0026_XAV_PROTECT_HN_40001.raw SUBJECT_SAMPLE_FACTORS - 40455 collectionWeek:4 | PUCAI_C3_WKall:moderate/severe age=10; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=569.944488; RAW_FILE_NAME=0015_XAV_PROTECT_CN-40455.raw RAW_FILE_NAME=0015_XAV_PROTECT_CP-40455.raw RAW_FILE_NAME=0015_XAV_PROTECT_HP-40455.raw RAW_FILE_NAME=0040_XAV_PROTECT_HN_40455.raw SUBJECT_SAMPLE_FACTORS - 40535 collectionWeek:4 | PUCAI_C3_WKall:inactive age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=3129.120631; RAW_FILE_NAME=0024_XAV_PROTECT_CN-40535.raw RAW_FILE_NAME=0024_XAV_PROTECT_CP-40535.raw RAW_FILE_NAME=0024_XAV_PROTECT_HP-40535.raw RAW_FILE_NAME=0049_XAV_PROTECT_HN_40535.raw SUBJECT_SAMPLE_FACTORS - 40635 collectionWeek:4 | PUCAI_C3_WKall:moderate/severe age=14; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=1877.621849; RAW_FILE_NAME=0010_XAV_PROTECT_CN-40635.raw RAW_FILE_NAME=0010_XAV_PROTECT_CP-40635.raw RAW_FILE_NAME=0010_XAV_PROTECT_HP-40635.raw RAW_FILE_NAME=0035_XAV_PROTECT_HN_40635.raw SUBJECT_SAMPLE_FACTORS - 40673 collectionWeek:4 | PUCAI_C3_WKall:inactive age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=76.83240768; RAW_FILE_NAME=0012_XAV_PROTECT_CN-40673.raw RAW_FILE_NAME=0012_XAV_PROTECT_CP-40673.raw RAW_FILE_NAME=0012_XAV_PROTECT_HP-40673.raw RAW_FILE_NAME=0037_XAV_PROTECT_HN_40673.raw SUBJECT_SAMPLE_FACTORS - 40720 collectionWeek:4 | PUCAI_C3_WKall:mild age=14; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=157.2624932; RAW_FILE_NAME=0019_XAV_PROTECT_CN-40720.raw RAW_FILE_NAME=0019_XAV_PROTECT_CP-40720.raw RAW_FILE_NAME=0019_XAV_PROTECT_HP-40720.raw RAW_FILE_NAME=0044_XAV_PROTECT_HN_40720.raw SUBJECT_SAMPLE_FACTORS - 50160 collectionWeek:52 | PUCAI_C3_WKall:inactive age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=52.06809824; RAW_FILE_NAME=0002_XAV_PROTECT_CN-50160.raw RAW_FILE_NAME=0002_XAV_PROTECT_CP-50160.raw RAW_FILE_NAME=0002_XAV_PROTECT_HP-50160.raw RAW_FILE_NAME=0027_XAV_PROTECT_HN_50160.raw SUBJECT_SAMPLE_FACTORS - 50315 collectionWeek:52 | PUCAI_C3_WKall:moderate/severe age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1352.586976; RAW_FILE_NAME=0006_XAV_PROTECT_CN-50315.raw RAW_FILE_NAME=0006_XAV_PROTECT_CP-50315.raw RAW_FILE_NAME=0006_XAV_PROTECT_HP-50315.raw RAW_FILE_NAME=0031_XAV_PROTECT_HN_50315.raw SUBJECT_SAMPLE_FACTORS - 50425 collectionWeek:52 | PUCAI_C3_WKall:moderate/severe age=14; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=706.6857684; RAW_FILE_NAME=0009_XAV_PROTECT_CN-50425.raw RAW_FILE_NAME=0009_XAV_PROTECT_CP-50425.raw RAW_FILE_NAME=0009_XAV_PROTECT_HP-50425.raw RAW_FILE_NAME=0034_XAV_PROTECT_HN_50425.raw SUBJECT_SAMPLE_FACTORS - 50520 collectionWeek:52 | PUCAI_C3_WKall:inactive age=14; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=196.6421795; RAW_FILE_NAME=0020_XAV_PROTECT_CN-50520.raw RAW_FILE_NAME=0020_XAV_PROTECT_CP-50520.raw RAW_FILE_NAME=0020_XAV_PROTECT_HP-50520.raw RAW_FILE_NAME=0045_XAV_PROTECT_HN_50520.raw #COLLECTION CO:COLLECTION_SUMMARY Pediatric UC patients (4-17 years of age) were recruited between July 2012 and CO:COLLECTION_SUMMARY April 2015 from 29 centers in the USA and Canada and monitored over the course CO:COLLECTION_SUMMARY of one year. Patients were treatment-naive at week 0 and received either CO:COLLECTION_SUMMARY 5-aminosalicylic acid (mesalamine) or oral/intravenous corticosteroids followed CO:COLLECTION_SUMMARY by mesalamine. Up to 4 samples were collected from each patient (week 0, 4, 12 CO:COLLECTION_SUMMARY and 52). In addition, metadata and clinical data were collected, including age, CO:COLLECTION_SUMMARY gender, ethnicity, treatment, Pediatric Ulcerative Colitis Activity Index CO:COLLECTION_SUMMARY (PUCAI), disease progression (colectomy and remission status) and fecal CO:COLLECTION_SUMMARY calprotectin (ELISA). Blood samples were collected Monday-Thursday and shipped CO:COLLECTION_SUMMARY on the same day (via FedEx overnight) at room temperature for next day delivery CO:COLLECTION_SUMMARY and processing by the biorepository. If samples were collected on Friday, blood CO:COLLECTION_SUMMARY tubes were stored at the collection site at 4 degrees and then shipped at room CO:COLLECTION_SUMMARY temperature on Monday (via FedEx overnight) for next day delivery and CO:COLLECTION_SUMMARY processing. Once samples were received by the Emory Biorepository, blood samples CO:COLLECTION_SUMMARY were immediately processed using the corresponding blood tube centrifugation CO:COLLECTION_SUMMARY guidelines, aliquoted, and stored at -80 degrees. Two types of blood tubes CO:COLLECTION_SUMMARY (Becton-Dickinson) were used for collection. One tube was coated with K2EDTA CO:COLLECTION_SUMMARY anticoagulant and proprietary protease inhibitor cocktail for stabilization of CO:COLLECTION_SUMMARY human plasma proteins at the point of collection. The second tube was also CO:COLLECTION_SUMMARY coated with K2EDTA anticoagulant. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY LC-MS samples were prepared for four profiling methods from plasma samples as SP:SAMPLEPREP_SUMMARY follows: HILIC-pos: Metabolites were extracted by adding 90 μL of 74.9:24.9:0.2 SP:SAMPLEPREP_SUMMARY v/v/v acetonitrile/methanol/formic acid containing stable isotope-labeled SP:SAMPLEPREP_SUMMARY internal standards (valine-d8, Isotec; and phenylalanine-d8, Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories; Andover, MA) to a 10 μL aliquot of plasma. Samples were vortexed SP:SAMPLEPREP_SUMMARY and then centrifuged (10 min, 9,000 x g, 4°C) to pellet protein precipitates. SP:SAMPLEPREP_SUMMARY Supernatants were transferred to glass autosampler vials containing inserts for SP:SAMPLEPREP_SUMMARY LC-MS analysis. C8-pos: Lipids were extracted by adding 190 μL of isopropanol SP:SAMPLEPREP_SUMMARY containing 1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine as an internal SP:SAMPLEPREP_SUMMARY standard (Avanti Polar Lipids; Alabaster, AL) to a 10 μL aliquot of plasma. SP:SAMPLEPREP_SUMMARY Samples were vortexed and then centrifuged (10 min, 9,000 x g, ambient SP:SAMPLEPREP_SUMMARY temperature) to pellet protein precipitates. Supernatants were transferred to SP:SAMPLEPREP_SUMMARY glass autosampler vials containing inserts for LC-MS analysis. HILIC-neg: SP:SAMPLEPREP_SUMMARY Metabolites were extracted by adding 120 μL of 80% methanol containing SP:SAMPLEPREP_SUMMARY inosine-15N4, thymine-d4 and glycocholate-d4 internal standards (Cambridge SP:SAMPLEPREP_SUMMARY Isotope Laboratories; Andover, MA) to a 30 μL aliquot of plasma. Samples were SP:SAMPLEPREP_SUMMARY vortexed and then centrifuged (10 min, 9,000 x g, 4°C) to pellet protein SP:SAMPLEPREP_SUMMARY precipitates. Supernatants were transferred to glass autosampler vials SP:SAMPLEPREP_SUMMARY containing inserts for LC-MS analysis. C18-neg: Metabolites were extracted by SP:SAMPLEPREP_SUMMARY adding 90 μL of methanol containing PGE2-d4 as an internal standard (Cayman SP:SAMPLEPREP_SUMMARY Chemical Co.; Ann Arbor, MI) to a 30 μL aliquot of plasma. Samples were SP:SAMPLEPREP_SUMMARY vortexed and then centrifuged (10 min, 9,000 x g, 4°C) to pellet protein SP:SAMPLEPREP_SUMMARY precipitates. Supernatants were transferred to glass autosampler vials SP:SAMPLEPREP_SUMMARY containing inserts for LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Waters ACQUITY UPLC BEH C18 (150 x 1.7mm,2.1um) CH:SOLVENT_A 100% water; 0.01% formic acid CH:SOLVENT_B 100% acetonitrile; 0.01% acetic acid CH:FLOW_GRADIENT The column was eluted isocratically at a flow rate of 450 µL/min with 20% CH:FLOW_GRADIENT mobile phase A for 3 minutes followed by a linear gradient to 100% mobile phase CH:FLOW_GRADIENT B over 12 minutes. CH:FLOW_RATE 450 µL/min CH:COLUMN_TEMPERATURE 45C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Raw data were processed using TraceFinder 3.3 software (Thermo Fisher MS:MS_COMMENTS Scientific; Waltham, MA) and Progenesis QI (Nonlinear Dynamics; Newcastle upon MS:MS_COMMENTS Tyne, UK). Metabolite identities were confirmed using authentic reference MS:MS_COMMENTS standards or reference samples. MS:MS_RESULTS_FILE ST002470_AN004032_Results.txt UNITS:Abundance Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Abundance MS_METABOLITE_DATA_START Samples 40001 50160 20014 10240 10562 50315 20316 11021 50425 40635 10896 40673 20497 20112 40455 10793 10956 20672 40720 50520 10191 20117 10877 40535 20481 40511 11080 40626 20539 40521 40555 20522 40014 40593 20185 10458 11073 20276 10575 11122 20136 40229 20378 40017 20644 20654 20630 40716 40691 20653 40701 20648 10603 20292 40244 10762 20184 11041 40554 40595 40066 40180 40437 40280 20461 40571 10915 40539 10884 11089 40487 40040 10705 10836 10279 10263 20631 10811 10405 10177 10022 10180 40177 10037 10504 Factors collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:52 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:52 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:52 | PUCAI_C3_WKall:moderate/severe collectionWeek:4 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:52 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:moderate/severe collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe 10-Hydroxystearic Acid 21321 28754 23415 19323 22936 21047 21603 19579 21411 27035 22842 19041 36922 25587 32599 26135 22024 19946 26313 23518 31951 27236 35577 24939 23022 32446 29470 27966 37544 62775 29076 26546 40192 16958 51916 19727 21616 19894 20226 26607 20462 29797 33093 71935 15116 21309 18836 19469 31206 27696 18576 26128 21026 51151 29126 37294 16820 16826 26585 18403 19979 21532 24739 30775 27752 23370 44172 55843 22518 27227 26750 23838 24315 30207 40826 27811 23858 34021 29296 29313 30604 69933 36860 28260 21347 10Z-Heptadecenoic acid 103029 423552 146492 214870 378674 406550 119502 168929 177633 296696 208420 39379 207829 194094 234964 349994 346584 217073 321149 217796 619033 82715 649744 156834 65263 734190 321445 127402 90767 913581 612990 111831 561430 48920 210348 321376 391013 90102 344449 231163 242580 128083 88795 143813 68088 218158 138862 273109 267903 375630 175232 177874 665885 872203 210954 498451 40667 44295 144883 83276 121569 85452 80525 70382 281208 68578 278122 193395 308774 569363 122044 84199 345656 413453 976845 257211 144798 227795 162794 573963 313504 640170 119826 528438 183690 11-HDoHE 28088 1855 106922 11428 149355 30047 221446 10758 25549 43294 45277 394356 28766 45295 22159 26611 66653 28995 88262 89580 14453 14416 58977 14060 5732 17902 14525 19273 36048 79475 8334 16450 75338 7037 19275 88954 19798 23505 31396 11748 55825 74900 41417 8282 30841 2485 4129 30425 2526 14261 49104 43519 27591 67649 4368 43172 426957 85495 35636 6134 207587 24458 10395 59652 23938 16768 4924 3270 19041 13713 35803 146888 11-HETE 19438 34851 5859 115646 15968 174556 18398 9564 102638 60063 1030543 19415 8499 24956 7891 17951 27647 23560 34198 43613 28279 22232 14662 12861 24095 16554 11689 8329 16972 9494 6308 17988 4758 50986 88973 24407 7878 52326 73388 41000 127759 15256 57579 109392 67872 46310 5139 22892 20094 8365 23911 21209 12525 39529 2787 26651 369856 52322 6078 120489 63188 13661 29604 18993 27620 22505 77855 39605 11633 23194 153958 12,13-diHOME 26863 61931 18050 22331 16733 12880 38867 14723 17262 22514 49122 16105 23859 19922 49665 80439 21337 15844 21407 19647 26341 20025 28685 24561 16752 17656 14945 24083 18485 16454 15811 18103 17787 22376 33557 34684 39168 15746 7257 133825 20213 24861 24616 16582 10329 10366 9253 11295 17255 14314 13427 21713 8004 33140 47606 81963 7149 8919 25330 21641 13493 14215 11359 19751 24491 16485 112657 38604 8551 17215 22659 19922 16296 38287 20791 10812 11327 22423 34594 12901 39059 128891 41295 18599 7137 12-HETE 55550 27228 17063 284761 14879 246199 3390 7613 2277 441517 10312 14206 65996 42687 2290262 9306 7415 15556 39139 5773 33556 7633 15558 33270 3233 7197 67971 2921 14252 5538 17546 7533 5494 8469 4319 5182 28459 8513 10837 2698 3097 31046 6658 14615 117282 5396 2724 75226 25557 16743 14860 2459 34923 99230 2008 4587 3317 3680 6080 1456 5938 22073 8226 54361 4676 2963 66143 18212 11350 1045119 52773 6720 8312 311040 8094 14385 2823 5745 38846 3243 63446 29084 22721 5873 132547 13-HODE 14934 17583 11329 18818 12056 41987 60267 18555 10820 27402 19380 8504 16911 16547 87155 17501 15879 8298 14675 12238 28411 11424 18248 16031 13365 13905 23181 20437 12039 10644 11995 13521 11784 14906 20929 10283 17639 17244 6466 14303 19409 12818 11893 9082 16353 8442 6570 10651 20170 10864 18537 13209 12426 36600 38010 23862 6928 6507 21210 27672 9119 11171 13909 14673 74630 10538 30881 19326 16594 51776 16717 23139 27389 32089 28226 18482 9387 55225 15002 19825 22656 111849 24654 84106 20854 15-HETE 883 991 675 5026 905 8563 288 4924 345 4465 386 535 2146 711 42627 1038 786 678 979 426 2151 868 1163 1079 417 874 3546 577 446 579 627 642 703 283 415 953 526 476 437 228 397 590 550 871 3786 683 288 1571 1235 1167 1947 414 1955 3165 2173 899 628 729 289 280 1114 1121 794 1807 674 598 2257 922 1550 18131 1944 346 525 4067 1699 943 1044 597 1469 542 1004 5196 1322 620 4412 15R-15-methyl PGA2 [iSTD] 200334 208715 210161 201841 198589 190954 200267 207536 210495 195683 206894 201286 199291 198299 204390 209383 201899 201944 204643 199539 201490 200523 200725 195700 204345 201419 207346 204526 195917 197437 203627 199976 201823 205168 201387 199228 192631 193538 201035 193472 181010 191695 198011 190516 176265 191028 191385 195261 194467 196799 197559 186514 194599 196169 205640 195153 199779 185572 197160 194500 194259 194881 202189 203218 201515 210083 202249 193394 196887 204348 189750 189242 195019 207716 210327 201591 202639 213540 216934 225025 209890 208639 202223 214683 201613 15R-15-methyl PGF2a [iSTD] 266715 263209 273917 273469 262760 270183 275495 274826 266382 261262 277450 271490 281146 267921 283573 270669 281756 290321 285494 276892 277298 279898 275338 274478 288720 269338 268802 258419 262223 252374 259947 261380 269115 260242 283855 282970 276939 281825 291373 256851 259269 271775 285174 269476 286733 272160 265850 275357 276744 280776 272112 274340 279717 258455 274971 260830 272296 251375 271793 267730 255155 252831 278928 267930 269902 266364 240363 262375 247466 269565 256687 259797 264431 287475 280281 266881 269735 289714 309021 308602 297020 282012 278595 277593 284540 15S-15-methyl PGD2 [iSTD] 90941 93436 93517 88992 92966 88892 94017 95810 88663 87672 97857 96383 94839 99240 96357 99843 98441 97438 94918 91105 94917 95584 99407 103649 106997 88721 93512 91303 91228 91266 92986 89241 91251 91781 96889 93805 95352 92007 97868 95656 88369 89936 90085 94523 92329 91449 91815 91907 91840 87151 90482 90266 91702 90993 93975 89263 90093 90032 92619 91080 87712 90383 92633 90100 93598 94299 91825 91650 90934 91107 88151 88084 91114 96313 97317 93828 91199 93882 100067 100279 95573 97692 90686 95054 92035 15S-15-methyl PGE1 [iSTD] 57228 59960 60470 56549 58931 59257 60444 57190 60604 57218 64130 62722 65554 64002 61890 65248 67223 62910 63308 62791 63168 60103 62306 61618 62299 60884 59884 58284 58401 57789 58855 58050 62206 59147 59785 60124 61117 60273 62804 59067 55046 60536 61698 63038 60286 56968 58712 58351 59841 57926 59869 58639 60395 55149 57554 54659 55631 56603 55717 54360 58133 56593 57646 55435 58597 56148 55746 55209 56483 59078 54781 54306 57794 61825 61845 59661 59890 62924 66757 67829 63644 64585 61075 65894 60870 15S-15-methyl PGE2 [iSTD] 226813 225225 231273 204517 203825 211041 231392 218536 220696 210989 212518 209766 209127 214750 217162 205753 211940 223823 221463 212274 201923 219997 210481 203826 211114 222407 224840 208568 214099 210902 220154 207549 217594 217015 218577 208572 205696 213508 213687 211207 198203 206187 209761 211520 211650 205478 203656 209664 209897 209728 206312 201769 211419 209001 215677 207001 204614 204108 209581 203454 200518 211458 213205 209103 213720 216303 207796 208681 203477 212985 201982 196281 209153 224031 223642 208752 221542 221085 239337 238091 224941 225987 213226 229201 212818 17-Methylstearate 14139 39135 12363 39232 27845 23849 16908 12019 19232 22085 26162 6117 20294 9776 21216 22240 30476 16456 27250 24725 54704 10018 33358 16755 8503 38686 16864 13812 10509 72737 28978 12692 22160 3579 22813 21243 23896 5734 17157 17927 12832 10612 10510 8939 5760 16767 13154 24177 27029 19280 7978 18020 33077 32914 16097 26191 5005 7343 6971 8115 17896 7681 7641 8630 19705 6930 19512 11364 13020 32482 13858 13345 28535 36570 50971 25997 9881 26809 9158 40361 22767 61085 16031 29960 17059 2-Hydroxy palmitic acid 131478 164015 143839 107309 86509 117240 127619 174310 169058 156126 196979 145721 230751 146310 218149 154242 245239 246533 191992 170757 166803 158694 186157 161011 157583 218687 214243 117232 164021 259280 169748 146197 154050 116813 211021 119735 166624 147350 125216 161078 193212 162480 167315 173245 108811 186820 122630 212511 187423 266752 140213 128950 190076 224851 181279 255538 76724 101010 170360 136128 134307 146560 104647 103407 186556 112102 159798 166075 246068 206274 217487 149356 156467 180835 207707 128002 164775 255145 119008 188719 118555 270653 168791 217346 178598 2-Hydroxymyristic acid 5003 5051 4302 3786 4049 4170 4255 4895 6517 5204 6563 5139 7983 5004 5769 5476 7218 6372 6096 6619 6383 5210 6475 6289 5764 5684 4227 4057 4204 9473 3476 4488 5520 3102 8979 4485 5237 4618 4296 7481 6319 5608 5725 5954 3965 5869 3996 6738 5860 7820 3955 4805 6646 8489 7571 10625 3339 4473 4874 4866 5222 4580 3660 4277 5922 3601 4602 5647 7729 8178 8668 4893 6517 5613 7506 5452 4400 8043 3622 5892 3954 8682 5887 11088 8146 3-Methyladipic acid 379106 304370 387313 597321 383730 371104 350577 338958 217596 232447 383443 317701 237015 298952 721977 466983 527024 211477 209679 149100 419229 332197 593807 470712 199256 371464 683613 471027 469237 597744 705064 347234 399266 351338 1244666 380929 758008 492527 317189 388192 275052 400026 526495 440293 213327 175115 333271 263404 476481 300704 169455 537519 345747 712449 439291 481799 359073 292937 798488 396445 347445 621913 340418 765593 631230 441312 805400 1259040 761420 692027 432227 414790 1113573 633854 1039796 288805 185399 305693 398237 666667 602646 672549 859774 553827 379004 3S-Hydroxyhexanoic acid 2620 5391 3041 10445 7887 4863 2678 7542 3248 6196 4036 3202 2936 5727 4398 15241 9084 4732 1915 5398 5840 3043 10298 2974 3806 2675 11057 2767 5086 7853 4733 1861 6498 2107 4686 6866 10482 3305 2692 4950 4213 3083 2362 3659 1490 2388 2802 3855 3832 6408 4104 1900 8198 7799 3343 3590 1611 1703 3638 1925 1933 2563 2652 2068 3238 7218 4789 8404 14558 8248 3278 3193 11214 7323 21574 1799 1943 6345 1685 7319 11352 7341 3563 5601 4828 4,7,10,13,16-Docosapentaenoic acid 42539 270945 50852 102305 183257 442512 100363 82414 129728 353702 148029 55642 137777 94589 289684 98821 69220 61015 48876 125197 441924 82182 148725 164674 113997 247290 147428 147684 48015 171967 348059 227597 193630 63098 94682 102156 135785 110631 107412 73793 212814 33543 40994 99965 288891 81410 57697 81381 370762 132377 270604 117041 209648 181683 125453 471513 23764 23692 77026 93866 79185 96447 54401 51475 156944 48748 152025 42886 115337 395947 119769 61141 124037 305697 250911 220823 97337 290395 89396 643492 507231 328485 63839 780853 121055 5-Dodecenoic acid 1679 10093 3296 3178 5909 6113 1026 19450 4583 18635 4351 400 3466 4364 3707 11513 9844 10601 4287 4761 10683 2429 9645 3538 418 30880 20586 1029 2177 24539 25421 2418 14028 567 4609 9550 10846 1658 7401 5927 7620 1533 1619 2684 382 9973 5725 10840 2808 12560 3973 2360 19987 20030 5404 13484 1097 1564 3646 1439 2496 1837 2782 873 5488 1460 7796 5198 23857 14188 1968 1692 14063 8935 22820 4291 3021 9120 2105 10003 6778 16516 2332 16154 12605 7-Ketodeoxycholic acid 145866 15985 7584 8337 35099 204121 9332 25453 34418 94256 19575 191626 289064 207973 5831 44688 55892 71425 19841 25222 58346 258785 51401 5776 226082 216140 331412 55066 11962 22071 297673 147838 6292 65583 3803 59784 30865 130242 140487 9,10-DiHOME 8077 63935 4409 16510 7154 2546 30640 2799 4653 9580 45947 3687 7991 7714 16505 90993 9026 3374 6810 5701 16004 5609 20351 10142 5391 6818 5596 10130 7142 6281 6632 6614 5949 12730 15227 23681 27015 6335 1847 109230 8550 6183 7896 6483 2918 3348 3153 4290 5878 4703 4065 8130 2030 11397 20697 87327 2364 3078 12282 13855 4185 5586 5561 10050 16343 7365 112250 15535 3460 11060 8965 9210 11745 31680 8139 5188 4825 12821 30941 5271 11627 158363 19393 13903 3292 9-cis-Retinoic acid 23530 29889 16943 24260 16390 41527 16728 22568 19068 33439 25527 13581 43594 19413 44124 27413 19419 19528 37378 39976 24158 29150 19832 23844 12483 31128 44523 15667 19597 16842 30597 36169 14643 16289 24098 35160 23004 21233 22850 28245 20772 26377 19540 18112 27174 32817 18155 20699 10640 20103 12137 22169 21270 32367 29767 24833 12970 31201 12714 14103 15660 21147 26090 19310 16734 24450 24412 18563 33735 52345 41096 15962 36632 30885 30236 104180 21160 36899 32600 14457 13049 26324 21932 17547 57943 Acesulfame 582 606 28873 2815 234185 149720 50 54 362 20 95 37930 197306 65760 11526 5623 108 13697 7574 2134 1863 8 9 4 86652 292 4452 3 44 58778 381 4 1203 13199 109621 34918 614 2244 2723 19672 21 52878 2383 17 73417 119 10296 44 3 174831 3706 3250 93899 7182 2755 6 4 6 9 5 5 8140 2488 2779 6 5 Adrenic acid 99888 366111 106820 245846 421116 934462 190505 174707 174403 815124 133243 54792 118138 117041 416254 107715 89813 74645 64885 164016 521203 75032 197074 219408 169166 211587 195735 219500 76291 199780 188299 295744 175257 100323 99159 141008 196596 173125 143228 112155 151280 67029 73420 128792 386454 125828 125226 115747 438537 176409 329005 160053 270491 213627 180233 476846 56303 65583 74277 111434 107749 88759 82022 75062 186811 73492 189117 86603 202500 607366 150528 88927 118358 318045 210432 300606 114292 265098 123960 571747 579272 281075 106829 514610 162517 alpha-Linolenic acid 463538 4246732 911490 1389731 2298645 1476541 828021 626718 1871800 2251021 1655065 339361 1055546 1317721 1675513 2949558 2060879 1025461 732922 855129 8678093 2136851 4036522 1762602 622238 3437624 2612210 580055 335104 3943457 4076839 1063970 3188696 285218 1074957 1011748 2085366 373475 854465 2157354 1342700 272495 495646 884679 206866 738706 549839 1493667 662017 2434843 897948 1209693 1553726 3071361 1714089 7157415 99684 149116 685948 541552 564065 404831 1481078 1521490 1463007 743639 6562510 1169176 4291777 3834758 925133 584215 2906383 4683873 4622148 5202080 447975 4845040 3352373 4843539 2916880 14611915 690211 6863545 1836941 alpha-N-Phenylacetylglutamine 125526 73276 60976 5771 8594 236035 147973 27718 63593 31879 127860 200361 60246 56769 84916 8936 112963 171669 103823 82479 55197 135536 146025 373670 258359 35389 106495 179598 114265 83787 267216 47099 364881 127564 164256 12402 83984 165962 122038 35214 37799 33621 285328 243603 61164 76098 422289 187129 59902 297583 784893 334532 22090 339347 309617 34400 15898 8272 225619 171079 225037 455992 31174 368873 70385 109055 8190 219983 14117 114170 170920 129936 7861 9270 265065 8893 36580 12474 12647 14072 173386 24556 234611 10245 9974 Arachidic acid 359088 563653 357019 525903 495010 346831 353282 269686 366690 431091 336161 202167 382965 304553 690593 537971 531701 291687 472535 287687 771316 381450 559014 357369 263207 299855 263508 196151 191948 505453 315203 331099 318816 263532 342282 244747 223194 165847 144024 305207 235150 181818 222687 303976 116471 252206 209533 368051 230839 280281 112045 267225 237844 404512 434116 595107 170796 240758 249263 487315 214297 279216 343534 333442 521575 258993 637103 313708 352032 415717 393013 382077 377530 362205 560082 389467 266928 440066 250820 358726 752942 943766 270836 426451 249368 Arachidonic acid 219789 773857 239951 1077464 896737 5049268 732846 545933 389707 4131671 340702 261875 499395 541553 3485847 495454 416207 494443 185685 467065 1145376 366156 789433 756060 1571553 727747 798818 1011941 432218 380061 763881 1183105 519802 338115 394800 378806 618563 708601 381423 293258 686281 166740 230739 484196 4097059 385679 365396 287934 1727765 568522 1452463 451909 931253 841646 567201 1387929 162974 189245 407026 446288 418530 254100 373488 242820 609134 214053 691053 371846 932506 3343823 779935 344851 535991 1385523 496652 1030961 414740 965037 419180 2470860 2045872 1101936 452996 1153531 914892 Azelaic acid 15882 8254 13456 11364 9488 10401 13443 11106 13063 12297 7842 9741 10138 8901 35478 14163 20170 6914 8841 10293 7876 16693 13281 30092 24304 7637 11839 17422 21609 10108 9005 12582 7704 16907 87212 8832 12049 18381 8524 8317 12355 16570 31303 16300 12941 7158 16261 6973 16850 15215 9554 18554 10627 49105 33572 8970 10657 12363 39182 14291 10163 17666 11298 38385 18677 17611 19577 48059 14663 17865 17756 17187 13860 19014 19609 14634 32809 11376 15374 128451 24338 21478 93931 20504 15940 Capric acid 27031 13618 16403 8207 9579 10050 17206 11921 12803 13972 10732 9604 39595 25536 29975 10223 11334 12125 13061 33015 11910 8836 14674 10621 15636 27684 14821 23574 31377 213666 14019 10494 27893 3613 22545 8726 10122 7313 7128 7229 37124 41315 12239 18410 5512 18284 14229 20262 32055 22716 12338 13051 10034 14508 10924 11546 5181 5559 5793 5661 20444 17799 8693 5031 14149 12911 8167 42115 21482 10020 26534 18149 7954 8613 22997 6191 15255 11528 152353 12790 23877 11298 9301 12197 9810 Caprylic acid 2447 914 1425 719 560 843 1589 1322 1148 1284 958 1131 2557 3863 2917 1082 1052 1348 1075 2929 783 739 774 1266 1719 1807 1973 1440 3181 7582 880 1728 1393 618 3375 807 860 1130 513 880 2385 3266 1305 2587 748 2145 1052 2104 2022 2125 1710 1348 1288 1564 1365 799 701 802 926 680 1463 1779 1181 751 1038 1776 979 3466 2684 782 2455 1465 727 1220 1304 758 1700 1459 47996 808 2161 1694 1614 1441 1578 Chenodeoxycholic acid 1129039 359976 424809 86048 56437 590239 31096 100902 86646 23729 1817572 1418423 3684279 402820 60339 29681 1048607 230124 257608 28945 446599 21272 134894 353559 7657722 1551142 3232427 247102 345923 91455 188099 201196 3011040 180022 90903 3634674 42670 108299 1329647 2851424 1435316 5702712 89740 368990 794008 728283 8874838 181897 6880414 6344932 66111 68962 300244 26715 2168622 86946 460227 597308 2202086 990420 592231 1464116 373231 1949555 52289 293500 52230 3633938 27791 79466 31685 55756 696568 1112561 26778 48169 4749078 42443 228681 34434 82059 Cholic acid 54870 5637 11073 1529 13135 10171 18315 2791 28345 23613 1720 16507 16642 157533 35360 4898 30023 12413 37306 5879 28176 2841 2663 15382 120866 150207 255773 1246 16366 8915 6019 15380 163922 19900 2886 2014 21450 1817 13185 54914 83194 32098 65112 2888 35929 93582 83793 680274 19686 631335 139014 3003 3425 26364 2710 140188 10578 24464 14041 319646 84649 43025 152770 34024 116000 9496 16591 3102 3624 4361 394278 7943 4408 6467 4107 6818 38120 9628 5941 217882 2228 9497 5870 6171 cis-Erucic acid 408186 605164 354540 571297 374643 289362 220470 385465 362046 477795 452028 196257 489502 236798 571397 465565 456912 452172 505614 362522 486087 355058 420966 323624 47157 405255 460773 36760 201388 591001 475409 653231 227143 137195 339953 333395 258416 270274 122944 332982 271830 321106 178042 255057 178560 662492 297512 380979 87154 552608 58245 277519 311465 340220 239815 489580 142743 324023 269130 101530 282722 396611 386571 330492 538330 221625 320698 284494 442606 508004 576704 463276 289742 320426 408630 290247 360070 505788 353161 127394 112564 544916 283459 317742 618115 Deoxycholic acid 3817968 908307 1213721 122019 708802 4068837 339679 211837 6163519 2691047 1954110 24541 1958523 509445 491201 63280 9820733 116208 3484988 4477286 551758 1250572 6500403 4169153 2520839 4553307 2253424 1122989 6947121 482492 68603 1545224 5493092 5212539 744891 791014 2635558 19963 6648032 498739 18949655 5571307 31672 2531372 8615631 149940 26891 29092 3560230 1115734 4618499 18735289 38149 23488 1389000 17678 1330054 53921 29594 1180403 4054841 67380 111453 13427 1630028 1623408 19767 487589 2139869 42415 5037590 24008 Docosahexaenoic acid 119255 853250 240717 509435 849350 1011242 307431 366568 235288 838708 508601 205411 520736 567218 1054622 683722 542207 448937 255765 485263 1612867 369530 810159 666239 343509 1541007 654195 320539 420728 528193 2849450 611027 684751 407574 278262 318568 766062 490546 497100 503495 1917426 97738 200786 261108 1225762 348507 421892 255754 676628 863695 370379 498043 912454 728096 337322 1653203 91743 115005 849172 569645 267730 506736 230891 365451 811974 84397 749566 178394 801446 1430542 626571 544028 592994 1348749 803597 735702 409167 1217491 373704 1898003 1504227 1076091 250997 2841773 921651 Dodecanedioic acid 25475 26447 15998 16409 11729 23778 19123 17111 25140 25558 17324 14704 23368 25773 25055 27438 34457 14200 13144 20838 32839 28486 34147 26846 19834 25411 39385 17549 18525 108683 17407 13274 33813 8311 18365 20223 27855 14785 9495 16622 141115 16494 17470 30683 11499 12509 16830 16916 16323 22903 15065 17323 30757 23116 22629 35073 10208 8661 10451 14210 12404 18748 8987 9390 17725 15252 16890 35824 15903 27284 20498 12116 79178 22602 202302 9144 16591 26241 8682 34173 38924 51215 46201 21834 11016 Eicosadienoic acid 265118 1067552 274860 725807 826185 874303 280640 395482 697574 1057278 406444 102162 272441 397300 958868 617164 577906 360260 367637 545008 1176183 349502 771168 511506 219290 875098 709652 312141 179089 935912 1191509 519007 748816 196426 401957 548248 739094 363531 542292 505076 415781 180973 182311 370737 299131 499617 317117 585407 665810 649558 652290 549784 1113912 891710 426282 1037209 71613 102869 235223 210280 315920 215740 238774 274558 498037 219858 508555 370871 827127 1195689 302595 231142 518173 938486 843150 556206 208305 588412 474623 1170513 885004 695671 158305 1020990 517166 Eicosanedioic acid 50693 19599 28447 5252 7137 7613 29956 17776 10706 15006 48501 36352 14331 44794 64994 23607 19250 20637 48453 20841 6769 65510 30437 27320 34141 22356 16138 18115 38806 15638 10720 9659 36312 21753 65238 7667 14382 47176 23171 8472 32015 54912 62494 44223 13529 14870 27348 29842 39180 39827 51968 35432 12030 15714 28966 12306 17628 22297 32507 57904 17847 29576 69097 26032 40832 22761 6087 77368 12881 16387 16442 14425 12766 6740 31090 7846 34583 22416 9406 21580 22382 14435 29941 10941 5949 Eicosapentaenoic acid 16967 47681 12923 22585 30136 166568 61159 19112 36774 121372 35866 27576 53174 22252 160664 19361 17412 17307 15551 23787 77430 42568 32175 54751 81265 95102 28670 93153 19982 41565 94603 48808 30794 27221 72007 16764 21805 29510 23640 12870 116286 15811 13765 75193 227884 33410 26876 27001 141855 34334 161803 42108 43700 44437 65948 104033 10925 18518 41700 47664 40699 59802 22039 38728 39097 34116 28053 13392 21896 137538 47452 24725 33962 70455 40083 63988 37095 72627 40241 163464 97164 54868 28767 131503 40482 Eicosatrienoic acid 139964 504339 142470 207542 188529 613118 155961 149090 217328 709505 149891 73569 182141 147941 707690 161157 172382 149215 118812 200178 362250 148165 222151 250388 384429 395492 172393 328141 73611 342881 216104 378333 176782 80498 159474 179152 163949 172154 157619 110693 275508 107742 87076 168082 566100 120879 113802 130922 543164 190621 436861 167112 308812 327236 252937 370108 47299 35197 98662 123337 115744 161035 119058 107642 172689 116387 185605 95971 145476 914302 160457 102405 187873 337727 225620 231740 122252 251538 222156 810648 414188 308239 105600 500894 215594 Eicosenoic acid 479106 1325459 538138 1438682 1132348 924360 476408 576645 847018 1248858 564335 179934 461885 386041 671382 800896 615999 494443 530671 440405 1293320 268812 972119 507425 163693 1089131 890897 255321 321943 1348312 1560538 822875 743665 361713 870839 796037 717800 367211 528616 684903 497160 355457 269506 422665 274647 709807 425839 631530 417636 779353 295328 519824 996727 972633 529664 1031814 161089 233162 378101 350643 330132 314514 508798 375193 580594 247604 748113 474450 920031 1054201 442856 443285 769219 1192265 1064563 695394 395444 954367 592206 1099158 854634 1247321 374612 1195192 956167 Glycochenodeoxycholic acid 1666627 137661 2468088 753973 705774 467011 5618055 367301 939639 1080981 174598 2309773 1557809 872676 6009811 379237 130138 733777 724472 7185333 286962 964629 216001 1099383 3077426 3091302 2745061 784143 1131527 2767843 2311273 1155529 254814 6848678 3533509 56251 95058 2955822 161807 526840 951432 1537695 4237033 1924538 673996 1331188 1498461 2056607 2619011 1785823 2831001 1137801 351186 756774 797409 103140 4607990 1118231 833493 2179010 1498333 670328 2976229 827231 1504460 1967200 533341 2638614 86418 93077 865332 5136419 168853 2392729 548798 538319 1732070 81752 180463 464590 2316790 333831 7323488 260565 356907 Glycocholic acid 830416 9882 513264 537862 498727 108755 1555625 85885 634621 551507 35309 255667 192954 179978 2153171 88832 11507 84995 289472 3921274 17356 109261 25359 134241 790826 442157 326672 292079 214202 611098 378438 187403 204550 1073797 1732430 26529 7174 196924 18322 251258 119399 540135 617148 448305 70252 613087 694282 1024662 579464 356962 778643 612293 29669 150688 574218 16364 1582312 445176 101034 210501 764597 171156 1545152 451044 288004 1021604 364747 1179469 82799 45943 164933 1294451 72023 908092 131658 25460 360900 36384 118369 149176 270453 32654 1773239 92565 127791 Glycodeoxycholic acid 315993 10499 433256 13148 133752 55780 2112616 1736 23726 6951 8650 426473 181342 70481 15986 2147 2111 75653 75458 489714 33135 823014 54306 346418 1004480 26084 236834 161148 264916 650687 1427257 303437 58 285432 3417 1418 1745 551270 31207 28347 110091 1171 752330 354119 292683 95009 154036 1950 283400 209626 637651 315777 7256 228008 506997 18601 4338 6544 349874 211823 321675 736693 3317 1109 287434 1983 161 87605 1578 186 186751 524679 315072 153957 9802 338913 28556 47588 120647 24101 2097794 7122 155 Glycolithocholic acid 589 48 5780 54 87 3209 58415 458 1126 11188 3673 54 5 245 13591 1559 30969 29825 3122 19506 20034 114 3651 3340 59482 12641 55155 23148 76 86645 42 59 37817 6480 275 35 35 35178 1175 13242 2403 1743 360 1218 4398 19277 7762 41 34758 18513 1942 18440 36478 2386 14416 3342 133 5892 136 25219 30945 1896 15518 545 2473 2855 1278 63986 39 Glycoursodeoxycholic acid 152682 30113 513666 23615 82142 33181 452258 2081 33852 26208 5917 671285 302140 223876 1326586 4178 280 58240 8024 171429 3630 306167 9595 44778 163291 81390 270800 242762 113443 109969 78485 31433 38511 251751 422827 2261 6143 381269 29272 11566 315715 7454 1668266 598038 22471 123081 113805 93529 200179 53956 291243 39919 6038 85024 56760 11238 61157 11587 15532 54016 269428 379639 633190 193852 157110 487955 6168 484115 5750 8085 55081 282483 2611 49552 33040 8575 267397 41249 218 62508 303208 8109 210049 13609 2408 Hexadecanedioic acid 99402 49269 42687 44268 45999 40157 57354 49247 121059 126389 44216 32762 45611 41788 63956 55645 81465 41643 39254 44839 98092 43802 82544 42352 48965 54238 57313 30797 41075 122846 52367 16867 58850 15506 33910 31029 66755 43691 18466 29102 35618 47736 43995 53857 15660 23446 51385 33731 25885 36455 42266 36367 66315 58864 57475 68124 18860 18228 40075 36647 23193 39906 30666 22564 35750 24735 19604 75829 116289 63711 23599 21838 106375 47944 261541 19250 24380 56314 26626 45829 52394 113401 80055 51071 28376 Hexose 304973 190321 233363 166621 349136 247550 581119 26788 138108 24439 285978 185245 61170 252332 57219 23681 35886 21389 118306 303775 264928 195192 196842 277277 417195 16151 11929 441923 197237 72489 19235 139840 203649 363843 399670 19747 334004 42208 172114 242141 257559 160968 432764 28347 263338 19027 219631 21198 461819 45584 508418 155723 10577 113594 32341 28670 14542 24091 97337 372214 169617 27394 241112 243537 269052 305602 28333 17324 16182 261780 31817 209528 236002 331525 22099 360244 76882 238165 469584 353444 443878 227269 207105 245943 23556 Hyodeoxycholic acid 224304 310016 286135 67913 251320 15037 1300786 378196 1006599 136253 94080 712977 150455 109491 606945 197090 212668 229353 140314 1407921 419144 22615 349401 36466 269155 236807 282794 920773 672390 607306 3087615 1574761 256731 344991 34528 926601 116193 1077769 210361 62532 116102 33191 31086 233718 119282 708649 1262707 101491 874853 233584 769285 280262 299131 237108 202327 129065 586957 155673 Indoleacetic acid 20339 12729 16250 1009 856 7587 17574 1462 3611 5995 6121 9237 9868 8101 6230 674 8790 9329 7503 9237 1447 12502 4727 7411 8349 10823 4826 5810 5863 3445 11268 3462 9994 6553 24407 1305 4977 15207 5054 3712 8848 7943 15680 8772 3412 5442 4873 12789 13074 10253 17496 4130 5932 24512 11856 6228 1569 3503 12785 6387 15992 11417 7501 10892 11315 11865 2710 3049 1933 4687 12144 7609 1378 3608 6414 2039 7559 3182 4488 5253 5794 3658 10278 1873 1800 Juniperic acid 75488 87260 63427 67982 72947 79933 63487 85864 164114 102599 63095 55053 81584 70455 219849 97999 101763 76587 73513 66367 114039 63855 117876 73033 63184 148807 122242 47106 44154 369224 256451 38768 99084 23472 46971 72348 107126 41027 41090 55502 74268 55420 51155 51915 75226 158849 60239 95818 46621 110257 70438 63538 117344 171112 85658 165738 33943 41639 42139 27534 45944 56930 31331 37271 88266 44705 83317 165047 433717 81181 53512 37609 94816 82669 281395 38593 52021 63600 56963 84369 69757 90657 51773 88021 99850 Lauric acid 102034 147493 92479 56625 104180 107084 50650 68826 118198 92660 65142 36002 148932 153904 253491 57083 75267 58604 67556 94556 79816 95696 115390 74265 37207 157259 134304 43567 67808 818745 102423 62314 239981 15006 57537 61705 72151 33325 50221 43710 1368598 52663 33708 203608 25261 73138 69670 83943 74427 115446 70891 47301 77666 148276 71729 159672 13493 12176 29141 43038 52398 74669 37720 22041 131227 39979 47394 90880 61508 105068 94858 57291 79123 66469 337446 27626 147885 68728 46257 151785 271756 89037 72057 101515 44625 Levulinic acid 108574 69715 67604 34422 60715 43760 100741 64070 69206 55634 81703 71333 93760 69693 535468 70630 106317 88810 110095 100692 47524 56632 89863 71461 76683 150553 88746 146668 92639 161921 173813 49424 66208 77082 162279 31999 65942 48049 62260 44712 105329 157001 113168 246969 35100 117571 123666 335340 109239 129148 134976 87986 99042 117503 206733 118676 53500 95800 71438 80118 118953 323459 75791 188966 98877 110035 55602 102503 114470 90085 157965 72981 49077 102947 131805 45912 100359 70596 119123 91828 111717 102572 77012 59131 102865 Linoleic acid 7175447 28101057 12163669 17162872 20305499 18114935 10412060 13228995 16303697 20786102 14451880 4423683 11217268 16450337 22563401 27469667 25058847 16370738 12895463 13247387 40811843 16460731 29347444 17867253 9056659 25913014 26903306 8384509 8229294 29987270 32538914 11889680 27706802 7249344 11974641 16047067 21896139 9009650 15535653 20359419 15560078 6018187 7571266 14427179 8635097 13696525 10662445 18316518 10715675 23010699 14433867 13155814 23932702 30486767 18393234 36399947 2851931 3496088 12062214 8919817 8617694 7895945 9428492 10842712 17289286 8499460 32137450 20145914 34646791 29658916 11023098 8953039 20682953 28306718 34419458 27320252 9254222 27108207 23431692 33189589 26810956 61046608 9990812 38999668 16272956 Margaric acid 925215 2829997 1087959 1831991 1808897 1664434 1286929 1013392 1620007 1636033 786287 287273 725871 761606 2171199 1873319 1415069 965520 1980760 1628916 3047114 881138 2079080 1275345 726793 1175209 761461 1283715 405281 3413348 3231796 1695311 3244468 649141 1321793 1910011 1339182 671083 748740 235176 822715 152125 802900 986091 1070835 1585001 894097 954339 1341418 1511583 271180 1445867 2416143 3137215 1661236 1015983 435730 540129 458611 684625 944002 963450 815913 808170 660756 699497 1121841 483940 368872 2063679 968766 522293 1943377 2836681 3360851 1777958 791131 2199146 1206628 637944 2688554 1250003 587315 2948681 1321614 Methyl dodecanoate 2707 3131 2785 2554 2861 2877 2723 2606 2602 2712 2751 2263 3088 2551 2963 2545 2917 2686 2608 2869 2919 2534 3168 2798 2483 5539 3215 2345 2895 15667 10141 1991 3915 1502 4180 1896 2569 2365 2521 1794 4894 2589 1848 1638 1719 3724 2610 2684 1950 2712 3262 2093 2684 4635 3235 2671 1638 1678 5036 1767 2433 4166 2773 3813 3235 1855 2447 3962 4520 2977 3099 2562 2066 4214 4649 2168 3473 3351 2807 4907 2256 4547 2379 5356 3459 Myristic acid 551349 1363093 619848 430595 755763 776589 350374 302901 457175 613175 530833 224091 969613 780067 982664 548208 587524 443707 645693 705162 1060393 366631 1501941 406195 296272 1722026 791206 484467 415264 4193444 1048823 371970 1643573 103072 490334 623243 704596 226997 633624 528429 1394937 378315 307005 690041 187255 567373 434995 640735 740612 914559 614410 409514 1208573 2295783 851653 1192906 111349 81589 233295 206853 350614 416961 223412 182088 882641 276813 531712 760757 591523 1031419 451259 303555 590560 725014 2314463 379941 546091 532378 381088 1559307 934139 1032494 354108 1226051 299247 Myristoleic acid 42399 123452 44823 29196 92695 65347 21992 47391 27513 63784 51491 10241 93994 60141 40097 60124 56260 41400 64989 56104 105238 23314 143678 21164 11360 190507 92540 28040 23943 411752 139951 19460 215184 4426 28260 81563 73204 11455 75698 57934 56860 28075 13734 39066 8088 72052 42694 95161 57376 99681 41090 49442 149831 310613 56565 159652 4492 3241 20287 11824 29035 14763 11899 5953 85751 13449 41898 42805 48700 172473 29620 17863 63937 82283 255880 45223 34149 42331 23151 102795 70622 84606 20949 128754 33292 N-Acetylalanine 2612 3120 3884 3062 2676 3700 2139 2928 2387 3381 3397 3341 3009 4774 8420 4965 3909 4189 3672 3338 3901 3594 3300 2648 3631 2313 2931 3182 3127 2844 2964 2306 3132 3279 3658 2629 3056 3111 2752 4309 3307 3306 2911 3607 3441 3077 3053 2987 3470 3468 4471 3425 3680 3485 3371 2258 3493 3338 2990 3425 2978 3619 3017 4030 3060 3783 4179 3452 3887 3967 2503 3636 3501 3331 3828 3482 3002 3924 4052 3902 4565 4060 3551 4066 3750 Nervonic acid 231846 310663 223630 303404 350678 194720 208959 305141 363551 346700 568916 256726 414178 328902 454520 403461 448653 375658 480145 253290 473387 321782 431731 361283 160989 215297 220132 92050 132368 205840 205850 136693 122619 98416 363826 157983 189726 169727 93836 313126 186845 214666 187545 200792 36888 277946 228775 451186 126770 189818 116086 194037 155920 189575 180155 376651 121360 335941 290507 275305 165841 237744 472910 504371 440716 205620 421503 242706 420693 296671 325936 292821 219308 243871 372072 186938 173453 244659 106867 149847 178530 263957 141703 172159 298193 Nonadeca-10Z-enoic acid 87483 440050 113733 363698 331461 302841 115898 133357 197346 251786 192390 33514 145286 114082 164166 259292 223467 121071 153960 164515 564447 90281 369495 126990 52498 409075 225456 114889 77576 711421 454706 111704 351331 45508 185819 251466 265575 56820 200086 200611 143895 61382 62598 76314 38083 130800 89084 192588 173701 217116 97193 126808 397854 410499 127521 391277 26224 26138 73247 69821 82217 47882 82819 52163 169459 42127 263950 146645 247883 397498 84170 78022 307856 367608 565928 239272 63919 245287 105123 422887 264770 623275 79240 409767 155779 Nonadecylic acid 22064 61890 25547 68594 50026 33559 28823 22226 30773 41992 36595 15817 46507 24335 59935 52780 57672 26833 34707 40999 79767 28982 69264 36610 22772 43724 30143 25878 14842 88924 41386 26806 37790 10217 38713 42798 46350 22203 37003 49445 31989 21432 23241 22696 18077 36117 21745 37641 41147 36576 16405 23409 60592 63410 41572 58037 11989 16784 16709 22168 25687 25821 23175 21397 49649 18543 42367 36522 37401 71027 32273 34587 68127 52799 90488 44458 20280 46321 20567 78452 54638 93312 23937 62410 29174 Oleic acid 13099815 43665442 19597625 34883116 32973503 32383675 24822501 20849237 28023361 35032631 18600717 6898381 15465432 19506644 21690163 32108826 26192629 17417866 19157626 19267741 41271713 12566022 39256610 19872532 12000686 40022340 35328612 15951903 14644611 49176647 51157340 18038566 40714205 13056204 24566020 28426331 29396290 12199382 26044991 23576130 22491183 10721037 12240412 18881020 10576689 20925530 14557891 26595715 20754034 29654482 19480224 20641651 40661036 47914146 34326749 39994034 6232219 6042961 16286355 14663023 13047002 10700762 16967687 12251427 26246895 9723272 30727945 24006862 36293421 39486780 13735196 14521137 32936395 33230524 50361946 23594709 11795978 26828260 17713193 44026907 35916354 44628362 15813583 39954482 21845640 Oxypurinol 37586 62952 36036 60543 43530 44813 16279 118403 61793 121099 34870 22051 18652 23391 61800 70955 66772 70737 60951 41600 63362 23358 54412 27358 7708 80958 180598 14584 43032 71365 61917 176853 26146 20986 94123 61718 68430 54320 33368 44904 23424 76801 69419 58569 51056 169410 87829 128915 24314 99789 19992 66244 82306 65529 71567 40886 112333 145369 22521 15739 54873 51863 57018 51218 32441 95016 81103 76426 157608 84891 93764 37491 54161 49052 63717 36464 93673 112183 66273 15071 12449 38504 24078 36906 137386 Palmitic acid 744880022 1404519810 923905858 985946258 1008549846 1072814173 740106450 870854346 986601404 1344049088 747013574 433054814 763653130 803288305 1105035010 1001558193 959057029 742887320 879193081 768518928 1257129608 591770096 1189599276 703023429 506827412 1270982163 1169633699 707850786 645169797 1647042617 1278479079 729401193 1192498068 528717294 749375492 873561637 991332341 598342739 801316104 786444439 803978706 609281098 651314926 856617116 683633354 839555491 690567468 966149476 773145184 999070003 790758371 774481120 1224165533 1436307276 1024057885 1274605734 465085492 466814386 640375101 542801366 654282119 695785770 618647226 610069576 1014254330 574457520 1037868480 873256830 1238513573 1181343346 740998518 628280161 937384375 1000680605 1367963533 802607947 636915644 864055175 714534368 1194690215 1096368365 1395891223 703434487 1234593310 816464911 Palmitoleic acid 752101 2840989 1067219 1027599 2806101 2947727 688538 1420518 1577998 2689357 1402350 266041 1166316 1938413 1186175 2610155 2265340 1928412 2338089 1239015 4133940 658276 4798970 948798 381122 4369912 2825380 797007 430769 5904779 5314535 498073 4909219 243550 1190828 2413148 2951872 667306 3472361 2271843 1955207 777314 499186 1593183 513012 1816240 1204241 2842531 1557065 3049038 2089014 1364222 5727461 7724929 2099582 4272534 198209 187181 1313972 484630 695286 563294 456228 420155 2631723 495727 1941437 1366584 2732627 5215932 717376 329391 2695012 2612075 7090311 1561585 1041000 1627305 1177856 4848862 3664037 3518277 575807 4488142 1446244 Palmitoyl-EA 116358 24721 10272 7559 11610 19982 16960 34583 18291 24808 63238 11064 22056 23144 22887 7222 7012 10202 7257 12204 7387 8561 15136 35112 4629 33547 25239 22217 24024 22490 32540 9762 26617 14315 3291 20266 3207 2916 3292 10269 5715 9098 3313 47132 9195 4318 4936 6908 5652 7895 5944 2377 7285 9257 7631 12166 15321 7249 5318 9276 27488 34820 12470 9214 29536 30230 27426 35192 86427 15348 16860 37684 37404 7701 7508 4183 14575 23296 36914 3692 18033 192065 6065 6863 14055 Pentadecylic acid 268671 517808 263883 255799 313580 379282 189657 185095 183748 230601 262501 146541 349212 215160 419811 256630 268194 184184 233272 260385 430546 160308 484897 193719 152159 631788 359826 240174 235431 1007609 386803 212693 576679 72144 223958 282417 265387 118862 253447 185494 245197 149068 134092 188558 178643 185093 165496 178981 244332 302889 185159 154470 431143 550847 226228 356637 65350 54341 114959 80998 140295 160788 110466 98067 263583 99178 206347 225122 215980 373135 186994 148783 200957 306470 600480 178863 185970 220337 149228 525809 285431 510429 143636 462011 148038 Phenyllactic acid 29839 20317 23063 9818 17170 10801 37489 8385 14981 10775 18086 36534 29447 23360 38311 7397 13128 32107 22130 128623 7900 36327 13899 24136 29167 15843 14096 19118 24844 42087 18765 17428 16571 19741 18017 4713 9582 28266 7928 11823 20195 35411 38597 24067 16879 13940 26373 9026 105526 25864 21561 16940 19711 23795 22810 13192 4146 10109 22681 15245 19803 50527 10151 20200 22067 17609 8066 27323 27664 15378 35487 33392 5139 8250 13589 12077 21281 5998 28589 14525 17396 15822 19555 11174 17010 p-Hydroxyphenylacetic acid 1594 2181 701 95 96 730 750 222 1257 219 707 1134 524 276 1050 132 509 532 392 746 320 877 761 471 781 632 223 1044 394 700 621 377 2197 665 1013 128 904 674 379 350 659 1579 970 1327 337 621 419 785 728 416 1186 390 233 822 1435 551 200 140 576 804 646 1331 526 3810 438 1206 210 759 178 784 466 632 270 212 1280 256 309 207 197 327 679 244 640 239 142 Phytanic acid 76626 111210 45335 56881 36515 53951 63849 19386 24199 25142 108110 56643 191042 40471 115081 44518 71952 45823 92856 88953 142168 43969 77432 74351 50663 77771 44711 151607 121240 509771 36817 23604 111431 11526 188579 40925 26973 11231 29838 30890 39644 93045 79716 33436 6136 32745 75737 53388 73198 47192 25818 43652 36043 61686 23814 65988 69069 33251 12082 47926 73333 53401 30781 40279 81428 55986 31319 53063 38548 52210 46218 82670 59761 42120 85631 29909 27634 154675 21145 114174 86633 157652 37596 76736 33465 Ribothymidine 4744 5140 3986 5049 2945 4167 3302 3541 759 3781 4467 5857 5849 4148 18548 5061 3727 4915 4535 5577 5547 6427 2961 3658 5472 15093 31777 5327 7154 6290 1520 3211 3165 4300 3558 1829 2257 5233 2622 3751 3568 3104 1367 4773 7546 5377 3539 6381 2295 5684 4769 971 6502 3782 2739 2884 2152 4196 2499 2093 3852 2670 2594 3686 2732 3179 3004 2881 6813 4668 12224 2881 501 2604 1054 1383 2506 2312 4274 2728 3884 2998 2440 1879 5087 Saccharin 62566 110 664 191 3017 292 117 259 766 230 120174 800 2081 125946 124219 519 258 388 160 1184 360 2021 113 400 246 217 530 15331 93 29 661 770 35576 313 860 318 3823 756 1056 620 982 387 1488 849 281 501 44169 41 910 621 317 5965 1257 270 116 1145 975 299 1020 1097 3799 2253 232 163 571 440 665 411 208 1127 368 435 3631 869 451 253 1815 34656 637 910 553 371 525 609 347 Salicylic acid 17095 2404 9303 1782 3305 2078 35140 5559 2700 1533 1417 12537 11098 15039 18491 2682 1802 4998 9191 8698 3222 27131 5985 57978 53983 11154 2121 22764 10470 4772 3868 6452 2238 6355 9788 2323 2263 7981 2056 1766 7955 3968 6888 7673 5424 46776 3982 36786 3954 29030 8004 7826 1516 4024 3656 1542 14500 8286 5725 10231 4404 37439 10365 8193 4933 35097 1857 8132 4666 1992 34788 19596 2496 2100 1424 1285 108205 6556 1520 1443 10018 1346 6144 1762 1982 Sebacic acid 8882 5204 5100 5330 4488 5268 6142 5988 8397 9972 3904 4480 7824 6367 10942 19232 10451 4610 3652 5829 22662 5511 10683 6934 9562 5966 10739 6684 7667 25058 12817 5631 8610 4094 13471 7238 12680 7423 3522 5175 9960 9429 9211 6936 3917 4589 6479 4747 5799 7906 4215 6532 12666 9145 7888 9298 4117 3696 6313 3651 4289 5911 4219 5807 4890 6922 9621 17735 8978 10546 6930 5287 40938 8270 62084 4076 6996 7488 6482 12221 10203 15544 14854 9238 5020 Stearic acid 354607036 472616832 346781972 498656409 434431367 409452804 356784839 379105307 430936906 420359571 250546355 185075388 255516108 222128721 305931830 286821111 283526964 222953272 262854198 248290138 362918686 232760704 306169923 254429173 229633644 339817174 346562884 290018197 268468579 476203834 322053828 313591968 335580610 202876860 190026287 250757997 215478718 147223904 203602591 208744038 178830515 147934373 156028570 236152008 201563195 191178375 177466473 277205608 225807280 248215304 206702113 251054471 228627560 277003098 265850046 368652837 178133567 178130819 166638905 187069039 217705310 228774715 204772213 194438287 278518572 182159736 340804648 197049216 259632049 259378161 272309469 205334267 258990604 316638777 378851610 283085286 211358875 309846882 218100244 339924539 416143205 451013142 316080066 371512615 282789031 Taurochenodeoxycholic acid 227500 92907 420935 111837 114897 85289 1717854 18460 105854 52901 106685 503861 241943 74449 396993 74172 27230 99808 193306 2829826 40937 77190 38124 79912 495260 274210 68528 49295 128871 930525 360122 741643 55545 586169 337125 39603 48684 622343 18644 219906 92224 179851 1640881 116960 61840 74416 99637 136256 490052 253458 81460 107363 121209 212497 209247 44339 194324 154895 350946 178521 84195 62186 665514 294352 283841 140875 33204 72697 14982 12800 260172 1507900 39003 1239268 74786 88893 275705 49826 21744 80252 272300 37312 1027952 45580 170901 Taurocholic acid 74122 2655 78995 67834 111446 18023 499887 3889 77820 17221 6349 50180 25895 5301 93761 6168 1821 12519 47131 1435620 1938 70745 3709 6390 102736 43274 18904 12657 18027 209540 54057 122581 38414 76899 170494 5797 4162 35870 2140 24120 11065 65229 218518 19905 5844 34981 52154 62717 102851 45067 22610 44095 13894 79032 183839 4424 85854 49819 40737 15942 38953 19933 321492 108553 50799 62958 10890 22361 6624 3207 48362 411923 12141 384718 28033 5883 62015 6546 10072 22744 31622 3209 223590 19166 58050 Taurodeoxycholic acid 34164 1376 116023 2518 46604 13000 744713 546 3915 92 835 114485 35806 3326 154 417 27 13371 21893 267883 1365 43547 6251 25031 229488 4802 10797 16801 48379 315945 286069 319386 3819 27501 4551 5772 4235 180922 7146 7742 16261 4680 273472 25048 35364 11944 17370 5935 68750 37813 23618 38114 7693 81706 164264 13148 5004 7524 209430 22973 23305 78312 4676 13156 86763 5823 4934 5342 4942 4738 93473 176041 4711 144649 24121 4718 67258 9694 5046 13640 17087 5375 371465 5027 4500 Taurolithocholic acid 6265 17081 626055 97882 55463 21497 349667 25984 82251 44100 20222 26940 31942 27934 6122 25342 24691 23050 17196 18438 41619 56060 36212 5112 47063 19258 25910 16342 11167 35511 18619 23256 51383 44463 26398 41148 43368 40691 40354 43391 6478 6876 13159 23492 24624 26890 10581 1533 73672 20283 10504 4921 10026 17750 66674 27427 32839 25004 22072 58946 27062 12822 30446 14576 40103 39206 17428 9026 Tetradecanedioic acid 60136 46843 29396 30767 24562 31208 37643 25748 49079 79455 34408 25609 38062 24665 27397 37610 45655 28262 28644 32813 65982 30046 51057 29180 26990 64353 46180 27746 27476 146724 42914 17365 48681 11921 22316 28344 38461 18347 12831 22815 40533 24691 26549 41061 10584 17341 29938 25245 20674 25539 25315 25408 62850 36264 41028 44993 17716 15579 19676 15763 22720 26685 15198 17448 24130 19405 18673 49220 28193 43224 20492 16191 68754 29814 227183 18591 19454 52295 14484 42627 35620 103309 48497 48294 18328 Tridecylic acid 6423 8229 6474 5749 5978 5928 5210 4996 4779 5793 6191 5622 8968 6703 7792 5558 6378 5814 5810 7282 6676 5992 9071 5996 5237 11013 6839 4895 5723 34003 7276 7196 11621 2898 6438 6301 6628 4391 5264 5223 8979 5403 3933 5312 3331 5682 5999 5477 6696 7470 4752 4544 7204 10046 5296 7372 2669 2905 4759 2795 5409 6251 5336 3920 7611 4408 5790 8370 6078 8071 7570 6424 5032 7338 14612 4783 7147 6075 6601 10124 6216 8481 4991 9121 5728 undecanedionate 5488 4646 5131 5213 3942 5315 4466 7572 4645 4189 4874 5302 5236 4838 10050 7879 8167 5021 5052 6142 4375 5150 4806 6781 5682 5429 7368 5144 7130 7804 5541 7648 5382 4710 16548 5358 5600 7728 4728 5151 6462 6056 7183 6351 4156 5526 6775 4511 6056 7313 3757 7020 5964 10661 10293 5328 6561 6044 6137 4768 5533 6498 5524 7144 5753 5996 8596 13697 8333 8381 7158 6012 7481 9712 14949 4812 7982 5764 6201 9253 5983 7220 11764 6503 7197 10-HDoHE 1766 3874 357 31356 3300 33342 1426 37112 628 1420 5543 3214 75664 1567 572 665 3080 505 9376 322 796 2606 214 1032 11815 836 1075 163 2513 298 462 799 368 827 3888 949 1404 315 955 1863 1340 1476 21865 85 84 3101 9027 1373 481 188 6642 6650 75 494 320 663 931 159 563 3988 1187 10360 181 8732 710 1864 104492 6516 409 2287 66741 1037 2856 308 1665 3905 784 1785 3669 1810 1636 24518 12-HEPE 907 884 2573 79 7866 49 11750 49 178 1642 132 29168 55 364 1168 74 150 244 1200 615 89 74 198 180 585 583 2446 1339 1092 534 130 662 1545 138 1487 2932 1137 22502 1377 5026 208 117 525 310 100 2231 2-Hydroxyibuprofen 31 124 1555 142 9729 479 148 86 48 123 276 13 12 19 9 216936 11 527 37 19 13 22 16 130 2-Hydroxyoctanoic acid 12746 20509 17412 3982 2886 7187 13020 7917 5879 15846 7407 14022 10340 9832 26186 14529 9745 14544 13792 10185 3966 19924 9189 26296 19120 13616 9169 6340 25016 9468 7710 16556 10933 18690 36746 14487 6246 39780 7119 12049 12568 10294 8762 48347 7791 18174 12760 15811 12812 20656 7925 16535 8391 17060 18782 6344 12643 8223 25603 19500 6518 5769 9934 9076 14174 10800 5690 23637 7255 5773 14138 24522 3428 7589 7698 6063 12797 14059 10199 8069 24588 7132 29598 5161 3317 Cinnamoylglycine 771433 12469 542826 105663 37723 40539 26768 19541 193037 223625 86999 38675 184306 5469 59441 31470 3873 92407 55215 15535 19609 7749 15973 69014 28798 5783 1150 228844 35012 29357 3738 8445 21278 5072 85750 168693 28106 26031 103567 43516 22485 27573 869679 1395649 65826 66435 743274 2968 81810 118450 37599 1661911 37362 5332 Dehydroepiandrosterone sulfate 743 11241 1998 5302 9274 18485 5638 13139 1426 2786 54725 73854 70280 12186 1832 20518 35323 24577 14954 36553 21890 64982 28278 33725 33025 16326 154291 15301 22052 9926 9701 75183 57031 196271 33753 6800 21952 725 21852 6350 29678 3300 12376 1975 1975 32528 675 4075 12801 39854 37829 81533 35453 21452 41279 10501 36754 18802 65232 4325 6100 7000 53780 12126 Ibuprofen 164 26 101 148 210 274 926 241 793 272 17 81 5691 1171 232 4770 110 225 242 1442 173 1132 7 55 700 229 899 1732 137 143 21 7 278 15 380 41 8 830910 36 118 20 7 48 8 65 12 87 1745 39 428 158 255 20 59 352 18 501 6 Theophylline 9291 5415 9230 2092 5721 29635 19259 21292 6276 20106 9170 13525 8341 5574 39977 1044 49077 88076 168653 52572 4771 8491 3273 9433 17201 2535 1048 142398 90203 5489 3824 20255 29600 61504 71502 738 33959 22822 37445 29168 25963 11490 64000 121473 46749 22240 56472 5668 75930 13816 112849 19558 369 7938 3863 959 353 4561 8123 84587 48191 618 26880 20658 29798 69367 20383 12542 9694 38031 5814 22919 28793 37197 968 57419 2408 105831 57622 74753 157317 28494 16305 25395 1565 2-Aminooctanoic acid 1019 2016 2162 390 443 1148 777 1311 341 1027 2017 2638 1911 1225 1381 539 1781 2350 1258 1939 643 1901 2132 2755 2785 1610 1307 583 3494 1378 618 2140 2076 2636 2941 2200 739 6301 2326 1073 1545 795 490 1471 1300 1930 1538 1963 1669 2760 1027 891 1043 1406 1163 936 2534 737 1826 3017 722 391 1209 659 2189 921 517 833 259 530 913 2544 584 747 909 422 1444 1237 1048 2469 2178 1151 2393 324 384 3-Hydroxydecanoic acid 5248 29328 6697 12798 9139 12182 7347 20836 8594 27979 9569 3761 7631 11831 12859 32428 17274 15816 5875 15831 25184 7475 14171 10172 6850 16455 42135 4453 10516 28569 21041 5320 20072 6929 15550 13985 21253 8818 10230 7134 14821 8375 11952 12450 2286 12351 9580 16871 9867 23172 9257 6528 37063 22871 11368 12406 3373 6608 5717 7561 4726 6757 5878 5485 7481 9829 16374 13524 43682 16301 9290 7043 24374 11970 31854 5919 5840 21727 5158 21181 22197 23304 15702 21438 15142 3-Hydroxyoctanoic acid 2750 9690 5668 6654 4010 5917 4651 5816 4080 9009 3665 3837 4885 8779 5692 19458 7134 6713 2229 13044 6570 4831 7315 6521 7510 4982 14786 2481 8576 10648 8284 4026 10011 6531 13565 5966 9379 9855 3002 3645 6607 3976 6026 5644 2043 4830 4550 8470 6136 14604 5162 3661 12594 13911 5501 5001 1855 3368 4925 6364 2167 3302 3504 3183 5331 7269 7069 8626 15207 7396 6697 7098 16059 7635 28418 1838 3136 7592 1711 10078 13951 10221 15847 6791 5238 N-Formylmethionine 1305 1320 1516 1210 2077 2037 1727 2300 1583 1471 1643 1451 1389 2557 3079 2332 1518 1257 1152 1448 1623 1220 1743 1294 1407 953 1159 1712 1264 1600 1192 1234 1572 2113 2258 1200 1543 1302 1219 2235 1251 883 1560 1419 2028 1079 1031 1098 1583 2076 1952 1154 1549 1397 995 1136 1440 1289 1163 2193 1063 972 1365 1322 1354 1652 1831 1336 1684 2150 1113 1493 2070 1492 1961 1894 955 1268 1936 2194 2763 1868 1372 1525 1178 Hydrocinnamic acid 210442 34309 133402 20110 93353 21080 32082 436409 424032 108335 21924 28190 65852 429681 151638 154444 89478 11550 159705 79787 35328 104634 35890 95301 71788 122708 145689 320813 16575 28910 26427 311806 33356 52650 86365 68255 53319 44692 34759 74985 28516 32581 679416 78437 236826 46014 81980 85369 155904 39563 449937 123608 68684 56056 43744 225993 94271 40180 109562 1739872 552662 200157 266795 46252 27136 64339 42417 36481 173610 29171 113297 226354 18039 36803 Mandelic acid 6973 1430 906 31400 31293 187 401 1047 506 466 3345 492 584 62132 150981 9568 2298 417 268 1324 637 3678 455 500 485 13616 9808 20724 12111 4450 19130 16450 5424 15078 24643 3011 17248 16118 5889 15188 27676 41869 25728 27167 11048 11823 17181 9454 23049 30909 12554 15233 11579 32680 36510 11579 6531 8723 12354 15653 14701 31219 11513 16229 20812 12332 6730 12221 12133 43839 19395 20059 8236 9919 11070 13240 16871 6044 25661 12709 13528 9077 25041 12819 10273 Pantoprazole 91 11276 97 254202 76 17 15 8 78 63 58 2740 436 46 39 101 379 37 66 55 33 172 1858779 120 35 2159196 100 34 50 52 5 33 109 40 15 141 123 24 6627 29 78 188322 Salicyluric acid 255481 16466 172450 16909 560813 37849 140169 208587 226366 247137 124624 140277 31582 442945 74958 509484 658927 160195 191157 85186 25092 38500 55947 4738 80609 91486 4200 12384 95417 1346 7000 109309 70216 60793 60578 61601 687628 26331 425446 37477 277905 137902 93963 44693 46470 213234 169564 78670 122717 49485 575410 68601 83032 43508 487424 50939 30908 5115 213450 229011 9369 1400 6192 1867150 61224 58639 1023 81739 1238 88201 1023 Sphingosine 1-phosphate 1080474 903328 1218709 716035 420870 929581 853802 540441 505202 777221 912557 1141693 1310606 967544 1309529 642059 590299 1029992 897625 653620 492255 765209 658223 941415 230200 1310874 773171 245616 1008325 790589 1022439 820671 869672 787597 786865 371899 668284 1253550 737024 718976 877806 749872 1165908 1024588 569866 1319275 781612 1722198 530058 1598892 610992 534708 714223 828883 815641 681118 540904 823926 1200071 663590 1043727 1023194 861036 788041 939668 874384 834369 1025620 740234 718422 1180360 932015 401020 611384 685327 520795 1532372 684580 366848 414320 431775 733546 832353 531807 930187 Taurohyodeoxycholic acid 4110 190 25429 819 6280 661 46657 102 29890 9763 2352 17886 819 102 16395 2585 6187 2544 1654 2141 2716 8250 3295 5600 925 6641 14347 285 204 19177 226 224 6473 469 192583 6663 324 1882 1751 3231 10863 1695 2875 837 157 4689 4204 764 716 67 1937 884 4398 7552 39011 11973 7171 7415 82 2816 177 210 3543 21914 165 7438 709 160 10617 2066 391 2287 10072 153 7138 547 32 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Study_Compound_ID MZ RT HMDB_ID 10-Hydroxystearic Acid QI8588 299.2591 12.57 10Z-Heptadecenoic acid QI07 267.233 14.51 HMDB0060038 11-HDoHE TF_01 343.2276 11.74 HMDB0060040 11-HETE TF_02 319.2279 11.62 HMDB0004682 12,13-diHOME QI10 313.2386 9.79 HMDB0004705 12-HETE QI12 319.2277 11.74 HMDB0006111 13-HODE QI15 295.2276 11.25 HMDB0004667 15-HETE QI17 319.2278 11.44 HMDB0003876 15R-15-methyl PGA2 [iSTD] QI01 347.2228 9.35 Internal Standard 15R-15-methyl PGF2a [iSTD] QI02 367.2489 7.85 Internal Standard 15S-15-methyl PGD2 [iSTD] QI03 365.2333 8.3 Internal Standard 15S-15-methyl PGE1 [iSTD] QI04 367.249 8.16 Internal Standard 15S-15-methyl PGE2 [iSTD] QI05 365.2332 8.04 Internal Standard 17-Methylstearate QI20 297.2797 16.2 HMDB0061710 2-Hydroxy palmitic acid QI22 271.228 13.64 HMDB0031057 2-Hydroxymyristic acid QI61 243.1962 12.16 HMDB0002261 3-Methyladipic acid TF_12 159.0655 1.32 HMDB0000555 3S-Hydroxyhexanoic acid QI25 131.0701 1.55 4,7,10,13,16-Docosapentaenoic acid QI44 329.2485 14.18 HMDB0001976 5-Dodecenoic acid QI28 197.1538 11.33 HMDB0000529 7-Ketodeoxycholic acid TF_09 405.2651 7.97 HMDB0000391 9,10-DiHOME QI30 313.2386 9.99 HMDB0004704 9-cis-Retinoic acid QI31 299.2016 12.55 HMDB0002369 Acesulfame QI25648 161.9856 1.01 HMDB0033585 Adrenic acid QI33 331.2642 14.83 HMDB0002226 alpha-Linolenic acid QI34 277.2172 13.46 HMDB0001388 alpha-N-Phenylacetylglutamine QI77 263.1038 1.36 HMDB0006344 Arachidic acid QI35 311.2956 16.79 HMDB0002212 Arachidonic acid QI36 303.2328 14.04 HMDB0001043 Azelaic acid QI37 187.0967 3.54 HMDB0000784 Capric acid QI38 171.1382 10.6 HMDB0000511 Caprylic acid QI21356 143.1065 8.68 Chenodeoxycholic acid TF_06 391.2854 10.17 HMDB0000518 Cholic acid QI40 407.2803 8.75 HMDB0000619 cis-Erucic acid QI13 337.3113 16.78 HMDB0002068 Deoxycholic acid TF_07 391.2857 10.38 HMDB0000626 Docosahexaenoic acid QI43 327.2329 13.82 HMDB0002183 Dodecanedioic acid QI45 229.1441 7.62 HMDB0000623 Eicosadienoic acid QI47 307.2642 15.19 HMDB0005060 Eicosanedioic acid QI48 341.2697 12.92 Eicosapentaenoic acid QI49 301.2173 13.33 HMDB0001999 Eicosatrienoic acid QI50 305.2485 14.53 HMDB0002925 Eicosenoic acid QI51 309.2798 15.93 HMDB0002231 Glycochenodeoxycholic acid QI54 448.3069 8.85 HMDB0000637 Glycocholic acid QI55 464.3016 7.72 HMDB0000138 Glycodeoxycholic acid QI56 448.307 9.09 HMDB0000631 Glycolithocholic acid QI57 432.3118 10.5 HMDB0000698 Glycoursodeoxycholic acid QI58 448.3069 7.69 HMDB0000708 Hexadecanedioic acid QI60 285.2072 10.39 HMDB0000672 Hexose QI53 179.0552 0.77 HMDB0000122 Hyodeoxycholic acid TF_08 391.2859 8.87 HMDB0000733 Indoleacetic acid QI63 174.0551 3.76 HMDB0000197 Juniperic acid QI19 271.228 10.83 HMDB0006294 Lauric acid QI46 199.1695 12.26 HMDB0000638 Levulinic acid QI64 115.0388 0.99 HMDB0000720 Linoleic acid QI65 279.2327 14.22 HMDB0000673 Margaric acid QI59 269.2486 15.42 HMDB0002259 Methyl dodecanoate QI8685 213.1855 12.76 Myristic acid QI67 227.201 13.71 HMDB0000806 Myristoleic acid QI68 225.1855 12.63 HMDB0002000 N-Acetylalanine QI2175 130.0497 0.98 HMDB0000766 Nervonic acid QI69 365.3423 17.74 HMDB0002368 Nonadeca-10Z-enoic acid QI08 295.2641 15.52 HMDB0013622 Nonadecylic acid QI70 297.2798 16.34 HMDB0000772 Oleic acid QI71 281.2484 15.04 HMDB0000207 Oxypurinol QI1696 151.0249 0.81 HMDB0000786 Palmitic acid TF_04 255.2326 14.91 HMDB0000220 Palmitoleic acid QI73 253.217 13.93 HMDB0003229 Palmitoyl-EA QI74 344.2806 13.42 HMDB0002100 Pentadecylic acid QI76 241.2169 14.34 HMDB0000826 Phenyllactic acid QI78 165.0547 2.21 HMDB0000779 p-Hydroxyphenylacetic acid QI25125 151.0388 1.38 HMDB0000020 Phytanic acid QI79 311.2955 16.15 HMDB0000801 Ribothymidine QI81 257.0779 0.97 HMDB0000884 Saccharin QI82 181.9908 1.06 HMDB0029723 Salicylic acid QI83 137.0232 2.85 HMDB0001895 Sebacic acid QI84 201.1126 5.72 HMDB0000792 Stearic acid TF_05 283.2643 15.9 HMDB0000827 Taurochenodeoxycholic acid QI86 498.2898 8.02 HMDB0000951 Taurocholic acid QI87 514.2844 7.08 HMDB0000036 Taurodeoxycholic acid QI88 498.2898 8.28 HMDB0000896 Taurolithocholic acid TF_10 482.2935 9.5 HMDB0000722 Tetradecanedioic acid QI90 257.1758 9.05 HMDB0000872 Tridecylic acid QI19093 213.1855 13.01 undecanedionate QI93 215.1283 6.79 HMDB0000888 10-HDoHE QI06 343.2277 11.61 HMDB0060037 12-HEPE QI11 317.212 11.04 HMDB0010202 2-Hydroxyibuprofen QI23 221.1178 5.82 HMDB0060920 2-Hydroxyoctanoic acid QI22528 159.1015 6.39 HMDB0002264 Cinnamoylglycine TF_13 204.0671 3.08 HMDB0011621 Dehydroepiandrosterone sulfate QI41 367.1585 8.05 HMDB0001032 Ibuprofen QI62 205.1228 9.99 HMDB0001925 Theophylline QI91 179.0564 1.01 HMDB0001889 2-Aminooctanoic acid QI2783 158.1175 1.39 HMDB0000991 3-Hydroxydecanoic acid QI24 187.1331 8.14 HMDB0002203 3-Hydroxyoctanoic acid QI26 159.1015 5.5 HMDB0001954 N-Formylmethionine QI52 176.0378 1.11 HMDB0001015 Hydrocinnamic acid TF_03 149.0604 5.85 HMDB0000764 Mandelic acid QI66 151.0388 1.82 HMDB0000703 Pantoprazole QI75 382.0679 6.07 HMDB0005017 Salicyluric acid TF_11 194.0463 1.98 HMDB0000840 Sphingosine 1-phosphate QI85 378.2415 10.31 HMDB0000277 Taurohyodeoxycholic acid QI89 498.2897 6.96 HMDB0000874 METABOLITES_END #END