#METABOLOMICS WORKBENCH escoville_20170829_063021 DATATRACK_ID:1228 STUDY_ID:ST000899 ANALYSIS_ID:AN001464 PROJECT_ID:PR000625 VERSION 1 CREATED_ON November 14, 2017, 11:11 am #PROJECT PR:PROJECT_TITLE Alterations in Lipid, Amino Acid, and Energy Metabolism Distinguish Crohn PR:PROJECT_TITLE Disease from Ulcerative Colitis and Control Subjects by Serum Metabolomic PR:PROJECT_TITLE Profiling PR:PROJECT_SUMMARY Non-invasive biomarkers are needed in inflammatory bowel disease (IBD) to help PR:PROJECT_SUMMARY define disease activity and identify underlying pathogenic mechanisms. We PR:PROJECT_SUMMARY hypothesized that serum metabolomics, which produces unique metabolite profiles, PR:PROJECT_SUMMARY can aid in this search. The aim of this study was to characterize serum PR:PROJECT_SUMMARY metabolomic profiles in patients with IBD, and to assess for differences between PR:PROJECT_SUMMARY patients with ulcerative colitis (UC), Crohn disease (CD), and non-IBD subjects. PR:PROJECT_SUMMARY Serum samples from 20 UC, 20 CD, and 20 non-IBD control subjects were obtained PR:PROJECT_SUMMARY along with patient characteristics, including medication use and clinical PR:PROJECT_SUMMARY disease activity. Non-targeted metabolomic profiling was performed using PR:PROJECT_SUMMARY ultra-high performance liquid chromatography/mass spectrometry (UPLC-MS/MS) PR:PROJECT_SUMMARY optimized for basic or acidic species and hydrophilic interaction liquid PR:PROJECT_SUMMARY chromatography (HILIC/UPLC-MS/MS). PR:INSTITUTE Vanderbilt University Medical Center PR:LAST_NAME Scoville PR:FIRST_NAME Elizabeth PR:ADDRESS 1030C MRB IV, 2215 Garland Avenue, Nashville, TN, 37232, USA PR:EMAIL elizabeth.a.scoville@vanderbilt.edu PR:PHONE 615-322-5200 #STUDY ST:STUDY_TITLE Alterations in Lipid, Amino Acid, and Energy Metabolism Distinguish Crohn ST:STUDY_TITLE Disease from Ulcerative Colitis and Control Subjects by Serum Metabolomic ST:STUDY_TITLE Profiling ST:STUDY_SUMMARY Non-invasive biomarkers are needed in inflammatory bowel disease (IBD) to help ST:STUDY_SUMMARY define disease activity and identify underlying pathogenic mechanisms. We ST:STUDY_SUMMARY hypothesized that serum metabolomics, which produces unique metabolite profiles, ST:STUDY_SUMMARY can aid in this search. The aim of this study was to characterize serum ST:STUDY_SUMMARY metabolomic profiles in patients with IBD, and to assess for differences between ST:STUDY_SUMMARY patients with ulcerative colitis (UC), Crohn disease (CD), and non-IBD subjects. ST:STUDY_SUMMARY Serum samples from 20 UC, 20 CD, and 20 non-IBD control subjects were obtained ST:STUDY_SUMMARY along with patient characteristics, including medication use and clinical ST:STUDY_SUMMARY disease activity. Non-targeted metabolomic profiling was performed using ST:STUDY_SUMMARY ultra-high performance liquid chromatography/mass spectrometry (UPLC-MS/MS) ST:STUDY_SUMMARY optimized for basic or acidic species and hydrophilic interaction liquid ST:STUDY_SUMMARY chromatography (HILIC/UPLC-MS/MS). ST:INSTITUTE Vanderbilt University Medical Center ST:LAST_NAME Elizabeth ST:FIRST_NAME Scoville ST:ADDRESS 1030C MRB IV, 2215 Garland Avenue, Nashville, TN, 37232, USA ST:EMAIL elizabeth.a.scoville@vanderbilt.edu ST:PHONE 615-322-5200 #SUBJECT SU:SUBJECT_TYPE Human serum SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 4 Type:Control SUBJECT_SAMPLE_FACTORS - 22 Type:Control SUBJECT_SAMPLE_FACTORS - 25 Type:Control SUBJECT_SAMPLE_FACTORS - 27 Type:Control SUBJECT_SAMPLE_FACTORS - 43 Type:Control SUBJECT_SAMPLE_FACTORS - 49 Type:Control SUBJECT_SAMPLE_FACTORS - 50 Type:Control SUBJECT_SAMPLE_FACTORS - 51 Type:Control SUBJECT_SAMPLE_FACTORS - 52 Type:Control SUBJECT_SAMPLE_FACTORS - 54 Type:Control SUBJECT_SAMPLE_FACTORS - 59 Type:Control SUBJECT_SAMPLE_FACTORS - 67 Type:Control SUBJECT_SAMPLE_FACTORS - 69 Type:Control SUBJECT_SAMPLE_FACTORS - 73 Type:Control SUBJECT_SAMPLE_FACTORS - 75 Type:Control SUBJECT_SAMPLE_FACTORS - 76 Type:Control SUBJECT_SAMPLE_FACTORS - 79 Type:Control SUBJECT_SAMPLE_FACTORS - 86 Type:Control SUBJECT_SAMPLE_FACTORS - 121 Type:Control SUBJECT_SAMPLE_FACTORS - 144 Type:Control SUBJECT_SAMPLE_FACTORS - 12 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 18 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 35 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 48 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 56 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 63 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 68 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 71 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 77 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 80 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 88 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 90 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 91 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 125 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 130 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 143 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 157 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 168 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 194 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 197 Type:Ulcerative Colitis SUBJECT_SAMPLE_FACTORS - 303 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 304 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 305 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 306 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 309 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 310 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 313 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 318 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 321 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 324 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 327 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 329 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 330 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 333 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 335 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 337 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 341 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 342 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 345 Type:Crohn disease SUBJECT_SAMPLE_FACTORS - 347 Type:Crohn disease #COLLECTION CO:COLLECTION_SUMMARY Patients with confirmed UC (n = 20) were recruited from either the outpatient CO:COLLECTION_SUMMARY endoscopy unit or IBD clinic at Vanderbilt University Medical Center. Patients CO:COLLECTION_SUMMARY with confirmed CD (n = 20) were recruited from the IBD clinic at Vanderbilt CO:COLLECTION_SUMMARY University Medical Center. IBD diagnosis was determined by accepted clinical and CO:COLLECTION_SUMMARY histologic criteria by an IBD specialist. Non-IBD control subjects (n = 20) were CO:COLLECTION_SUMMARY recruited from patients undergoing colonoscopy for colorectal cancer screening CO:COLLECTION_SUMMARY or other non-IBD related indications. Individuals who were pregnant, had known CO:COLLECTION_SUMMARY coagulopathy or bleeding disorders, known renal or hepatic impairment, prior CO:COLLECTION_SUMMARY organ transplant, or were unable to give informed consent were excluded. Blood CO:COLLECTION_SUMMARY was collected in a vacutainer without additives and allowed to clot. The sample CO:COLLECTION_SUMMARY was centrifuged within an hour of collection and serum was aliquoted. Serum CO:COLLECTION_SUMMARY samples were snap frozen with dry ice and then stored at –80°C. #TREATMENT TR:TREATMENT_SUMMARY Individuals were categorized as either having Crohn disease, Ulcerative colitis, TR:TREATMENT_SUMMARY or as non-IBD controls by accepted clinical and histologic criteria by an IBD TR:TREATMENT_SUMMARY specialist. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY : All samples were maintained at -80oC until processed. Samples were prepared SP:SAMPLEPREP_SUMMARY using the automated MicroLab STAR® system from Hamilton Company. Several SP:SAMPLEPREP_SUMMARY recovery standards were added prior to the first step in the extraction process SP:SAMPLEPREP_SUMMARY for QC purposes. To remove protein, dissociate small molecules bound to protein SP:SAMPLEPREP_SUMMARY or trapped in the precipitated protein matrix, and to recover chemically diverse SP:SAMPLEPREP_SUMMARY metabolites, proteins were precipitated with methanol under vigorous shaking for SP:SAMPLEPREP_SUMMARY 2 min (Glen Mills GenoGrinder 2000) followed by centrifugation. The resulting SP:SAMPLEPREP_SUMMARY extract was divided into five fractions: two for analysis by two separate SP:SAMPLEPREP_SUMMARY reverse phase (RP)/UPLC-MS/MS methods with positive ion mode electrospray SP:SAMPLEPREP_SUMMARY ionization (ESI), one for analysis by RP/UPLC-MS/MS with negative ion mode ESI, SP:SAMPLEPREP_SUMMARY one for analysis by HILIC/UPLC-MS/MS with negative ion mode ESI, and one sample SP:SAMPLEPREP_SUMMARY was reserved for backup. Samples were placed briefly on a TurboVap® (Zymark) to SP:SAMPLEPREP_SUMMARY remove the organic solvent. The sample extracts were stored overnight under SP:SAMPLEPREP_SUMMARY nitrogen before preparation for analysis. SP:SAMPLEPREP_PROTOCOL_FILENAME SupplementalMaterial1.docx #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY One aliquot was analyzed using acidic positive ion conditions, CH:CHROMATOGRAPHY_SUMMARY chromatographically optimized for more hydrophilic compounds. In this method, CH:CHROMATOGRAPHY_SUMMARY the extract was gradient-eluted from a C18 column (Waters UPLC BEH C18-2.1x100 CH:CHROMATOGRAPHY_SUMMARY mm, 1.7 µm) using water and methanol, containing 0.05% perfluoropentanoic acid CH:CHROMATOGRAPHY_SUMMARY (PFPA) and 0.1% formic acid (FA). A 2nd aliquot was also analyzed using acidic CH:CHROMATOGRAPHY_SUMMARY positive ion conditions, however it was chromatographically optimized for more CH:CHROMATOGRAPHY_SUMMARY hydrophobic compounds. In this method, the extract was gradient eluted from the CH:CHROMATOGRAPHY_SUMMARY same C18 column using methanol, acetonitrile, water, 0.05% PFPA, and 0.01% FA CH:CHROMATOGRAPHY_SUMMARY and was operated at an overall higher organic content. A 3rd aliquot was CH:CHROMATOGRAPHY_SUMMARY analyzed using basic negative ion optimized conditions using a separate CH:CHROMATOGRAPHY_SUMMARY dedicated C18 column. The basic extracts were gradient eluted from the column CH:CHROMATOGRAPHY_SUMMARY using methanol and water, however with 6.5mM ammonium bicarbonate at pH 8. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2.1mm, 1.7um) #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 Waters ACQUITY ultra-performance liquid chromatography (UPLC) Thermo Scientific MS:MS_COMMENTS Q-Exactive high resolution/accurate mass spectrometer interfaced with a heated MS:MS_COMMENTS electrospray ionization (HESI-II) source and Orbitrap mass analyzer operated at MS:MS_COMMENTS 35,000 mass resolution MS:RESOLUTION_SETTING 35,000 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS raw area counts MS_METABOLITE_DATA_START Samples 4 22 25 27 43 49 50 51 52 54 59 67 69 73 75 76 79 86 121 144 12 18 35 48 56 63 68 71 77 80 88 90 91 125 130 143 157 168 194 197 303 304 305 306 309 310 313 318 321 324 327 329 330 333 335 337 341 342 345 347 Factors Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Control Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Ulcerative Colitis Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease Type:Crohn disease 1,2,3-benzenetriol sulfate (2) 349317.00 134436.00 27967.00 58890.00 78384.00 140685.00 230392.00 78860.00 23006.00 42731.00 138954.00 36604.00 305142.00 52784.00 45487.00 1,3,7-trimethylurate 31902.00 95657.00 317560.00 60142.00 342393.00 444457.00 40376.00 158187.00 195416.00 245351.00 166839.00 19568.00 122980.00 203980.00 10728.00 231790.00 57627.00 117014.00 349237.00 359942.00 101439.00 238608.00 140908.00 184364.00 735382.00 445228.00 15488.00 1160108.00 378914.00 59938.00 147682.00 209627.00 66176.00 521225.00 1,3-dimethylurate 48803.00 51181.00 189196.00 537053.00 46065.00 303326.00 352788.00 129694.00 170150.00 99172.00 228384.00 215815.00 35006.00 171932.00 48275.00 18864.00 186778.00 226659.00 123252.00 37731.00 69127.00 21500.00 135245.00 55756.00 150716.00 315570.00 26454.00 286081.00 256328.00 148801.00 173901.00 99722.00 53887.00 145153.00 442389.00 178801.00 38918.00 71339.00 258295.00 248790.00 97898.00 137457.00 14169.00 132151.00 25260.00 37312.00 147641.00 1,5-anhydroglucitol (1,5-AG) 45059160.00 66574256.00 38760332.00 17693840.00 20631874.00 68748144.00 66914116.00 33568240.00 73163760.00 51689380.00 84183696.00 34161512.00 71065184.00 78832368.00 48879244.00 74524392.00 48353680.00 33937628.00 58210376.00 72953424.00 19477732.00 62331752.00 56171144.00 89857856.00 40581968.00 45503464.00 70162568.00 43004076.00 47223064.00 40754564.00 25718174.00 60458508.00 34477168.00 48634184.00 55214000.00 44669144.00 55840300.00 65119336.00 71535768.00 95334792.00 6874818.00 36967668.00 41572780.00 23307120.00 38494644.00 23271312.00 58905760.00 30470736.00 29404032.00 26709960.00 32141486.00 27925020.00 24920540.00 46809960.00 39978536.00 47582396.00 23407544.00 30229160.00 34202108.00 56468876.00 1,7-dimethylurate 231043.00 233020.00 577845.00 1671226.00 253854.00 943212.00 1755801.00 433019.00 931534.00 211385.00 830971.00 889400.00 71226.00 513609.00 213800.00 42921.00 723626.00 728493.00 383251.00 236463.00 60685.00 241304.00 59497.00 1450695.00 22652.00 105316.00 56780.00 40282.00 527520.00 894137.00 60767.00 778165.00 1599657.00 551039.00 385694.00 394856.00 108093.00 86400.00 451154.00 1628126.00 961120.00 101283.00 70785.00 81931.00 528323.00 1028114.00 303249.00 594134.00 47325.00 534176.00 76179.00 125943.00 467568.00 1-(1-enyl-stearoyl)-GPE (P-18:0) 3159684.00 5474516.00 3133391.00 1691215.00 4181284.00 1442627.00 2520739.00 1749462.00 3263652.00 5055568.00 4164831.00 1595873.00 4355963.00 1105620.00 3698943.00 2309553.00 4885649.00 935200.00 4026670.00 1344462.00 5342732.00 1099704.00 3860434.00 2192483.00 3432854.00 1626331.00 2138394.00 7382987.00 2760983.00 8156091.00 1477501.00 1618612.00 1309933.00 3036567.00 2334380.00 1828699.00 3284906.00 3050647.00 2769316.00 1733640.00 2817992.00 4528453.00 4913436.00 2154743.00 3020012.00 1830661.00 2408893.00 1407291.00 3976321.00 2483663.00 2663997.00 2731245.00 2679379.00 1740138.00 2482737.00 1686742.00 2591776.00 4904805.00 1950298.00 3768011.00 1-arachidonoyl-GPI (20:4) 19803634.00 14374350.00 16411770.00 6513542.00 9239844.00 9244617.00 19866910.00 8215308.00 22179888.00 20417562.00 16461270.00 6629109.00 12784374.00 11867312.00 5170028.00 10684360.00 15138095.00 5802872.00 11784934.00 17021562.00 6021886.00 8744869.00 9461278.00 11636038.00 6249885.00 10016936.00 11181827.00 16265866.00 11995173.00 7646247.00 12115759.00 3896796.00 7863148.00 6780913.00 9466803.00 7549842.00 14097904.00 8726280.00 11503758.00 12379392.00 12895655.00 3541146.00 4681388.00 7376031.00 8358168.00 5075969.00 9893890.00 5915040.00 18367128.00 7281919.00 5490328.00 3903657.00 7935121.00 5036818.00 8887523.00 7197285.00 4536408.00 6338392.00 9892149.00 7762711.00 1-arachidonylglycerol (20:4) 19936324.00 21738948.00 12640749.00 7660738.00 12962029.00 12121770.00 16540167.00 10297525.00 10538508.00 57796892.00 6822559.00 13692713.00 13757133.00 14040359.00 7996838.00 10376388.00 25002236.00 9963795.00 16751896.00 24202496.00 9713364.00 9429907.00 13548060.00 24248410.00 10515978.00 9584112.00 7291384.00 49766112.00 8966613.00 11825498.00 7180501.00 5793770.00 4509544.00 14884888.00 15000450.00 13963557.00 8245248.00 21194896.00 6598941.00 9989287.00 11912866.00 8095418.00 9221349.00 15084725.00 6039877.00 10588416.00 4481494.00 7730606.00 13034241.00 20330236.00 15623753.00 15091941.00 14662789.00 18785784.00 13823633.00 11629225.00 15433497.00 9719266.00 5750666.00 16007743.00 1-dihomo-linolenylglycerol (20:3) 5203725.00 8337218.00 2919437.00 2223138.00 2343441.00 2978530.00 7067754.00 3270101.00 3665904.00 15307507.00 1970798.00 2442750.00 5787578.00 3040674.00 4370831.00 2225153.00 5329160.00 2310597.00 4754481.00 7038398.00 2557732.00 2969775.00 5004685.00 11150329.00 3110522.00 2183834.00 3672861.00 18266296.00 4251332.00 4348298.00 2913809.00 1651796.00 2698587.00 4489040.00 4160273.00 5967002.00 5380798.00 8727855.00 2616110.00 1892755.00 6566018.00 4001623.00 4512558.00 5583588.00 3007994.00 4438190.00 2212506.00 6011691.00 4225471.00 9405056.00 6289974.00 8619347.00 6802824.00 7218607.00 5427355.00 6265014.00 6847198.00 3397549.00 2300248.00 5635894.00 1-dihomo-linoleoylglycerol (20:2) 781137.00 1184087.00 641106.00 452814.00 588802.00 519154.00 840375.00 689205.00 308786.00 1982279.00 564486.00 332152.00 764270.00 437102.00 561991.00 728511.00 667890.00 358584.00 497463.00 1184183.00 546615.00 447110.00 300456.00 1022422.00 456931.00 223590.00 744020.00 1790644.00 383832.00 494100.00 150044.00 224295.00 536216.00 565179.00 527903.00 803198.00 936685.00 974799.00 592774.00 543738.00 752585.00 620051.00 569820.00 630915.00 198023.00 471198.00 213468.00 523916.00 865900.00 1393042.00 623418.00 884423.00 422360.00 359607.00 846300.00 516940.00 587267.00 496789.00 160674.00 666751.00 1-docosahexaenoylglycerol (22:6) 2235820.00 3226949.00 1894948.00 1483154.00 789484.00 1172865.00 1959922.00 1878813.00 860245.00 5110348.00 871726.00 1696075.00 985541.00 1364382.00 535069.00 1047817.00 2856891.00 2073291.00 1139621.00 3668584.00 889928.00 1087725.00 1151049.00 2871162.00 2637778.00 1753294.00 506920.00 5777902.00 1635272.00 2048263.00 472128.00 545478.00 592252.00 1349215.00 1623493.00 1208412.00 1726447.00 3112414.00 744790.00 2546091.00 1034987.00 643568.00 1019413.00 786901.00 670484.00 382118.00 331035.00 257044.00 950501.00 2153079.00 1463458.00 1192246.00 1322677.00 777102.00 1548597.00 643592.00 879228.00 920592.00 649570.00 1758093.00 1-hydroxy-2-naphthalenecarboxylate 1198524.00 1512410.00 1197259.00 15136.00 1-linolenoylglycerol (18:3) 2853809.00 1954154.00 626789.00 4051369.00 770334.00 558997.00 1673580.00 533028.00 2358092.00 3186408.00 902981.00 1055406.00 2272572.00 494462.00 1036401.00 883887.00 862746.00 1362899.00 681620.00 3351004.00 597951.00 1100598.00 805600.00 1873573.00 1737297.00 4585220.00 1333776.00 1161121.00 2593883.00 774282.00 1448710.00 920710.00 1577313.00 1991564.00 733671.00 3200051.00 1605110.00 2185757.00 954131.00 1442160.00 2606862.00 2708809.00 572511.00 3338797.00 1404620.00 1464288.00 1238037.00 1965943.00 2354134.00 2762342.00 1619755.00 2455886.00 1703380.00 3350680.00 1367254.00 1438448.00 1212856.00 690298.00 1881542.00 1655004.00 1-linoleoyl-GPA (18:2) 3156566.00 2871397.00 4335706.00 2543413.00 4181769.00 2745762.00 4485207.00 1902932.00 4730030.00 3103934.00 4701063.00 1678313.00 3288424.00 1822624.00 3155429.00 2790961.00 2421703.00 1828050.00 2365628.00 3013111.00 2645236.00 1915329.00 3045525.00 2950996.00 3580526.00 2261363.00 5131857.00 3845517.00 3125758.00 2178442.00 1882479.00 3053700.00 3657787.00 2387164.00 3748481.00 2411192.00 4745449.00 2563298.00 4413528.00 3648129.00 4506536.00 3213437.00 2465329.00 4285401.00 3823038.00 3138348.00 4737038.00 3528136.00 3044595.00 2001007.00 5142291.00 1409603.00 2250506.00 2163404.00 3986317.00 2867080.00 3966821.00 4084749.00 4731991.00 2726440.00 1-linoleoyl-GPI (18:2) 6733877.00 5016578.00 8162902.00 2858806.00 2979871.00 5816711.00 8524699.00 3554594.00 13162394.00 7381744.00 9104229.00 1270611.00 4987537.00 6224374.00 5373779.00 3452159.00 4198594.00 2010736.00 4196659.00 5150017.00 2576196.00 3112377.00 2771618.00 6341689.00 3249439.00 3790982.00 7817259.00 6497815.00 3900572.00 1459786.00 3262817.00 1402471.00 4587572.00 2559109.00 3731037.00 2586822.00 10920425.00 3228983.00 5542641.00 5024143.00 8256580.00 2944082.00 2963569.00 3576715.00 2834906.00 2120492.00 6872958.00 3793711.00 5362218.00 2289508.00 2089139.00 1398434.00 2322013.00 2548556.00 4779632.00 3484827.00 1988730.00 3368291.00 4460742.00 2891933.00 1-linoleoylglycerol (18:2) 124806856.00 89382664.00 55522120.00 90871912.00 61904744.00 63685836.00 85314640.00 60346140.00 98560872.00 197438256.00 54324960.00 45452736.00 90522304.00 49464952.00 72128880.00 66506324.00 88851456.00 47560056.00 67182072.00 113652912.00 72926304.00 66247052.00 84649424.00 102056864.00 86851016.00 135898928.00 59939196.00 202528240.00 84379208.00 65439152.00 48049752.00 47454224.00 66744996.00 90855424.00 79050256.00 90541744.00 76802072.00 113342808.00 57165872.00 99673464.00 116230792.00 120054504.00 72922480.00 137864432.00 55476352.00 98188432.00 53341764.00 107517472.00 64175892.00 116162680.00 146607968.00 88543080.00 61844288.00 93186296.00 114962624.00 87764872.00 115001032.00 79162904.00 54439828.00 124586192.00 1-methylhistidine 218785.00 185131.00 196235.00 136813.00 384057.00 153051.00 260226.00 347841.00 190933.00 244010.00 246546.00 173137.00 248438.00 113054.00 107916.00 136892.00 291569.00 186796.00 140728.00 201806.00 99320.00 153364.00 157964.00 188609.00 283965.00 167442.00 130812.00 229493.00 236323.00 221304.00 108638.00 180308.00 221277.00 92216.00 169039.00 147388.00 230491.00 155351.00 169647.00 200303.00 99817.00 149498.00 44938.00 88586.00 208883.00 103637.00 110543.00 154254.00 106468.00 153734.00 148810.00 127616.00 49138.00 94511.00 143648.00 128806.00 151506.00 112159.00 175993.00 146765.00 1-methylurate 309698.00 365313.00 637850.00 96949.00 3148390.00 411919.00 672745.00 1953582.00 488170.00 1148365.00 407453.00 859228.00 1063108.00 148809.00 846123.00 291537.00 104198.00 644637.00 528120.00 940874.00 207789.00 215069.00 638653.00 209213.00 86031.00 1741085.00 74317.00 136406.00 384998.00 69353.00 74866.00 112248.00 199442.00 1640635.00 3289527.00 63902.00 137575.00 505122.00 1151733.00 72946.00 1067819.00 1219707.00 419848.00 372400.00 205066.00 859953.00 3831824.00 1404117.00 133166.00 204442.00 434590.00 846033.00 1490835.00 933119.00 1189419.00 84860.00 1101659.00 196330.00 325563.00 1243599.00 1-methylxanthine 135800.00 224559.00 280648.00 855957.00 274891.00 304933.00 1085567.00 237340.00 668528.00 177178.00 929911.00 727336.00 442713.00 245016.00 327898.00 234479.00 394974.00 209564.00 98554.00 210560.00 1313653.00 177403.00 66279.00 976622.00 1706761.00 84993.00 481625.00 672875.00 640483.00 963740.00 324032.00 154147.00 105355.00 666199.00 3060293.00 802050.00 87381.00 227999.00 626320.00 1292247.00 508281.00 782317.00 54560.00 686779.00 122383.00 189151.00 1025840.00 1-myristoylglycerol (14:0) 1642309.00 3156815.00 1231604.00 2178971.00 1027870.00 1295714.00 1907844.00 1039636.00 2406339.00 4708949.00 1085575.00 2633432.00 2518949.00 914910.00 2152414.00 1807499.00 2073116.00 1794998.00 2829175.00 3544697.00 1549113.00 1041109.00 2463478.00 3758432.00 2646323.00 2884182.00 1690506.00 3432091.00 3020298.00 1772060.00 3494357.00 1454696.00 1602743.00 2469243.00 1883495.00 3270315.00 2044467.00 4544877.00 1657129.00 2207073.00 7182256.00 3830794.00 1690821.00 4341901.00 2820345.00 2426621.00 3933353.00 3627939.00 8548526.00 3744431.00 3237410.00 4491820.00 3860370.00 6780278.00 3549489.00 2938347.00 1791538.00 2341822.00 3201202.00 3437658.00 1-oleoyl-GPA (18:1) 271342.00 465638.00 648564.00 489651.00 768822.00 359312.00 495220.00 145696.00 442847.00 231834.00 491315.00 426586.00 205569.00 244159.00 750854.00 469448.00 506466.00 206446.00 392575.00 191065.00 196662.00 779978.00 507078.00 648766.00 266421.00 474946.00 453645.00 632106.00 289462.00 488984.00 241239.00 697164.00 200721.00 449429.00 151591.00 729233.00 302389.00 195834.00 369401.00 357181.00 1-oleoyl-GPI (18:1) 1695297.00 831821.00 1904682.00 1085912.00 1624513.00 2272079.00 2421826.00 694650.00 5651782.00 1829675.00 1847333.00 250874.00 2205071.00 2050762.00 1674233.00 470584.00 1492650.00 487886.00 962564.00 1708933.00 850321.00 726735.00 653921.00 2512251.00 670579.00 666462.00 2218115.00 2119596.00 1268794.00 604805.00 1060594.00 272966.00 1039169.00 712499.00 879234.00 934473.00 3646292.00 1946880.00 2519243.00 1261231.00 2435576.00 1286795.00 1619312.00 2606106.00 2067634.00 1272455.00 3802832.00 1657370.00 3897017.00 933030.00 963754.00 833852.00 2151674.00 1274947.00 1737525.00 1337919.00 577565.00 1548458.00 2300045.00 1325565.00 1-oleoylglycerol (18:1) 75886536.00 89350600.00 68281480.00 71390080.00 28754120.00 48824264.00 77393568.00 44171000.00 51006192.00 101440576.00 33486470.00 45874172.00 65238928.00 36206888.00 59415224.00 70553088.00 68666968.00 37398120.00 74352688.00 84913360.00 53446964.00 43180924.00 54638760.00 69859776.00 44249112.00 74306000.00 32419796.00 149401120.00 80834000.00 55108952.00 41372140.00 33501858.00 49738392.00 58105848.00 40070368.00 75388880.00 59508224.00 93901824.00 38336220.00 61961892.00 102672200.00 73254928.00 35723504.00 44193072.00 24466858.00 21638514.00 17075434.00 34437472.00 129189440.00 79398304.00 67715760.00 63500560.00 62482824.00 58765368.00 55514952.00 71138424.00 48591000.00 46472108.00 25696660.00 71081808.00 1-palmitoleoylglycerol (16:1) 6917540.00 10608784.00 7280882.00 8157548.00 2677507.00 7205117.00 9586231.00 3731902.00 9636806.00 20430812.00 3689631.00 7761963.00 10896607.00 6025855.00 9976583.00 6391426.00 6622598.00 4700704.00 11106452.00 12408898.00 6066905.00 3270355.00 6418642.00 15360414.00 8546118.00 8352382.00 8596361.00 15573029.00 11848525.00 3621675.00 14632880.00 4240495.00 6716543.00 7676913.00 4013323.00 12722739.00 5218637.00 17452304.00 5329593.00 10366861.00 17857018.00 5525349.00 5193468.00 9300657.00 5108251.00 2604552.00 6185728.00 8184551.00 16393370.00 9709206.00 6205075.00 11191467.00 14720304.00 10508396.00 5384725.00 8264431.00 6991423.00 4357946.00 5505869.00 8173709.00 1-palmitoyl-GPA (16:0) 1101993.00 1804901.00 2300822.00 1323159.00 1422718.00 1666042.00 2367204.00 1106680.00 2262705.00 3288113.00 1921368.00 1280397.00 2213306.00 1770042.00 1232439.00 1649186.00 2679241.00 1430385.00 1222966.00 2931877.00 1376238.00 848390.00 1306048.00 1686414.00 1494622.00 1128231.00 2487561.00 2876631.00 1706929.00 1240562.00 1627265.00 1171225.00 1318990.00 1169944.00 979654.00 1539984.00 2926055.00 1817399.00 1905043.00 2300864.00 2225100.00 1327859.00 1120678.00 1443453.00 1985679.00 1003561.00 1514479.00 1273940.00 2807089.00 1163200.00 1369120.00 864963.00 1836598.00 1773670.00 1682878.00 1229381.00 1397706.00 1342949.00 2601352.00 1325380.00 1-palmitoyl-GPG (16:0) 67670.00 102598.00 70014.00 137425.00 117193.00 159075.00 90285.00 81910.00 82044.00 58068.00 92690.00 72594.00 107204.00 101103.00 50446.00 79630.00 153346.00 78458.00 130229.00 69647.00 41225.00 150385.00 223708.00 73806.00 144456.00 69055.00 68072.00 81963.00 92553.00 84847.00 1-palmitoyl-GPI (16:0) 2571602.00 2983822.00 4032512.00 1744263.00 1155541.00 2668110.00 4483565.00 1313075.00 6903074.00 4596665.00 2806946.00 389078.00 3276009.00 1952864.00 1645111.00 1164835.00 2218252.00 829450.00 1831979.00 2979418.00 1154124.00 858690.00 1471872.00 3011079.00 1325608.00 1665913.00 4017382.00 4545176.00 3286458.00 930660.00 2311709.00 520408.00 1690479.00 1043433.00 1412001.00 2051872.00 4325405.00 2220757.00 2471787.00 1312647.00 4240615.00 944016.00 1009007.00 2509764.00 2140116.00 1007476.00 4016243.00 1729048.00 4120034.00 1445082.00 1079808.00 1116649.00 1600398.00 1711553.00 2055148.00 1836166.00 649573.00 1394977.00 2022616.00 1560546.00 1-palmitoylglycerol (16:0) 52465396.00 76324488.00 37465760.00 50761888.00 28744534.00 42984868.00 59821680.00 39513472.00 46314192.00 128541200.00 29413652.00 40691296.00 46508756.00 40853844.00 34044572.00 38470556.00 71814600.00 44440528.00 44812184.00 91530480.00 37609612.00 36124904.00 38912856.00 68982784.00 38292160.00 49221712.00 30855458.00 146375664.00 42963360.00 47665888.00 37511608.00 25864894.00 33180772.00 46142344.00 38246172.00 54346948.00 44501668.00 80882232.00 33882912.00 66200272.00 76827968.00 58429676.00 32438168.00 48203280.00 31559968.00 37474256.00 24979368.00 46315688.00 71938848.00 65021016.00 47460740.00 60838884.00 49119928.00 63706108.00 50356856.00 45493104.00 44457476.00 29134540.00 31222536.00 50092592.00 1-stearoyl-GPI (18:0) 18038452.00 9744968.00 14771047.00 6745123.00 6092832.00 9601016.00 15224221.00 10130104.00 22281702.00 17646156.00 12918594.00 4674835.00 11815087.00 10465867.00 8159105.00 9877934.00 15568537.00 4196073.00 10541159.00 12988313.00 6436572.00 7076333.00 9003430.00 10236236.00 6273357.00 10806605.00 9899611.00 20238194.00 12634709.00 7140439.00 10548935.00 3750551.00 6728463.00 6794805.00 7305957.00 4970075.00 12859586.00 10833418.00 10926788.00 11981919.00 12284583.00 4397503.00 5485279.00 7450086.00 7247673.00 3805392.00 10260272.00 5598740.00 16840604.00 6286176.00 4116413.00 4841133.00 7880213.00 5962494.00 8814990.00 7073356.00 3878357.00 6069062.00 11574585.00 8650673.00 10-heptadecenoate (17:1n7) 38027328.00 87643008.00 87736288.00 24132436.00 31042086.00 94099336.00 108163664.00 182157856.00 60002964.00 155965584.00 78814080.00 41292264.00 40319824.00 107156704.00 51163980.00 46695696.00 41442768.00 28397576.00 86350080.00 33599064.00 46072084.00 45992068.00 59631184.00 94571608.00 42927940.00 45545952.00 60105344.00 92945704.00 24921082.00 38001828.00 63535276.00 50368252.00 32267308.00 23572276.00 39910808.00 27679768.00 43621784.00 35606968.00 46136516.00 69610528.00 57601600.00 13428964.00 19409200.00 21427804.00 16804068.00 7020121.00 17084452.00 17400468.00 20507164.00 18339932.00 9274701.00 8957579.00 9856122.00 10398556.00 32266942.00 37683408.00 35283832.00 37383096.00 23237176.00 13569655.00 10-nonadecenoate (19:1n9) 23373584.00 24399492.00 24340132.00 12773708.00 14803822.00 29039370.00 32266444.00 64219740.00 21110382.00 46591916.00 31297014.00 15016077.00 12920593.00 30411536.00 16043326.00 18415858.00 17891592.00 8262400.00 27369228.00 13673716.00 21303702.00 33094036.00 18732644.00 34383288.00 20739662.00 31474636.00 30539648.00 48253084.00 8779617.00 14362031.00 21229392.00 14915077.00 13880579.00 9703657.00 19346676.00 11086292.00 15147922.00 13075943.00 23615768.00 24159748.00 20702144.00 4032517.00 8618566.00 10084169.00 7422269.00 2648909.00 4779234.00 5628201.00 5390145.00 6363699.00 3544687.00 3137419.00 3977401.00 2864795.00 15380933.00 11063225.00 9026602.00 12013812.00 9331348.00 3967548.00 10-undecenoate (11:1n1) 2290561.00 4189870.00 2774336.00 3694177.00 2331249.00 4127030.00 5939057.00 4845735.00 2984370.00 3210780.00 3177743.00 2835271.00 2534649.00 2919184.00 2964456.00 2811622.00 3870165.00 4550523.00 2818058.00 2681546.00 1767054.00 3290618.00 3063678.00 5373179.00 4281094.00 1910868.00 2962336.00 4980017.00 2301573.00 11148429.00 1650702.00 3472143.00 2226782.00 2757489.00 4765658.00 2448884.00 4695563.00 3453240.00 3697902.00 2623413.00 2600178.00 727663.00 1276439.00 1538195.00 2159052.00 964265.00 1088709.00 2450324.00 1991720.00 2686321.00 1405452.00 711279.00 3423749.00 1446505.00 2526862.00 2095251.00 2482211.00 4960284.00 2772152.00 1731981.00 12,13-DiHOME 275889.00 253631.00 169561.00 2721451.00 97885.00 249762.00 236381.00 171223.00 82204.00 100454.00 88130.00 74172.00 210960.00 159588.00 70234.00 138043.00 84766.00 86818.00 81544.00 206530.00 545565.00 2273718.00 125087.00 228707.00 115849.00 2777340.00 54221.00 154453.00 1218536.00 153254.00 60969.00 185978.00 808933.00 1247362.00 141496.00 95882.00 155230.00 1322294.00 72049.00 276481.00 90616.00 115523.00 114873.00 274969.00 182761.00 78468.00 223879.00 136485.00 183330.00 147245.00 79569.00 181165.00 223756.00 64819.00 196090.00 184966.00 146681.00 134732.00 93586.00 291199.00 12-HETE 304345.00 515807.00 521090.00 1590403.00 571360.00 2628975.00 1058678.00 910824.00 326401.00 1885441.00 1301053.00 2084899.00 481619.00 1457969.00 1921078.00 649087.00 1012728.00 388645.00 1243582.00 1558222.00 2896672.00 2639106.00 600129.00 1460903.00 2633990.00 1734053.00 13705048.00 1549284.00 621998.00 658225.00 362675.00 286316.00 2264523.00 746920.00 571644.00 2939149.00 1596119.00 978049.00 1119781.00 592075.00 1119669.00 2195204.00 1914228.00 1067232.00 606728.00 2579465.00 582212.00 887672.00 443553.00 1538900.00 1521575.00 529066.00 363092.00 2614235.00 800494.00 1273921.00 3170019.00 788500.00 243254.00 9609939.00 13-HODE + 9-HODE 5926305.00 3076425.00 976906.00 23432178.00 2099832.00 1488790.00 2540025.00 2115495.00 1626798.00 2346754.00 1695455.00 1368232.00 1351363.00 1907168.00 1348395.00 1065316.00 727655.00 1515359.00 1059069.00 1545046.00 7236502.00 23797448.00 713109.00 2575943.00 1024842.00 20871276.00 720131.00 1260516.00 8142882.00 1345965.00 635767.00 1492654.00 5446380.00 8836455.00 2249245.00 1435617.00 2401728.00 6085288.00 712615.00 2769261.00 1877241.00 1241525.00 944804.00 2525693.00 994731.00 1025664.00 1148162.00 588730.00 935379.00 624095.00 893694.00 891024.00 963932.00 809965.00 556178.00 1359547.00 1122803.00 1691454.00 616644.00 1204393.00 13-methylmyristate 5757535.00 12575294.00 12612323.00 7124197.00 6266927.00 17906316.00 13263738.00 36387600.00 9682973.00 17213408.00 12180192.00 6957717.00 8127427.00 9736490.00 11361592.00 7252072.00 10227386.00 8648013.00 13511191.00 5611779.00 11250660.00 10323752.00 9500049.00 21684172.00 17222720.00 12851496.00 8749188.00 26912088.00 7996800.00 14202526.00 8288733.00 15398738.00 7843281.00 8764596.00 15719426.00 8241394.00 10855925.00 9890781.00 9632211.00 11285854.00 18751964.00 6300497.00 5401801.00 9590132.00 8294108.00 3910851.00 6098007.00 5580917.00 6515931.00 5485450.00 4378107.00 5273403.00 5284411.00 4247232.00 10181842.00 10547377.00 7740847.00 10533057.00 7603737.00 6954054.00 15-methylpalmitate 26201728.00 39885768.00 38959684.00 21712910.00 21686068.00 50383492.00 42939112.00 98520880.00 40324496.00 71247080.00 42203380.00 28909348.00 24376648.00 42211304.00 34397456.00 22997776.00 36886092.00 19156212.00 45349432.00 12855029.00 30904010.00 48623472.00 35438304.00 57767876.00 38073832.00 39264996.00 45157304.00 73918800.00 19515702.00 36514504.00 30982442.00 37259152.00 23660204.00 21487888.00 42911292.00 23812644.00 34215008.00 26271440.00 37535456.00 34725992.00 43777688.00 15543047.00 13561950.00 23914724.00 20428396.00 11153735.00 14401009.00 15163087.00 13322457.00 16634128.00 13030391.00 11839935.00 13912418.00 9340866.00 32164970.00 21275590.00 23727414.00 24565694.00 20967806.00 15523267.00 16-hydroxypalmitate 1847462.00 1742439.00 2021166.00 1236479.00 1011195.00 2582494.00 1808634.00 5973005.00 1120649.00 1520692.00 3366425.00 1352112.00 814415.00 1589516.00 761115.00 3114606.00 1350756.00 911303.00 1406120.00 2394905.00 1679233.00 2143384.00 1478777.00 1837229.00 1894716.00 3433590.00 1511912.00 2893670.00 890361.00 986003.00 1240966.00 1683345.00 1962510.00 752799.00 1368758.00 1361188.00 1119234.00 1195289.00 1359895.00 2154790.00 1134694.00 560968.00 549790.00 1019856.00 662092.00 770624.00 928457.00 910971.00 793623.00 676893.00 430348.00 763866.00 511824.00 423478.00 1474765.00 1375054.00 1400057.00 907171.00 910335.00 867671.00 16a-hydroxy DHEA 3-sulfate 451077.00 597823.00 2393795.00 5685700.00 778059.00 898995.00 792062.00 619971.00 1295176.00 600143.00 1158653.00 1229717.00 1459653.00 1370215.00 6461466.00 677534.00 1348059.00 650500.00 651039.00 759098.00 2880685.00 971421.00 675751.00 431253.00 75984.00 243948.00 242573.00 1644920.00 415117.00 720715.00 4493210.00 1971511.00 1372255.00 534669.00 398158.00 868812.00 2927618.00 633952.00 1381883.00 381823.00 794612.00 483292.00 60523.00 1556284.00 375275.00 1196472.00 208913.00 428168.00 68152.00 730518.00 797568.00 1090062.00 437315.00 112278.00 1343664.00 491357.00 853382.00 1625376.00 1931393.00 1112157.00 17-methylstearate 2657967.00 2166440.00 2607877.00 2029596.00 2176214.00 2288252.00 2626800.00 5819551.00 3339607.00 5713525.00 2854482.00 2196795.00 1800623.00 3050035.00 1959499.00 2139180.00 2806637.00 1322154.00 2487735.00 1796469.00 3272311.00 4398274.00 2268435.00 3310623.00 2248444.00 4450569.00 3921652.00 6086353.00 1692360.00 2590706.00 2247928.00 2610501.00 1971395.00 1732409.00 2150224.00 2216162.00 1940991.00 2106409.00 3416622.00 1924478.00 3032813.00 1304492.00 1173719.00 1744359.00 1615684.00 1040164.00 1075986.00 1320804.00 1318746.00 1233017.00 1387336.00 1197917.00 1654885.00 959105.00 2099629.00 1966674.00 1614632.00 1786131.00 1530830.00 1290202.00 17alpha-hydroxypregnenolone sulfate 25063.00 31913.00 38567.00 26061.00 58662.00 16656.00 35326.00 52728.00 29738.00 58967.00 61933.00 21064.00 29201.00 23756.00 33194.00 88726.00 34321.00 23514.00 16714.00 92378.00 2'-deoxyuridine 33484.00 77639.00 36173.00 39397.00 26456.00 46416.00 44043.00 492615.00 52532.00 40838.00 48167.00 40741.00 48810.00 138611.00 35679.00 48278.00 41654.00 48001.00 126059.00 48498.00 101482.00 52010.00 69884.00 110096.00 47895.00 28352.00 46231.00 69169.00 38262.00 42236.00 36588.00 99597.00 33839.00 30742.00 34705.00 114966.00 44327.00 32541.00 73011.00 61675.00 39363.00 31036.00 38490.00 37283.00 34201.00 26659.00 29516.00 28791.00 36503.00 22269.00 30897.00 16166.00 27245.00 35240.00 19702.00 34097.00 27128.00 49396.00 29244.00 2-aminoadipate 133135.00 148465.00 137580.00 46588.00 72624.00 46592.00 105642.00 175586.00 87560.00 108110.00 160803.00 129832.00 132424.00 129126.00 63252.00 157290.00 134274.00 121075.00 106090.00 69587.00 42692.00 83119.00 73702.00 55381.00 91199.00 83297.00 67222.00 146163.00 123816.00 105073.00 79686.00 87997.00 92897.00 31743.00 124782.00 40265.00 105281.00 35994.00 65787.00 107948.00 152101.00 85850.00 48004.00 39548.00 155652.00 36878.00 29295.00 52387.00 168227.00 57028.00 53022.00 37010.00 50474.00 50396.00 38349.00 135565.00 92215.00 49970.00 53191.00 87419.00 2-aminobutyrate 770757.00 955240.00 1231248.00 461945.00 946001.00 822202.00 893232.00 1073530.00 698377.00 894817.00 1734561.00 988876.00 1095692.00 1518533.00 526748.00 881692.00 1381103.00 701044.00 747818.00 678613.00 971263.00 1120815.00 631511.00 459273.00 716881.00 751729.00 520668.00 787393.00 840259.00 639542.00 361711.00 847628.00 554183.00 247066.00 1076182.00 280712.00 960404.00 681202.00 718263.00 1001711.00 446965.00 299119.00 414070.00 266881.00 650606.00 326805.00 327650.00 201754.00 715735.00 255095.00 434950.00 240196.00 479652.00 209037.00 411003.00 671373.00 911468.00 569518.00 280882.00 585121.00 2-aminophenol sulfate 94536.00 51507.00 32453.00 13963.00 242610.00 57287.00 44176.00 182541.00 85897.00 40127.00 73472.00 1106291.00 37487.00 836029.00 48556.00 159033.00 102527.00 53628.00 507369.00 96909.00 40792.00 155870.00 75001.00 2-arachidonoylglycerol (20:4) 2163375.00 2806670.00 1590703.00 1357712.00 1468546.00 1950166.00 1112698.00 1975370.00 6546617.00 1088934.00 1846878.00 1760617.00 1856888.00 1136251.00 1255031.00 2703934.00 1277401.00 1936480.00 2982584.00 1124255.00 1105786.00 1559693.00 2812194.00 1445626.00 1234481.00 1549523.00 5571827.00 1503278.00 1770561.00 1095915.00 850504.00 843338.00 1899574.00 1844828.00 1715931.00 1438891.00 2675791.00 1236726.00 1520414.00 1371114.00 1025339.00 1247246.00 1865068.00 1266852.00 1206174.00 907838.00 1055949.00 1863428.00 2509290.00 2245375.00 2127974.00 2220496.00 2284774.00 2088809.00 1695805.00 1944166.00 1223599.00 1051278.00 1897596.00 2-hydroxy-3-methylvalerate 435152.00 188436.00 192215.00 179752.00 184427.00 190079.00 267924.00 485564.00 248951.00 323289.00 519746.00 464170.00 419461.00 661835.00 205739.00 397084.00 498047.00 293033.00 352647.00 903207.00 306778.00 475273.00 196841.00 145004.00 230683.00 459037.00 336987.00 499347.00 210979.00 291191.00 263361.00 393936.00 318898.00 136499.00 396478.00 203539.00 476131.00 326359.00 256629.00 160765.00 861585.00 358513.00 159576.00 179487.00 314350.00 266176.00 328713.00 621190.00 927812.00 104288.00 209052.00 1085097.00 228077.00 295664.00 140296.00 255297.00 257757.00 293672.00 237098.00 255455.00 2-hydroxyacetaminophen sulfate 2779975.00 25708.00 18477.00 1882673.00 5916709.00 1368750.00 698441.00 20452.00 50077.00 50641.00 22884.00 3874839.00 7828845.00 466913.00 220367.00 1796542.00 667184.00 4708299.00 2-hydroxydecanoate 838616.00 925675.00 852798.00 5411875.00 874551.00 695215.00 839879.00 1042953.00 510002.00 842566.00 941760.00 697510.00 529242.00 1363432.00 563676.00 547005.00 715008.00 663489.00 625894.00 1165328.00 1001396.00 1687119.00 532718.00 858303.00 747978.00 1198545.00 562366.00 894554.00 1350225.00 1526312.00 618993.00 949714.00 1143994.00 777081.00 928920.00 607983.00 690852.00 1375956.00 662335.00 932079.00 1321477.00 2824099.00 1075160.00 2118543.00 729487.00 1280049.00 2100302.00 1718814.00 1167964.00 1283472.00 1643130.00 538426.00 883229.00 1322974.00 1446599.00 1510874.00 1082424.00 818640.00 1741887.00 1181944.00 2-hydroxyhippurate (salicylurate) 1386576.00 546743.00 732619.00 64386.00 175287.00 68441.00 81436.00 366541.00 43714.00 100714.00 260950.00 8219268.00 595122.00 804686.00 111326.00 202123.00 359565.00 67406.00 71042.00 78729312.00 134655.00 524032.00 328712.00 64131.00 545715.00 171393.00 67034.00 325380.00 133550.00 45481.00 90932.00 346800.00 1273799.00 206133.00 3013893.00 163766.00 390084.00 2-hydroxyoctanoate 295753.00 505544.00 162124.00 497428.00 251533.00 197828.00 216862.00 483853.00 208265.00 185757.00 152512.00 199876.00 98413.00 349427.00 176424.00 156766.00 154140.00 177117.00 180204.00 144921.00 156824.00 250984.00 181389.00 197084.00 144764.00 250117.00 111932.00 284254.00 206880.00 511157.00 200000.00 206131.00 216826.00 144226.00 105448.00 186880.00 219052.00 225970.00 154719.00 142835.00 385883.00 419444.00 252114.00 459053.00 167123.00 279657.00 305952.00 649958.00 310219.00 143400.00 380995.00 210007.00 166080.00 311001.00 243056.00 272819.00 264764.00 251783.00 189304.00 288468.00 2-hydroxypalmitate 64348536.00 63289608.00 63406308.00 56560156.00 30569040.00 38243176.00 61862976.00 74904360.00 71261080.00 102235104.00 53920972.00 36125404.00 42690812.00 42043452.00 29854580.00 45861344.00 64015664.00 35022272.00 50907196.00 50781740.00 57659684.00 44809936.00 58975648.00 61839564.00 40588888.00 74925032.00 30319132.00 134686432.00 43884084.00 44828732.00 48007492.00 44013720.00 29093644.00 35806696.00 49697712.00 41258676.00 65091340.00 43968508.00 46571620.00 47514660.00 41571436.00 26286478.00 30184908.00 38927680.00 32242088.00 24178348.00 27659146.00 29597490.00 31389886.00 39442020.00 25816068.00 22934576.00 32291590.00 21540500.00 50254572.00 40001544.00 45379580.00 54560444.00 30796744.00 38832388.00 2-hydroxystearate 18390748.00 16545885.00 15174596.00 11451521.00 10130661.00 8948779.00 14793320.00 12543556.00 16894100.00 26528710.00 16613694.00 10116092.00 11355088.00 12349005.00 6982222.00 13350787.00 18162656.00 7662740.00 15805499.00 12694359.00 13303432.00 11997256.00 14402678.00 17233168.00 9305282.00 15372789.00 9939442.00 29710578.00 13431567.00 11361272.00 10971808.00 10283124.00 8123263.00 11776410.00 12877276.00 12153120.00 17222304.00 10785716.00 14514470.00 10380751.00 11012914.00 6989679.00 6685425.00 11423700.00 9421235.00 6817875.00 10777244.00 8792137.00 7051976.00 13825498.00 7726499.00 6066823.00 9020717.00 6216279.00 15803369.00 10312094.00 9343535.00 12697260.00 7506773.00 9939498.00 2-linoleoylglycerol (18:2) 12826168.00 9584317.00 6777693.00 4395167.00 6409225.00 7061715.00 9214744.00 6159550.00 10983041.00 20205892.00 6111405.00 5041305.00 9888579.00 5490736.00 8029237.00 6959546.00 9975096.00 5530253.00 6474321.00 11102725.00 7302285.00 6879400.00 8770439.00 10477236.00 8635877.00 13160315.00 7301843.00 20961220.00 9493065.00 6435426.00 4890926.00 5143029.00 7068401.00 10182265.00 8527491.00 10359958.00 8753448.00 12248154.00 6905110.00 11976865.00 12798936.00 14783533.00 9013352.00 14515009.00 6282956.00 11650034.00 7304631.00 11900508.00 7798061.00 12776284.00 16012363.00 11092432.00 6992027.00 10647460.00 13345694.00 10610493.00 11572913.00 9105419.00 6430461.00 14002965.00 2-methoxyacetaminophen glucuronide 924614.00 576896.00 2974333.00 956048.00 141757.00 607593.00 4208099.00 114006.00 25375.00 530608.00 139460.00 1703661.00 2-methoxyacetaminophen sulfate 1227103.00 1147670.00 3448379.00 1192337.00 138160.00 16632.00 1732166.00 2693634.00 236629.00 83054.00 2072694.00 356563.00 1821920.00 2-methoxyresorcinol sulfate 26918.00 51124.00 332770.00 80967.00 120395.00 41195.00 63123.00 177539.00 293432.00 62914.00 127164.00 2-methylcitrate/homocitrate 281152.00 354536.00 370598.00 356063.00 344068.00 410857.00 384192.00 444356.00 406902.00 321842.00 395637.00 157289.00 309912.00 337209.00 246739.00 275353.00 248014.00 267575.00 323722.00 396399.00 260284.00 282177.00 311373.00 351406.00 283342.00 506489.00 223378.00 379514.00 219580.00 318175.00 258377.00 203098.00 311045.00 211709.00 285520.00 209468.00 260005.00 298412.00 192058.00 439462.00 163380.00 230366.00 232357.00 226601.00 225610.00 215221.00 350258.00 305016.00 243834.00 189662.00 257885.00 269936.00 276378.00 221947.00 279370.00 233577.00 347629.00 368946.00 256339.00 495933.00 2-oleoylglycerol (18:1) 6268657.00 4839757.00 5047534.00 4590393.00 1841027.00 3288863.00 11056720.00 2642294.00 4351796.00 7714521.00 2769208.00 7420535.00 3874260.00 2828283.00 3160421.00 3657982.00 4236548.00 2726579.00 4646784.00 6288989.00 3032945.00 3864470.00 3366309.00 4776096.00 2764963.00 7005599.00 2497621.00 15461386.00 5268331.00 2526086.00 4664657.00 1510974.00 3800996.00 3688337.00 3038629.00 8730953.00 3834850.00 6227820.00 3505543.00 4713621.00 6957036.00 4472269.00 2312986.00 2461112.00 2863695.00 2251603.00 1370193.00 3175912.00 6333754.00 5352497.00 4893861.00 3864570.00 4552620.00 4016369.00 4312663.00 3977629.00 2983008.00 2027167.00 2037656.00 6682109.00 2-palmitoleoylglycerol (16:1) 1175355.00 902632.00 1306839.00 1267156.00 1300957.00 1088485.00 1240004.00 1679162.00 1008958.00 1489354.00 962019.00 1249241.00 1019145.00 654361.00 1110999.00 1545354.00 982380.00 1102366.00 1886681.00 1069720.00 985299.00 744646.00 1260229.00 1999437.00 1004524.00 1164410.00 795284.00 1453829.00 642948.00 2143022.00 968800.00 1795647.00 2039579.00 939459.00 555576.00 1205760.00 891813.00 599665.00 1070344.00 1280362.00 2088904.00 1149534.00 972771.00 1367192.00 2052192.00 1426898.00 1116637.00 1164931.00 665983.00 866036.00 1130340.00 2-palmitoylglycerol (16:0) 6090463.00 10078286.00 3639367.00 3680132.00 6682846.00 5779866.00 7890275.00 3748705.00 6868507.00 16248288.00 2847798.00 5278680.00 10535346.00 5584148.00 4084963.00 4669744.00 8039730.00 4752059.00 4766551.00 10616400.00 3792140.00 4957232.00 4805821.00 9452624.00 5294760.00 5674498.00 3133861.00 14677281.00 5944651.00 3816181.00 4735163.00 3409791.00 4442948.00 5460413.00 4972259.00 6991760.00 5479161.00 10967428.00 5075610.00 8403477.00 6936377.00 6412723.00 8496249.00 6599626.00 4761700.00 4579135.00 3912151.00 5786800.00 6141804.00 8486502.00 11565356.00 7185291.00 6234920.00 7392318.00 7439556.00 5766420.00 4652002.00 3480690.00 4209237.00 5971577.00 2-stearoyl-GPE (18:0) 1022890.00 609080.00 782766.00 445116.00 370288.00 663138.00 1007919.00 277189.00 1084359.00 920317.00 446959.00 447815.00 367851.00 568457.00 487309.00 551748.00 594010.00 267655.00 742979.00 867592.00 595412.00 486199.00 402182.00 465676.00 292594.00 848228.00 967253.00 707741.00 979588.00 349607.00 1188535.00 284866.00 431136.00 546966.00 321729.00 601028.00 787150.00 638119.00 994753.00 766599.00 965167.00 626221.00 293040.00 603836.00 612235.00 342602.00 1037078.00 412825.00 1844197.00 553342.00 326520.00 415852.00 486845.00 541192.00 644684.00 370953.00 581831.00 216977.00 646735.00 321414.00 21-hydroxypregnenolone disulfate 263040.00 345817.00 612824.00 543137.00 419364.00 306776.00 297622.00 765999.00 642809.00 475172.00 511392.00 598402.00 325141.00 437205.00 802400.00 535023.00 419807.00 289904.00 467302.00 723662.00 631804.00 837120.00 145507.00 358973.00 67573.00 168213.00 160974.00 521005.00 234476.00 598287.00 406532.00 1206933.00 198604.00 321206.00 485956.00 667123.00 475912.00 247796.00 399536.00 168337.00 461843.00 340898.00 634829.00 617354.00 292858.00 42309.00 148607.00 95287.00 242959.00 407326.00 1651536.00 222088.00 283173.00 680781.00 250584.00 124753.00 561914.00 307047.00 681228.00 3,7-dimethylurate 33312.00 29767.00 26064.00 11720.00 16477.00 41459.00 57351.00 16873.00 17388.00 40570.00 29111.00 25431.00 25412.00 48432.00 31513.00 55714.00 37735.00 75883.00 190002.00 58172.00 33151.00 94298.00 55940.00 32910.00 59726.00 23280.00 82468.00 83594.00 47343.00 3-(4-hydroxyphenyl)lactate 4616674.00 3227134.00 3606669.00 3323530.00 2911610.00 2076740.00 4288931.00 4153383.00 3344352.00 3805031.00 7766887.00 5644898.00 5917704.00 3449638.00 2927437.00 4311267.00 4663826.00 3996569.00 6648669.00 5834777.00 3641656.00 4691787.00 3065181.00 1756780.00 5844407.00 3194429.00 2130952.00 7287572.00 4977123.00 2808331.00 2663593.00 4397861.00 2914622.00 2070227.00 4512107.00 1656618.00 3923957.00 3012844.00 1969371.00 3627943.00 6235176.00 3139737.00 1432553.00 1071566.00 3176434.00 2446964.00 2481215.00 1886609.00 6138043.00 1228828.00 1929243.00 5041179.00 2025788.00 2269483.00 1642827.00 3236770.00 3115890.00 2986505.00 3180119.00 3151672.00 3-(N-acetyl-L-cystein-S-yl) acetaminophen 285043.00 775400.00 277919.00 191875.00 155875.00 455703.00 989604.00 86213.00 358431.00 103999.00 1354005.00 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) 3360238.00 84268568.00 17884596.00 32250806.00 8846111.00 673816.00 10013178.00 15790582.00 5650081.00 4222082.00 5278612.00 65023460.00 4871721.00 1279668.00 487238.00 14640241.00 15898968.00 90205480.00 4917952.00 9627753.00 563609.00 2703483.00 2611432.00 414439.00 127468304.00 1756990.00 451473.00 4113297.00 46533360.00 52205992.00 6582415.00 729734.00 702251.00 971349.00 10826728.00 658037.00 16321263.00 36394156.00 1327054.00 10234140.00 3462330.00 1038725.00 25091076.00 867602.00 3830661.00 336789.00 649840.00 844779.00 4791132.00 2756897.00 1555672.00 675992.00 2324549.00 931051.00 5513211.00 817310.00 632953.00 2483041.00 7489200.00 3179697.00 3-hydroxydecanoate 2137186.00 1192277.00 2142871.00 1346201.00 3109001.00 3147652.00 2848502.00 6271643.00 1172233.00 1753808.00 4415319.00 961568.00 1072200.00 2911880.00 846980.00 3107779.00 1221046.00 1326023.00 1850468.00 3929564.00 1950294.00 2822580.00 1384418.00 1611401.00 1113169.00 3772546.00 696140.00 1407096.00 676958.00 1451111.00 1251311.00 1830107.00 1245861.00 862864.00 1137830.00 1574505.00 1182579.00 1235965.00 1441397.00 924156.00 1302620.00 360037.00 520641.00 666709.00 476384.00 373255.00 383833.00 688091.00 530889.00 709878.00 607827.00 368451.00 627264.00 366544.00 1874637.00 1552707.00 1398126.00 1668498.00 1275420.00 490743.00 3-hydroxyhexanoate 558982.00 389637.00 396865.00 353872.00 620990.00 785276.00 538628.00 1795709.00 351927.00 304267.00 720821.00 209540.00 302668.00 1364108.00 331556.00 385712.00 338466.00 390493.00 369425.00 515312.00 837337.00 470708.00 441540.00 306865.00 249648.00 1804500.00 269176.00 428240.00 145690.00 525078.00 259780.00 271723.00 272951.00 206794.00 408225.00 270867.00 291512.00 260543.00 332499.00 289961.00 213297.00 102280.00 155887.00 106791.00 97572.00 65102.00 148644.00 144973.00 143771.00 116468.00 183940.00 58609.00 121279.00 97328.00 253367.00 186607.00 218888.00 540932.00 202482.00 196045.00 3-hydroxyhippurate 18965.00 56413.00 130127.00 32070.00 43769.00 18566.00 40691.00 260119.00 268184.00 568293.00 302293.00 18990.00 615362.00 51992.00 1932646.00 343404.00 24637.00 389676.00 20364.00 264117.00 3-hydroxylaurate 1657842.00 1420974.00 2292629.00 1253297.00 2897908.00 2604621.00 4338336.00 5390958.00 1100640.00 2012266.00 4218211.00 989716.00 1466696.00 3244993.00 838538.00 2843156.00 1246917.00 1319857.00 2314093.00 3985423.00 1433406.00 1113638.00 1394266.00 2142987.00 1480826.00 2557984.00 899259.00 1384572.00 772103.00 1451876.00 1413164.00 1707561.00 1063195.00 669439.00 1259931.00 1382376.00 1222607.00 991095.00 1483502.00 1044530.00 1605233.00 454925.00 401128.00 598885.00 538532.00 442902.00 537107.00 660681.00 574049.00 694661.00 297767.00 202678.00 370442.00 266162.00 2031641.00 1764661.00 1281603.00 1464992.00 1505759.00 378190.00 3-hydroxymyristate 1470117.00 1812532.00 2253723.00 1268382.00 3325338.00 2654668.00 5972731.00 5386215.00 1139185.00 2561569.00 4288832.00 1286086.00 1334536.00 3491810.00 915588.00 3640482.00 1452465.00 1317937.00 2316761.00 4641252.00 1550197.00 1507693.00 1648243.00 1969820.00 1847431.00 2631102.00 736196.00 2322112.00 758650.00 1257613.00 1409297.00 2029733.00 876773.00 871170.00 1080958.00 1385642.00 1271575.00 1175280.00 1300240.00 1096112.00 1936689.00 521124.00 595129.00 999260.00 643216.00 395648.00 523401.00 775607.00 695878.00 799833.00 504025.00 464389.00 529350.00 498739.00 2051233.00 2295956.00 1359465.00 1186269.00 1526482.00 608002.00 3-hydroxyoctanoate 1130452.00 632410.00 894680.00 569559.00 1787255.00 1231742.00 993650.00 3180553.00 594304.00 675427.00 2032415.00 335965.00 562348.00 1879104.00 420015.00 921331.00 485183.00 654700.00 676074.00 1352190.00 1328648.00 1104052.00 660270.00 506878.00 478644.00 3077320.00 346928.00 698278.00 243878.00 947491.00 551196.00 843865.00 475478.00 295709.00 630403.00 596249.00 606706.00 471776.00 618171.00 430564.00 435737.00 203052.00 207776.00 246998.00 215047.00 221074.00 172332.00 342385.00 248012.00 311502.00 678463.00 144329.00 361880.00 159409.00 733451.00 459963.00 587496.00 1337002.00 459932.00 242799.00 3-hydroxypyridine sulfate 60431.00 358153.00 573729.00 910188.00 161710.00 171106.00 52979.00 491704.00 40852.00 93524.00 128132.00 29813.00 328724.00 140334.00 28896.00 91684.00 561187.00 107301.00 467947.00 103218.00 473558.00 769483.00 52299.00 36756.00 201191.00 91300.00 70411.00 3921791.00 1276985.00 99745.00 68461.00 208365.00 52606.00 1213204.00 550156.00 1846542.00 21375.00 737962.00 46813.00 10725466.00 3-hydroxysebacate 394762.00 156275.00 192652.00 139651.00 553050.00 780024.00 111072.00 2239593.00 94936.00 142832.00 768000.00 71313.00 390216.00 109062.00 239443.00 154441.00 54610.00 84542.00 378077.00 814586.00 1213005.00 205440.00 125782.00 76359.00 2527693.00 133975.00 243666.00 36831.00 129334.00 130894.00 166073.00 310977.00 59735.00 131981.00 157743.00 65337.00 88422.00 301627.00 57393.00 74852.00 44820.00 46504.00 56776.00 48068.00 62841.00 84745.00 149506.00 61112.00 118545.00 160879.00 3-indoxyl sulfate 5991186.00 11743178.00 5884123.00 6544573.00 20779768.00 6363021.00 3010494.00 7146708.00 997632.00 5668491.00 3294332.00 12730069.00 3885707.00 9799063.00 10783589.00 2805037.00 1103599.00 2133739.00 10395425.00 6779344.00 641098.00 5011157.00 7546147.00 7109976.00 9099668.00 3831940.00 3150098.00 4357359.00 13680489.00 17483692.00 9124241.00 3492335.00 13905768.00 5709555.00 4041264.00 3379373.00 5041603.00 2578313.00 5374801.00 2923550.00 19941746.00 21155846.00 13010748.00 15556830.00 4126797.00 36164192.00 42532232.00 45155104.00 25009726.00 17207876.00 16502539.00 4919167.00 17613336.00 19454340.00 12239574.00 30222958.00 9435897.00 22148572.00 7292392.00 3-methoxycatechol sulfate (2) 1038806.00 767413.00 40268.00 1099200.00 345561.00 372508.00 220554.00 39605.00 886026.00 1429404.00 290494.00 195449.00 162498.00 252450.00 830501.00 1143449.00 34346.00 106741.00 241452.00 230128.00 707562.00 353682.00 225898.00 372543.00 76661.00 96661.00 665742.00 3-methyl catechol sulfate (1) 64585.00 364055.00 351424.00 31340.00 24550.00 124907.00 37562.00 82927.00 54378.00 153531.00 81382.00 624089.00 58868.00 158423.00 397667.00 45117.00 94235.00 382581.00 308628.00 107793.00 2629090.00 320029.00 37734.00 38840.00 888646.00 57155.00 1414116.00 902030.00 1199296.00 825720.00 103793.00 3858907.00 3-methyl-2-oxobutyrate 5579004.00 5773254.00 4336904.00 3018580.00 3439695.00 4566460.00 5842025.00 6869948.00 5086265.00 6207124.00 7997114.00 5468697.00 7532263.00 7382065.00 3565125.00 5011158.00 5897107.00 3862545.00 5798215.00 6096609.00 3908716.00 6263351.00 4175267.00 4968729.00 3857800.00 4938876.00 4698149.00 11475448.00 3101397.00 3952067.00 4674175.00 5644948.00 2896863.00 1941339.00 4788024.00 3024486.00 5409046.00 3151062.00 4998829.00 5092981.00 5101347.00 2919123.00 3844614.00 3938307.00 2679823.00 1851986.00 2715090.00 2579624.00 4238056.00 1884677.00 2009155.00 2169274.00 2488135.00 1734253.00 3510764.00 3648845.00 3196892.00 3523693.00 2971733.00 3356619.00 3-methyl-2-oxovalerate 13660456.00 16669948.00 13538581.00 7376678.00 13537919.00 16575496.00 15196246.00 22126940.00 17506694.00 19019528.00 34656984.00 19172224.00 25253460.00 27565260.00 13532487.00 20235704.00 25970028.00 12455741.00 19254058.00 17465728.00 15871687.00 28065840.00 16448458.00 16830380.00 12333332.00 12003229.00 14246470.00 33391904.00 13776123.00 18217264.00 13561897.00 17881724.00 8698067.00 4575702.00 18244948.00 17939964.00 23637080.00 10497522.00 13415671.00 15517243.00 13516798.00 11383624.00 12213092.00 14831097.00 10547155.00 6562442.00 8475157.00 9883979.00 17637500.00 6795897.00 9448608.00 11473690.00 14285734.00 6041098.00 9762507.00 13598376.00 17465976.00 12071410.00 14197926.00 11283903.00 3-methylhistidine 532342.00 633143.00 399992.00 422315.00 1921762.00 574820.00 683058.00 1590008.00 1250466.00 2499502.00 1587435.00 3502425.00 9762907.00 301348.00 959711.00 437085.00 2879023.00 2667614.00 776653.00 246724.00 433186.00 1698806.00 560296.00 997974.00 2172320.00 1637871.00 462745.00 706827.00 576089.00 6019400.00 2092315.00 1680899.00 2694621.00 1685538.00 3381301.00 192810.00 1285779.00 3834458.00 1571975.00 3387769.00 817666.00 979034.00 356434.00 4051940.00 9954888.00 620481.00 427025.00 5802107.00 1659736.00 5869336.00 469117.00 4202850.00 355998.00 2941684.00 3226694.00 5655297.00 468813.00 215525.00 1633823.00 4971865.00 3-methylxanthine 303831.00 626229.00 622361.00 972639.00 165806.00 1279103.00 1267928.00 341897.00 488295.00 412740.00 1505896.00 455692.00 403431.00 917524.00 121653.00 207390.00 403735.00 752816.00 416218.00 179358.00 119536.00 373658.00 287025.00 127895.00 1720926.00 150749.00 283227.00 392961.00 118781.00 413135.00 796021.00 84251.00 482944.00 1565781.00 1810336.00 1193263.00 287651.00 1601294.00 354947.00 1565707.00 2585667.00 2094918.00 532397.00 1326457.00 902395.00 198532.00 526496.00 686725.00 2002878.00 329085.00 1203607.00 1336757.00 95260.00 890840.00 3-phenylpropionate (hydrocinnamate) 64151.00 246619.00 65325.00 30829.00 44975.00 58931.00 82445.00 28465.00 291154.00 454007.00 35121.00 20750.00 61017.00 49478.00 68766.00 33631.00 3b-hydroxy-5-cholenoic acid 48212.00 96785.00 129504.00 41679.00 27489.00 32437.00 66522.00 42185.00 121481.00 195264.00 32464.00 42663.00 39217.00 96768.00 32787.00 56704.00 110981.00 47025.00 31491.00 44442.00 36282.00 64494.00 27590.00 55250.00 44213.00 20395.00 30786.00 32829.00 67920.00 41039.00 54248.00 36509.00 4-acetamidobutanoate 115050.00 133707.00 113194.00 160322.00 250421.00 134318.00 172503.00 196893.00 129395.00 155648.00 151481.00 111766.00 111870.00 136289.00 85072.00 61654.00 125093.00 108984.00 160693.00 171989.00 89638.00 107974.00 188463.00 112089.00 103014.00 158455.00 92728.00 128880.00 125110.00 88050.00 121338.00 66304.00 167433.00 84016.00 92512.00 98227.00 95645.00 108849.00 136282.00 173891.00 94336.00 90546.00 114112.00 97046.00 44780.00 49899.00 140236.00 101030.00 96183.00 96965.00 60213.00 108226.00 79586.00 95643.00 107468.00 70671.00 126569.00 161355.00 109801.00 103142.00 4-acetamidophenol 1356124.00 18887.00 4121024.00 11082893.00 1481576.00 272869.00 36493.00 62715.00 47400.00 3453570.00 13582263.00 476932.00 127846.00 3730363.00 474828.00 9835628.00 4-acetamidophenylglucuronide 7000499.00 161056.00 78177.00 7271985.00 33716672.00 5870997.00 3592707.00 73658.00 169369.00 69361.00 93375.00 25386.00 16253164.00 66945296.00 1452008.00 386755.00 4865066.00 1687782.00 41376596.00 4-acetaminophen sulfate 74208.00 6929319.00 352966.00 215291.00 11094227.00 32776304.00 5836743.00 2947495.00 133651.00 36108.00 558136.00 546144.00 150210.00 106406.00 28704008.00 43291844.00 2207612.00 1453991.00 9636638.00 3907229.00 45728.00 32130264.00 4-allylphenol sulfate 271250.00 220802.00 752666.00 307654.00 888866.00 122523.00 967861.00 456403.00 839960.00 1092646.00 391758.00 2628525.00 1038178.00 59976.00 70225.00 507437.00 1032599.00 476037.00 260478.00 11784618.00 66158.00 225435.00 178133.00 173505.00 176543.00 46244.00 41872.00 447541.00 740720.00 886452.00 248464.00 841543.00 519983.00 1003320.00 430247.00 167955.00 243089.00 790018.00 536761.00 128332.00 458810.00 67675.00 310632.00 657034.00 345531.00 76616.00 369290.00 159539.00 240082.00 52344.00 425879.00 153237.00 365578.00 725881.00 147946.00 140749.00 589822.00 403609.00 155856.00 112317.00 4-androsten-3alpha,17alpha-diol monosulfate (2) 62813.00 166206.00 112623.00 25187.00 65731.00 30483.00 54322.00 67435.00 135091.00 47237.00 213832.00 104714.00 150035.00 72821.00 325476.00 236966.00 105024.00 58704.00 122995.00 74280.00 130224.00 87692.00 72293.00 186078.00 254988.00 77349.00 91411.00 168334.00 316943.00 28899.00 35864.00 176810.00 188336.00 302384.00 31236.00 294914.00 109919.00 57064.00 201664.00 136719.00 144661.00 37088.00 55518.00 33523.00 183295.00 270070.00 17556.00 25191.00 141229.00 120846.00 39624.00 144208.00 90721.00 344954.00 4-androsten-3alpha,17alpha-diol monosulfate (3) 337265.00 523645.00 270690.00 266061.00 1210682.00 335487.00 753691.00 419198.00 1501465.00 701106.00 1385894.00 916194.00 689156.00 255945.00 1356247.00 1553206.00 1461037.00 1223046.00 654844.00 1478301.00 145895.00 595922.00 311680.00 1531504.00 2165899.00 200803.00 205137.00 3059674.00 1156753.00 1328331.00 246067.00 1973296.00 1631092.00 627418.00 1483878.00 702160.00 674238.00 234105.00 444365.00 908246.00 624300.00 443834.00 800762.00 636682.00 148436.00 282494.00 251068.00 229354.00 598786.00 1592526.00 2850221.00 333572.00 303030.00 869883.00 759281.00 112859.00 3838041.00 186156.00 1486060.00 4-androsten-3beta,17beta-diol disulfate (1) 5487287.00 3547591.00 10772936.00 31590232.00 24348256.00 3411928.00 18824470.00 28390516.00 13071955.00 22822912.00 14937300.00 38607184.00 10037599.00 5375541.00 33395408.00 13749316.00 12266919.00 19482308.00 7695201.00 28429750.00 6684400.00 5616470.00 2501581.00 11095713.00 2199027.00 2495087.00 2637936.00 22257748.00 10703065.00 12581527.00 16600270.00 19415760.00 29741660.00 4158010.00 9475423.00 5944085.00 12456136.00 11843672.00 10989009.00 7513210.00 13739254.00 9961430.00 2344559.00 13953239.00 5592263.00 7091705.00 5511757.00 6852668.00 2311850.00 6069998.00 17165430.00 90662072.00 27134106.00 5185911.00 14353845.00 11179599.00 4478392.00 25475478.00 8945314.00 24663088.00 4-androsten-3beta,17beta-diol disulfate (2) 2112564.00 2569864.00 5273294.00 3387855.00 4016625.00 1477786.00 3299154.00 5659122.00 5473635.00 3032060.00 7640126.00 5990368.00 5498337.00 4108874.00 7555046.00 8471193.00 4970203.00 3304892.00 4138431.00 7938011.00 5623824.00 3052069.00 2238037.00 3076415.00 1116199.00 883810.00 908791.00 7518653.00 3103647.00 4068640.00 6945122.00 9734470.00 4511969.00 2652961.00 5698255.00 3913349.00 7489815.00 2032029.00 4652420.00 1684892.00 4104679.00 2486156.00 196650.00 4881998.00 3959173.00 3776419.00 357492.00 1272688.00 983253.00 1624825.00 4411195.00 12931819.00 2403974.00 934718.00 5190816.00 2247699.00 1297263.00 6578732.00 3221646.00 5327356.00 4-androsten-3beta,17beta-diol monosulfate (1) 367392.00 1432415.00 522352.00 766677.00 1452474.00 372992.00 1710323.00 1439647.00 2305426.00 838252.00 1840579.00 2083405.00 1074764.00 714296.00 3257584.00 1436940.00 2439461.00 952965.00 706464.00 1446985.00 528464.00 615294.00 99718.00 1478415.00 109201.00 373506.00 254682.00 1634484.00 555394.00 982183.00 1715096.00 3718436.00 770978.00 297862.00 1848239.00 659976.00 1625194.00 369404.00 2689127.00 169878.00 1001049.00 721745.00 78456.00 1724509.00 896736.00 1205714.00 445265.00 919674.00 427716.00 577613.00 1762933.00 4229172.00 1097170.00 301215.00 1344352.00 3763733.00 177854.00 1483903.00 866294.00 3631579.00 4-androsten-3beta,17beta-diol monosulfate (2) 90644.00 96444.00 295249.00 178174.00 166384.00 108785.00 241606.00 281461.00 321381.00 193502.00 208450.00 457073.00 166724.00 93114.00 481466.00 241972.00 131226.00 218668.00 255233.00 204582.00 185515.00 196315.00 37504.00 184379.00 22528.00 42186.00 37271.00 172241.00 127722.00 180056.00 235597.00 436739.00 76606.00 82627.00 88555.00 272344.00 445369.00 451571.00 260857.00 53942.00 477991.00 159845.00 397103.00 121186.00 295472.00 35151.00 112792.00 104639.00 104808.00 144297.00 898971.00 571510.00 172443.00 352517.00 327865.00 70852.00 80216.00 127207.00 355257.00 4-ethylphenylsulfate 78019.00 44393.00 52404.00 851968.00 497424.00 127989.00 198951.00 49334.00 26658.00 105721.00 82630.00 228127.00 35311.00 91491.00 46390.00 152354.00 49872.00 88304.00 278943.00 45470.00 80662.00 67556.00 105049.00 66832.00 220014.00 129944.00 523977.00 77729.00 20407.00 20375.00 1929515.00 75389.00 144349.00 648108.00 134980.00 74351.00 147336.00 1468131.00 268429.00 689732.00 1048672.00 99445.00 349676.00 44886.00 453392.00 638201.00 705921.00 815987.00 345718.00 48620.00 1017181.00 228896.00 46440.00 554019.00 4-hydroxychlorothalonil 2504894.00 3253918.00 7576536.00 1788518.00 1522387.00 6691795.00 5799894.00 3813659.00 3349196.00 2396216.00 5217561.00 3591347.00 4540959.00 1760717.00 1564374.00 4938374.00 9832005.00 1850978.00 3710641.00 3018681.00 1090977.00 681030.00 532343.00 1270354.00 1061290.00 1540564.00 682067.00 1405711.00 2846486.00 532570.00 3414772.00 1084880.00 408779.00 664450.00 3653759.00 313187.00 2579232.00 1677988.00 508892.00 3315100.00 1169847.00 3468208.00 4217702.00 205269.00 2586108.00 2165996.00 6177240.00 1144532.00 2333373.00 1688239.00 1228252.00 784238.00 3091945.00 706772.00 703565.00 2134987.00 1532194.00 954183.00 823355.00 1985868.00 4-hydroxyhippurate 2240219.00 133345.00 152746.00 394953.00 397342.00 75800.00 200404.00 194694.00 1042345.00 96055.00 137823.00 281670.00 163678.00 576752.00 73438.00 73543.00 306320.00 199684.00 150353.00 40133.00 657834.00 2438379.00 37367.00 370489.00 1446807.00 517769.00 36635.00 718718.00 36708.00 33708.00 215207.00 1116153.00 1378086.00 60634.00 517783.00 42592.00 1300879.00 778042.00 220730.00 301742.00 421321.00 89697.00 202455.00 254852.00 242745.00 282075.00 598457.00 920840.00 127407.00 208717.00 274052.00 63257.00 496947.00 377717.00 541341.00 108432.00 75517.00 404972.00 4-hydroxyphenylacetate 70171.00 41594.00 131893.00 83159.00 92349.00 185288.00 342164.00 28261.00 118484.00 105820.00 1411742.00 264573.00 179130.00 66436.00 167230.00 184776.00 97121.00 436587.00 4-hydroxyphenylpyruvate 44670.00 72467.00 67227.00 40840.00 30227.00 103658.00 80628.00 74142.00 83096.00 82833.00 115116.00 109016.00 97947.00 39202.00 97175.00 75880.00 104829.00 80834.00 65782.00 51722.00 36101.00 105572.00 55300.00 53287.00 107684.00 35171.00 59287.00 30431.00 56641.00 38120.00 67817.00 45639.00 30285.00 77318.00 85037.00 101982.00 42423.00 60973.00 81893.00 127260.00 93377.00 63375.00 91485.00 65654.00 49375.00 44710.00 33566.00 163621.00 39924.00 62524.00 52374.00 83851.00 70782.00 46802.00 80648.00 101526.00 77674.00 61486.00 57806.00 4-methyl-2-oxopentanoate 31847114.00 29485808.00 24757556.00 17859702.00 22340460.00 31236978.00 26682900.00 48313232.00 29505384.00 31881240.00 61248484.00 38929612.00 46488216.00 49876928.00 20551176.00 36132592.00 51287052.00 24233000.00 30872814.00 33390438.00 20621750.00 44837544.00 26079526.00 25941776.00 22667288.00 19174804.00 26220390.00 77354256.00 24133726.00 29055324.00 21437720.00 40313052.00 14177921.00 9525184.00 36508504.00 22149212.00 44255600.00 20580360.00 25096428.00 28391888.00 23516884.00 17634024.00 20232156.00 23810152.00 18814340.00 11754045.00 12232656.00 11369370.00 40608908.00 10181585.00 13093373.00 13998481.00 25527500.00 10225414.00 17470572.00 18540124.00 28332096.00 18409118.00 23172072.00 21420740.00 4-methylcatechol sulfate 1830682.00 78633.00 108351.00 553557.00 4538391.00 674137.00 43981.00 287310.00 343007.00 261007.00 53601.00 119647.00 123140.00 27635.00 25300.00 414542.00 52078.00 47611.00 2367068.00 1456403.00 661870.00 1902109.00 344880.00 493560.00 25798.00 99393.00 50599.00 327696.00 7581537.00 3865533.00 5229519.00 4674875.00 7572016.00 513974.00 95587.00 7272962.00 15449933.00 2054338.00 36684.00 750948.00 318843.00 6446612.00 8770885.00 5398139.00 1036146.00 75656.00 1911615.00 4-vinylphenol sulfate 953387.00 1168152.00 187878.00 1815927.00 1688012.00 168104.00 559731.00 373539.00 146741.00 401386.00 828018.00 4278010.00 174117.00 107449.00 1496220.00 108728.00 1997366.00 487071.00 2869520.00 4153228.00 56086.00 4563477.00 132079.00 342518.00 95943.00 71670.00 467620.00 953284.00 1308141.00 3217692.00 313862.00 932622.00 329698.00 275603.00 1659278.00 215643.00 600755.00 2271694.00 1341417.00 6908630.00 694715.00 15739335.00 2145294.00 626759.00 628101.00 5783931.00 258344.00 2519085.00 286484.00 2056374.00 1216615.00 3684350.00 4552336.00 5860457.00 2419265.00 7354905.00 3290610.00 228827.00 1129590.00 5,6-dihydrothymine 36726.00 47638.00 40463.00 44615.00 26837.00 55868.00 61034.00 73684.00 55008.00 71884.00 45456.00 37856.00 50655.00 48556.00 40913.00 33959.00 49723.00 39995.00 50840.00 57429.00 41700.00 47615.00 45772.00 50396.00 34222.00 53343.00 38973.00 34773.00 38867.00 24950.00 37671.00 33583.00 42699.00 42386.00 41707.00 59150.00 37537.00 38316.00 42248.00 34635.00 20234.00 44140.00 27080.00 19426.00 21216.00 26693.00 27208.00 21323.00 25803.00 31152.00 31181.00 26948.00 26147.00 28920.00 30256.00 5-bromotryptophan 344521.00 519230.00 488122.00 259951.00 202936.00 637933.00 349761.00 342538.00 546189.00 454122.00 542995.00 512287.00 421825.00 351200.00 556257.00 604181.00 723441.00 469679.00 594485.00 321325.00 287791.00 516093.00 604730.00 753575.00 474407.00 251358.00 366009.00 474183.00 358313.00 490108.00 429548.00 556688.00 365079.00 262426.00 317829.00 563245.00 660285.00 359498.00 731808.00 333434.00 250992.00 280777.00 183435.00 483645.00 427053.00 277538.00 306947.00 354436.00 161263.00 286441.00 364256.00 484178.00 216501.00 272435.00 416140.00 258792.00 374994.00 327579.00 248815.00 292005.00 5-dodecenoate (12:1n7) 5758802.00 8861419.00 10515876.00 2543470.00 4095354.00 16062915.00 12675410.00 24666766.00 5961180.00 6449118.00 11466193.00 3124752.00 5840333.00 13855527.00 13082873.00 7209370.00 2806371.00 4271377.00 9099415.00 7861024.00 7360673.00 5791648.00 5740364.00 13976590.00 4603769.00 9179286.00 3502144.00 6090632.00 2335714.00 3587051.00 6438675.00 5056633.00 6129357.00 3115212.00 4187846.00 5937350.00 4711705.00 6113472.00 4472606.00 6266912.00 5997009.00 1065319.00 1753510.00 3435844.00 1583653.00 651519.00 2383817.00 3338480.00 2018932.00 2792264.00 982563.00 1117567.00 1138768.00 1018873.00 3728923.00 5290823.00 4965055.00 6882197.00 2448851.00 2424501.00 5-hydroxyhexanoate 75436.00 45615.00 16515.00 45897.00 85308.00 77096.00 48492.00 175826.00 44727.00 58057.00 35369.00 43735.00 73029.00 45286.00 34398.00 34062.00 62189.00 138706.00 44589.00 71019.00 74810.00 255794.00 56137.00 66814.00 28798.00 71669.00 53192.00 30318.00 49378.00 39091.00 38894.00 26574.00 63904.00 39620.00 29166.00 30372.00 78771.00 52886.00 28925.00 58519.00 67049.00 25156.00 23502.00 40167.00 28815.00 47448.00 5-methyluridine (ribothymidine) 227029.00 232775.00 175917.00 236014.00 154436.00 246838.00 207862.00 265910.00 193850.00 238427.00 266380.00 228012.00 218251.00 275910.00 193304.00 195930.00 255732.00 156275.00 192765.00 269707.00 210104.00 334729.00 249921.00 201678.00 264949.00 218728.00 153805.00 323539.00 183768.00 266293.00 158340.00 169495.00 184183.00 179783.00 159325.00 185723.00 202738.00 178645.00 255598.00 232738.00 201955.00 210906.00 190003.00 180881.00 164545.00 131593.00 168461.00 148532.00 178351.00 117446.00 134127.00 187739.00 100048.00 140309.00 190995.00 109354.00 208833.00 154826.00 226019.00 165983.00 5-oxoproline 13599079.00 25046558.00 15184387.00 17534174.00 11436068.00 23896294.00 21530832.00 26861948.00 19839588.00 22662316.00 29158664.00 18426184.00 21613168.00 32744746.00 15033829.00 20639364.00 18706838.00 16493339.00 23691528.00 23396160.00 28187832.00 20881820.00 21969290.00 19688752.00 20147632.00 23038452.00 30201648.00 25097268.00 17289284.00 19110548.00 14574922.00 31343846.00 12477795.00 12906784.00 15693179.00 25286240.00 17866248.00 19819002.00 25772852.00 24737214.00 13310283.00 17647882.00 14534318.00 13171745.00 13187909.00 13760023.00 16549922.00 14645210.00 16432932.00 9598173.00 15847291.00 14693662.00 15993001.00 13386889.00 16212820.00 13861228.00 31102046.00 13451035.00 13137009.00 22216768.00 5alpha-androstan-3alpha,17beta-diol disulfate 31268.00 96362.00 34025.00 155997.00 85312.00 128382.00 110037.00 69669.00 1111988.00 118042.00 114140.00 37485.00 138797.00 1550334.00 281934.00 101399.00 53083.00 428228.00 428235.00 88824.00 434229.00 246469.00 132306.00 299066.00 1015914.00 782258.00 19377.00 237885.00 21958.00 488349.00 53769.00 113732.00 76750.00 33249.00 62434.00 31086.00 199008.00 28382.00 26849.00 427861.00 958133.00 59040.00 27463.00 54425.00 24020.00 39480.00 483824.00 69769.00 338663.00 5alpha-androstan-3alpha,17beta-diol monosulfate (1) 66471.00 133978.00 54171.00 186013.00 20434.00 450056.00 158177.00 584995.00 184828.00 236919.00 407670.00 120497.00 44336.00 272385.00 700542.00 414924.00 306197.00 232815.00 336598.00 41318.00 37584.00 379075.00 281638.00 50918.00 20853.00 497384.00 301391.00 238239.00 29827.00 433915.00 262946.00 91432.00 143821.00 145452.00 78768.00 42551.00 255938.00 151064.00 106357.00 230382.00 39738.00 38700.00 58625.00 87534.00 202813.00 56729.00 414844.00 356332.00 141269.00 133358.00 294773.00 403868.00 171167.00 35947.00 536235.00 5alpha-androstan-3alpha,17beta-diol monosulfate (2) 266961.00 204961.00 3533011.00 388108.00 185545.00 4935594.00 574887.00 579154.00 1051924.00 628707.00 408915.00 1435143.00 3456154.00 863055.00 1228702.00 2995124.00 484262.00 165936.00 902003.00 1046095.00 1073897.00 142571.00 264560.00 207850.00 2478482.00 5alpha-androstan-3beta,17alpha-diol disulfate 251572.00 45457.00 176871.00 99198.00 165646.00 83514.00 98730.00 247044.00 133920.00 177603.00 252432.00 237452.00 41890.00 71101.00 591659.00 361230.00 179926.00 194457.00 339090.00 41026.00 27605.00 63169.00 62225.00 151185.00 227078.00 549467.00 233288.00 86983.00 244084.00 103553.00 62079.00 49441.00 105407.00 98654.00 24161.00 112435.00 30808.00 89616.00 66022.00 67585.00 91083.00 28753.00 41155.00 15407.00 99136.00 278555.00 20517.00 35391.00 165307.00 21245.00 83866.00 48610.00 111697.00 5alpha-androstan-3beta,17beta-diol disulfate 1013027.00 456433.00 1837060.00 711843.00 3510860.00 390990.00 2075591.00 3328713.00 1834328.00 2963149.00 5614506.00 6358282.00 1458537.00 555004.00 1671516.00 13284666.00 3013293.00 3578744.00 1989757.00 5990044.00 1038520.00 564635.00 3109636.00 975955.00 2482123.00 291100.00 99564.00 4432517.00 3253747.00 3587086.00 4899780.00 3903946.00 760773.00 1108290.00 831277.00 4236424.00 1138827.00 2685927.00 982535.00 1710300.00 2411336.00 164124.00 741888.00 1098135.00 667170.00 254411.00 235770.00 1050051.00 406363.00 2337496.00 16138342.00 2545223.00 1766918.00 1242871.00 797674.00 421040.00 1798994.00 949128.00 3953586.00 5alpha-androstan-3beta,17beta-diol monosulfate (2) 32294.00 54141.00 24059.00 166485.00 110701.00 88279.00 240721.00 111685.00 100647.00 234471.00 61259.00 77644.00 288702.00 229713.00 123084.00 82940.00 147096.00 19712.00 93753.00 71863.00 16635.00 112416.00 118008.00 155976.00 36592.00 149540.00 57392.00 22167.00 47202.00 44237.00 59724.00 14492.00 133700.00 70270.00 59153.00 47377.00 28187.00 21505.00 89731.00 17817.00 132101.00 316435.00 70295.00 55441.00 84359.00 127742.00 38285.00 24873.00 252273.00 5alpha-pregnan-3(alpha or beta),20beta-diol disulfate 93029.00 28427.00 32384.00 101859.00 171184.00 17047.00 19954.00 19729.00 116727.00 206764.00 54929.00 12528.00 112467.00 286111.00 1253947.00 546013.00 53654.00 149667.00 43128.00 15149.00 191861.00 2297801.00 79082.00 65880.00 27684.00 20101.00 22625.00 43459.00 86978.00 245938.00 318140.00 466857.00 142579.00 43580.00 534221.00 76441.00 33968.00 51597.00 54626.00 5alpha-pregnan-3beta,20alpha-diol disulfate 320392.00 242345.00 589693.00 866191.00 610121.00 235851.00 289450.00 703797.00 1106449.00 588314.00 303332.00 366923.00 398449.00 358150.00 674971.00 1364809.00 405955.00 247695.00 217688.00 603985.00 2091443.00 6851181.00 199892.00 1733412.00 182105.00 34430.00 136033.00 298450.00 410463.00 640401.00 342559.00 1134456.00 61995.00 9209491.00 219904.00 805523.00 798384.00 245995.00 203999.00 104910.00 485816.00 311258.00 141302.00 481024.00 612133.00 135432.00 537332.00 2737558.00 138316.00 4243500.00 418166.00 2498913.00 290921.00 4717761.00 643353.00 305931.00 428235.00 387357.00 253073.00 325344.00 5alpha-pregnan-3beta,20alpha-diol monosulfate (2) 111863.00 144923.00 67860.00 129078.00 101168.00 57379.00 67788.00 360428.00 135908.00 85677.00 87944.00 85008.00 104150.00 471306.00 87926.00 20341.00 30874.00 54905.00 798558.00 3074271.00 1106477.00 101231.00 99343.00 430033.00 2709802.00 51810.00 141766.00 345405.00 38810.00 122789.00 94755.00 107335.00 157725.00 294434.00 95114.00 261730.00 2102532.00 61364.00 1297078.00 237778.00 77699.00 1887760.00 197933.00 318814.00 170795.00 139495.00 205668.00 5alpha-pregnan-3beta,20beta-diol monosulfate (1) 37397.00 57088.00 120118.00 42674.00 36051.00 44305.00 72140.00 97241.00 251148.00 55327.00 38826.00 44398.00 36413.00 48790.00 120356.00 354108.00 55753.00 125960.00 334123.00 3343505.00 1345174.00 48627.00 138697.00 59029.00 46170.00 401575.00 2657512.00 57041.00 131669.00 202791.00 55982.00 85225.00 25150.00 83217.00 127108.00 189729.00 61903.00 488797.00 1012257.00 24595.00 937083.00 91033.00 98404.00 54226.00 599572.00 151461.00 238128.00 44169.00 75632.00 139667.00 6-hydroxyindole sulfate 201119.00 311574.00 181695.00 208092.00 711578.00 172759.00 95109.00 250078.00 32388.00 178828.00 105534.00 326975.00 127246.00 291656.00 292411.00 93842.00 36283.00 56379.00 293899.00 210474.00 20752.00 171446.00 229371.00 171881.00 252241.00 142207.00 86406.00 138426.00 441232.00 557809.00 264187.00 131627.00 429658.00 198208.00 131249.00 97044.00 128030.00 100849.00 142809.00 86312.00 736281.00 910437.00 398438.00 519156.00 120179.00 1269217.00 1568010.00 1635294.00 878852.00 577085.00 388238.00 126475.00 622471.00 674444.00 442537.00 1303886.00 352633.00 771865.00 233212.00 6-oxopiperidine-2-carboxylic acid 110154.00 103019.00 117997.00 68734.00 113489.00 107683.00 138834.00 206274.00 138944.00 134861.00 236000.00 96156.00 128282.00 194199.00 87820.00 138682.00 97817.00 77265.00 89938.00 133273.00 51808.00 189525.00 96379.00 83055.00 78167.00 114323.00 136595.00 226701.00 109088.00 114784.00 87457.00 92055.00 128948.00 65804.00 110779.00 78796.00 156798.00 79030.00 120729.00 135473.00 89950.00 147425.00 112777.00 89162.00 101569.00 96403.00 74283.00 63026.00 140194.00 108189.00 62995.00 71658.00 73675.00 77378.00 62312.00 122703.00 165588.00 95349.00 88979.00 105824.00 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) 2005605.00 3636528.00 2859287.00 2584211.00 1505085.00 1706540.00 3971659.00 3559323.00 4116034.00 2708396.00 2583621.00 2661690.00 3520768.00 1929689.00 1717951.00 3080132.00 3003024.00 2852333.00 3479619.00 2683413.00 2396536.00 1721802.00 2985798.00 3505300.00 2177655.00 2606743.00 949065.00 3110613.00 2155997.00 1595960.00 3594276.00 2649793.00 1579946.00 2361320.00 1889116.00 2367373.00 3627270.00 1640304.00 2166196.00 4207703.00 6714835.00 4745824.00 412376.00 1399990.00 1463558.00 2468093.00 3227857.00 9253276.00 4366002.00 1926239.00 2251437.00 3498072.00 1735728.00 6155865.00 2259102.00 6892875.00 2175133.00 1510648.00 6928431.00 2121148.00 7-methylurate 118232.00 229682.00 327104.00 721389.00 476237.00 510077.00 168217.00 160291.00 241655.00 286989.00 234394.00 113320.00 418274.00 74583.00 98807.00 152027.00 249492.00 172294.00 114763.00 315899.00 101762.00 515960.00 54015.00 208963.00 17605.00 243640.00 70891.00 221505.00 684495.00 18364.00 203960.00 264314.00 509549.00 1073802.00 238756.00 547946.00 279901.00 19286.00 756769.00 2204399.00 820064.00 111382.00 755970.00 667677.00 65841.00 202247.00 504829.00 884297.00 127018.00 1131175.00 931442.00 46272.00 500709.00 9,10-DiHOME 294361.00 142539.00 137091.00 4807893.00 117481.00 188820.00 127292.00 234278.00 91134.00 91859.00 97442.00 101637.00 126426.00 132139.00 86160.00 134031.00 93266.00 65667.00 115849.00 165573.00 1169603.00 4146020.00 93312.00 163669.00 105085.00 5071950.00 91058.00 220091.00 1844080.00 188573.00 66527.00 169248.00 1267699.00 1675296.00 161712.00 131762.00 138695.00 2171118.00 148712.00 226389.00 100327.00 128547.00 106089.00 368035.00 112641.00 129939.00 127070.00 149623.00 91474.00 130916.00 131063.00 114042.00 215437.00 129846.00 169653.00 134071.00 190096.00 122244.00 92719.00 114588.00 9-hydroxystearate 542143.00 2578188.00 1447935.00 202010.00 1713014.00 1566874.00 2733064.00 838418.00 1407021.00 1007009.00 681349.00 927463.00 1621553.00 824605.00 518900.00 593697.00 741723.00 1205244.00 627520.00 1675038.00 1159783.00 841360.00 1844184.00 738678.00 1362873.00 801506.00 1508384.00 852692.00 867047.00 1077731.00 1078218.00 1260898.00 787240.00 819312.00 761115.00 986843.00 1493614.00 542572.00 1775125.00 1200971.00 468405.00 824298.00 1625488.00 407057.00 490825.00 1172795.00 1005031.00 641382.00 414653.00 170949.00 471113.00 583085.00 280719.00 808242.00 952155.00 356309.00 918961.00 908484.00 acesulfame 5392088.00 766209.00 131831.00 905672.00 1516459.00 1095322.00 150182.00 2332557.00 48427.00 451398.00 1211583.00 35383.00 1141883.00 18837.00 157161.00 1551576.00 185816.00 35419.00 5024305.00 507069.00 10238752.00 2509711.00 1670553.00 3036312.00 12394319.00 369886.00 acisoga 109272.00 62258.00 63407.00 37718.00 94901.00 53228.00 62322.00 34663.00 85573.00 50044.00 89337.00 80583.00 58346.00 68171.00 17038.00 59568.00 56235.00 67701.00 75522.00 69699.00 103158.00 126871.00 105740.00 18088.00 51401.00 39456.00 47988.00 55037.00 41436.00 102893.00 68485.00 45256.00 170643.00 90037.00 52819.00 34448.00 60994.00 33413.00 78850.00 34460.00 19063.00 22283.00 22484.00 25664.00 44114.00 53416.00 37418.00 33139.00 24860.00 43821.00 33031.00 39154.00 16407.00 67849.00 32673.00 44655.00 28468.00 aconitate [cis or trans] 5543649.00 4425934.00 6444732.00 6040985.00 5406548.00 4285042.00 4796999.00 7868401.00 4010071.00 4122928.00 5295392.00 2489502.00 3829065.00 5093888.00 2139774.00 3435948.00 4372757.00 3735155.00 4195596.00 5659071.00 4910010.00 4644115.00 4887849.00 2407584.00 2398106.00 5573798.00 2470432.00 5689322.00 2464123.00 3387104.00 3934816.00 4157370.00 3755917.00 3141060.00 3041920.00 3657749.00 2826596.00 3155771.00 3326606.00 2610705.00 4234192.00 3683663.00 2703626.00 3317960.00 2023227.00 2968795.00 2012974.00 3865340.00 2712754.00 2809533.00 2444083.00 2937466.00 2912717.00 2935527.00 3825006.00 2973867.00 2868533.00 4596853.00 2315827.00 2463204.00 adrenate (22:4n6) 42657636.00 57937752.00 64997268.00 24157916.00 29704106.00 52968576.00 126941304.00 119590320.00 45044496.00 120818848.00 86058968.00 34801472.00 29072944.00 69253408.00 27099308.00 100019504.00 36690068.00 16079504.00 106410808.00 39091496.00 32782818.00 36056020.00 31622926.00 83474672.00 26366714.00 43415048.00 45649504.00 82193376.00 22198830.00 20877196.00 54675124.00 31455896.00 25218348.00 15232710.00 25811828.00 21205046.00 28061644.00 24306080.00 30976300.00 38066548.00 37930636.00 9734544.00 14526200.00 26245784.00 14479731.00 14003262.00 21334306.00 12374035.00 24451020.00 14069264.00 13905292.00 14167998.00 17232698.00 17351124.00 31485024.00 38363096.00 25925618.00 18113316.00 16552866.00 13368277.00 alpha-hydroxycaproate 67780.00 20719.00 125839.00 46915.00 58230.00 48826.00 57359.00 59480.00 60566.00 88604.00 53341.00 65696.00 93255.00 27116.00 50231.00 56010.00 39781.00 44122.00 42527.00 74439.00 67858.00 43512.00 74013.00 94657.00 29384.00 69235.00 63598.00 70299.00 alpha-hydroxyisocaproate 572317.00 268544.00 254990.00 258193.00 205455.00 210033.00 369640.00 602576.00 292327.00 295715.00 650431.00 453859.00 493044.00 513264.00 195705.00 537632.00 838850.00 314253.00 349865.00 511947.00 194356.00 709579.00 242319.00 213744.00 277646.00 350625.00 201019.00 868344.00 355865.00 312586.00 211921.00 526916.00 179083.00 194772.00 566901.00 225906.00 523290.00 281646.00 190431.00 207389.00 420138.00 176563.00 131679.00 100287.00 217549.00 162276.00 233792.00 229148.00 347313.00 91604.00 199439.00 180497.00 200390.00 142698.00 154886.00 298246.00 201261.00 225623.00 266875.00 315891.00 alpha-hydroxyisovalerate 5405465.00 1571187.00 2018882.00 2061620.00 1157777.00 2509482.00 2413467.00 4333424.00 1924228.00 2275419.00 3043138.00 3586392.00 3549143.00 4924986.00 1598239.00 3390503.00 3421664.00 2460829.00 2651993.00 10329588.00 2097741.00 2475844.00 1009969.00 1085531.00 2226020.00 3513794.00 2966125.00 5062759.00 1316380.00 1725608.00 2909131.00 3458708.00 1533307.00 1361986.00 3459967.00 785299.00 3362773.00 3772086.00 1817591.00 1364790.00 8405573.00 2622430.00 1095807.00 1163513.00 1773983.00 1277586.00 1057956.00 3233317.00 4433454.00 788369.00 1817056.00 8614427.00 1226976.00 3302592.00 1640159.00 2504345.00 1304536.00 2021154.00 1692264.00 1541668.00 alpha-ketobutyrate 416491.00 305951.00 364410.00 136002.00 222711.00 367273.00 466088.00 1021661.00 424745.00 245308.00 694666.00 331985.00 398211.00 648122.00 230541.00 209119.00 452631.00 192398.00 386737.00 221645.00 351887.00 515587.00 196306.00 270430.00 218021.00 257761.00 480151.00 199630.00 231093.00 252339.00 240760.00 157108.00 65434.00 438313.00 100594.00 248404.00 184810.00 333186.00 314861.00 279139.00 130656.00 262462.00 119153.00 44263.00 61579.00 296546.00 63995.00 185469.00 72066.00 150397.00 149543.00 182191.00 118513.00 andro steroid monosulfate (1) 44658.00 34895.00 219238.00 333465.00 78881.00 81060.00 76516.00 42647.00 109275.00 62168.00 126699.00 153562.00 130952.00 132973.00 494148.00 58731.00 120169.00 46009.00 78736.00 52550.00 307739.00 91943.00 59701.00 39926.00 24760.00 114904.00 36917.00 101238.00 395316.00 132534.00 89337.00 24079.00 42732.00 68689.00 221796.00 45826.00 161262.00 22886.00 68506.00 33987.00 163387.00 40675.00 100056.00 24035.00 45071.00 89811.00 160815.00 135681.00 122109.00 45756.00 61804.00 81079.00 155480.00 119354.00 androsterone sulfate 3458462.00 4470919.00 2822880.00 738085.00 7391615.00 3330971.00 8292522.00 5005536.00 18009966.00 7073809.00 10167892.00 11360598.00 4833190.00 3484468.00 12721039.00 19475382.00 15038133.00 12856005.00 10579996.00 13812116.00 981442.00 3311238.00 2317114.00 12737375.00 12022024.00 3074964.00 1419473.00 18597288.00 9196273.00 13193472.00 977878.00 15327363.00 8962167.00 5724199.00 5646036.00 9398064.00 2750331.00 3703176.00 5360720.00 1398378.00 5173986.00 3374636.00 277548.00 14466830.00 3201385.00 1315403.00 1879163.00 2168269.00 2747568.00 4295010.00 14298002.00 10770854.00 4976811.00 4426955.00 11160972.00 8646834.00 384668.00 7448477.00 1067955.00 13804279.00 arachidate (20:0) 17829388.00 11618051.00 8564482.00 16495826.00 11767825.00 8576071.00 13369590.00 17868208.00 10837029.00 19094564.00 18223556.00 12158929.00 9143677.00 13524409.00 7983027.00 11810793.00 13783245.00 8740778.00 10155947.00 17964434.00 10722730.00 34400224.00 10217017.00 16049904.00 13908159.00 39295980.00 16708097.00 23943882.00 11566363.00 17799400.00 8330645.00 14937419.00 12840225.00 10317931.00 14960593.00 11046162.00 10737181.00 11569536.00 22079036.00 14825221.00 13016740.00 12309668.00 15329231.00 13469887.00 8283184.00 6848348.00 8444359.00 7175644.00 7846842.00 8981477.00 8964248.00 6142520.00 7015569.00 6865182.00 14377664.00 11410329.00 11781496.00 11810235.00 7317449.00 9024802.00 arachidonate (20:4n6) 401411168.00 405580032.00 460443968.00 216888128.00 303996096.00 388057920.00 575015232.00 366960064.00 402367136.00 674125184.00 387740544.00 284866656.00 361989440.00 471015808.00 226184720.00 356568352.00 486794720.00 195274176.00 370936928.00 421031424.00 234077120.00 223695072.00 326796896.00 487350560.00 368922688.00 265635568.00 400363040.00 537315584.00 284643808.00 262092640.00 281829344.00 181912320.00 171283872.00 284813856.00 312860448.00 277355680.00 341954304.00 300504640.00 261306144.00 303641184.00 239983280.00 128135008.00 244826256.00 289379456.00 251248912.00 238067440.00 226845216.00 158734128.00 351539616.00 294680896.00 210882896.00 228990832.00 228164512.00 278762368.00 304808544.00 298925280.00 233201056.00 275830432.00 205815248.00 280096256.00 aspartate 1422166.00 1685305.00 1254918.00 2517890.00 1138046.00 1965551.00 1395583.00 3511034.00 1626729.00 1175340.00 1587811.00 2216528.00 1410117.00 3215007.00 1980904.00 2113258.00 1249531.00 1541812.00 2811793.00 1558906.00 2370835.00 855197.00 1419173.00 1567902.00 1231589.00 1343604.00 3387666.00 2214587.00 1189506.00 1493183.00 1608902.00 2646144.00 1725838.00 977710.00 1026894.00 2299479.00 1293897.00 1188455.00 1574533.00 1502755.00 1475979.00 2281773.00 1650284.00 1733105.00 1347891.00 1164700.00 2202617.00 1839740.00 1346906.00 2118164.00 1131737.00 1174726.00 999128.00 1432307.00 1801057.00 1438016.00 1608137.00 1206059.00 1270021.00 2831309.00 azelate (nonanedioate) 705452.00 276477.00 501430.00 303066.00 272776.00 423817.00 391758.00 1002693.00 327626.00 379895.00 1256123.00 247635.00 239082.00 1117307.00 279994.00 377894.00 554868.00 223604.00 256250.00 297043.00 783712.00 2042844.00 681205.00 439629.00 345138.00 826049.00 609200.00 1300591.00 211984.00 463786.00 324409.00 300746.00 286643.00 263247.00 988530.00 210262.00 337578.00 361125.00 612330.00 335938.00 250803.00 493378.00 284966.00 304995.00 185582.00 191511.00 258591.00 272851.00 345754.00 214677.00 275727.00 218169.00 240169.00 255551.00 304089.00 374213.00 293572.00 328889.00 247768.00 317862.00 benzoate 831201.00 1686684.00 865346.00 2246394.00 872904.00 2150306.00 1097580.00 1574908.00 1134000.00 1740250.00 651792.00 1159325.00 1093416.00 1245136.00 1340082.00 1307394.00 493511.00 1137211.00 645301.00 1740826.00 1124972.00 978582.00 1083974.00 2071241.00 1174563.00 2229582.00 1149765.00 1979210.00 1000400.00 1544118.00 1098377.00 1354209.00 684309.00 1318322.00 634811.00 1381806.00 1185110.00 1188199.00 649819.00 1202009.00 1187971.00 1332886.00 1292689.00 2229270.00 325537.00 1141614.00 1470747.00 511817.00 1248298.00 1181482.00 1057887.00 1167881.00 628041.00 1391287.00 1425734.00 1489451.00 1086063.00 1348030.00 1322791.00 1911234.00 beta-hydroxyisovalerate 436641.00 414114.00 462439.00 393334.00 816398.00 326894.00 546492.00 1027737.00 825668.00 708528.00 887048.00 494717.00 597775.00 851542.00 414729.00 518895.00 596577.00 495185.00 524243.00 577206.00 234972.00 948523.00 328359.00 415854.00 402848.00 1182507.00 316780.00 935912.00 345953.00 564643.00 392783.00 420675.00 294634.00 367077.00 390591.00 217813.00 355999.00 359302.00 450014.00 625338.00 423726.00 376234.00 242817.00 24561932.00 321192.00 124649.00 266374.00 223306.00 518596.00 125557.00 516014.00 898382.00 127673.00 291754.00 179915.00 282328.00 271564.00 2749152.00 442767.00 516382.00 bilirubin (E,E) 3686454.00 7271377.00 8930051.00 4544471.00 2670674.00 3332738.00 5513901.00 2469901.00 4418687.00 5127826.00 8223543.00 4040728.00 5533306.00 3871716.00 2191305.00 10198737.00 7123641.00 3588766.00 5108560.00 11494322.00 3256147.00 8784307.00 4005541.00 4379302.00 8149116.00 1339265.00 2705912.00 5463908.00 2213974.00 6091995.00 1267522.00 2164494.00 1799857.00 2059936.00 4714228.00 727426.00 5808567.00 1846582.00 8638714.00 11716594.00 2195173.00 5099893.00 2651945.00 1232358.00 2770484.00 1440821.00 932696.00 4313537.00 1066439.00 736299.00 732160.00 1072373.00 2088531.00 1487830.00 1820788.00 2043349.00 6883266.00 3022808.00 3356414.00 3797302.00 bilirubin (Z,Z) 3227773.00 3678616.00 6413186.00 3966342.00 1819429.00 1814817.00 3049808.00 372617.00 2937176.00 2746443.00 5244862.00 3935980.00 4455582.00 1362457.00 1460696.00 8195312.00 7251700.00 1978574.00 3434835.00 11753737.00 1615027.00 6517574.00 2390408.00 1943860.00 5890487.00 589527.00 1511419.00 4027735.00 2217437.00 5854029.00 254349.00 572925.00 1335673.00 1685899.00 4121201.00 37396.00 6037926.00 2042821.00 7542039.00 7360412.00 775097.00 5401014.00 1867957.00 1094037.00 3193695.00 2159639.00 1154007.00 4160330.00 488010.00 580958.00 741406.00 932096.00 3041771.00 1572090.00 1170899.00 937194.00 5267395.00 1658145.00 2126390.00 3064486.00 biliverdin 183151.00 581093.00 895981.00 402801.00 322715.00 90860.00 195895.00 1099155.00 120678.00 251456.00 384858.00 284539.00 319007.00 727231.00 93290.00 745520.00 381433.00 590069.00 781986.00 1315875.00 770141.00 534313.00 374040.00 241175.00 457043.00 69718.00 40551.00 738409.00 111669.00 601932.00 121657.00 1317730.00 82268.00 109100.00 235236.00 436261.00 369456.00 93544.00 1764364.00 1260411.00 46270.00 404843.00 139272.00 62987.00 146800.00 93552.00 51705.00 331453.00 79455.00 32511.00 33500.00 82450.00 123768.00 54728.00 49842.00 59290.00 340880.00 157025.00 146129.00 259054.00 butyrylglycine 33958.00 29752.00 42637.00 26371.00 65671.00 49542.00 48695.00 24276.00 17437.00 22188.00 19284.00 41588.00 34615.00 10362.00 33404.00 34425.00 37866.00 62551.00 44028.00 27999.00 16556.00 51415.00 29707.00 21361.00 20118.00 54757.00 37592.00 18255.00 35318.00 21272.00 45065.00 23753.00 113742.00 47962.00 60759.00 C-glycosyltryptophan 233466.00 241935.00 256521.00 177923.00 212479.00 245708.00 275770.00 287030.00 229640.00 198505.00 221258.00 181540.00 232244.00 217819.00 184697.00 163870.00 186124.00 185773.00 271474.00 252294.00 195793.00 220267.00 254959.00 220102.00 221552.00 217818.00 221031.00 246129.00 203195.00 217113.00 188961.00 149640.00 221148.00 155589.00 146004.00 228324.00 214096.00 136996.00 236708.00 280775.00 154174.00 125580.00 125995.00 135074.00 106359.00 92826.00 137443.00 157855.00 125184.00 144157.00 140854.00 166478.00 100676.00 160793.00 200815.00 110586.00 166197.00 194612.00 124790.00 187144.00 caprate (10:0) 6704478.00 7794408.00 6539907.00 6746229.00 5334826.00 12446331.00 10376274.00 23162850.00 6146026.00 8207701.00 11587942.00 5796198.00 7216969.00 9663810.00 16797048.00 7277060.00 5389482.00 6109564.00 7882182.00 9347836.00 7756780.00 7721460.00 10494695.00 15891522.00 9680297.00 10178490.00 4902400.00 12623949.00 3463434.00 9158757.00 5162835.00 10348582.00 7433222.00 5667320.00 9935471.00 8787875.00 7028882.00 9686093.00 6438557.00 8883997.00 12019518.00 7785496.00 3744524.00 12581646.00 6764614.00 2770209.00 9608462.00 8894014.00 4599830.00 4778820.00 7380821.00 4776071.00 8575041.00 3409296.00 8552935.00 9356401.00 6677400.00 14554788.00 5238721.00 9876640.00 caproate (6:0) 398289.00 398957.00 259119.00 671162.00 201197.00 1534385.00 408189.00 801541.00 355525.00 625595.00 429935.00 315457.00 587765.00 553133.00 834630.00 505053.00 340365.00 387969.00 236111.00 651209.00 514769.00 238912.00 399084.00 581838.00 711325.00 313376.00 693547.00 758342.00 584733.00 419867.00 520962.00 470328.00 339518.00 669716.00 546086.00 254535.00 353893.00 710282.00 279317.00 345002.00 452933.00 568296.00 259492.00 412301.00 540575.00 851211.00 515143.00 246229.00 918512.00 318478.00 357508.00 327816.00 230761.00 467281.00 430294.00 494913.00 caprylate (8:0) 1491401.00 1906100.00 994839.00 1595706.00 895593.00 2553473.00 1487320.00 3032459.00 1415988.00 2146657.00 2754870.00 1303691.00 1929297.00 2018770.00 7107742.00 1905264.00 1245981.00 1600664.00 1488336.00 2360213.00 1739031.00 1638861.00 2174321.00 2676780.00 1894615.00 3391042.00 1129933.00 2831420.00 795230.00 1715674.00 1363250.00 1678380.00 1173751.00 1325519.00 1027054.00 1480957.00 1254565.00 3700587.00 1570293.00 2167929.00 1244910.00 2487406.00 994170.00 2756260.00 1111838.00 664329.00 2689994.00 1523723.00 694150.00 939479.00 4584891.00 1016659.00 2217779.00 1016841.00 1589146.00 1279427.00 1078158.00 2799983.00 963637.00 2338310.00 catechol sulfate 974062.00 425041.00 200245.00 1276395.00 3602219.00 208034.00 106078.00 151802.00 41905.00 897531.00 265936.00 381248.00 84647.00 64436.00 530921.00 1584335.00 26417.00 670084.00 80971.00 997907.00 25342.00 20094.00 233591.00 83985.00 149550.00 19736.00 33383.00 213452.00 263614.00 1614137.00 2051425.00 544483.00 425326.00 181463.00 164069.00 19089.00 3187257.00 1749808.00 4845719.00 6672712.00 4631014.00 5821213.00 19933706.00 1926097.00 2916716.00 3974108.00 4482068.00 166625.00 5768889.00 3293857.00 9425614.00 2090121.00 5044794.00 2088339.00 546219.00 24116632.00 celecoxib 41875872.00 chenodeoxycholate 2977623.00 3146057.00 1486021.00 1214440.00 3747610.00 1683134.00 4492969.00 1464547.00 2764734.00 4387776.00 3065344.00 2562249.00 3771083.00 5001284.00 838169.00 3004542.00 2579914.00 2971125.00 2968014.00 2322888.00 757785.00 590254.00 284798.00 1285842.00 501710.00 1665873.00 414550.00 539897.00 642629.00 294485.00 1700993.00 1260744.00 1153196.00 420333.00 1443236.00 292665.00 2910816.00 724203.00 526836.00 2648167.00 3878006.00 9175662.00 1137416.00 3124412.00 4906200.00 3536407.00 11852496.00 8130564.00 17845018.00 1412087.00 1885542.00 1384540.00 1146524.00 9793758.00 1633040.00 4677518.00 6654702.00 558131.00 4764375.00 4451950.00 cinnamoylglycine 45254.00 19397.00 32571.00 37790.00 1768633.00 89914.00 61144.00 223945.00 62210.00 73139.00 117217.00 56074.00 157767.00 51106.00 27304.00 54279.00 123946.00 48067.00 59270.00 414509.00 304314.00 156521.00 64265.00 29583.00 55678.00 32633.00 63384.00 citrate 104544704.00 82367200.00 130973144.00 104748264.00 80331600.00 79184096.00 96503648.00 122171440.00 74158768.00 68748976.00 112267432.00 38121904.00 89271128.00 98922960.00 32537240.00 76054192.00 76766104.00 82547368.00 67426704.00 100163640.00 83498536.00 65364664.00 84881144.00 44806408.00 46672576.00 97141656.00 33642312.00 88588528.00 39246064.00 60302764.00 62446520.00 81405104.00 37664868.00 52653944.00 49685288.00 67553864.00 55025960.00 58654080.00 35347696.00 46491216.00 79330784.00 59386868.00 31283318.00 46574100.00 38220552.00 42471680.00 32981238.00 82359888.00 40259176.00 44772488.00 39496116.00 37372316.00 51186492.00 43286636.00 51383212.00 55870912.00 50494104.00 84225872.00 43751128.00 34049004.00 cortisol 1879411.00 968246.00 660641.00 540332.00 783885.00 2351201.00 2159340.00 2558071.00 329648.00 524257.00 1373414.00 1277068.00 926228.00 3397745.00 1710144.00 1209961.00 712601.00 1073230.00 1514356.00 1376174.00 441511.00 1244328.00 1080290.00 928814.00 389445.00 1271864.00 1521145.00 654260.00 1760145.00 1149173.00 967292.00 68865.00 420667.00 703954.00 1438887.00 749137.00 1201416.00 1715424.00 893589.00 119482.00 181638.00 813944.00 357122.00 476181.00 114227.00 150371.00 1128151.00 1161767.00 620511.00 924940.00 282755.00 587825.00 410786.00 239989.00 545689.00 727622.00 743184.00 cortisone 274595.00 175222.00 156024.00 319336.00 315145.00 396212.00 92474.00 177236.00 298872.00 360494.00 219934.00 302386.00 293746.00 297227.00 226514.00 229478.00 323734.00 338487.00 74833.00 137458.00 208849.00 366355.00 60765.00 142827.00 292307.00 220642.00 192609.00 248050.00 55283.00 204177.00 204612.00 263185.00 137689.00 271845.00 30237.00 169060.00 35593.00 32507.00 225617.00 134202.00 137344.00 25544.00 49954.00 238688.00 179213.00 157101.00 207650.00 68490.00 144534.00 108575.00 124470.00 123927.00 201895.00 192483.00 cysteine s-sulfate 171280.00 138163.00 86739.00 214208.00 118583.00 120029.00 126700.00 134155.00 90062.00 92769.00 106889.00 299789.00 170937.00 140818.00 133863.00 234368.00 90509.00 317113.00 158398.00 97042.00 114034.00 103942.00 84267.00 161367.00 153408.00 134726.00 158676.00 153707.00 165920.00 140971.00 217087.00 176891.00 178582.00 120737.00 85688.00 151913.00 81127.00 86070.00 90898.00 247633.00 192784.00 205107.00 174990.00 153315.00 141028.00 491459.00 144048.00 206416.00 108583.00 234367.00 214004.00 178420.00 157129.00 174339.00 168881.00 140185.00 301553.00 86372.00 106524.00 198213.00 cytidine 60974.00 52166.00 67281.00 40363.00 35719.00 89998.00 60287.00 100323.00 55838.00 53173.00 58455.00 55150.00 40411.00 105366.00 113998.00 29439.00 63949.00 50045.00 101242.00 65661.00 63688.00 60868.00 110861.00 70932.00 34565.00 144984.00 100014.00 74253.00 62939.00 97669.00 89280.00 99388.00 80941.00 82285.00 46380.00 159514.00 59366.00 57905.00 114137.00 64757.00 93096.00 64526.00 46702.00 45663.00 25241.00 27890.00 59184.00 68035.00 37817.00 44017.00 47025.00 158692.00 23065.00 41611.00 53959.00 32954.00 52143.00 46568.00 27198.00 100093.00 dehydroisoandrosterone sulfate (DHEA-S) 7331166.00 17041118.00 10396052.00 14280417.00 19980892.00 11640310.00 15513404.00 16232034.00 29387450.00 13105927.00 29194196.00 23383960.00 16100987.00 13716593.00 43748656.00 17765856.00 30815944.00 16273953.00 12406776.00 22143476.00 5813163.00 12902549.00 1503367.00 25027800.00 2638072.00 5577184.00 4230978.00 26241316.00 7776382.00 19851210.00 11980266.00 50993552.00 13865806.00 9672220.00 27061146.00 15814014.00 14167641.00 8631866.00 17198406.00 2547005.00 12263187.00 7243410.00 958694.00 36980216.00 19905730.00 10601077.00 4880221.00 11286202.00 2747389.00 14307932.00 23340010.00 36223996.00 10330960.00 3706630.00 22851030.00 29103774.00 1795617.00 24098840.00 6888065.00 32683594.00 deoxycholate 2505525.00 2208847.00 1300572.00 923040.00 6890569.00 3058781.00 2849502.00 962316.00 1608407.00 3411639.00 1458169.00 1377707.00 3398993.00 8882315.00 6515013.00 3267610.00 1406061.00 2172811.00 3546052.00 7313971.00 499362.00 344849.00 138452.00 1060226.00 359492.00 564926.00 401980.00 158998.00 349254.00 106106.00 1232334.00 621497.00 259656.00 259445.00 896065.00 67509.00 1835635.00 497347.00 435210.00 2126360.00 7465356.00 2085259.00 2977809.00 8269692.00 2751949.00 4324078.00 463644.00 22764476.00 731621.00 840398.00 2682080.00 301039.00 1810476.00 797421.00 1356754.00 7459254.00 6168077.00 441878.00 2097669.00 3116462.00 dihomo-linoleate (20:2n6) 73136920.00 61776100.00 57535796.00 29189256.00 52383252.00 71394040.00 129342864.00 177448944.00 52720024.00 121503208.00 91569680.00 46187792.00 38438340.00 69773096.00 45163680.00 107650808.00 44152592.00 27476938.00 64380960.00 75940400.00 61756452.00 66643880.00 36684640.00 84420568.00 58923216.00 68619152.00 89620064.00 123527080.00 27073898.00 37150656.00 51068572.00 45108808.00 50613848.00 25221422.00 41418280.00 28062520.00 45664832.00 41485988.00 51698156.00 74772840.00 49300200.00 13214551.00 36638072.00 32579928.00 19018408.00 12556339.00 19515846.00 18739508.00 14307629.00 22498020.00 10758271.00 15116575.00 9540815.00 9334966.00 50920104.00 46421252.00 35096164.00 32785014.00 24386486.00 17039868.00 dihomo-linolenate (20:3n3 or n6) 81021952.00 100630376.00 82716024.00 44432912.00 42426576.00 71622360.00 150789600.00 107327176.00 92583872.00 122464472.00 87375632.00 48859764.00 81845008.00 79670712.00 81643296.00 77557920.00 74686760.00 35844636.00 86388048.00 96570448.00 47037272.00 49344288.00 73855840.00 123182952.00 66882408.00 55650788.00 112796232.00 126851320.00 80892976.00 58636232.00 89837824.00 42694360.00 52294072.00 54841876.00 58010964.00 59509208.00 106635360.00 82170528.00 67777072.00 52335256.00 83063312.00 35657656.00 67316848.00 61221100.00 54180340.00 52103552.00 64579600.00 62828372.00 66695924.00 63427972.00 39068584.00 61916844.00 58420800.00 55441944.00 70687352.00 94370632.00 60481128.00 55496000.00 56948352.00 53746176.00 dihydroferulic acid 100439.00 26641.00 743309.00 36047.00 40640.00 82365.00 44773.00 222480.00 22731.00 75544.00 docosadienoate (22:2n6) 2147550.00 1336164.00 1428170.00 1046858.00 1318556.00 1598338.00 2699733.00 4111782.00 1586741.00 3489930.00 1955312.00 1552502.00 1026718.00 1879374.00 1517135.00 2861474.00 1420499.00 899966.00 1951795.00 1998988.00 2060100.00 2287654.00 1275332.00 2303096.00 1588749.00 2785503.00 2868206.00 4798633.00 923643.00 1198797.00 1742127.00 1553707.00 1838997.00 848561.00 1414481.00 945425.00 1128082.00 1401251.00 1768411.00 2222509.00 1674218.00 587255.00 988946.00 1082096.00 575630.00 390373.00 523306.00 714976.00 552274.00 751952.00 501934.00 459090.00 566781.00 499593.00 1423922.00 1275590.00 1132943.00 950645.00 815456.00 693789.00 docosahexaenoate (DHA; 22:6n3) 160302656.00 205881088.00 183579072.00 144909024.00 85040416.00 102080760.00 228609296.00 215386816.00 125992208.00 153884912.00 173410080.00 182819952.00 102842800.00 146995552.00 58367944.00 184168176.00 210734256.00 130694368.00 104538016.00 242701888.00 63064856.00 79536080.00 93298808.00 148400448.00 304109312.00 118188232.00 82808648.00 231468880.00 185998496.00 153470752.00 85344400.00 87678352.00 50975776.00 70688680.00 100877968.00 67723768.00 170929200.00 169394832.00 64545116.00 190843152.00 69169568.00 23521470.00 93505648.00 49566928.00 96594112.00 26897314.00 40281060.00 30931532.00 57011640.00 85018544.00 34911024.00 39011356.00 59759436.00 32283688.00 91797232.00 63171580.00 56711992.00 74372192.00 66639484.00 71394856.00 docosapentaenoate (n3 DPA; 22:5n3) 44836464.00 68621968.00 53095932.00 34845296.00 23679332.00 32386238.00 110573672.00 93593520.00 48106132.00 117314328.00 60461592.00 43451432.00 32199504.00 27139396.00 20707716.00 64703832.00 52829844.00 33748124.00 53053728.00 68110608.00 26836654.00 31315708.00 30198080.00 68249488.00 87293808.00 39431464.00 35127308.00 104544512.00 38516560.00 29397672.00 36529432.00 33939756.00 22852964.00 22261184.00 36131492.00 24065940.00 42336488.00 34764280.00 24185234.00 45609016.00 33385114.00 8459109.00 21772564.00 26401896.00 14648847.00 17711344.00 12037260.00 13819291.00 21277176.00 19144364.00 13524275.00 12390524.00 15052466.00 16822832.00 32549564.00 47106340.00 23593036.00 24134076.00 19442128.00 15582100.00 docosapentaenoate (n6 DPA; 22:5n6) 20475750.00 17795396.00 25450328.00 16052379.00 14754879.00 21738248.00 34329260.00 30289126.00 21475306.00 33886696.00 23916624.00 14370873.00 14203358.00 35424052.00 14887487.00 26477174.00 19129468.00 6814486.00 18469598.00 16753602.00 17198896.00 18468440.00 12707825.00 51825696.00 14391164.00 26425568.00 26885120.00 23979744.00 20698352.00 8618340.00 21385030.00 13337974.00 12210856.00 15892060.00 9459176.00 15083718.00 18361472.00 24423984.00 14467461.00 10187818.00 14641322.00 5674978.00 5459363.00 16138104.00 12766049.00 10472910.00 10689444.00 8516479.00 20021774.00 13412800.00 9221516.00 10400761.00 14725159.00 11886596.00 13672489.00 16810306.00 12213919.00 7598676.00 9180855.00 7219629.00 docosatrienoate (22:3n3) 1240211.00 1026804.00 1130132.00 713652.00 1146351.00 2438452.00 3110514.00 935463.00 2168284.00 1758148.00 833534.00 750815.00 1197367.00 1119027.00 1837212.00 636598.00 388975.00 1379479.00 1459073.00 830950.00 1132949.00 975143.00 1687450.00 615680.00 649464.00 2633751.00 2736333.00 724950.00 585213.00 1550317.00 740308.00 946542.00 372370.00 331242.00 1013657.00 822715.00 1063466.00 848753.00 1605052.00 317616.00 573029.00 390752.00 361951.00 280183.00 281397.00 804116.00 961374.00 973273.00 261667.00 dodecanedioate 524440.00 728782.00 429074.00 283381.00 329424.00 2285715.00 704521.00 10207957.00 275209.00 311697.00 2742739.00 345954.00 152784.00 613711.00 277191.00 469747.00 504092.00 142810.00 372974.00 976234.00 1424281.00 5143333.00 409860.00 1231301.00 587326.00 7225780.00 357999.00 1566843.00 149672.00 299498.00 319957.00 710786.00 648596.00 220549.00 625679.00 1024293.00 185245.00 195925.00 1464163.00 355944.00 681927.00 349123.00 91316.00 469005.00 172363.00 89338.00 793119.00 308666.00 150181.00 262845.00 1546991.00 100223.00 373560.00 175563.00 687054.00 263553.00 1239491.00 1011180.00 78720.00 130850.00 dopamine sulfate (2) 53168.00 51021.00 37902.00 56217.00 177904.00 26404.00 46818.00 64228.00 24900.00 84742.00 62323.00 62253.00 53633.00 28852.00 30364.00 29967.00 33448.00 33918.00 151090.00 49582.00 42986.00 91492.00 442898.00 49311.00 37367.00 54011.00 30504.00 57692.00 73000.00 38239.00 26206.00 103802.00 56638.00 36062.00 57177.00 31944.00 18284.00 46527.00 41407.00 37837.00 77197.00 50447.00 73863.00 35639.00 63815.00 80406.00 43148.00 91529.00 326201.00 44775.00 42952.00 62408.00 65542.00 62126.00 28647.00 58927.00 115428.00 37793.00 37682.00 DSGEGDFXAEGGGVR 20867458.00 18509484.00 22624036.00 6323387.00 21993054.00 13268910.00 14035614.00 14070484.00 25513266.00 18122468.00 19969240.00 14236732.00 18396156.00 12554490.00 13767032.00 11072222.00 16281213.00 21585440.00 31935072.00 18329362.00 28853852.00 20551836.00 35031596.00 14731212.00 27887528.00 18319076.00 9026341.00 29189524.00 21149948.00 27003480.00 12769192.00 10026193.00 12076371.00 21795388.00 18732440.00 14451699.00 20141056.00 8987159.00 20298744.00 11719291.00 14628699.00 6114451.00 15500779.00 11533831.00 12458348.00 5786356.00 13121351.00 11275520.00 11271401.00 26214648.00 14970273.00 28938776.00 13726185.00 11259986.00 11251570.00 12978634.00 13029705.00 33383898.00 16066934.00 13821804.00 eicosanodioate 500560.00 802882.00 365433.00 474626.00 843513.00 414248.00 680751.00 441699.00 838859.00 710774.00 1056960.00 393085.00 861468.00 626143.00 487540.00 341002.00 765446.00 756526.00 502104.00 461214.00 936000.00 1261705.00 435846.00 513823.00 430234.00 399809.00 539596.00 974556.00 515048.00 819199.00 744500.00 1180444.00 425455.00 536364.00 1071425.00 349499.00 987242.00 480701.00 689150.00 466318.00 895887.00 877058.00 776637.00 1435623.00 554402.00 846329.00 950739.00 680956.00 437164.00 426827.00 751353.00 305944.00 289100.00 620107.00 1127316.00 803364.00 832231.00 742478.00 589296.00 675643.00 eicosapentaenoate (EPA; 20:5n3) 16103951.00 68347568.00 27957728.00 23289994.00 14949899.00 15680015.00 53339008.00 42779092.00 27517556.00 48700280.00 27350584.00 48388032.00 20087496.00 17079128.00 9299657.00 23437100.00 31687620.00 39664816.00 22185310.00 61099432.00 8367066.00 13452977.00 17310096.00 31819366.00 128257824.00 13367260.00 12859138.00 61832192.00 27830444.00 30000766.00 17045812.00 18789032.00 7919767.00 14595193.00 28714156.00 14943217.00 23747224.00 32617878.00 11722117.00 36225880.00 15695338.00 6332765.00 29617544.00 19809854.00 9684721.00 8376268.00 10337260.00 8095499.00 17722168.00 12794759.00 6543187.00 10767628.00 16333127.00 14682979.00 14456374.00 25434604.00 9852450.00 21204076.00 14439965.00 12767975.00 eicosenoate (20:1) 71743856.00 61856660.00 57819316.00 45242940.00 49377800.00 59374952.00 110563000.00 167826720.00 51886608.00 110137192.00 102586688.00 66355932.00 31616208.00 85895544.00 44857640.00 85401472.00 46696884.00 34746376.00 76722040.00 86611304.00 66443776.00 102982136.00 54294824.00 82358792.00 60619988.00 128402408.00 91839208.00 128148632.00 25714926.00 65065076.00 60912736.00 59497296.00 40969068.00 21852996.00 60599248.00 27514196.00 39652132.00 39664236.00 73319320.00 91904216.00 49526992.00 13113201.00 56690320.00 28712194.00 15146651.00 8453512.00 12817416.00 13871192.00 13724714.00 15996642.00 9412709.00 8859277.00 9765094.00 8387633.00 47602036.00 34440784.00 36403868.00 34466296.00 21052540.00 13516476.00 epiandrosterone sulfate 1275004.00 1276985.00 1035253.00 434828.00 6218651.00 937643.00 1568960.00 2014262.00 5667055.00 3405809.00 3415724.00 5013269.00 1820601.00 1026519.00 2540928.00 6765831.00 5566351.00 3720311.00 3049305.00 3890022.00 344467.00 854216.00 698092.00 2968913.00 2677429.00 822297.00 203307.00 3694947.00 2709279.00 5906362.00 627824.00 5280299.00 1601877.00 1996737.00 1573819.00 2367650.00 1132617.00 975806.00 1528668.00 390285.00 1643720.00 1241506.00 50299.00 2568584.00 879302.00 514268.00 330983.00 489404.00 973714.00 1169280.00 3220296.00 5571262.00 1397658.00 1296074.00 3421232.00 1919612.00 224588.00 1632726.00 368009.00 4541086.00 erucate (22:1n9) 3606034.00 3659630.00 3050945.00 2933822.00 3086911.00 2490628.00 4438697.00 6324094.00 2808239.00 5327751.00 4365630.00 4844826.00 2336106.00 3435358.00 3010066.00 12246157.00 3003436.00 2201956.00 3740470.00 7885591.00 3783731.00 5572149.00 4420754.00 4101630.00 4845974.00 7928873.00 4974192.00 10652921.00 2037155.00 6972005.00 2814604.00 4236318.00 3214120.00 1721487.00 4832824.00 3259830.00 2384682.00 3228699.00 4868415.00 7895155.00 4050473.00 1781940.00 3599967.00 2840479.00 1535269.00 1022682.00 1335253.00 1567897.00 1999598.00 1831758.00 2023795.00 1258124.00 2015831.00 1484888.00 3138077.00 1969467.00 3144517.00 2566471.00 1316203.00 1926235.00 ethyl glucuronide 69707.00 24371.00 53819.00 57048.00 24703.00 31477.00 84745.00 120973.00 24778.00 36579.00 27414.00 53705.00 24163.00 104204.00 19488.00 53300.00 15238.00 38225.00 15096.00 31468.00 644937.00 47113.00 87579.00 32105.00 5208614.00 537832.00 etiocholanolone glucuronide 113962.00 188998.00 190990.00 68438.00 814355.00 154107.00 90398.00 159792.00 310535.00 41628.00 373705.00 215744.00 178843.00 173857.00 790049.00 75701.00 192990.00 105374.00 214633.00 205438.00 156534.00 96155.00 227665.00 71442.00 84466.00 285588.00 45156.00 266847.00 286311.00 295982.00 63238.00 62991.00 288054.00 137695.00 126946.00 126851.00 226237.00 135084.00 219863.00 69564.00 313534.00 180075.00 109664.00 65778.00 30079.00 75136.00 122743.00 83130.00 191237.00 74124.00 35278.00 258735.00 158503.00 78873.00 213820.00 69095.00 109575.00 eugenol sulfate 51756.00 88497.00 131172.00 32189.00 90309.00 330861.00 256048.00 1528138.00 36893.00 21247.00 252116.00 25802.00 312256.00 256189.00 68037.00 38570.00 59851.00 297129.00 110037.00 80484.00 215178.00 142635.00 122251.00 40917.00 57485.00 49958.00 279357.00 256225.00 140669.00 56156.00 71395.00 1831229.00 59534.00 103488.00 174768.00 31428.00 84915.00 26534.00 166025.00 43890.00 gamma-CEHC 383975.00 448517.00 186983.00 156032.00 501557.00 224266.00 183757.00 136948.00 301804.00 189832.00 201669.00 111165.00 234209.00 202900.00 288708.00 229496.00 123201.00 118812.00 432805.00 93442.00 104841.00 171710.00 257959.00 102410.00 132675.00 104341.00 145188.00 259596.00 106863.00 97207.00 147752.00 129754.00 159436.00 159509.00 107512.00 184072.00 201921.00 127102.00 111170.00 146239.00 361150.00 393028.00 231548.00 804908.00 188109.00 176936.00 211115.00 368007.00 268265.00 263877.00 257027.00 201537.00 67063.00 422095.00 560631.00 901128.00 719929.00 368433.00 257674.00 364817.00 gamma-CEHC glucuronide 23989.00 23117.00 80665.00 26682.00 31105.00 34325.00 35017.00 21319.00 58689.00 34913.00 24777.00 51234.00 33795.00 57228.00 56040.00 25672.00 31101.00 gamma-glutamylisoleucine 63948.00 88587.00 82086.00 25392.00 94134.00 42047.00 90184.00 77437.00 67912.00 80623.00 94756.00 52902.00 86941.00 90109.00 36036.00 63144.00 99271.00 65469.00 81982.00 64241.00 71138.00 89846.00 99987.00 44117.00 63498.00 68474.00 47925.00 87835.00 74161.00 67719.00 52733.00 68854.00 54080.00 60394.00 77346.00 69592.00 25192.00 71356.00 63332.00 68203.00 45906.00 36721.00 38967.00 53794.00 44215.00 32299.00 66246.00 82262.00 33921.00 43202.00 64820.00 34666.00 29023.00 39883.00 48755.00 75977.00 61181.00 50391.00 55022.00 gamma-glutamylmethionine 88386.00 157239.00 121654.00 80024.00 81315.00 106277.00 137362.00 94731.00 109821.00 134122.00 140214.00 115487.00 163682.00 111911.00 101434.00 189397.00 137731.00 114383.00 155784.00 132454.00 123759.00 36350.00 120423.00 100707.00 137230.00 90584.00 83101.00 134911.00 167676.00 99333.00 87523.00 84330.00 83650.00 70613.00 67791.00 68524.00 171680.00 101529.00 141801.00 104024.00 76668.00 179496.00 70044.00 113183.00 123845.00 80774.00 80519.00 72487.00 144953.00 52204.00 117239.00 110087.00 155213.00 66326.00 71557.00 87946.00 207984.00 94790.00 134442.00 147512.00 gamma-glutamyltryptophan 26837.00 63308.00 49655.00 32279.00 39811.00 70203.00 72047.00 57443.00 41204.00 69940.00 38079.00 59268.00 58398.00 42745.00 46442.00 74491.00 59001.00 84514.00 51181.00 57331.00 28738.00 66532.00 57101.00 67564.00 34978.00 38603.00 65072.00 42116.00 32724.00 32920.00 49690.00 44360.00 24369.00 34755.00 41308.00 62177.00 38065.00 49951.00 64259.00 44719.00 13646.00 39880.00 31161.00 32745.00 34235.00 61559.00 17346.00 22805.00 30604.00 22708.00 33685.00 34212.00 71570.00 34129.00 42400.00 37934.00 gamma-glutamyltyrosine 71137.00 136632.00 116971.00 58578.00 66753.00 55025.00 115881.00 90332.00 109043.00 113992.00 147277.00 90871.00 185308.00 80993.00 108049.00 126671.00 108800.00 101727.00 192808.00 123143.00 108104.00 59968.00 118211.00 87078.00 166671.00 73008.00 51661.00 107125.00 99334.00 66184.00 68328.00 95119.00 103241.00 56906.00 59659.00 71003.00 91060.00 59048.00 96815.00 164575.00 66508.00 72702.00 60766.00 58789.00 74989.00 43282.00 80007.00 69292.00 174364.00 55940.00 67454.00 122431.00 99376.00 47714.00 58330.00 88388.00 100107.00 114048.00 77024.00 96028.00 glycerol 1786061.00 2402513.00 1962237.00 1929462.00 886275.00 2525188.00 3562972.00 3449127.00 1187850.00 1561141.00 1882986.00 805773.00 1413218.00 2392447.00 1606914.00 1226594.00 855366.00 1238835.00 1813272.00 1707556.00 2694643.00 3251003.00 857330.00 1612394.00 868447.00 3109194.00 570184.00 1685878.00 490619.00 905503.00 974302.00 1123032.00 1033708.00 1393858.00 1049018.00 1057896.00 1249312.00 2935906.00 700159.00 2170095.00 1654742.00 439301.00 652413.00 840635.00 485899.00 246265.00 1599346.00 629557.00 1604962.00 705506.00 393328.00 802631.00 389577.00 539334.00 665797.00 1082285.00 651597.00 1132871.00 866669.00 998921.00 glycerophosphoinositol 1305498.00 270070.00 919260.00 249706.00 257407.00 385534.00 676074.00 168799.00 1012432.00 353820.00 837282.00 75987.00 773143.00 262434.00 217896.00 198811.00 650598.00 93305.00 404653.00 471781.00 278890.00 222760.00 629103.00 390439.00 359249.00 325899.00 260803.00 442378.00 412486.00 258634.00 190457.00 58841.00 352569.00 358882.00 713534.00 309540.00 534192.00 236999.00 351938.00 545190.00 224609.00 142489.00 295879.00 440634.00 331669.00 397827.00 414904.00 248011.00 284890.00 274820.00 477163.00 399007.00 341270.00 247884.00 450238.00 309953.00 110338.00 356315.00 288096.00 380866.00 glycochenodeoxycholate 2572014.00 3632482.00 824955.00 2020488.00 894075.00 2675637.00 5048944.00 1449717.00 961721.00 2769079.00 1157419.00 3085495.00 8293226.00 2304894.00 1173019.00 9230766.00 3800014.00 5484623.00 5017056.00 695897.00 1895734.00 2842084.00 4958584.00 369266.00 162466.00 2434121.00 859354.00 8344178.00 988380.00 2545548.00 6255042.00 2304381.00 527178.00 130848.00 2563767.00 1041641.00 1392769.00 3491344.00 7009042.00 508904.00 16981080.00 11289772.00 1439953.00 28471184.00 4205509.00 3186443.00 21439992.00 14088363.00 2269750.00 6977052.00 4208573.00 5449406.00 14970365.00 9110746.00 13460438.00 7931225.00 924265.00 9017168.00 3838081.00 9963712.00 glycochenodeoxycholate glucuronide (1) 25830.00 94803.00 60422.00 100418.00 163897.00 754320.00 269176.00 203209.00 33999.00 77156.00 117637.00 27397.00 180353.00 277606.00 304643.00 123820.00 71087.00 39896.00 114848.00 213581.00 107154.00 13626.00 89460.00 32839.00 46179.00 100804.00 33109.00 147815.00 58435.00 31843.00 94917.00 26769.00 218120.00 307568.00 154964.00 835302.00 324695.00 315574.00 290797.00 226428.00 822559.00 163727.00 82194.00 373801.00 113070.00 222594.00 39056.00 132820.00 197903.00 126332.00 268171.00 82180.00 221636.00 glycochenodeoxycholate glucuronide (2) 386573.00 740533.00 2062722.00 282310.00 246238.00 65257.00 599305.00 51854.00 70421.00 851437.00 71668.00 4009195.00 54812.00 83406.00 1432192.00 145698.00 191690.00 213239.00 134734.00 63934.00 388118.00 52952.00 130941.00 228993.00 233712.00 75330.00 glycochenodeoxycholate sulfate 196837.00 98844.00 307036.00 234531.00 140774.00 71673.00 369329.00 246447.00 45235.00 159946.00 193934.00 266320.00 498369.00 137511.00 49274.00 410438.00 100592.00 674957.00 222113.00 77181.00 313030.00 613097.00 165401.00 64527.00 278290.00 70730.00 643422.00 81831.00 42219.00 386615.00 124193.00 149244.00 239595.00 111449.00 86423.00 114581.00 629704.00 89204.00 433389.00 128071.00 77384.00 437323.00 381002.00 306463.00 1214632.00 237161.00 72426.00 291687.00 41594.00 681468.00 330992.00 120493.00 355307.00 90100.00 3401697.00 26382.00 360848.00 glycocholate 455660.00 1749598.00 209412.00 149102.00 429611.00 100042.00 582849.00 139376.00 210257.00 411315.00 513763.00 1051371.00 1379272.00 172982.00 298645.00 379661.00 661101.00 413912.00 790356.00 64734.00 268918.00 245843.00 1397100.00 75671.00 139652.00 269569.00 137879.00 3843108.00 389451.00 120918.00 4952823.00 569888.00 256546.00 103879.00 663248.00 319574.00 468923.00 1091532.00 1038466.00 150514.00 1849573.00 1603258.00 1965446.00 6380753.00 1486166.00 990018.00 4584147.00 5438030.00 547946.00 1683227.00 1233897.00 1253105.00 3508560.00 461710.00 2639418.00 1952204.00 128757.00 4591300.00 905369.00 2180304.00 glycocholenate sulfate 1452033.00 3010275.00 2590055.00 2478009.00 2439230.00 1015237.00 1710071.00 2403860.00 5138973.00 2005354.00 3875011.00 1994166.00 2274399.00 2006553.00 2305342.00 3754180.00 4003275.00 2344238.00 1814799.00 4244684.00 3035515.00 2983460.00 4743450.00 1502884.00 2484388.00 1031047.00 1144840.00 5675126.00 2448363.00 3095459.00 1351586.00 3178865.00 2982336.00 3136100.00 1677773.00 2276174.00 2021239.00 904231.00 2996384.00 3209955.00 1508944.00 1059202.00 332048.00 2785583.00 1970129.00 1236494.00 1142723.00 1036844.00 1946514.00 1544263.00 2773187.00 1218637.00 1506368.00 2220419.00 1421024.00 1164057.00 1828216.00 4283638.00 1829476.00 1026438.00 glycodeoxycholate 1454755.00 1656592.00 145969.00 860024.00 629015.00 2208944.00 847872.00 254864.00 586683.00 178936.00 1103508.00 2596186.00 3438790.00 709029.00 1258144.00 400374.00 2374153.00 435172.00 59403.00 303217.00 160940.00 141011.00 95176.00 196331.00 185249.00 161402.00 137684.00 2481827.00 274867.00 788475.00 1280897.00 1045364.00 49480.00 3612944.00 4813300.00 12150794.00 1695032.00 1509654.00 6138744.00 1371712.00 1867910.00 3879961.00 2448958.00 2065037.00 485170.00 877022.00 131466.00 2348705.00 glycodeoxycholate sulfate 312369.00 150485.00 99039.00 517280.00 211430.00 538671.00 312815.00 282470.00 111455.00 154992.00 215002.00 611588.00 635252.00 89263.00 102835.00 163574.00 147706.00 201351.00 147446.00 127985.00 150508.00 96472.00 51666.00 30616.00 151157.00 84431.00 175067.00 145609.00 577151.00 125268.00 117813.00 1799275.00 344067.00 605873.00 439403.00 467387.00 179370.00 158483.00 263127.00 215028.00 52463.00 48069.00 1001660.00 187470.00 glycohyocholate 27411.00 35268.00 15645.00 23786.00 37449.00 30083.00 30978.00 113293.00 18776.00 58069.00 72910.00 37784.00 27458.00 37433.00 92240.00 31176.00 91393.00 57298.00 41780.00 367975.00 30582.00 22226.00 222759.00 137075.00 91709.00 278958.00 33033.00 79397.00 25940.00 105316.00 78024.00 34166.00 428608.00 66442.00 glycolithocholate 83823.00 96888.00 50900.00 87445.00 100184.00 95588.00 322797.00 683604.00 1375175.00 162728.00 509412.00 glycolithocholate sulfate 589766.00 1634661.00 2302022.00 2955961.00 2407396.00 2360004.00 227392.00 696730.00 252724.00 389928.00 748743.00 1698183.00 2363839.00 2613841.00 1140286.00 291163.00 1325878.00 796108.00 1998892.00 1803992.00 613937.00 511595.00 160314.00 801596.00 994570.00 148565.00 100655.00 75059.00 1223010.00 210929.00 3177275.00 63246.00 476947.00 39963.00 602637.00 312202.00 581056.00 434359.00 1212377.00 29738.00 247069.00 2620222.00 1027685.00 777866.00 29716.00 4471522.00 439311.00 423672.00 731269.00 1371660.00 795894.00 252683.00 973858.00 49298.00 630802.00 glycoursodeoxycholate 187841.00 270634.00 94232.00 79297.00 2983256.00 626883.00 266713.00 187160.00 1566600.00 88005.00 283112.00 1228767.00 199808.00 306567.00 4000313.00 77464.00 239047.00 851366.00 43298.00 826487.00 2793899.00 499473.00 208999.00 207838.00 105701.00 691002.00 46256.00 200619.00 1289624.00 288879.00 259771.00 91388.00 371040.00 1375343.00 193112.00 41680.00 3366569.00 1978126.00 60633.00 8469328.00 603074.00 2453724.00 99281.00 420051.00 1106407.00 1184268.00 214211.00 654209.00 6220502.00 3418837.00 799557.00 545348.00 1719372.00 1343871.00 102245.00 1819355.00 guanosine 1852716.00 23920.00 833759.00 397951.00 1013043.00 2084815.00 676717.00 62018.00 1291428.00 2428742.00 1489943.00 484540.00 1841321.00 348787.00 2012611.00 520909.00 1317855.00 38268.00 109189.00 25645.00 2222866.00 317646.00 1004248.00 1124669.00 1667373.00 515473.00 55841.00 342776.00 231315.00 328002.00 607158.00 1045378.00 358075.00 2163408.00 49905.00 1514032.00 855925.00 834527.00 133365.00 2900903.00 106823.00 317785.00 409363.00 1798337.00 1637510.00 134784.00 163143.00 289649.00 193735.00 702624.00 1308283.00 1081102.00 924044.00 655989.00 925260.00 809700.00 618495.00 1374970.00 222723.00 hexadecanedioate 1086280.00 1437585.00 994872.00 1214637.00 675308.00 2261921.00 1408774.00 12187088.00 819089.00 612107.00 3200310.00 617804.00 369669.00 984235.00 769865.00 2212934.00 1167034.00 275644.00 607742.00 1939569.00 1718105.00 4652221.00 729069.00 921732.00 998465.00 6199112.00 864047.00 3487432.00 340272.00 391862.00 625460.00 1108381.00 1583500.00 279364.00 1103706.00 643268.00 496175.00 575574.00 1344170.00 1082623.00 819572.00 193555.00 534376.00 505951.00 272750.00 219021.00 375086.00 348049.00 369097.00 194475.00 407589.00 186930.00 746337.00 154125.00 545974.00 552329.00 729101.00 733658.00 160117.00 303653.00 hippurate 2153635.00 1904402.00 1307386.00 1632071.00 12479631.00 2756406.00 2285459.00 3242073.00 1026050.00 1341169.00 1155794.00 783664.00 2433012.00 1833272.00 1569348.00 2334692.00 1680628.00 1567150.00 1376052.00 838433.00 1584764.00 2546530.00 2679603.00 2041737.00 1333564.00 1056474.00 968921.00 1622444.00 1498357.00 1714977.00 1118909.00 3002068.00 1162780.00 1313084.00 1447866.00 1710880.00 1071449.00 1099313.00 1245431.00 1635347.00 1367000.00 9565423.00 13643423.00 6767882.00 4597283.00 1239013.00 683581.00 3730489.00 4504151.00 4032911.00 9321464.00 8009103.00 9085474.00 1183475.00 15910342.00 1084715.00 7420147.00 1412115.00 1384642.00 4237262.00 homocitrulline 231818.00 134106.00 129106.00 191902.00 1447438.00 370986.00 258535.00 555457.00 184381.00 145278.00 150627.00 145277.00 105662.00 320659.00 147382.00 327145.00 84193.00 85312.00 238053.00 70142.00 198349.00 152928.00 69717.00 360111.00 84077.00 302046.00 205917.00 200460.00 248010.00 138219.00 146088.00 263575.00 103253.00 109733.00 198346.00 136094.00 381953.00 145003.00 102518.00 18326.00 138724.00 139537.00 110893.00 214766.00 234042.00 133184.00 98728.00 259663.00 105157.00 151510.00 108757.00 51004.00 74169.00 79171.00 90108.00 196944.00 116196.00 153140.00 137437.00 hydrochlorothiazide 3033579.00 3043493.00 451625.00 1104914.00 317610.00 hydroquinone sulfate 55800.00 58532.00 41274.00 90723.00 61159.00 41717.00 22393.00 113856.00 121515.00 51034.00 32071.00 29622.00 259849.00 219411.00 150204.00 148595.00 63315.00 26373.00 327711.00 357850.00 94723.00 54523.00 73223.00 75561.00 66091.00 36626.00 50465.00 102878.00 hypoxanthine 3485855.00 3346343.00 4777859.00 2851150.00 4736878.00 4367579.00 3604041.00 13346675.00 4674622.00 3819765.00 5807031.00 5122457.00 3425637.00 7921697.00 4980335.00 3914423.00 2093536.00 3472591.00 4887863.00 2813707.00 4371705.00 3608967.00 4167276.00 7537561.00 2689201.00 5582982.00 7187497.00 5451251.00 2741084.00 3160157.00 6736970.00 17763880.00 3931480.00 2731717.00 3346535.00 10388975.00 5408801.00 2253388.00 9475215.00 2832822.00 4400184.00 4087280.00 2689206.00 3207091.00 2635701.00 2396363.00 2558837.00 2154127.00 2781142.00 3295057.00 2292026.00 3835528.00 2145203.00 2349340.00 3189243.00 2707096.00 4537793.00 2081848.00 2676074.00 4998678.00 I-urobilinogen 402860.00 251300.00 234610.00 148125.00 176533.00 774291.00 13044.00 356186.00 159251.00 88267.00 36819.00 378902.00 14950.00 15793.00 453642.00 25384.00 339724.00 269826.00 152605.00 107423.00 81341.00 113436.00 46299.00 295447.00 74782.00 116343.00 24975.00 56095.00 545485.00 25527.00 ibuprofen 2007602.00 968183.00 1356318.00 573255.00 687689.00 489838.00 478718.00 761171.00 639307.00 733561.00 indoleacetate 718778.00 1191163.00 506806.00 701470.00 1444683.00 594072.00 500502.00 817572.00 501874.00 839477.00 1243162.00 1064167.00 786303.00 585813.00 788461.00 1049021.00 1806295.00 535910.00 988942.00 785777.00 505119.00 743746.00 285504.00 1397783.00 738875.00 230474.00 498221.00 741235.00 3939290.00 920924.00 604099.00 695500.00 409137.00 333881.00 936574.00 587040.00 1212242.00 904028.00 664876.00 993945.00 3571578.00 4377915.00 419113.00 1593206.00 937129.00 3804597.00 945044.00 772490.00 7028615.00 1603832.00 615733.00 1329762.00 522034.00 1580022.00 927876.00 1208543.00 1855747.00 1310894.00 1425522.00 1060764.00 indolelactate 3564087.00 2460492.00 2572729.00 3412793.00 3445845.00 3203846.00 3238672.00 3176036.00 3065256.00 2829188.00 4996564.00 6132519.00 4204890.00 2851442.00 2088739.00 3142260.00 3810890.00 3226472.00 4670860.00 5532560.00 1981145.00 3514770.00 2491534.00 2022924.00 2961929.00 1647320.00 1883226.00 5126618.00 3873771.00 4413007.00 2301431.00 3278364.00 2526336.00 1802255.00 4827507.00 1940466.00 4692133.00 3208362.00 4015418.00 2205399.00 8203728.00 2477672.00 1444168.00 2654787.00 3810748.00 3753134.00 7690356.00 5567903.00 8643911.00 2109203.00 2787439.00 3147350.00 1412594.00 3489974.00 2676623.00 2074735.00 4619979.00 1771011.00 3645549.00 2827738.00 inosine 10288021.00 342361.00 4723905.00 1822066.00 7340478.00 8057621.00 2463558.00 1410519.00 6348975.00 14041120.00 7219365.00 2397026.00 6625889.00 3711727.00 8099860.00 2580170.00 6758445.00 193304.00 392910.00 511923.00 280597.00 10932911.00 2373158.00 7289199.00 3369775.00 9992407.00 3752373.00 1225698.00 1924468.00 1464540.00 3239732.00 10120692.00 5347503.00 2453054.00 13275126.00 795651.00 9029760.00 3170560.00 7382720.00 908871.00 13168752.00 661569.00 961379.00 2646854.00 8917268.00 10859130.00 752374.00 1405363.00 2452899.00 1537679.00 4064935.00 7484857.00 7832975.00 3926851.00 3120323.00 5000554.00 3122898.00 3987610.00 7056812.00 1981915.00 isobutyrylglycine 14395.00 18994.00 23512.00 23325.00 56260.00 18925.00 15099.00 36715.00 24327.00 18666.00 20682.00 20714.00 23643.00 23222.00 17849.00 23677.00 52430.00 29424.00 15248.00 32237.00 21482.00 26939.00 36687.00 27752.00 12748.00 19632.00 26277.00 18342.00 19158.00 22729.00 37705.00 25190.00 29385.00 28990.00 24022.00 57457.00 27929.00 49712.00 16487.00 24218.00 29160.00 14817.00 32379.00 isoeugenol sulfate 29953.00 24893.00 37833.00 37498.00 21527.00 27606.00 97504.00 70297.00 40949.00 36090.00 46754.00 27121.00 27352.00 50643.00 12859.00 113075.00 79790.00 16014.00 295838.00 94258.00 78071.00 103214.00 114293.00 29420.00 isovalerate 698621.00 521190.00 685557.00 668727.00 528826.00 586995.00 454199.00 1275694.00 776489.00 882103.00 722857.00 762758.00 678387.00 730569.00 470903.00 789119.00 838465.00 746646.00 317431.00 521840.00 345689.00 970908.00 709343.00 872538.00 395043.00 545424.00 432690.00 997216.00 495399.00 742275.00 368113.00 659277.00 303967.00 287615.00 559334.00 320301.00 610460.00 504834.00 406078.00 400653.00 235531.00 273179.00 316193.00 459090.00 285477.00 365212.00 181072.00 386100.00 628881.00 301305.00 389649.00 259662.00 373873.00 209472.00 317139.00 429103.00 560802.00 477462.00 450166.00 423356.00 isovalerylglycine 70747.00 60355.00 154422.00 80880.00 28604.00 112920.00 106777.00 83355.00 206927.00 102423.00 97563.00 202825.00 80322.00 lactate 145381136.00 148060176.00 134552608.00 150225440.00 119594000.00 129595368.00 188544640.00 204338000.00 145408608.00 140063776.00 177539024.00 183317648.00 124759592.00 154948944.00 131446272.00 175773024.00 110733760.00 129160328.00 232182528.00 147498592.00 128985048.00 124580320.00 118712152.00 156317920.00 123468688.00 164261520.00 180761728.00 235901056.00 110495048.00 124555544.00 204487808.00 135422448.00 132989568.00 87908792.00 100536280.00 114042752.00 168059024.00 116678648.00 108285832.00 141689680.00 167978976.00 226834720.00 136624624.00 133544976.00 110919016.00 131425576.00 192439744.00 103190080.00 163074416.00 93997296.00 82202904.00 122748200.00 97903488.00 124346312.00 112592288.00 117311184.00 176440560.00 95241760.00 164939680.00 181782176.00 laurate (12:0) 20574960.00 70599960.00 42023976.00 21769410.00 23773274.00 83008336.00 104823384.00 107095248.00 30299404.00 49134944.00 84702984.00 33209648.00 26238480.00 70691520.00 45828184.00 28951580.00 30033126.00 33504248.00 53463152.00 37799352.00 59320048.00 34530956.00 47827584.00 146809904.00 54278208.00 77672984.00 30040016.00 71678072.00 18841768.00 38118684.00 29065600.00 57122760.00 31116454.00 32626256.00 48707832.00 46703916.00 46636784.00 27607676.00 59521056.00 45545264.00 95102344.00 35208284.00 15404015.00 39904884.00 23473120.00 15934647.00 68020432.00 29927280.00 21486324.00 46978360.00 65507824.00 16688628.00 11457631.00 21445196.00 41764636.00 56682596.00 60766540.00 104695680.00 24852600.00 24301780.00 linoleate (18:2n6) 3024477440.00 3284749056.00 3461676800.00 2790683392.00 2291846656.00 3541902336.00 4635654144.00 5189521920.00 3050451456.00 4513484288.00 4128572160.00 1926326528.00 2101346560.00 3672704768.00 2152541184.00 3883778560.00 2028995712.00 2155177728.00 2955868672.00 3030039040.00 2539553024.00 4301206016.00 2107066112.00 3382131456.00 2541257984.00 4015270144.00 3117970432.00 4015807232.00 2117610752.00 2172694528.00 2058390912.00 2671531776.00 2547447040.00 2078273792.00 2298972928.00 1630488320.00 3002569728.00 2227859456.00 2609492224.00 3727069696.00 2653822464.00 853788672.00 1514387584.00 1638347648.00 1120869632.00 774529024.00 1279356672.00 1243587584.00 1064836736.00 1278093952.00 719867200.00 535896768.00 370918400.00 709120704.00 2298727936.00 2579810816.00 2160088832.00 2080770432.00 1647959552.00 927568832.00 linolenate [alpha or gamma; (18:3n3 or 6)] 398155488.00 331930464.00 331171776.00 511899872.00 235163824.00 372102272.00 658292544.00 835257088.00 303935872.00 492325120.00 474636192.00 183917568.00 185154704.00 405031456.00 173745440.00 400437216.00 156805600.00 285420896.00 306688320.00 538091648.00 351549280.00 891985856.00 154379776.00 326656896.00 305763360.00 744846528.00 225130480.00 419084608.00 280824000.00 203068864.00 142611120.00 362586272.00 292407200.00 242208864.00 265982992.00 132343296.00 299756416.00 295888864.00 164714304.00 428693440.00 278549088.00 63941456.00 88087280.00 179615296.00 71679080.00 44900564.00 101442360.00 95234880.00 74061712.00 95709536.00 36157988.00 31392582.00 22180038.00 54451716.00 166140736.00 286275136.00 207518768.00 202419792.00 152282064.00 63068896.00 linoleoyl ethanolamide 377235.00 291527.00 203312.00 155830.00 156269.00 247434.00 442445.00 505804.00 314039.00 495334.00 274639.00 182605.00 202237.00 300076.00 213382.00 275187.00 201092.00 167384.00 326719.00 326857.00 287275.00 280749.00 288682.00 269459.00 233649.00 539590.00 390274.00 727701.00 232513.00 161703.00 134546.00 198935.00 173224.00 244318.00 155349.00 135358.00 238455.00 214268.00 163465.00 403568.00 221944.00 169614.00 296758.00 155689.00 83208.00 89541.00 99603.00 135750.00 71012.00 98777.00 133305.00 106824.00 42533.00 85121.00 241355.00 181420.00 198411.00 172412.00 123498.00 185994.00 malate 5780779.00 6067749.00 6297161.00 6970931.00 7409371.00 6117107.00 5925695.00 12447046.00 5257916.00 6112363.00 9840041.00 4476595.00 7124685.00 7881030.00 3741722.00 5540333.00 5925839.00 6941272.00 5772103.00 9027146.00 7797864.00 4198573.00 6800243.00 5502349.00 5879789.00 9454938.00 3251090.00 18725768.00 3524098.00 4728145.00 7582794.00 9393466.00 8143220.00 4521213.00 3818028.00 6157298.00 6345886.00 3134644.00 4479546.00 8390532.00 5707842.00 6095909.00 4137633.00 5270568.00 3056813.00 3181483.00 6423658.00 4865568.00 5340419.00 3484665.00 3134300.00 5242210.00 5297123.00 3560964.00 4258275.00 3386312.00 4535744.00 5546555.00 4822977.00 5142499.00 margarate (17:0) 76363600.00 91006096.00 63462292.00 35632460.00 64804440.00 67709088.00 108034528.00 165416160.00 72812880.00 188197888.00 112705216.00 57417500.00 52941592.00 93421336.00 35760336.00 80603616.00 77740808.00 35590896.00 79489432.00 54013688.00 41980976.00 85190640.00 60405396.00 90299672.00 72776736.00 92172408.00 87853192.00 158271120.00 35892104.00 63958384.00 42210872.00 65223276.00 44515448.00 34528304.00 67232272.00 38181104.00 56812388.00 33146060.00 73272320.00 60846712.00 58721128.00 26927464.00 31124172.00 38873948.00 32690240.00 18738714.00 21188708.00 24575512.00 24760636.00 30773384.00 19414040.00 15083546.00 12199626.00 15820949.00 62171952.00 50432900.00 44000984.00 43548092.00 47592256.00 23968956.00 mead acid (20:3n9) 5479078.00 8914630.00 8484988.00 4185555.00 5316442.00 7421350.00 15999744.00 13171133.00 6842491.00 16938532.00 8925322.00 6426992.00 6866224.00 8943927.00 5069526.00 7528107.00 6256396.00 3500681.00 7445592.00 9265466.00 5570021.00 6234191.00 7832961.00 14330950.00 5676293.00 6206510.00 7475621.00 17882644.00 4361392.00 4398933.00 10467555.00 3992336.00 3697987.00 3857514.00 5086159.00 5927407.00 4727579.00 6760581.00 4401160.00 6102148.00 6606934.00 1662121.00 3481014.00 6491959.00 4625968.00 2807068.00 2519317.00 2742588.00 6777900.00 3879986.00 2380816.00 4980904.00 10356180.00 4019409.00 4574486.00 5760448.00 3570562.00 3571750.00 2602266.00 2570968.00 methyl glucopyranoside (alpha + beta) 55216.00 39895.00 62796.00 165902.00 362965.00 33310.00 39941.00 125147.00 34705.00 94301.00 84543.00 74471.00 279075.00 22104.00 121321.00 360534.00 76679.00 67801.00 133146.00 406312.00 37745.00 158780.00 89248.00 35056.00 36732.00 51086.00 28354.00 67862.00 40367.00 38492.00 40855.00 61419.00 42969.00 102023.00 62678.00 297190.00 133733.00 43653.00 107618.00 45954.00 39613.00 methyl-4-hydroxybenzoate sulfate 27103252.00 488446.00 2010980.00 9499816.00 8677549.00 229773.00 4375414.00 760853.00 14868906.00 162883.00 841731.00 473031.00 2180622.00 8490840.00 198761.00 276990.00 649383.00 239065.00 114730.00 5025220.00 8181028.00 3921652.00 5995821.00 5802908.00 42778.00 25609.00 4868954.00 72160.00 581586.00 7690486.00 6423075.00 608719.00 14633552.00 65556.00 9463925.00 377990.00 16752039.00 46130.00 522391.00 1415952.00 674020.00 36356.00 39210.00 265870.00 331010.00 93402.00 755769.00 88813.00 48063.00 187301.00 41982.00 1476258.00 224048.00 291579.00 465723.00 68814.00 61141.00 myristate (14:0) 125489696.00 416582112.00 342062144.00 116461880.00 175745360.00 469868224.00 578760896.00 759280128.00 249228928.00 585811456.00 398436192.00 233024944.00 185904480.00 372983232.00 245309232.00 211707856.00 215947008.00 203535760.00 356641952.00 206793664.00 206530608.00 179899664.00 252861936.00 588980096.00 326922368.00 222774608.00 231172576.00 516596000.00 115267032.00 276217440.00 234882944.00 346986176.00 179566064.00 137515520.00 344846656.00 175017104.00 294238368.00 176147936.00 271161984.00 383716672.00 432900480.00 87642792.00 91469760.00 176135152.00 120297088.00 48794776.00 142847184.00 109849792.00 171765376.00 112783320.00 85782544.00 59050580.00 50405096.00 75483568.00 212981536.00 254050864.00 208913872.00 286913312.00 157613184.00 98603920.00 myristoleate (14:1n5) 27615012.00 83971824.00 82055192.00 16349772.00 21868362.00 119352120.00 88312464.00 178403456.00 37933064.00 53965392.00 61871120.00 28700724.00 31432212.00 79097784.00 79453272.00 37300412.00 21557664.00 31729520.00 66137244.00 41750100.00 51159716.00 31438120.00 47994736.00 96625064.00 34269056.00 45736772.00 26147366.00 45507248.00 16193289.00 30208328.00 46686048.00 41314688.00 32704116.00 20093116.00 32513674.00 30760964.00 35398344.00 40121688.00 28542468.00 63380764.00 48070072.00 5441439.00 10667410.00 21648812.00 10576928.00 3849643.00 14426484.00 18356492.00 19450116.00 15802529.00 2990085.00 6331139.00 7280809.00 6320389.00 23165244.00 30834328.00 28050896.00 41229364.00 12606563.00 11705519.00 N-(2-furoyl)glycine 34481.00 30264.00 28545.00 26339.00 18384.00 57245.00 46467.00 130415.00 42162.00 32244.00 653769.00 372151.00 30820.00 25366.00 112532.00 63133.00 134466.00 44480.00 21221.00 2766608.00 N-acetyl-beta-alanine 124290.00 220212.00 163292.00 171654.00 193950.00 235582.00 264368.00 255804.00 194137.00 229747.00 360729.00 293761.00 222734.00 242188.00 175056.00 173057.00 169631.00 165941.00 151766.00 202200.00 176236.00 238089.00 327103.00 221805.00 212225.00 285727.00 241139.00 286806.00 194965.00 235209.00 186886.00 188465.00 291855.00 133512.00 197387.00 190094.00 212984.00 197976.00 183810.00 160499.00 135678.00 114407.00 180215.00 177244.00 152482.00 119484.00 215944.00 135951.00 252071.00 127175.00 149358.00 156040.00 68542.00 103458.00 132039.00 156172.00 206488.00 208333.00 218180.00 143596.00 N-acetylcitrulline 74061.00 141379.00 105162.00 44608.00 93188.00 39335.00 118100.00 51478.00 42190.00 85079.00 60546.00 64672.00 80711.00 30192.00 140021.00 113842.00 97787.00 106716.00 239895.00 85510.00 36666.00 41524.00 22973.00 37663.00 54070.00 705069.00 40256.00 34734.00 32609.00 44754.00 93804.00 82670.00 58022.00 N-acetylglutamine 127367.00 204364.00 165216.00 102604.00 163387.00 134322.00 164277.00 138525.00 127698.00 195122.00 125138.00 121756.00 100079.00 108544.00 123614.00 94198.00 125990.00 141308.00 145647.00 168237.00 135465.00 146720.00 209012.00 109513.00 137758.00 147822.00 98465.00 142754.00 207845.00 86020.00 106514.00 152681.00 131513.00 84850.00 131058.00 171762.00 134979.00 134729.00 252821.00 171061.00 51826.00 160302.00 81874.00 157819.00 84679.00 186154.00 108054.00 87519.00 122934.00 71621.00 123239.00 111747.00 188632.00 92810.00 125137.00 106715.00 237699.00 97970.00 172801.00 118922.00 N-acetylglycine 453308.00 1564912.00 2110960.00 6089720.00 1458723.00 4461126.00 3550239.00 2126375.00 2406582.00 1504481.00 1571023.00 1110880.00 870780.00 1530102.00 1002005.00 1273797.00 2131260.00 426224.00 436618.00 1790828.00 661535.00 3534568.00 2807046.00 4897263.00 923006.00 1215449.00 1504447.00 2234024.00 1162156.00 616793.00 1232953.00 1087218.00 1486444.00 581401.00 775174.00 1644646.00 1781910.00 868809.00 1940628.00 2062751.00 628347.00 710786.00 687716.00 584441.00 423306.00 295708.00 1932695.00 697603.00 724334.00 286424.00 626201.00 474308.00 918384.00 1802753.00 1745262.00 487769.00 810254.00 682436.00 1423731.00 370163.00 N-acetylhistidine 96802.00 103089.00 85185.00 88528.00 75443.00 116596.00 119747.00 94164.00 73462.00 90558.00 95463.00 102947.00 91099.00 53319.00 78341.00 76496.00 78063.00 64521.00 78207.00 89870.00 50730.00 74991.00 85842.00 61807.00 62874.00 70165.00 85477.00 46213.00 149158.00 80482.00 46032.00 63973.00 94907.00 42898.00 61093.00 84422.00 119539.00 75192.00 130428.00 112256.00 75021.00 69595.00 45550.00 51024.00 66257.00 91196.00 45811.00 76623.00 256156.00 33307.00 54319.00 34843.00 67452.00 29320.00 71609.00 41882.00 112343.00 40322.00 92731.00 51608.00 N-acetylisoleucine 57427.00 65597.00 91886.00 74329.00 85032.00 77567.00 85996.00 152667.00 67952.00 124269.00 126274.00 75827.00 92667.00 107848.00 63248.00 70452.00 103623.00 57552.00 85769.00 84977.00 96938.00 142405.00 67710.00 87173.00 58403.00 123636.00 37932.00 95815.00 85768.00 105521.00 68813.00 106758.00 74323.00 32321.00 71325.00 108713.00 85167.00 35688.00 80303.00 102269.00 97781.00 62410.00 45358.00 114060.00 39485.00 45104.00 59768.00 61851.00 48733.00 37038.00 65412.00 75697.00 75613.00 46868.00 63949.00 49425.00 86997.00 62021.00 108486.00 68290.00 N-acetylleucine 86438.00 91403.00 114363.00 61059.00 94387.00 69071.00 88800.00 205353.00 63785.00 119712.00 118516.00 87002.00 104184.00 120619.00 56742.00 83570.00 95850.00 75932.00 74759.00 78497.00 71171.00 164088.00 95373.00 78895.00 66494.00 108679.00 41838.00 133352.00 91952.00 87773.00 49149.00 116554.00 51566.00 29376.00 70100.00 93068.00 62591.00 71485.00 77321.00 75028.00 95143.00 88909.00 52215.00 84857.00 64065.00 64348.00 56302.00 43642.00 86907.00 36695.00 54885.00 45045.00 76970.00 40673.00 58032.00 66469.00 68256.00 46958.00 103307.00 61922.00 N-acetylmethionine 312814.00 352090.00 397676.00 305952.00 300284.00 336831.00 341835.00 588000.00 375287.00 375853.00 360215.00 249414.00 247339.00 415825.00 219549.00 216510.00 319126.00 293373.00 331235.00 591193.00 280396.00 339617.00 416254.00 321912.00 243945.00 393725.00 314112.00 473661.00 291564.00 341583.00 249542.00 339308.00 316914.00 255879.00 233005.00 413200.00 333724.00 212594.00 302659.00 298437.00 189810.00 246999.00 221472.00 230844.00 192491.00 135376.00 127563.00 174841.00 192881.00 197317.00 211513.00 269356.00 162909.00 234960.00 211160.00 159471.00 348685.00 302693.00 341196.00 275586.00 N-acetylphenylalanine 98896.00 220031.00 140846.00 129014.00 115904.00 107487.00 147119.00 222494.00 105081.00 161613.00 116420.00 136099.00 178632.00 112391.00 105836.00 96312.00 121838.00 128104.00 193591.00 117390.00 116263.00 126175.00 168842.00 82528.00 114788.00 114263.00 93291.00 142543.00 217684.00 105294.00 98410.00 133106.00 98808.00 73429.00 94348.00 125911.00 162227.00 104506.00 204147.00 104953.00 142270.00 106428.00 99572.00 96302.00 94750.00 268734.00 115918.00 80302.00 95163.00 78593.00 87650.00 83229.00 245577.00 79260.00 100757.00 87347.00 175704.00 78372.00 149912.00 169093.00 N-acetyltaurine 431867.00 423059.00 520116.00 421341.00 405084.00 591576.00 392878.00 611040.00 531376.00 381525.00 705381.00 399648.00 377669.00 625846.00 486101.00 415931.00 314005.00 295025.00 437297.00 438020.00 252332.00 448845.00 439779.00 417459.00 269611.00 571467.00 568220.00 277660.00 380441.00 264806.00 426942.00 512059.00 239007.00 297967.00 306838.00 390460.00 442540.00 380997.00 230158.00 578373.00 161308.00 514883.00 350085.00 359409.00 240214.00 298422.00 648544.00 266630.00 202600.00 193179.00 324862.00 1293155.00 269434.00 381012.00 394455.00 321747.00 848959.00 186451.00 377959.00 536312.00 N-acetyltryptophan 146915.00 97171.00 58577.00 157381.00 158542.00 192095.00 100066.00 165760.00 106505.00 230545.00 99972.00 111127.00 189195.00 111064.00 179364.00 69950.00 129690.00 90812.00 127744.00 151084.00 178868.00 60110.00 119173.00 163043.00 131815.00 95485.00 149719.00 141316.00 87288.00 104605.00 143029.00 156067.00 73925.00 87574.00 53040.00 107866.00 235115.00 162138.00 275945.00 223497.00 200560.00 137554.00 176927.00 178282.00 151637.00 350763.00 162110.00 40047.00 85894.00 70624.00 44266.00 63759.00 121835.00 124592.00 111478.00 55596.00 146708.00 108912.00 152184.00 215050.00 N-acetyltyrosine 34864.00 95392.00 73320.00 33132.00 35297.00 29517.00 61410.00 69913.00 47448.00 70188.00 63836.00 52972.00 108360.00 37755.00 35805.00 46579.00 36470.00 63216.00 127941.00 28706.00 42842.00 52282.00 73247.00 32779.00 90398.00 34365.00 46555.00 94931.00 39019.00 30348.00 47479.00 42754.00 32177.00 34238.00 47477.00 47174.00 44610.00 71313.00 50633.00 38631.00 40794.00 35451.00 37519.00 84458.00 35227.00 54096.00 28358.00 30777.00 51463.00 80785.00 34715.00 29173.00 37753.00 48915.00 32321.00 64746.00 39413.00 N-acetylvaline 146352.00 135933.00 144416.00 98193.00 131334.00 154219.00 143842.00 249859.00 134576.00 153791.00 153120.00 134073.00 129137.00 181265.00 113380.00 106546.00 139266.00 100564.00 142935.00 202838.00 109485.00 165236.00 123680.00 113473.00 108384.00 144857.00 104473.00 166750.00 121978.00 125903.00 115478.00 144573.00 119041.00 66066.00 105240.00 144897.00 137813.00 105797.00 131056.00 146247.00 98422.00 102550.00 88629.00 99615.00 90956.00 85046.00 98663.00 92357.00 115081.00 87564.00 72096.00 106552.00 76570.00 70465.00 96336.00 102619.00 131885.00 107570.00 130437.00 116470.00 N-formylmethionine 543994.00 629804.00 635274.00 668531.00 597933.00 680466.00 686673.00 893972.00 687546.00 653773.00 735049.00 538268.00 613388.00 608047.00 430746.00 459445.00 654557.00 532879.00 719603.00 1064826.00 469450.00 661474.00 675074.00 612969.00 627727.00 784972.00 473128.00 718927.00 605015.00 619097.00 552674.00 510172.00 590648.00 348082.00 494774.00 461662.00 642604.00 529914.00 486764.00 450106.00 479909.00 425070.00 393788.00 397504.00 362987.00 291940.00 445919.00 475739.00 422026.00 357824.00 380470.00 520763.00 351871.00 346479.00 478109.00 395955.00 635306.00 511957.00 546552.00 411887.00 N-formylphenylalanine 46178.00 51705.00 18044.00 50240.00 24227.00 15680.00 105111.00 43079.00 33476.00 47763.00 34097.00 37295.00 36638.00 42916.00 57906.00 57188.00 23621.00 50225.00 53173.00 57381.00 40589.00 39655.00 27470.00 41623.00 29574.00 81414.00 37156.00 99826.00 36373.00 54348.00 31606.00 39692.00 40909.00 48754.00 49481.00 23812.00 40105.00 34843.00 45773.00 32651.00 31426.00 N-linoleoylglycine 113404.00 130235.00 85362.00 134229.00 75811.00 368421.00 180944.00 200147.00 198274.00 65461.00 222573.00 271935.00 187681.00 215485.00 350694.00 208469.00 105385.00 521665.00 213939.00 55666.00 91774.00 83301.00 273613.00 87491.00 65004.00 65718.00 108843.00 71091.00 193905.00 254621.00 108865.00 79718.00 99893.00 113748.00 48788.00 64233.00 72740.00 99986.00 114166.00 91879.00 N-oleoyltaurine 247678.00 151399.00 227252.00 211692.00 87738.00 477307.00 177614.00 381377.00 121675.00 154552.00 77859.00 157185.00 129942.00 299712.00 130211.00 277719.00 235410.00 192751.00 165868.00 83469.00 443586.00 208583.00 286970.00 133017.00 253357.00 100453.00 126838.00 90292.00 110898.00 115325.00 145223.00 128836.00 347921.00 79788.00 97754.00 56571.00 41455.00 116764.00 50198.00 139260.00 111667.00 74251.00 76577.00 N-palmitoylglycine 366285.00 398342.00 479781.00 258038.00 384817.00 336042.00 509966.00 554312.00 609488.00 760370.00 436708.00 260793.00 278613.00 335619.00 275334.00 396730.00 335316.00 208682.00 391718.00 447450.00 576305.00 334422.00 613395.00 564253.00 358770.00 816879.00 306631.00 824926.00 307601.00 290483.00 370232.00 338715.00 361898.00 241606.00 258403.00 326734.00 454646.00 198283.00 457451.00 325300.00 397709.00 185997.00 198712.00 272459.00 160190.00 129917.00 233712.00 187876.00 189280.00 127742.00 216877.00 146883.00 197485.00 282372.00 351697.00 229620.00 301762.00 224240.00 320706.00 182733.00 N6-acetyllysine 360204.00 533490.00 360948.00 314276.00 362275.00 491849.00 414042.00 509421.00 426230.00 405239.00 385560.00 390071.00 355473.00 501994.00 335365.00 348888.00 329790.00 314900.00 509069.00 396668.00 282901.00 406274.00 344714.00 405209.00 369374.00 377269.00 281742.00 396967.00 347655.00 362059.00 300542.00 368824.00 376595.00 257438.00 270110.00 434728.00 413431.00 319838.00 337897.00 384336.00 253824.00 346068.00 291385.00 306350.00 285201.00 208854.00 277267.00 285660.00 281952.00 325420.00 234354.00 334502.00 223767.00 235215.00 286233.00 274127.00 370930.00 269541.00 249101.00 325636.00 N6-carbamoylthreonyladenosine 75193.00 77949.00 75641.00 74889.00 89404.00 98402.00 101597.00 123492.00 82078.00 88242.00 80572.00 69262.00 85867.00 83945.00 71695.00 62757.00 83465.00 63155.00 100702.00 78574.00 56488.00 82577.00 99359.00 81897.00 81923.00 79937.00 72401.00 98255.00 82579.00 96789.00 63562.00 61759.00 94474.00 54532.00 57695.00 74093.00 88069.00 72105.00 70154.00 92199.00 64023.00 46158.00 55000.00 51491.00 42427.00 34094.00 73629.00 63074.00 49957.00 55504.00 59073.00 65554.00 37577.00 55315.00 68215.00 38457.00 73063.00 63907.00 51451.00 63776.00 N6-succinyladenosine 48967.00 40806.00 36780.00 44233.00 64711.00 44191.00 48806.00 71299.00 45935.00 38388.00 42049.00 38477.00 38949.00 41793.00 40119.00 37868.00 37868.00 38339.00 47078.00 49836.00 37786.00 40312.00 44311.00 35372.00 37551.00 42483.00 36829.00 52504.00 35551.00 40225.00 43223.00 45553.00 56351.00 30441.00 51449.00 36838.00 25886.00 52847.00 68297.00 31893.00 21352.00 25149.00 23204.00 32942.00 37639.00 35329.00 28417.00 33239.00 45969.00 28808.00 38307.00 37459.00 34398.00 32340.00 29050.00 nonadecanoate (19:0) 4866918.00 4397002.00 3782538.00 2956706.00 4401475.00 3978533.00 5000357.00 7910627.00 4973595.00 8711168.00 6065237.00 3912530.00 3263257.00 4217301.00 2808547.00 4704466.00 5118825.00 2562309.00 4312436.00 4661270.00 3800749.00 7356240.00 4054356.00 6181623.00 5033637.00 8347567.00 5319753.00 9509812.00 3029124.00 5198107.00 2825584.00 4980981.00 3610750.00 3278063.00 5692756.00 3604336.00 4103710.00 3080073.00 6297794.00 4357187.00 4383612.00 2740998.00 3228347.00 3776385.00 3056076.00 2117984.00 2476994.00 2233149.00 2371154.00 2678932.00 2605269.00 1968069.00 2064397.00 1995884.00 4722003.00 3338450.00 3567774.00 3661370.00 2686722.00 2704952.00 o-cresol sulfate 88276.00 339670.00 55157.00 20015.00 41333.00 97894.00 186620.00 190979.00 250684.00 53152.00 286860.00 286697.00 30884.00 416978.00 64096.00 601211.00 32447.00 222805.00 113371.00 283428.00 417125.00 51865.00 406423.00 443214.00 O-methylcatechol sulfate 110681.00 38350.00 63685.00 285394.00 1524083.00 26315.00 36372.00 232374.00 51005.00 103679.00 82074.00 98580.00 263649.00 38094.00 304419.00 26987.00 68953.00 160728.00 32874.00 664905.00 391052.00 130042.00 65854.00 53964.00 42507.00 390855.00 120446.00 673671.00 845110.00 310677.00 676954.00 2492590.00 322176.00 693542.00 584478.00 701950.00 80262.00 908879.00 699784.00 1739339.00 192527.00 864431.00 343070.00 46415.00 5911193.00 O-sulfo-L-tyrosine 1014586.00 1212477.00 989730.00 794568.00 971225.00 730039.00 1025030.00 1434018.00 800751.00 700718.00 899145.00 1169675.00 787098.00 994928.00 708792.00 1280196.00 928860.00 1084238.00 1141103.00 1095808.00 463435.00 881300.00 1016952.00 847274.00 727998.00 849736.00 930674.00 1221682.00 858723.00 898486.00 777593.00 800409.00 1522987.00 446171.00 582445.00 1044069.00 1032003.00 678356.00 780461.00 1215536.00 487506.00 577405.00 688942.00 560804.00 636035.00 370255.00 776662.00 394748.00 556943.00 646528.00 544619.00 922417.00 571138.00 620281.00 851734.00 524121.00 701315.00 909784.00 636572.00 617579.00 octadecanedioate 1693325.00 1402575.00 1200478.00 1514871.00 1921271.00 1004301.00 1498007.00 4677172.00 1552076.00 507614.00 3343749.00 1010791.00 800753.00 1915165.00 1303997.00 1756039.00 1673724.00 516256.00 1370144.00 953723.00 1090817.00 3869960.00 957509.00 1345967.00 1270778.00 11281165.00 1733445.00 5384878.00 458588.00 1211967.00 649997.00 1369507.00 2358274.00 530611.00 2582328.00 1022374.00 968238.00 908607.00 1962666.00 992554.00 1144745.00 241281.00 906239.00 743520.00 601973.00 722933.00 686746.00 277155.00 373297.00 693780.00 373263.00 1457921.00 294394.00 1030764.00 798014.00 720175.00 1224475.00 294143.00 598340.00 oleate/vaccenate (18:1) 4337191424.00 5398240256.00 5638413312.00 2932332032.00 3683425024.00 5687600640.00 7084024320.00 8651026432.00 4632473088.00 7599751168.00 6626411520.00 3837166592.00 3383315456.00 6569951232.00 3641939712.00 5129817600.00 3912300288.00 3238636032.00 5509609984.00 4675315712.00 3676526080.00 5016126976.00 4125954304.00 6296248832.00 4021103104.00 5145974784.00 5726818304.00 7344199680.00 2503395328.00 4126488832.00 4762464768.00 4196037120.00 3214444032.00 2324263424.00 4093049088.00 2768885504.00 4085276672.00 2633506560.00 5004461568.00 5752423424.00 4250809856.00 1277998976.00 2799687424.00 2309435392.00 1791966336.00 792701376.00 1663957376.00 1737096576.00 1970587136.00 1926885632.00 778800064.00 722077696.00 787289536.00 1005242240.00 3794893056.00 3222145280.00 3245420544.00 3112529408.00 2275742464.00 1342375552.00 olmesartan 6763097.00 omeprazole 23565.00 1296532.00 1976441.00 205159.00 91199.00 oxalate (ethanedioate) 7580621.00 9702119.00 8705918.00 7358769.00 7275122.00 11904269.00 8910874.00 8447960.00 7473938.00 6510348.00 8673201.00 11603706.00 1096052.00 2188135.00 8839638.00 12691063.00 8463585.00 6438495.00 5921554.00 10594445.00 7000269.00 11142032.00 6159534.00 11212912.00 6017198.00 9488795.00 6513534.00 6335405.00 5692698.00 6811614.00 2028211.00 9014147.00 4471701.00 10050327.00 6192969.00 6944541.00 6868457.00 5427009.00 7544878.00 9509071.00 720858.00 6411354.00 7634436.00 10953070.00 5158083.00 7540047.00 7116702.00 4393694.00 7270097.00 7459826.00 8171515.00 781486.00 5437811.00 967064.00 5707425.00 8923909.00 11040216.00 8341565.00 8194722.00 6576966.00 p-cresol sulfate 25489076.00 7139956.00 18156216.00 34095112.00 271727008.00 30238442.00 4423613.00 32227460.00 1438495.00 33891000.00 20936158.00 8613230.00 12712094.00 8132800.00 1405790.00 6773569.00 2906778.00 215711.00 36182416.00 7112105.00 1221316.00 3530418.00 32912144.00 89052080.00 58967536.00 286803.00 374437.00 990453.00 166724944.00 19936582.00 42321264.00 623108.00 171513.00 1705455.00 8117515.00 1072174.00 9854551.00 3473304.00 539181.00 6943518.00 1285984.00 166687488.00 75697224.00 122878736.00 21851130.00 117998024.00 2056943.00 1596144.00 306771136.00 148415120.00 128557584.00 1011026.00 19622220.00 2262743.00 211076576.00 145880240.00 247160384.00 25635090.00 1749725.00 30284418.00 p-cresol-glucuronide 87283.00 390456.00 43714.00 36016.00 78266.00 22533.00 23183.00 30939.00 216178.00 418577.00 353753.00 492158.00 111048.00 174266.00 1839358.00 1536557.00 223265.00 34508.00 316747.00 2063800.00 501024.00 49678.00 palmitate (16:0) 2935386880.00 3710221824.00 3705294336.00 2239376640.00 2746949376.00 3498989056.00 4846254080.00 5288653824.00 3130420992.00 5443397120.00 4128214528.00 2762609664.00 2467511552.00 3935786240.00 2422530816.00 3675144704.00 2992923136.00 2262981120.00 3509090304.00 2664006400.00 2167297792.00 2850523904.00 2882607360.00 4090673664.00 2947889408.00 3298628608.00 3954961664.00 5072182784.00 2096805632.00 2613150720.00 3169328640.00 2905554176.00 2191225344.00 1745885952.00 2865408768.00 2014526592.00 3012384512.00 2246531584.00 2943681536.00 3384457216.00 3545015040.00 1223438464.00 1773107712.00 1680905344.00 1515495424.00 873131200.00 1631379328.00 1353777536.00 2010223232.00 1515320192.00 1020028800.00 877205952.00 790422464.00 1117073536.00 2620770048.00 2815465984.00 2260576512.00 2182860288.00 2300421376.00 1366526976.00 palmitic amide 31052360.00 20088184.00 23680036.00 19291732.00 33927816.00 21589274.00 20401412.00 31619188.00 28368732.00 61868748.00 46112608.00 28892900.00 32966814.00 18818064.00 15391401.00 35285680.00 33091224.00 31760014.00 44535476.00 43048692.00 25066014.00 40200116.00 32758924.00 37839000.00 29733218.00 43223112.00 25283900.00 37276048.00 25240744.00 36617588.00 35180176.00 20070888.00 16999592.00 21455012.00 30110034.00 30453052.00 21305888.00 16177893.00 28846680.00 24237000.00 25212736.00 46682424.00 14596399.00 55720208.00 24567020.00 22419186.00 17270662.00 45322604.00 23020112.00 17020528.00 30879394.00 21116282.00 33642352.00 29247930.00 42628648.00 31123080.00 30011976.00 26300196.00 20198428.00 20590276.00 palmitoleate (16:1n7) 303871072.00 1045570624.00 1340653056.00 264473840.00 261381232.00 1513436160.00 1581620864.00 2004205952.00 667449920.00 1306312064.00 807386240.00 549730432.00 472178912.00 1270393856.00 751188544.00 535750016.00 362700960.00 452040512.00 1125547392.00 487473664.00 588832512.00 383352864.00 699872384.00 1413982080.00 489031232.00 470835488.00 658359424.00 869456704.00 254422224.00 386454272.00 1075586432.00 620681728.00 392151648.00 246856752.00 448348704.00 346706656.00 497663296.00 588128640.00 460159232.00 1189644288.00 951733824.00 82128208.00 252541296.00 247911280.00 127798928.00 45169176.00 225137088.00 227388480.00 375116352.00 179861680.00 54448616.00 81375552.00 137162592.00 105712336.00 339036384.00 469612000.00 391759392.00 521175488.00 171928864.00 135609680.00 palmitoyl ethanolamide 980122.00 984931.00 610096.00 653143.00 762398.00 915011.00 1420500.00 1297581.00 855932.00 1794403.00 828018.00 793237.00 884944.00 1085670.00 885308.00 804716.00 759706.00 624627.00 1153378.00 893021.00 899352.00 730356.00 981077.00 1221267.00 931584.00 1171487.00 939527.00 1730829.00 789771.00 719789.00 801375.00 731841.00 718121.00 622402.00 614362.00 609460.00 798358.00 886308.00 588047.00 1115645.00 893094.00 630073.00 906469.00 700171.00 545257.00 425058.00 459714.00 530719.00 488011.00 551109.00 609418.00 580342.00 563962.00 495751.00 831921.00 702075.00 748736.00 576779.00 510040.00 751064.00 pantothenate 1272506.00 1194546.00 966735.00 1266654.00 4283020.00 744566.00 1470497.00 2206635.00 665189.00 1065953.00 692416.00 1849950.00 599104.00 941272.00 1119037.00 1203009.00 565768.00 985676.00 895600.00 1153666.00 1113777.00 1300839.00 3751686.00 3018246.00 1235914.00 660448.00 933764.00 1219753.00 990532.00 1513070.00 1192874.00 1070795.00 784736.00 544226.00 721285.00 1055187.00 862260.00 1502818.00 1366047.00 1192418.00 687851.00 541810.00 1669830.00 1239328.00 589644.00 509667.00 686231.00 409894.00 1434824.00 955986.00 498308.00 372652.00 1315815.00 399526.00 887775.00 601826.00 1866903.00 1454304.00 1130111.00 544321.00 paraxanthine 412784.00 294866.00 546604.00 2553959.00 237784.00 789984.00 1145079.00 635719.00 1788392.00 335101.00 1300494.00 1562083.00 161800.00 541058.00 479353.00 58983.00 812742.00 723418.00 435740.00 296526.00 128933.00 326280.00 213187.00 1718321.00 87596.00 153797.00 95106.00 64340.00 1516792.00 2237369.00 109321.00 1047610.00 2812699.00 624269.00 880918.00 455173.00 240081.00 205205.00 1075835.00 4476150.00 1512293.00 122387.00 222399.00 274556.00 2287672.00 2660440.00 451571.00 992406.00 94553.00 1054841.00 266638.00 273876.00 1680819.00 pentadecanoate (15:0) 29840512.00 63706848.00 56913608.00 24720060.00 35973384.00 68103304.00 58608988.00 91243264.00 51259356.00 87068848.00 58423000.00 38188024.00 40164684.00 51965560.00 43344392.00 36741440.00 48415020.00 42055152.00 54204160.00 28065304.00 32840842.00 29675180.00 46832304.00 67598320.00 50470376.00 30926564.00 37338352.00 73257976.00 28730750.00 54309804.00 40916208.00 53723276.00 31696288.00 31618114.00 61345884.00 37171928.00 53932380.00 33199550.00 44920636.00 47422288.00 54775968.00 31991598.00 28925956.00 32360408.00 39019768.00 22205164.00 27150430.00 27778142.00 36649232.00 29742226.00 26233622.00 21557090.00 19595364.00 25069440.00 45435208.00 37198816.00 41352920.00 45985000.00 39412180.00 30954116.00 phenol sulfate 15062688.00 43490816.00 33424372.00 13188019.00 11786596.00 58010588.00 9349178.00 44794580.00 17766956.00 11212634.00 44365792.00 95710176.00 11548514.00 12109529.00 65888376.00 28133870.00 6103708.00 42769172.00 22945624.00 78579984.00 8091662.00 19172822.00 780464.00 9915618.00 15196863.00 74369088.00 5640600.00 11514649.00 12549044.00 30858792.00 4624178.00 11975098.00 8352594.00 50955128.00 22665428.00 11264803.00 18798656.00 50033744.00 4265529.00 6865817.00 137690576.00 122431408.00 19121288.00 9030249.00 14034850.00 86036144.00 4444682.00 945706.00 146558336.00 80781416.00 50974556.00 1519981.00 5180353.00 40330632.00 10099398.00 9338184.00 31874326.00 23194108.00 69368728.00 17916312.00 phenyllactate (PLA) 745014.00 545232.00 417070.00 718237.00 345538.00 535200.00 574449.00 646603.00 433273.00 532019.00 918068.00 1528421.00 850798.00 567631.00 595991.00 774564.00 714427.00 736116.00 898062.00 2209605.00 345598.00 753591.00 323656.00 385511.00 526223.00 308272.00 524234.00 971806.00 893466.00 618926.00 381992.00 689004.00 411712.00 357874.00 880830.00 361385.00 888459.00 525015.00 380179.00 442905.00 1665692.00 528886.00 392360.00 218159.00 738882.00 752000.00 2141666.00 1137882.00 1392759.00 264713.00 422132.00 610902.00 1759386.00 435275.00 333751.00 364329.00 637832.00 298951.00 538776.00 576277.00 phosphate 34994840.00 38942280.00 35836048.00 40376476.00 36600248.00 37408672.00 33734536.00 40303448.00 35657712.00 39457920.00 35540256.00 39478080.00 36455640.00 35862040.00 36035364.00 38550692.00 34706384.00 35377928.00 37584668.00 39728828.00 37348600.00 37836352.00 34949260.00 39880540.00 35657096.00 39642992.00 34419068.00 41721692.00 36844896.00 38085340.00 33621552.00 39706216.00 36574088.00 43017588.00 33666496.00 39784316.00 31107596.00 40554532.00 37200628.00 41165204.00 36100508.00 36707008.00 38687448.00 40328032.00 33411024.00 31885200.00 35012880.00 34575772.00 34725796.00 37408240.00 34652192.00 32191628.00 33471432.00 36604428.00 34813736.00 38940380.00 36146152.00 36978444.00 36824792.00 39329240.00 phosphoethanolamine 52358.00 30332.00 68382.00 126354.00 84502.00 47261.00 49423.00 108591.00 46736.00 63668.00 70801.00 78216.00 20310.00 79598.00 76185.00 58027.00 47177.00 112737.00 33283.00 52368.00 97293.00 64142.00 36321.00 76199.00 32132.00 56976.00 58496.00 103274.00 51321.00 51901.00 89242.00 167306.00 116295.00 62001.00 54044.00 114151.00 93252.00 65796.00 52502.00 84462.00 53867.00 49129.00 55809.00 75053.00 52046.00 78541.00 62358.00 51180.00 52505.00 47174.00 59887.00 41269.00 46511.00 81079.00 51231.00 73340.00 61790.00 69521.00 40242.00 92754.00 pipecolate 77855.00 44332.00 42855.00 68168.00 86896.00 138315.00 71754.00 124512.00 30974.00 91232.00 104523.00 68567.00 65504.00 159137.00 73410.00 39606.00 64380.00 50827.00 74421.00 277560.00 58383.00 42979.00 25885.00 75018.00 68200.00 42617.00 147153.00 143238.00 105975.00 85822.00 62273.00 62226.00 91336.00 65140.00 48849.00 131348.00 89434.00 152925.00 59984.00 47850.00 95386.00 161766.00 305734.00 51765.00 126132.00 27625.00 83373.00 56946.00 295880.00 251371.00 75469.00 71931.00 118204.00 26539.00 34432.00 187706.00 64809.00 141077.00 35559.00 115888.00 pregn steroid monosulfate 1563532.00 1448921.00 1244354.00 1845445.00 1714733.00 847228.00 1609059.00 2238994.00 2926362.00 2729694.00 3023894.00 2277857.00 1801409.00 1744259.00 4196395.00 3543463.00 2243617.00 1361009.00 1052418.00 3019204.00 1216612.00 3809084.00 769857.00 4462656.00 549683.00 1678193.00 798880.00 4878223.00 1227950.00 2568776.00 2207183.00 7203926.00 908923.00 2267447.00 4934251.00 2470846.00 3468282.00 1130373.00 2612029.00 997782.00 867863.00 1223476.00 122581.00 3039642.00 3703395.00 1314704.00 674762.00 1472675.00 374130.00 1108524.00 2767813.00 4387220.00 1460274.00 1404019.00 3020858.00 3946087.00 829979.00 3672224.00 1656235.00 5283244.00 pregnanediol-3-glucuronide 55952.00 101062.00 180245.00 186339.00 220103.00 129583.00 91197.00 154741.00 249098.00 62497.00 166601.00 83686.00 80638.00 103557.00 354018.00 96829.00 63839.00 27361.00 96798.00 148500.00 351954.00 2624972.00 27368.00 1259090.00 89752.00 59705.00 76496.00 31900.00 65837.00 83362.00 330302.00 1203220.00 118692.00 86372.00 224669.00 121474.00 106223.00 40466.00 78213.00 33820.00 200376.00 147133.00 87907.00 348609.00 911913.00 63512.00 1008060.00 54758.00 87520.00 55248.00 235414.00 141054.00 113798.00 81631.00 100076.00 37069.00 90092.00 pregnanolone/allopregnanolone sulfate 55198.00 62133.00 972218.00 206779.00 592509.00 37696.00 62534.00 242400.00 343357.00 237006.00 31884.00 91485.00 471414.00 65607.00 68891.00 pregnen-diol disulfate 4176177.00 1702310.00 4205192.00 10706844.00 5762357.00 2518236.00 4414486.00 6827682.00 6270530.00 7187943.00 5493081.00 5412011.00 4297503.00 3309327.00 12487551.00 8220850.00 4565280.00 4483906.00 2319476.00 13819228.00 4902691.00 7581591.00 2260336.00 4780361.00 2452650.00 2672048.00 3029019.00 10391928.00 4425201.00 5678192.00 5003030.00 11719797.00 8051637.00 7265865.00 8598350.00 4153080.00 5396656.00 4937817.00 2892667.00 5183062.00 3323469.00 3170882.00 1213704.00 6964539.00 6117565.00 1763962.00 1616030.00 2999812.00 589779.00 3517680.00 6547553.00 31895880.00 4456892.00 3984610.00 6252043.00 3278729.00 3045344.00 25329740.00 4137629.00 6994076.00 pregnenolone sulfate 556105.00 277813.00 219268.00 502749.00 326574.00 296054.00 470347.00 972759.00 524349.00 585273.00 610224.00 364773.00 326078.00 548812.00 968560.00 594459.00 382131.00 267120.00 204689.00 688152.00 298494.00 1349647.00 108344.00 850811.00 289976.00 136774.00 926915.00 204707.00 693097.00 291262.00 1467241.00 56318.00 552654.00 789831.00 505709.00 835739.00 169619.00 397157.00 184111.00 283795.00 290783.00 813623.00 814451.00 323198.00 92863.00 259043.00 113252.00 223528.00 527479.00 1718332.00 430132.00 414147.00 398095.00 518706.00 257946.00 564192.00 313004.00 1388249.00 proline 7987524.00 8874379.00 7972242.00 3878703.00 6630449.00 6268711.00 7097942.00 6407963.00 6660497.00 7822627.00 12883196.00 7571598.00 9452502.00 7145162.00 5639455.00 10325895.00 13355761.00 6369787.00 10802674.00 8838820.00 8496595.00 6420934.00 6855760.00 6940504.00 5955442.00 8040736.00 5474391.00 10342135.00 8588079.00 7499059.00 9014923.00 7548059.00 4259703.00 3237491.00 6082270.00 6767055.00 10639965.00 4199745.00 11732990.00 5459945.00 10042193.00 10802796.00 4229604.00 8444535.00 7519264.00 5949046.00 6100455.00 12675252.00 14339935.00 4550548.00 8949038.00 7660106.00 6865507.00 9481997.00 6250329.00 8023111.00 13326219.00 11383936.00 8848832.00 24668040.00 propionylglycine 23072.00 54475.00 26629.00 25891.00 28136.00 21819.00 37821.00 49206.00 21773.00 24640.00 42667.00 59574.00 22639.00 88334.00 52324.00 53792.00 39364.00 87421.00 53792.00 57994.00 77728.00 33833.00 28293.00 41073.00 80111.00 32163.00 propyl 4-hydroxybenzoate sulfate 2860691.00 236599.00 245468.00 1348982.00 4249091.00 760356.00 772899.00 2834395.00 99434.00 31247.00 2747526.00 305824.00 20019.00 474652.00 1287655.00 448434.00 2392276.00 2295226.00 321289.00 838260.00 1184250.00 165760.00 1077915.00 1247064.00 4145090.00 265725.00 105371.00 73943.00 46114.00 31587.00 51760.00 42828.00 34409.00 pseudouridine 4597005.00 5669352.00 4702423.00 4197457.00 4611208.00 5595002.00 5480779.00 6192953.00 4676738.00 4964154.00 5501636.00 4867087.00 4443697.00 5218150.00 3950727.00 3329808.00 4457481.00 3826214.00 5839223.00 5590904.00 3583846.00 5674397.00 6177543.00 4714977.00 4556829.00 5834294.00 5366060.00 5151664.00 5277164.00 5425842.00 4371279.00 4097103.00 5690277.00 3921723.00 3311310.00 5434947.00 4864810.00 4098414.00 5355542.00 5358046.00 3103794.00 3234401.00 3228470.00 3117738.00 2954266.00 2197228.00 3613725.00 3829971.00 3060174.00 3447040.00 3339604.00 4408203.00 2224291.00 3178332.00 4029185.00 2433672.00 4155516.00 4012478.00 3011702.00 3886576.00 pyridoxate 519315.00 1065273.00 664788.00 1431380.00 6335618.00 652111.00 1027835.00 1660504.00 638069.00 1597272.00 1156611.00 1499379.00 930860.00 814191.00 1035363.00 584849.00 1155325.00 887797.00 648165.00 986950.00 563431.00 2605058.00 4264433.00 1976106.00 1224650.00 280933.00 1247039.00 725191.00 683400.00 1600294.00 771784.00 814987.00 529709.00 388313.00 921874.00 1005615.00 907759.00 904847.00 1544859.00 1471000.00 400000.00 618187.00 1279948.00 4701444.00 679448.00 1227076.00 2859283.00 706723.00 8690009.00 2323916.00 1031206.00 7544466.00 2710151.00 574363.00 871229.00 764111.00 11354913.00 2218939.00 7152937.00 1148786.00 S-adenosylhomocysteine (SAH) 18453.00 24818.00 25683.00 29131.00 117721.00 20451.00 22639.00 60384.00 31075.00 58510.00 50488.00 30593.00 26658.00 36878.00 40948.00 23298.00 34733.00 150846.00 20835.00 82281.00 25299.00 16104.00 58527.00 24428.00 22403.00 14377.00 20620.00 26795.00 S-methylcysteine 240349.00 214989.00 150571.00 122106.00 143659.00 205570.00 207285.00 143106.00 128542.00 235854.00 233582.00 183035.00 136873.00 146674.00 77864.00 170749.00 291346.00 120391.00 144383.00 850370.00 196261.00 158147.00 172816.00 167622.00 173165.00 147605.00 137955.00 173896.00 98506.00 148433.00 142076.00 138248.00 150967.00 117654.00 150493.00 257392.00 203675.00 90643.00 296533.00 148603.00 76857.00 227689.00 129206.00 124511.00 130225.00 67401.00 95189.00 145339.00 135271.00 279137.00 117370.00 112232.00 88909.00 101804.00 97091.00 213476.00 138523.00 114728.00 278014.00 126225.00 saccharin 172820.00 867956.00 163575.00 4665048.00 16401.00 40791.00 1314825.00 16788020.00 2883628.00 73869.00 2104368.00 386508.00 1226134.00 289144.00 286570.00 27420.00 361111.00 251339.00 1064852.00 1226213.00 165764.00 23209.00 110970.00 236270.00 78932.00 1412551.00 108672.00 94351.00 176590.00 209915.00 21587.00 1450060.00 574528.00 20677.00 110781.00 2956929.00 41395.00 22933.00 sebacate (decanedioate) 319290.00 177552.00 186672.00 211781.00 169187.00 621789.00 127627.00 4186469.00 130193.00 93810.00 755840.00 97034.00 46737.00 264017.00 184317.00 214058.00 200120.00 50737.00 110060.00 222237.00 457281.00 2490443.00 325681.00 209666.00 137278.00 3926318.00 134102.00 415290.00 81253.00 130729.00 168317.00 167364.00 230020.00 67832.00 180597.00 175727.00 70818.00 79507.00 208785.00 102951.00 100292.00 106181.00 55093.00 157338.00 69449.00 46129.00 148147.00 112864.00 56673.00 84849.00 105807.00 54451.00 134642.00 88611.00 119635.00 112156.00 160424.00 215996.00 49386.00 147176.00 stearate (18:0) 1867063168.00 1556803968.00 1449799808.00 1221257856.00 1423041024.00 1277264384.00 1939163264.00 2239784192.00 1636456192.00 2574073344.00 1922252160.00 1321534592.00 1147308544.00 1485237120.00 793662912.00 1668960384.00 1625704704.00 872063488.00 1567039616.00 1362365824.00 1209917440.00 2209852160.00 1280153728.00 1900227456.00 1529564032.00 2417915904.00 2193860864.00 3126105856.00 1181302784.00 1416509184.00 1222756224.00 1466342528.00 1153697792.00 1022241600.00 1425912704.00 1154020608.00 1305296896.00 909170752.00 1660792832.00 1245635200.00 1629743616.00 738908736.00 956035584.00 991114240.00 855012992.00 582487744.00 775100992.00 745680832.00 733866176.00 871953664.00 614648192.00 522090784.00 486903232.00 510502944.00 1462038656.00 1323239936.00 989554240.00 1079487744.00 996984960.00 729072128.00 stearidonate (18:4n3) 856872.00 4845500.00 2608840.00 1528471.00 1856046.00 4297885.00 4954123.00 7273741.00 2043387.00 3629455.00 3540236.00 4040668.00 1671120.00 3249203.00 1487073.00 3626147.00 1780355.00 3655692.00 1881894.00 8764242.00 1331014.00 1656722.00 1079922.00 4576926.00 7728664.00 2196188.00 1510418.00 3084284.00 1130008.00 2001760.00 1894806.00 2961617.00 1951338.00 1712257.00 2064651.00 1611231.00 3947935.00 1562422.00 1398358.00 4369491.00 2901359.00 842951.00 1178410.00 2871984.00 889876.00 501051.00 1195928.00 998076.00 1670679.00 1054710.00 530718.00 574480.00 638070.00 1460283.00 1837724.00 3438592.00 1807501.00 2018634.00 1877208.00 712269.00 suberate (octanedioate) 143933.00 130007.00 108350.00 155977.00 41977.00 268917.00 120487.00 920760.00 94704.00 104027.00 238464.00 85514.00 72329.00 207976.00 180304.00 93998.00 100665.00 80364.00 108850.00 291771.00 350667.00 195802.00 127952.00 119986.00 1769401.00 168065.00 251016.00 79434.00 110884.00 98029.00 83501.00 143108.00 42977.00 69395.00 114693.00 105777.00 100103.00 152377.00 105639.00 106006.00 205752.00 75774.00 87497.00 47975.00 105230.00 96866.00 73687.00 78830.00 127044.00 74794.00 79508.00 104547.00 100876.00 89343.00 149691.00 102154.00 93814.00 110089.00 sucrose 111243.00 80718.00 50020.00 58643.00 28250.00 66455.00 95981.00 51267.00 89725.00 92540.00 35334.00 77179.00 70654.00 32116.00 27447.00 155482.00 67453.00 146248.00 50895.00 21363.00 41707.00 64619.00 43482.00 113976.00 79957.00 49478.00 455524.00 95457.00 1147331.00 42959.00 85115.00 49350.00 115748.00 39086.00 58691.00 189959.00 51640.00 486646.00 2527349.00 314514.00 448783.00 266681.00 1093260.00 2746664.00 1089384.00 381580.00 347513.00 2032492.00 2752491.00 56199.00 887999.00 227843.00 447212.00 2045345.00 315437.00 391676.00 5159094.00 sulfate 27113116.00 57148152.00 32368966.00 25319548.00 41781740.00 32023190.00 35224248.00 45798012.00 33730904.00 28988682.00 30195618.00 34916728.00 33272664.00 36856924.00 32245402.00 27763348.00 30778518.00 30457614.00 35452244.00 35754632.00 27704458.00 42106484.00 23956012.00 31413400.00 30858650.00 23072052.00 28173484.00 27652528.00 27658708.00 25063478.00 24247828.00 21872282.00 23044794.00 19359912.00 25393532.00 24745328.00 23435968.00 31458824.00 26365458.00 38548720.00 31197870.00 18221720.00 25796756.00 31321194.00 26981116.00 20136996.00 24740892.00 23683096.00 32581180.00 22944124.00 24500396.00 22793282.00 14355333.00 20394028.00 22091640.00 22809576.00 30438276.00 34928896.00 22752616.00 26781088.00 taurochenodeoxycholate 467338.00 513431.00 417498.00 185519.00 134577.00 1004521.00 615297.00 217927.00 392807.00 409188.00 314208.00 446301.00 187296.00 157435.00 392214.00 414560.00 215786.00 400939.00 129887.00 335272.00 255445.00 119156.00 163546.00 167952.00 155811.00 590746.00 145825.00 30726.00 173557.00 210638.00 1290332.00 170930.00 672699.00 90844.00 273493.00 3874715.00 464956.00 83327.00 1717991.00 181143.00 74596.00 398501.00 214341.00 1032845.00 1757347.00 65259.00 801170.00 365999.00 562645.00 860705.00 1021708.00 taurocholate 123505.00 531033.00 66051.00 35668.00 45742.00 37505.00 166055.00 144413.00 116776.00 84178.00 83231.00 32472.00 222251.00 23840.00 22890.00 62395.00 59491.00 84935.00 74818.00 642100.00 33046.00 56655.00 456560.00 30649.00 77824.00 389028.00 896831.00 133928.00 32907.00 374754.00 156693.00 166221.00 72479.00 523902.00 439989.00 169256.00 135309.00 49453.00 427347.00 270586.00 taurocholenate sulfate 1445016.00 1552297.00 3226922.00 1880670.00 828209.00 1087187.00 1510729.00 2092968.00 677209.00 800249.00 1951795.00 977009.00 1088966.00 1655865.00 624687.00 946978.00 1755199.00 855074.00 772064.00 639688.00 939641.00 1324961.00 671755.00 480276.00 735963.00 130833.00 1822880.00 581154.00 1615796.00 283037.00 241375.00 858753.00 117420.00 702557.00 905577.00 243154.00 1282856.00 1680569.00 482498.00 486301.00 155902.00 46341.00 298836.00 386421.00 485950.00 182656.00 387251.00 30226.00 126196.00 375450.00 450524.00 1014723.00 1236828.00 101055.00 235284.00 155012.00 2246447.00 1318272.00 108566.00 367633.00 taurodeoxycholate 390631.00 303270.00 78831.00 84084.00 748335.00 135760.00 30550.00 96367.00 89302.00 137881.00 214156.00 371862.00 97269.00 179645.00 16670.00 345641.00 18492.00 26962.00 234783.00 110079.00 714334.00 95083.00 1734926.00 2067547.00 214922.00 46286.00 104214.00 149656.00 143583.00 720919.00 242903.00 104560.00 301153.00 88925.00 339950.00 taurolithocholate 3-sulfate 337581.00 350878.00 2048865.00 784836.00 528850.00 1771587.00 115919.00 239949.00 202940.00 369161.00 451941.00 1111530.00 152926.00 236736.00 266326.00 503210.00 132317.00 64417.00 98125.00 99404.00 73922.00 80761.00 403297.00 186800.00 125614.00 175663.00 361673.00 121035.00 42635.00 48887.00 118774.00 383013.00 507418.00 20678.00 47158.00 106358.00 136105.00 256625.00 136996.00 29505.00 154645.00 322811.00 181060.00 tauroursodeoxycholate 282125.00 11715.00 59983.00 53316.00 62748.00 39708.00 190211.00 30374.00 254642.00 20545.00 27192.00 279907.00 326594.00 64686.00 tetradecanedioate 653903.00 1135404.00 877972.00 908587.00 458295.00 3100858.00 1181194.00 16449780.00 646009.00 662924.00 3262682.00 648554.00 281189.00 570618.00 449179.00 1469328.00 928539.00 223401.00 415374.00 1618931.00 1383856.00 3880818.00 602667.00 992373.00 842388.00 3773525.00 584248.00 2425889.00 247191.00 401522.00 600479.00 1162694.00 1186339.00 222186.00 938147.00 761221.00 378685.00 358720.00 1497014.00 939708.00 780914.00 175764.00 345127.00 435367.00 280885.00 119283.00 340209.00 290747.00 289907.00 191304.00 334369.00 131500.00 540330.00 109693.00 518597.00 360450.00 1068238.00 819600.00 143877.00 149492.00 theophylline 1028024.00 945297.00 2154956.00 61772.00 4681798.00 1268237.00 4671533.00 7975110.00 2313071.00 3284317.00 1313907.00 5532446.00 4417120.00 823582.00 1724400.00 1233467.00 301390.00 2893781.00 3310641.00 1514801.00 1184581.00 461332.00 652503.00 488933.00 3976244.00 158069.00 168997.00 574970.00 57645.00 336473.00 192863.00 2477616.00 3512164.00 17817.00 418671.00 8197658.00 7540214.00 1141612.00 1367445.00 2003857.00 413609.00 459343.00 2221628.00 5113559.00 4316716.00 779743.00 347366.00 632791.00 4844348.00 4925729.00 798149.00 1792399.00 296862.00 1333699.00 411718.00 505398.00 1879086.00 thymol sulfate 1965956.00 18066320.00 48086.00 12923222.00 452419.00 108771.00 1086849.00 146305.00 145032.00 1259344.00 136612.00 14976702.00 6215444.00 184318.00 50545.00 24338712.00 1522999.00 1800637.00 744437.00 8795116.00 167991.00 90716.00 1137444.00 135583.00 44262.00 157760.00 161785.00 99938.00 125938.00 22331352.00 291942.00 42257.00 1055924.00 1558869.00 748994.00 670076.00 25208412.00 1730564.00 2750760.00 1744091.00 933999.00 876650.00 2783082.00 875567.00 256935.00 561238.00 276440.00 95217.00 264442.00 1415920.00 300545.00 211314.00 579829.00 3451918.00 64142.00 735974.00 325062.00 thyroxine 317205.00 382287.00 338835.00 256826.00 415187.00 419205.00 623124.00 708988.00 495737.00 369376.00 534520.00 310293.00 446048.00 779379.00 459007.00 301438.00 425969.00 266982.00 463057.00 314278.00 399753.00 350452.00 317770.00 502659.00 465131.00 622709.00 1100054.00 514180.00 337657.00 368240.00 283051.00 505501.00 296921.00 270823.00 338588.00 491032.00 406549.00 383555.00 306046.00 282188.00 513962.00 215018.00 467836.00 340073.00 336101.00 236812.00 530132.00 222439.00 395753.00 464140.00 319353.00 313162.00 260303.00 308898.00 436103.00 325336.00 335504.00 332506.00 271416.00 422059.00 tricosenoate (23:1) 1064277.00 1196160.00 1066335.00 488860.00 2411604.00 306484.00 1683954.00 890875.00 1588142.00 4780145.00 807895.00 599631.00 1171007.00 3625601.00 2643490.00 1730453.00 659597.00 1238866.00 1187727.00 1058225.00 1524312.00 1584133.00 879802.00 256110.00 888705.00 814619.00 942930.00 4685250.00 592914.00 971660.00 737942.00 1429152.00 479842.00 453247.00 966154.00 385093.00 1486100.00 1085683.00 2018873.00 1467497.00 1375207.00 2962544.00 1288048.00 2470975.00 504238.00 972706.00 384189.00 659677.00 1349337.00 306929.00 875323.00 443539.00 1628721.00 1943180.00 3246498.00 2300117.00 1121240.00 1667251.00 2218560.00 umbelliferone sulfate 29812.00 73292.00 1223131.00 23105.00 23669.00 15997.00 100033.00 22252.00 37528.00 60097.00 19264.00 22327.00 42769.00 65693.00 128194.00 24287.00 20392.00 16590.00 uracil 36179.00 44437.00 34180.00 43574.00 41241.00 43932.00 66933.00 50680.00 39079.00 37847.00 62514.00 41057.00 44182.00 32283.00 31183.00 44422.00 31135.00 36019.00 42493.00 49822.00 64299.00 49567.00 48868.00 33281.00 48042.00 34027.00 39187.00 42071.00 35370.00 33309.00 17127.00 56854.00 29566.00 36067.00 44996.00 38060.00 27752.00 44408.00 33700.00 34663.00 40958.00 31651.00 39418.00 32535.00 54724.00 37250.00 29798.00 32813.00 30804.00 45400.00 33329.00 33662.00 38829.00 39421.00 urate 234673120.00 271025184.00 233831840.00 132104960.00 206208816.00 190225328.00 296367136.00 222831808.00 260026880.00 262619024.00 311963648.00 312887520.00 314802080.00 267866464.00 153836208.00 230864288.00 222519056.00 184789312.00 279114720.00 241557072.00 156545584.00 230991120.00 208888064.00 216084768.00 231056112.00 156462272.00 209179456.00 226467920.00 238084224.00 276763392.00 252490656.00 170323760.00 188012000.00 139339792.00 211566416.00 180125216.00 203943776.00 196684048.00 178003008.00 228637680.00 154175904.00 205666464.00 149871664.00 148344704.00 156390224.00 106598952.00 171443200.00 147356048.00 167980000.00 130142648.00 149555552.00 251253552.00 67738144.00 100052048.00 189698272.00 186599472.00 126273992.00 173915168.00 202815632.00 229609312.00 uridine 7466578.00 7606288.00 5692683.00 7536078.00 5434828.00 7119542.00 8404790.00 8695651.00 8222237.00 7224352.00 8715805.00 8473520.00 6735884.00 7690044.00 5456591.00 7396707.00 9052601.00 6181775.00 5963364.00 8787070.00 9297169.00 11466881.00 6947114.00 7280152.00 5941919.00 7542950.00 4930789.00 8919106.00 5900894.00 6406816.00 5633666.00 7309765.00 7008046.00 5851598.00 6302984.00 6822384.00 6778153.00 6073802.00 7005742.00 5712046.00 7192991.00 3227401.00 5542209.00 4936927.00 5072368.00 3870833.00 4126032.00 4136244.00 5311731.00 4772254.00 5251739.00 5118595.00 3964491.00 4692966.00 5937381.00 6361292.00 5386526.00 4885982.00 6387807.00 6423496.00 ursodeoxycholate 75212.00 748655.00 831842.00 90217.00 224738.00 55985.00 445481.00 526937.00 398671.00 231495.00 79688.00 227799.00 75834.00 65399.00 175859.00 2574134.00 2544885.00 3532222.00 213330.00 2173544.00 9373085.00 490840.00 137765.00 142886.00 1726055.00 7456925.00 214837.00 555793.00 7744040.00 151568.00 520045.00 valsartan 21463672.00 131769056.00 2755414.00 vanillylmandelate (VMA) 138979.00 200154.00 231477.00 95297.00 163681.00 163277.00 241795.00 316498.00 149312.00 105312.00 178740.00 114977.00 124048.00 182629.00 115754.00 116238.00 165812.00 160888.00 218444.00 245141.00 115543.00 210382.00 244325.00 146454.00 188634.00 127208.00 98120.00 158820.00 122884.00 143446.00 70299.00 115459.00 140080.00 128336.00 119575.00 173470.00 158272.00 84552.00 171064.00 200494.00 95263.00 143512.00 95592.00 146737.00 112631.00 67444.00 67564.00 114614.00 109727.00 118001.00 59610.00 159463.00 85214.00 101901.00 103995.00 78307.00 143846.00 121117.00 152064.00 75544.00 xanthine 8059119.00 8911842.00 9746992.00 6466094.00 6624259.00 7023077.00 7745918.00 15957074.00 10893343.00 6982536.00 8906237.00 10037842.00 6784161.00 12964405.00 8973296.00 8951744.00 5219133.00 6412041.00 11088941.00 7181088.00 10428816.00 6109797.00 9342707.00 11813422.00 4724278.00 10086471.00 11600931.00 10983655.00 6332195.00 5821434.00 12084698.00 9418535.00 4841485.00 5856666.00 4663627.00 11825836.00 9280852.00 6072369.00 9605712.00 7500647.00 7454954.00 6349776.00 5064968.00 6994163.00 3951007.00 4606258.00 5908394.00 4278545.00 5270988.00 5565844.00 4561829.00 5480666.00 4396636.00 4676578.00 5352946.00 7061597.00 7008955.00 4014589.00 4206553.00 7782247.00 xanthosine 31975.00 31228.00 42588.00 41806.00 35665.00 27410.00 40935.00 34278.00 29568.00 30529.00 32657.00 29990.00 29517.00 26618.00 30053.00 27105.00 37845.00 39411.00 33877.00 41688.00 34967.00 30147.00 28858.00 63945.00 33296.00 38421.00 27084.00 34603.00 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID HMDB CAS PLATFORM 1,2,3-benzenetriol sulfate (2) 1709 204.9812 LC/MS Neg 1,3,7-trimethylurate 1985 209.068 79437 C16361 HMDB02123 5415-44-1 LC/MS Neg 1,3-dimethylurate 1671.4 195.0524 70346 HMDB01857 944-73-0 LC/MS Neg 1,5-anhydroglucitol (1,5-AG) 802 163.0612 64960 C07326 HMDB02712 154-58-5 LC/MS Neg 1,7-dimethylurate 1578.6 195.0524 91611 C16356 HMDB11103 33868-03-0 LC/MS Neg 1-(1-enyl-stearoyl)-GPE (P-18:0) 6500 464.3146 LC/MS Neg 1-arachidonoyl-GPI (20:4) 5482 619.2889 HMDB61690 LC/MS Neg 1-arachidonylglycerol (20:4) 6450 303.2329 5282281 C13857 HMDB11572 35474-99-8 LC/MS Neg 1-dihomo-linolenylglycerol (20:3) 6220 305.2486 LC/MS Neg 1-dihomo-linoleoylglycerol (20:2) 6800 307.2642 LC/MS Neg 1-docosahexaenoylglycerol (22:6) 6150 309.2224 HMDB11587 LC/MS Neg 1-hydroxy-2-naphthalenecarboxylate 3930 187.0401 6844 C03203 86-48-6 LC/MS Neg 1-linolenoylglycerol (18:3) 6214 277.2173 53480978 HMDB11569 LC/MS Neg 1-linoleoyl-GPA (18:2) 5483 433.2361 HMDB07856 LC/MS Neg 1-linoleoyl-GPI (18:2) 5494 595.2889 LC/MS Neg 1-linoleoylglycerol (18:2) 6477 279.2329 5283469 2277-28-3 LC/MS Neg 1-methylhistidine 1227 168.0779 92105 C01152 HMDB00001 332-80-9 LC/MS Neg 1-methylurate 1099 181.0367 69726 C16359 HMDB03099 708-79-2 LC/MS Neg 1-methylxanthine 1568.8 165.0418 80220 C16358 HMDB10738 6136-37-4 LC/MS Neg 1-myristoylglycerol (14:0) 6353.3 227.2016 79050 C01885 HMDB11561 75685-84-6 LC/MS Neg 1-oleoyl-GPA (18:1) 5615 435.2517 5497152 325465-93-8 LC/MS Neg 1-oleoyl-GPI (18:1) 5599 597.3045 LC/MS Neg 1-oleoylglycerol (18:1) 6500 281.2486 5283468 HMDB11567 111-03-5 LC/MS Neg 1-palmitoleoylglycerol (16:1) 6094 253.2173 LC/MS Neg 1-palmitoyl-GPA (16:0) 5600 409.2361 6419701 C04036 HMDB00327 17618-08-5 LC/MS Neg 1-palmitoyl-GPG (16:0) 5570 483.2728 3300276 LC/MS Neg 1-palmitoyl-GPI (16:0) 5564 571.2889 HMDB61695 LC/MS Neg 1-palmitoylglycerol (16:0) 6400 255.2329 14900 HMDB31074 542-44-9 LC/MS Neg 1-stearoyl-GPI (18:0) 5794.3 599.3202 HMDB61696 796963-93-4 LC/MS Neg 10-heptadecenoate (17:1n7) 5555 267.233 5312435 HMDB60038 29743-97-3 LC/MS Neg 10-nonadecenoate (19:1n9) 5780 295.2643 5312513 HMDB13622 73033-09-7 LC/MS Neg 10-undecenoate (11:1n1) 5085.8 183.1391 1333-28-4 LC/MS Neg 12,13-DiHOME 5137 313.2384 10236635 C14829 HMDB04705 263399-35-5 LC/MS Neg 12-HETE 5326 319.2279 5312983 HMDB06111 71030-37-0;73837-14-6 LC/MS Neg 13-HODE + 9-HODE 5275 295.2283 43013 LC/MS Neg 13-methylmyristate 5499 241.2173 151014 2485-71-4 LC/MS Neg 15-methylpalmitate 5695 269.2487 17903417 LC/MS Neg 16-hydroxypalmitate 5236.2 271.2279 10466 C18218 HMDB06294 506-13-8 LC/MS Neg 16a-hydroxy DHEA 3-sulfate 4240 383.1534 LC/MS Neg 17-methylstearate 5993 297.2799 3083779 2724-59-6 LC/MS Neg 17alpha-hydroxypregnenolone sulfate 4800 411.1847 152971 HMDB00416 28901-70-4 LC/MS Neg 2'-deoxyuridine 1586 111.02 13712 C00526 HMDB00012 951-78-0 LC/MS Neg 2-aminoadipate 639.2 160.0615 469 C00956 HMDB00510 542-32-5;1118-90-7 LC/MS Neg 2-aminobutyrate 732 102.0561 439691 C02261 HMDB00650 1492-24-6 LC/MS Neg 2-aminophenol sulfate 1677 188.0023 181670 HMDB61116 LC/MS Neg 2-arachidonoylglycerol (20:4) 6170 303.2329 5282280 C13856 HMDB04666 53847-30-6 LC/MS Neg 2-hydroxy-3-methylvalerate 1800 131.0714 164623 HMDB00317 488-15-3 LC/MS Neg 2-hydroxyacetaminophen sulfate 1674 246.0078 LC/MS Neg 2-hydroxydecanoate 4840 187.134 21488 5393-81-7 LC/MS Neg 2-hydroxyhippurate (salicylurate) 2184 194.0459 10253 C07588 HMDB00840 487-54-7 LC/MS Neg 2-hydroxyoctanoate 3736.8 159.1027 94180 HMDB02264 617-73-2 LC/MS Neg 2-hydroxypalmitate 5511.2 271.2279 92836 HMDB31057 764-67-0 LC/MS Neg 2-hydroxystearate 5695 299.2592 69417 C03045 629-22-1 LC/MS Neg 2-linoleoylglycerol (18:2) 6250 279.2329 5365676 HMDB11538 3443-82-1 LC/MS Neg 2-methoxyacetaminophen glucuronide 1633 356.0987 LC/MS Neg 2-methoxyacetaminophen sulfate 1949 260.0234 LC/MS Neg 2-methoxyresorcinol sulfate 1863 218.9969 1446269-78-8 LC/MS Neg 2-methylcitrate/homocitrate 575 205.0354 LC/MS Neg 2-oleoylglycerol (18:1) 6300 281.2486 5319879 3443-84-3 LC/MS Neg 2-palmitoleoylglycerol (16:1) 6016 253.2173 LC/MS Neg 2-palmitoylglycerol (16:0) 6300 255.2329 123409 HMDB11533 23470-00-0 LC/MS Neg 2-stearoyl-GPE (18:0) 6350 480.3096 LC/MS Neg 21-hydroxypregnenolone disulfate 3935 245.0671 134595 C05485 HMDB04026 1164-98-3 LC/MS Neg 3,7-dimethylurate 1418.2 195.0524 83126 C16360 HMDB01982 13087-49-5 LC/MS Neg 3-(4-hydroxyphenyl)lactate 1379 181.0506 9378 C03672 HMDB00755 6482-98-0 LC/MS Neg 3-(N-acetyl-L-cystein-S-yl) acetaminophen 2094 311.0707 83967 52372-86-8 LC/MS Neg 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) 2840 239.0925 123979 HMDB61112 86879-39-2 LC/MS Neg 3-hydroxydecanoate 4634.7 187.134 26612 HMDB02203 5561-87-5 LC/MS Neg 3-hydroxyhexanoate 1725 131.0714 151492 10191-24-9 LC/MS Neg 3-hydroxyhippurate 1687 194.0459 450268 HMDB06116 1637-75-8 LC/MS Neg 3-hydroxylaurate 5175 215.1653 94216 HMDB00387 53941-38-1 LC/MS Neg 3-hydroxymyristate 5335 243.1966 16064 3422-31-9 LC/MS Neg 3-hydroxyoctanoate 3446 159.1027 26613 HMDB01954 88930-08-9 LC/MS Neg 3-hydroxypyridine sulfate 1595.5 173.9867 1955-23-3 LC/MS Neg 3-hydroxysebacate 1282.1 217.1081 3017884 HMDB00350 73141-46-5 LC/MS Neg 3-indoxyl sulfate 2222.2 212.0023 10258 HMDB00682 2642-37-7 LC/MS Neg 3-methoxycatechol sulfate (2) 2200 218.9969 LC/MS Neg 3-methyl catechol sulfate (1) 2790 203.002 LC/MS Neg 3-methyl-2-oxobutyrate 1465 115.0401 49 C00141 HMDB00019 3715-29-5 LC/MS Neg 3-methyl-2-oxovalerate 2064.2 129.0557 47 C00671 HMDB03736 1460-34-0;51829-07-3 LC/MS Neg 3-methylhistidine 906.3 168.0779 64969 C01152 HMDB00479 368-16-1 LC/MS Neg 3-methylxanthine 1700 165.0418 70639 C16357 HMDB01886 1076-22-8 LC/MS Neg 3-phenylpropionate (hydrocinnamate) 2860 149.0608 107 C05629 HMDB00764 501-52-0 LC/MS Neg 3b-hydroxy-5-cholenoic acid 5205 373.2748 92997 HMDB00308 5255-17-4 LC/MS Neg 4-acetamidobutanoate 893.7 144.0666 18189 C02946 HMDB03681 3025-96-5 LC/MS Neg 4-acetamidophenol 2173.7 150.0561 1983 C06804 HMDB01859 103-90-2 LC/MS Neg 4-acetamidophenylglucuronide 1400 326.0881 83944 HMDB10316 120595-80-4 LC/MS Neg 4-acetaminophen sulfate 1792 230.0129 83939 C06804 HMDB59911 10066-90-7;32113-41-0 LC/MS Neg 4-allylphenol sulfate 3805 213.0227 LC/MS Neg 4-androsten-3alpha,17alpha-diol monosulfate (2) 4712 369.1741 LC/MS Neg 4-androsten-3alpha,17alpha-diol monosulfate (3) 5180 369.1741 LC/MS Neg 4-androsten-3beta,17beta-diol disulfate (1) 3740 224.0618 10634 C04295 HMDB03818 LC/MS Neg 4-androsten-3beta,17beta-diol disulfate (2) 4065 224.0624 10634 C04295 HMDB03818 LC/MS Neg 4-androsten-3beta,17beta-diol monosulfate (1) 4500 369.1741 HMDB03818 521-17-5 LC/MS Neg 4-androsten-3beta,17beta-diol monosulfate (2) 4500 369.1741 LC/MS Neg 4-ethylphenylsulfate 3580 201.0227 C13637 123-07-9 LC/MS Neg 4-hydroxychlorothalonil 4427 244.9082 34217 28343-61-5 LC/MS Neg 4-hydroxyhippurate 1475 194.0459 151012 HMDB13678 2482-25-9 LC/MS Neg 4-hydroxyphenylacetate 1361.1 151.0401 127 C00642 HMDB00020 156-38-7 LC/MS Neg 4-hydroxyphenylpyruvate 1690.1 179.035 979 C01179 HMDB00707 156-39-8 LC/MS Neg 4-methyl-2-oxopentanoate 2170 129.0557 70 C00233 HMDB00695 816-66-0 LC/MS Neg 4-methylcatechol sulfate 2665 203.002 LC/MS Neg 4-vinylphenol sulfate 3320 199.0071 6426766 C05627 HMDB04072 2628-17-3 LC/MS Neg 5,6-dihydrothymine 1637.8 127.0513 93556 C00906 HMDB00079 696-04-8 LC/MS Neg 5-bromotryptophan 3525 280.9931 96735 LC/MS Neg 5-dodecenoate (12:1n7) 5224 197.1547 5312378 HMDB00529 2430-94-6 LC/MS Neg 5-hydroxyhexanoate 1267 131.0714 170748 HMDB00525 44843-89-2 LC/MS Neg 5-methyluridine (ribothymidine) 1778.1 257.0779 445408 HMDB00884 1463-10-1 LC/MS Neg 5-oxoproline 738.5 128.0353 7405 C01879 HMDB00267 98-79-3 LC/MS Neg 5alpha-androstan-3alpha,17beta-diol disulfate 4275 225.0697 LC/MS Neg 5alpha-androstan-3alpha,17beta-diol monosulfate (1) 4925 371.1898 LC/MS Neg 5alpha-androstan-3alpha,17beta-diol monosulfate (2) 5080 371.1898 LC/MS Neg 5alpha-androstan-3beta,17alpha-diol disulfate 4215 225.0697 LC/MS Neg 5alpha-androstan-3beta,17beta-diol disulfate 3880 225.0697 242332 C12525 HMDB00493 571-20-0 LC/MS Neg 5alpha-androstan-3beta,17beta-diol monosulfate (2) 4685 371.1898 LC/MS Neg 5alpha-pregnan-3(alpha or beta),20beta-diol disulfate 4310 239.0853 5127902 LC/MS Neg 5alpha-pregnan-3beta,20alpha-diol disulfate 3962 239.0853 LC/MS Neg 5alpha-pregnan-3beta,20alpha-diol monosulfate (2) 5060 399.2211 LC/MS Neg 5alpha-pregnan-3beta,20beta-diol monosulfate (1) 5180 399.2211 LC/MS Neg 6-hydroxyindole sulfate 2498 212.0023 LC/MS Neg 6-oxopiperidine-2-carboxylic acid 964.5 142.051 3014237 34622-39-4 LC/MS Neg 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) 5288.1 429.301 3081085 C17337 HMDB12458 115538-85-7 LC/MS Neg 7-methylurate 1138 181.0367 69160 612-37-3 LC/MS Neg 9,10-DiHOME 5180 313.2384 9966640 C14828 HMDB04704 263399-34-4 LC/MS Neg 9-hydroxystearate 5384 299.2592 9570127 25498-28-6 LC/MS Neg acesulfame 1581 161.9867 55589-62-3 LC/MS Neg acisoga 2297 183.1139 129397 106692-36-8 LC/MS Neg aconitate [cis or trans] 580 173.0092 C00417 HMDB00072 LC/MS Neg adrenate (22:4n6) 5678 331.2643 5497181 C16527 HMDB02226 2091-25-0 LC/MS Neg alpha-hydroxycaproate 1920 131.0714 99824 HMDB01624 6064-63-7 LC/MS Neg alpha-hydroxyisocaproate 1840 131.0714 83697 C03264 HMDB00746 10303-64-7 LC/MS Neg alpha-hydroxyisovalerate 1126 117.0557 99823 HMDB00407 600-37-3 LC/MS Neg alpha-ketobutyrate 949.2 101.0244 58 C00109 HMDB00005 600-18-0 LC/MS Neg andro steroid monosulfate (1) 3871 383.1534 C04555 HMDB02759 LC/MS Neg androsterone sulfate 5022 369.1741 159663 HMDB02759 2479-86-9 LC/MS Neg arachidate (20:0) 6295 311.2956 10467 C06425 HMDB02212 506-30-9 LC/MS Neg arachidonate (20:4n6) 5535 303.233 444899 C00219 HMDB01043 506-32-1 LC/MS Neg aspartate 640 132.0302 5960 C00049 HMDB00191 56-84-8 LC/MS Neg azelate (nonanedioate) 1276 187.0976 2266 C08261 HMDB00784 123-99-9 LC/MS Neg benzoate 1750 121.0295 243 C00180 HMDB01870 65-85-0 LC/MS Neg beta-hydroxyisovalerate 1027 117.0557 69362 HMDB00754 625-08-1 LC/MS Neg bilirubin (E,E) 4294 583.2562 5315454 114-25-0 LC/MS Neg bilirubin (Z,Z) 4796 583.2562 5280352 C00486 HMDB00054 635-65-4 LC/MS Neg biliverdin 4695.6 581.2406 5353439 C00500 HMDB01008 55482-27-4;55482-27-4 LC/MS Neg butyrylglycine 1470 144.0666 88412 HMDB00808 20208-73-5 LC/MS Neg C-glycosyltryptophan 1777 365.1354 10981970 180509-18-6 LC/MS Neg caprate (10:0) 5090.7 171.1391 2969 C01571 HMDB00511 112-37-8 LC/MS Neg caproate (6:0) 2713.7 115.0765 8892 C01585 HMDB00535 142-62-1 LC/MS Neg caprylate (8:0) 4362 143.1078 379 C06423 HMDB00482 124-07-2 LC/MS Neg catechol sulfate 1906 188.9863 3083879 C00090 HMDB59724 4918-96-1 LC/MS Neg celecoxib 5283 380.0686 2662 C07589 HMDB05014 169590-42-5 LC/MS Neg chenodeoxycholate 5264 391.2854 10133 C02528 HMDB00518 474-24-9;474-25-9 LC/MS Neg cinnamoylglycine 3127 204.0666 709625 HMDB11621 16534-24-0 LC/MS Neg citrate 582 191.0197 311 C00158 HMDB00094 77-92-9 LC/MS Neg cortisol 4713.2 361.202 5754 C00735 HMDB00063 50-23-7 LC/MS Neg cortisone 4572.5 359.1864 222786 C00762 HMDB02802 53-06-5 LC/MS Neg cysteine s-sulfate 640.9 199.9693 115015 C05824 HMDB00731 1637-71-4 LC/MS Neg cytidine 1325 242.0782 6175 C00475 HMDB00089 65-46-3 LC/MS Neg dehydroisoandrosterone sulfate (DHEA-S) 4745 367.1585 12594 C04555 HMDB01032 651-48-9 LC/MS Neg deoxycholate 5294 391.2854 222528 C04483 HMDB00626 83-44-3 LC/MS Neg dihomo-linoleate (20:2n6) 5730 307.2643 6439848 C16525 HMDB05060 2091-39-6 LC/MS Neg dihomo-linolenate (20:3n3 or n6) 5596 305.2486 5280581 C03242 HMDB02925 17046-59-2 LC/MS Neg dihydroferulic acid 1928 195.0663 14340 1135-23-5 LC/MS Neg docosadienoate (22:2n6) 6034 335.2956 5282807 C16533 HMDB61714 7370-49-2 LC/MS Neg docosahexaenoate (DHA; 22:6n3) 5525 327.233 445580 C06429 HMDB02183 6217-54-5 LC/MS Neg docosapentaenoate (n3 DPA; 22:5n3) 5571 329.2486 6441454 C16513 HMDB01976 2234-74-4 LC/MS Neg docosapentaenoate (n6 DPA; 22:5n6) 5624.5 329.2486 6441454 C16513 HMDB01976 25182-74-5 LC/MS Neg docosatrienoate (22:3n3) 5823 333.2799 5312556 C16534 HMDB02823 59708-86-0 LC/MS Neg dodecanedioate 2990 229.1445 12736 C02678 HMDB00623 693-23-2 LC/MS Neg dopamine sulfate (2) 1556.2 232.0285 LC/MS Neg DSGEGDFXAEGGGVR 2535 731.3168 LC/MS Neg eicosanodioate 5200.9 341.2697 75502 2424-92-2 LC/MS Neg eicosapentaenoate (EPA; 20:5n3) 5450 301.2173 446284 C06428 HMDB01999 10-2005-9;10417-94-4 LC/MS Neg eicosenoate (20:1) 5950 309.2799 5282768 HMDB02231 LC/MS Neg epiandrosterone sulfate 4855 369.1741 C07635 HMDB00365 22229-22-7 LC/MS Neg erucate (22:1n9) 6355.6 337.3112 5281116 C08316 HMDB02068 112-86-7 LC/MS Neg ethyl glucuronide 793 221.0667 152226 17685-04-0 LC/MS Neg etiocholanolone glucuronide 4915 465.2494 9/3/2002 LC/MS Neg eugenol sulfate 3782 243.0333 180632 95480-60-7 LC/MS Neg gamma-CEHC 3843 263.1289 133098 HMDB01931 178167-75-4 LC/MS Neg gamma-CEHC glucuronide 2500 439.161 LC/MS Neg gamma-glutamylisoleucine 1635 259.1299 14253342 HMDB11170 LC/MS Neg gamma-glutamylmethionine 1268 277.0864 7009567 HMDB29155 17663-87-5 LC/MS Neg gamma-glutamyltryptophan 1960 332.1252 3989307 HMDB29160 66471-20-3 LC/MS Neg gamma-glutamyltyrosine 1240 309.1092 94340 HMDB11741 7432-23-7 LC/MS Neg glycerol 758 91.0401 753 C00116 HMDB00131 56-81-5 LC/MS Neg glycerophosphoinositol 630 333.0592 16824-65-0 LC/MS Neg glycochenodeoxycholate 5236.1 448.3068 12544 C05466 HMDB00637 16564-43-5 LC/MS Neg glycochenodeoxycholate glucuronide (1) 4806 311.6658 LC/MS Neg glycochenodeoxycholate glucuronide (2) 4927 311.6658 LC/MS Neg glycochenodeoxycholate sulfate 4820 263.6282 LC/MS Neg glycocholate 5163 464.3018 10140 C01921 HMDB00138 475-31-0;863-57-0 LC/MS Neg glycocholenate sulfate 4750 254.6229 LC/MS Neg glycodeoxycholate 5281 448.3068 3035026 C05464 HMDB00631 360-65-6 LC/MS Neg glycodeoxycholate sulfate 4875 263.6282 LC/MS Neg glycohyocholate 5020 464.3018 LC/MS Neg glycolithocholate 5357.1 432.3119 115245 C15557 HMDB00698 474-74-8 LC/MS Neg glycolithocholate sulfate 5011 255.6307 72222 C11301 HMDB02639 15324-64-8 LC/MS Neg glycoursodeoxycholate 5033 448.3068 12310288 HMDB00708 64480-66-6 LC/MS Neg guanosine 1662 282.0844 6802 C00387 HMDB00133 118-00-3 LC/MS Neg hexadecanedioate 4615 285.2071 10459 C19615 HMDB00672 505-54-4 LC/MS Neg hippurate 2106.9 178.051 464 C01586 HMDB00714 495-69-2 LC/MS Neg homocitrulline 789.1 188.1041 65072 C02427 HMDB00679 1190-49-4 LC/MS Neg hydrochlorothiazide 2046 295.9572 3639 C07041 HMDB01928 58-93-5 LC/MS Neg hydroquinone sulfate 1395 188.9863 161220 C00530 HMDB02434 123-31-9 LC/MS Neg hypoxanthine 1291.2 135.0312 790 C00262 HMDB00157 68-94-0 LC/MS Neg I-urobilinogen 4190 591.3188 26818 C05790 HMDB04157 14684-37-8 LC/MS Neg ibuprofen 4925 205.1234 3672 D00126 HMDB01925 15687-27-1 LC/MS Neg indoleacetate 2200 174.0561 802 C00954 HMDB00197 6505-45-9 LC/MS Neg indolelactate 2286 204.0666 92904 C02043 HMDB00671 832-97-3 LC/MS Neg inosine 1602.1 267.0735 6021 C00294 HMDB00195 58-63-9 LC/MS Neg isobutyrylglycine 1420 144.0666 10855600 HMDB00730 15926-18-8 LC/MS Neg isoeugenol sulfate 3893 243.0333 LC/MS Neg isovalerate 1564 101.0608 10430 C08262 HMDB00718 503-74-2 LC/MS Neg isovalerylglycine 1950 158.0823 546304 HMDB00678 16284-60-9 LC/MS Neg lactate 681.6 89.0244 612 C00186 HMDB00190 79-33-4 LC/MS Neg laurate (12:0) 5300 199.1704 3893 C02679 HMDB00638 143-07-7 LC/MS Neg linoleate (18:2n6) 5535 279.233 5280450 C01595 HMDB00673 60-33-3 LC/MS Neg linolenate [alpha or gamma; (18:3n3 or 6)] 5450 277.2173 5280934 C06426 HMDB03073 LC/MS Neg linoleoyl ethanolamide 6150 322.2752 5283446 HMDB12252 68171-52-8 LC/MS Neg malate 615.6 133.0143 525 C00149 HMDB00156 6915-15-7 LC/MS Neg margarate (17:0) 5731 269.2486 10465 HMDB02259 506-12-7 LC/MS Neg mead acid (20:3n9) 5650 305.2486 5312531 HMDB10378 20590-32-3 LC/MS Neg methyl glucopyranoside (alpha + beta) 1070 193.0718 LC/MS Neg methyl-4-hydroxybenzoate sulfate 2873 230.9969 LC/MS Neg myristate (14:0) 5440 227.2017 11005 C06424 HMDB00806 544-63-8 LC/MS Neg myristoleate (14:1n5) 5346.9 225.186 5281119 C08322 HMDB02000 544-64-9 LC/MS Neg N-(2-furoyl)glycine 1525.8 168.0302 21863 HMDB00439 5657-19-2;5657-19-2 LC/MS Neg N-acetyl-beta-alanine 773 130.051 76406 C01073 3025-95-4 LC/MS Neg N-acetylcitrulline 940 216.099 656979 C15532 HMDB00856 33965-42-3 LC/MS Neg N-acetylglutamine 771 187.0724 182230 C02716 HMDB06029 2490-97-3 LC/MS Neg N-acetylglycine 731 116.0353 10972 HMDB00532 543-24-8 LC/MS Neg N-acetylhistidine 900 196.0728 75619 C02997 HMDB32055 39145-52-3 LC/MS Neg N-acetylisoleucine 2325 172.0979 2802421 3077-46-1 LC/MS Neg N-acetylleucine 2400 172.0979 70912 C02710 HMDB11756 1188-21-2 LC/MS Neg N-acetylmethionine 1787 190.0543 448580 C02712 HMDB11745 65-82-7 LC/MS Neg N-acetylphenylalanine 2597 206.0823 74839 C03519 HMDB00512 2018-61-3 LC/MS Neg N-acetyltaurine 800 166.018 159864 LC/MS Neg N-acetyltryptophan 2630 245.0932 700653 C03137 HMDB13713 1218-34-4 LC/MS Neg N-acetyltyrosine 1680 222.0772 68310 HMDB00866 537-55-3 LC/MS Neg N-acetylvaline 1704 158.0823 66789 HMDB11757 96-81-1 LC/MS Neg N-formylmethionine 1543.8 176.0387 439750 C03145 HMDB01015 4289-98-9 LC/MS Neg N-formylphenylalanine 2400 192.0666 759256 13200-85-6 LC/MS Neg N-linoleoylglycine 5510 336.2544 6433346 3/6/1964 LC/MS Neg N-oleoyltaurine 5610 388.2527 6437033 52514-04-2 LC/MS Neg N-palmitoylglycine 5580 312.2544 151008 2441-41-0 LC/MS Neg N6-acetyllysine 1059 187.1088 92832 C02727 HMDB00206 692-04-6 LC/MS Neg N6-carbamoylthreonyladenosine 2164 411.127 161466 HMDB41623 24719-82-2 LC/MS Neg N6-succinyladenosine 980 382.1004 HMDB00912 4542-23-8 LC/MS Neg nonadecanoate (19:0) 6068 297.2799 12591 C16535 HMDB00772 646-30-0 LC/MS Neg o-cresol sulfate 2796 187.0071 11615528 LC/MS Neg O-methylcatechol sulfate 2344 203.002 22473 LC/MS Neg O-sulfo-L-tyrosine 990 260.0234 514186 LC/MS Neg octadecanedioate 5043 313.2384 70095 HMDB00782 871-70-5 LC/MS Neg oleate/vaccenate (18:1) 5655 281.2486 LC/MS Neg olmesartan 3747 445.1994 158781 D05246 HMDB14420 144689-24-7 LC/MS Neg omeprazole 4673 344.1074 4594 C07324 HMDB01913 73590-58-6 LC/MS Neg oxalate (ethanedioate) 603 88.988 971 C00209 HMDB02329 144-62-7 LC/MS Neg p-cresol sulfate 2890 187.0071 4615423 C01468 HMDB11635 3233-57-7 LC/MS Neg p-cresol-glucuronide 2420 283.0823 154035 HMDB11686 17680-99-8 LC/MS Neg palmitate (16:0) 5618 255.233 985 C00249 HMDB00220 57-10-3 LC/MS Neg palmitic amide 6690 254.2489 69421 629-54-9 LC/MS Neg palmitoleate (16:1n7) 5475 253.2173 445638 C08362 HMDB03229 373-49-9 LC/MS Neg palmitoyl ethanolamide 6300 298.2752 4671 C16512 HMDB02100 544-31-0 LC/MS Neg pantothenate 1498.7 218.1034 6613 C00864 HMDB00210 137-08-6 LC/MS Neg paraxanthine 2279 179.0575 4687 C13747 HMDB01860 611-59-6 LC/MS Neg pentadecanoate (15:0) 5521 241.2173 13849 C16537 HMDB00826 1002-84-2;10002-84-2 LC/MS Neg phenol sulfate 2156 172.9914 74426 C02180 HMDB60015 937-34-8 LC/MS Neg phenyllactate (PLA) 2208 165.0557 3848 C05607 HMDB00779 828-01-3 LC/MS Neg phosphate 608 96.9696 1061 C00009 HMDB01429 7664-38-2 LC/MS Neg phosphoethanolamine 638 140.0118 1015 C00346 HMDB00224 1071-23-4 LC/MS Neg pipecolate 1050 128.0717 849 C00408 HMDB00070 4043-87-2 LC/MS Neg pregn steroid monosulfate 5000 397.2054 1247-64-9 LC/MS Neg pregnanediol-3-glucuronide 5145 495.2963 123796 1852-49-9 LC/MS Neg pregnanolone/allopregnanolone sulfate 5160 397.2054 LC/MS Neg pregnen-diol disulfate 3868 238.0775 LC/MS Neg pregnenolone sulfate 5100 395.1898 105074 HMDB00774 1247-64-9 LC/MS Neg proline 778 114.0561 145742 C00148 HMDB00162 147-85-3 LC/MS Neg propionylglycine 960 130.051 98681 HMDB00783 21709-90-0 LC/MS Neg propyl 4-hydroxybenzoate sulfate 3971 259.0282 162338-10-5 LC/MS Neg pseudouridine 1100 243.0623 15047 C02067 HMDB00767 1445-07-4 LC/MS Neg pyridoxate 2185 182.0459 6723 C00847 HMDB00017 82-82-6 LC/MS Neg S-adenosylhomocysteine (SAH) 1832.4 383.1143 439155 C00021 HMDB00939 979-92-0 LC/MS Neg S-methylcysteine 880 134.0281 24417 HMDB02108 1187-84-4 LC/MS Neg saccharin 1999.7 181.9917 5143 D01085 HMDB29723 81-07-2 LC/MS Neg sebacate (decanedioate) 1788 201.1132 5192 C08277 HMDB00792 111-20-6 LC/MS Neg stearate (18:0) 5872 283.2643 5281 C01530 HMDB00827 57-11-4 LC/MS Neg stearidonate (18:4n3) 5395 275.2017 5312508 C16300 HMDB06547 111174-40-4 LC/MS Neg suberate (octanedioate) 804.3 173.0819 10457 C08278 HMDB00893 505-48-6 LC/MS Neg sucrose 865 341.1089 5988 C00089 HMDB00258 57-50-1 LC/MS Neg sulfate 616 96.9601 1118 C00059 HMDB01448 14808-79-8 LC/MS Neg taurochenodeoxycholate 5250 498.2895 387316 C05465 HMDB00951 6009-98-9 LC/MS Neg taurocholate 5150 514.2844 6675 C05122 HMDB00036 145-42-6 LC/MS Neg taurocholenate sulfate 4750 279.6142 LC/MS Neg taurodeoxycholate 5257.4 498.2895 2733768 C05463 HMDB00896 207737-97-1 LC/MS Neg taurolithocholate 3-sulfate 5026.7 280.6221 440071 C03642 HMDB02580 64936-83-0 LC/MS Neg tauroursodeoxycholate 5025 498.2895 9848818 HMDB00874 14605-22-2 LC/MS Neg tetradecanedioate 4000 257.1758 13185 HMDB00872 821-38-5 LC/MS Neg theophylline 2356.9 179.0575 2153 C07130 HMDB01889 58-55-9 LC/MS Neg thymol sulfate 4410 229.054 C09908 HMDB01878 89-83-8 LC/MS Neg thyroxine 4808 775.6794 5819 C01829 HMDB01918 51-48-9 LC/MS Neg tricosenoate (23:1) 6400 351.3269 543855 LC/MS Neg umbelliferone sulfate 2442.8 240.9812 129659 69526-88-1 LC/MS Neg uracil 1086 111.02 1174 C00106 HMDB00300 66-22-8 LC/MS Neg urate 757.1 167.0211 1175 C00366 HMDB00289 69-93-2;120K5305 LC/MS Neg uridine 1457.6 243.0623 6029 C00299 HMDB00296 58-96-8 LC/MS Neg ursodeoxycholate 5055 391.2854 31401 C07880 HMDB00946 128-13-2 LC/MS Neg valsartan 4228 434.2198 5650 137862-53-4 LC/MS Neg vanillylmandelate (VMA) 941 197.0456 1245 C05584 HMDB00291 55-10-7 LC/MS Neg xanthine 910 151.0262 1188 C00385 HMDB00292 69-89-6 LC/MS Neg xanthosine 1075.3 283.0684 64959 C01762 HMDB00299 146-80-5 LC/MS Neg METABOLITES_END #END