#METABOLOMICS WORKBENCH sdasari_20140321_9643551_mwtab.txt DATATRACK_ID:78 STUDY_ID:ST000045 ANALYSIS_ID:AN000075 PROJECT_ID:PR000044 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Concordance of changes in metabolic pathways based on plasma metabolomics and PR:PROJECT_TITLE muscle transcriptomics in type 1 diabetes. PR:PROJECT_TYPE Untargeted LC-MS Metabolomics PR:PROJECT_SUMMARY Insulin regulates many cellular processes, but the full impact of insulin PR:PROJECT_SUMMARY on cellular functions remains to be defined. Applying a mass spectrometry-based PR:PROJECT_SUMMARY metabolomics approach, we report here alterations of 330 plasma metabolites PR:PROJECT_SUMMARY 33 metabolic pathways during an 8-h insulin deprivation in type 1 diabetic PR:PROJECT_SUMMARY These pathways included those known to be affected by insulin such as glucose, PR:PROJECT_SUMMARY acid and lipid metabolism, Krebs cycle, and immune responses and those hitherto PR:PROJECT_SUMMARY to be altered including prostaglandin, arachidonic acid, leukotrienes, PR:PROJECT_SUMMARY nucleotides, and anti-inflammatory responses. A significant concordance of PR:PROJECT_SUMMARY and skeletal muscle transcriptome-based pathways supports an assumption that PR:PROJECT_SUMMARY metabolites are chemical fingerprints of cellular events. Although insulin PR:PROJECT_SUMMARY normalized plasma glucose and many other metabolites, there were 71 metabolites PR:PROJECT_SUMMARY 24 pathways that differed between nondiabetes and insulin-treated type 1 PR:PROJECT_SUMMARY Confirmation of many known pathways altered by insulin using a single blood PR:PROJECT_SUMMARY offers confidence in the current approach. Future research needs to be focused PR:PROJECT_SUMMARY newly discovered pathways affected by insulin deficiency and systemic insulin PR:PROJECT_SUMMARY to determine whether they contribute to the high morbidity and mortality in T1D PR:PROJECT_SUMMARY insulin treatment. PR:INSTITUTE Mayo Clinic PR:DEPARTMENT Endocrinology PR:LAST_NAME Nair PR:FIRST_NAME Sreekumaran PR:ADDRESS 200 First Street SW, Rochester, MN 55905 PR:EMAIL Dasari.Surendra@mayo.edu PR:PHONE 507-284-0513 PR:FUNDING_SOURCE R01 DK41973, UL1 RR024150-01 PR:PROJECT_COMMENTS 22415876 #STUDY ST:STUDY_TITLE Plasma metabolomics: Comparison of non-diabetic controls with T1D patients ST:STUDY_TYPE Drug effect study ST:STUDY_SUMMARY Non-diabetic controls whose metabolites were compared to T1D patients with and ST:STUDY_SUMMARY insulin. Seven C-peptide?negative T1D subjects were studied on two occasions: ST:STUDY_SUMMARY during insulin treatment and the other following withdrawal of insulin for 8 h ST:STUDY_SUMMARY compared with matched healthy ND participants ST:INSTITUTE Mayo Clinic ST:DEPARTMENT Endocrinology ST:LAST_NAME Nair ST:FIRST_NAME Sree ST:ADDRESS - ST:EMAIL Dasari.Surendra@mayo.edu ST:PHONE - ST:NUM_GROUPS 1 ST:TOTAL_SUBJECTS 7 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:SPECIES_GROUP Human #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS T1D_S01 Group1B Treatment:Insulin Withdrawal SUBJECT_SAMPLE_FACTORS T1D_S02 Group2B Treatment:Insulin Withdrawal SUBJECT_SAMPLE_FACTORS T1D_S03 Group3B Treatment:Insulin Withdrawal SUBJECT_SAMPLE_FACTORS T1D_S04 Group4B Treatment:Insulin Withdrawal SUBJECT_SAMPLE_FACTORS T1D_S05 Group5B Treatment:Insulin Withdrawal SUBJECT_SAMPLE_FACTORS T1D_S06 Group6B Treatment:Insulin Withdrawal SUBJECT_SAMPLE_FACTORS T1D_S07 Group7B Treatment:Insulin Withdrawal SUBJECT_SAMPLE_FACTORS ND_S01 Group1C Treatment:Saline Infusion SUBJECT_SAMPLE_FACTORS ND_S02 Group2C Treatment:Saline Infusion SUBJECT_SAMPLE_FACTORS ND_S03 Group3C Treatment:Saline Infusion SUBJECT_SAMPLE_FACTORS ND_S04 Group4C Treatment:Saline Infusion SUBJECT_SAMPLE_FACTORS ND_S05 Group5C Treatment:Saline Infusion SUBJECT_SAMPLE_FACTORS ND_S06 Group6C Treatment:Saline Infusion SUBJECT_SAMPLE_FACTORS ND_S07 Group7C Treatment:Saline Infusion #COLLECTION CO:COLLECTION_SUMMARY Arterialized venous blood was obtained from a catheterized hand vein maintained CO:COLLECTION_SUMMARY 60°C using a hot box for the duration of the study. Plasma samples were stored CO:COLLECTION_SUMMARY -80°C until analysis. CO:SAMPLE_TYPE Blood. Plasma was isolated for MS analysis. CO:COLLECTION_LOCATION Hand vein #TREATMENT TR:TREATMENT_SUMMARY Saline Infusion | Insulin Withdrawal | Insulin Infusion TR:TREATMENT_PROTOCOL_ID SI / IW / II TR:TREATMENT_PROTOCOL_COMMENTS ND participants were kept on a saline infusion from the evening following their TR:TREATMENT_PROTOCOL_COMMENTS | Insulin was discontinued for 8.6 +/- 0.6 h starting at 0400 h. | Insulin was TR:TREATMENT_PROTOCOL_COMMENTS into a forearm vein to maintain blood glucose between 4.44 and 5.56 mmol | L TR:TREATMENT_PROTOCOL_COMMENTS until 1200 h the next day. TR:TREATMENT_COMPOUND Saline | Insulin #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma quality-control samples used in the study were prepared from pooled SP:SAMPLEPREP_SUMMARY spiked with a selection of metabolites to mimic elevated levels of metabolites SP:SAMPLEPREP_SUMMARY I- (insulin withdrawn) condition. Plasma was spiked with a standard mixture SP:SAMPLEPREP_SUMMARY ratio of plasma to spiking solution) containing 100 µg/mL niacin, SP:SAMPLEPREP_SUMMARY leucine, isoleucine, phenylalanine, tryptophan, citric acid, glucose, hippuric SP:SAMPLEPREP_SUMMARY and taurocholic acid dissolved in 1:1 acetonitrile/water. All plasma samples SP:SAMPLEPREP_SUMMARY µL) were thawed on ice at 4°C followed by deproteinization with methanol (1:4 SP:SAMPLEPREP_SUMMARY of plasma to methanol) and vortexed for 10 s, followed by incubation at -20°C SP:SAMPLEPREP_SUMMARY 2 h. The samples were then centrifuged at 15,871g for 30 min at 4°C. The SP:SAMPLEPREP_SUMMARY were lyophilized (Savant, Holbrook, NY) and stored at -20°C prior to analysis. SP:SAMPLEPREP_SUMMARY samples were reconstituted in 50% H2O/acetonitrile and passed through a SP:SAMPLEPREP_SUMMARY YM3 filter (Millipore Corporation). The supernatants were transferred to SP:SAMPLEPREP_SUMMARY vials, stored in the autosampler at 4°C, and analyzed within 48 h of SP:SAMPLEPREP_SUMMARY in buffer. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY HILIC CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME ethylene-bridged hybrid 2.1 150 mm, 1.7 m; Waters CH:CHROMATOGRAPHY_COMMENTS The liquid chromatography platform consisted of an Acquity UPLC system (Waters, CH:CHROMATOGRAPHY_COMMENTS MA). Plasma metabolite separation was achieved using both hydrophilic CH:CHROMATOGRAPHY_COMMENTS chromatography (ethylene-bridged hybrid 2.1 150 mm, 1.7 m; Waters) and CH:CHROMATOGRAPHY_COMMENTS liquid chromatography C18 (high-strength silica 2.1 150 mm, 1.8 m; Waters). For CH:CHROMATOGRAPHY_COMMENTS column, the run time was 20 min at a flow rate of 400 L/min. The hydrophilic CH:CHROMATOGRAPHY_COMMENTS chromatography gradient was as follows: 0 min, 100% B; 1 min, 100% B; 5 min, CH:CHROMATOGRAPHY_COMMENTS B; 13.0 min, 0% B; 16 min, 0% B; 16.5 min, 100% B; and 20 min, 100% B. Other LC CH:CHROMATOGRAPHY_COMMENTS were injection volume 5 L and column temperature 50C. Each sample was injected CH:CHROMATOGRAPHY_COMMENTS triplicate with blank injections between each sample. Quality controls and CH:CHROMATOGRAPHY_COMMENTS were run at the beginning and end of the sequence. #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6220 TOF MS:INSTRUMENT_TYPE TOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Negative-ion mode/HILIC: A 6220 ToF MS (Agilent Technologies) was operated in MS:MS_COMMENTS positive and negative electrospray ionization modes using a scan range of MS:MS_COMMENTS m/z. The mass accuracy and mass resolution were <5 parts per million (ppm) and MS:MS_COMMENTS respectively. The instrument settings were as follows: nebulizer gas MS:MS_COMMENTS 325°C, capillary voltage 3.5 kV, capillary temperature 300°C, fragmentor MS:MS_COMMENTS 150 V, skimmer voltage 58 V, octapole voltage 250 V, cycle time 0.5 s, and run MS:MS_COMMENTS 15.0 min. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Raw MS Intensities MS_METABOLITE_DATA_START Samples Group1B Group2B Group3B Group4B Group5B Group6B Group7B Group1C Group2C Group3C Group4C Group5C Group6C Group7C Factors Treatment:Insulin Withdrawal Treatment:Insulin Withdrawal Treatment:Insulin Withdrawal Treatment:Insulin Withdrawal Treatment:Insulin Withdrawal Treatment:Insulin Withdrawal Treatment:Insulin Withdrawal Treatment:Saline Infusion Treatment:Saline Infusion Treatment:Saline Infusion Treatment:Saline Infusion Treatment:Saline Infusion Treatment:Saline Infusion Treatment:Saline Infusion 19-hydroxy-17-oxoandrost-5-en-3-beta-ylsulfate 37377.3333 44074.5000 37203.0000 25498.5000 27341.8000 17857.0000 43250.3333 26905.6667 32456.3333 30447.6667 28645.3333 15040.6667 70501.0000 2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoicacid 59019.6667 279667.2000 54731.2500 101026.0000 51670.1667 48149.0000 60111.6667 111946.6667 36897.6667 819799.5000 479464.0000 184377.6667 95038.5000 246365.5000 2-Hydroxy-4-methylvalericacid 55871.0000 71210.8333 103631.6667 64667.0000 56396.0000 77655.0000 122100.0000 37872.6667 42905.0000 94397.3333 74448.0000 60273.3333 68426.0000 52692.0000 2-Hydroxyadipicacid 27811.6667 40205.3333 23806.0000 37148.3333 19531.6667 10059.0000 7863.0000 2-Hydroxyethinylestradiol 401997.0000 393020.3333 777385.8000 763557.5000 211234.0000 234118.4000 236376.0000 354572.6667 362239.0000 631659.6667 809785.3333 278353.6667 245620.0000 315810.0000 2-Methoxyestrone3-sulfate 178677.0000 76978.3333 71569.5000 90611.3333 66198.3333 71548.5000 30069.5000 303170.0000 64812.0000 160536.0000 125227.0000 27145.0000 2-methyl-tridecanedioicacid 192279.6667 243218.0000 100847.8333 51448.8333 80570.0000 170474.8333 641185.8333 50146.3333 31888.6667 104620.6667 49684.6667 42718.0000 61617.6667 66817.0000 2-oxocapricacid 41578.6667 38509.0000 66288.5000 4579.0000 53208.5000 124949.3333 2-Oxovalericacid 133966.6667 53684.0000 53239.0000 85402.6667 76075.3333 86736.4000 103694.0000 98372.5000 198007.3333 128822.3333 127453.0000 119243.3333 108081.3333 146626.0000 2-Propylglutaricacid 48924.0000 58567.0000 65014.5000 30075.3333 45347.5000 85102.0000 140417.0000 32475.5000 35671.0000 51918.0000 37236.0000 2R-aminoheptanoicacid 7976.3333 4681.6000 4290.0000 4108.6667 6032.3333 6662.5000 6763.6667 4372.0000 3899.0000 5778.5000 4495.0000 3-Hydroxydodecanedioicacid 383915.3333 252517.6667 11335.0000 8739.0000 26563.3333 261145.5000 550777.7500 3663.0000 12143.0000 9576.0000 5C-aglycone 260717.0000 287347.0000 144424.0000 202987.0000 222228.0000 662605.5000 32544.0000 30266.0000 70759.5000 12858.5000 5-tert-Butyl-4-hydroxymethylfuran-2-carboxylicacid 70992.1667 62200.5000 141867.0000 89784.5000 27527.5000 145668.8333 88196.3333 42459.6667 139822.3333 58650.6667 132226.6667 50482.3333 95949.3333 30811.3333 (6R)-1alpha_25-dihydroxyvitaminD36_19-sulfurdioxideadduct/(6R)-1alpha_25-dihydroxycholecalcife 4739.5000 5347.4000 20262.5000 9079.4000 7313.6667 5875.6667 6549.0000 4398.5000 12054.6667 7530.0000 8467.0000 11570.0000 67547.3333 8_13-dihydroxy-9_11-octadecadienoicacid 249931.0000 217532.0000 180939.0000 397314.6667 1144475.6667 Acetoin 34400.2500 76343.8000 68906.5000 115992.3333 40791.3333 39111.0000 79419.6667 51884.0000 57111.0000 46979.3333 44711.6667 Adipicacid 36000.8000 28738.0000 30327.0000 29827.5000 33424.0000 24550.3333 46696.0000 30924.5000 42587.0000 22659.3333 36127.0000 23483.0000 a-hydroxybutyrate 1352360.3333 1738326.0000 822777.6667 1096205.1667 1083997.0000 648868.5000 371151.0000 811730.0000 1938831.0000 963767.3333 1248416.6667 663288.6667 654182.0000 617116.5000 a-hydroxyisovalerate 76077.8000 70762.8333 139982.0000 116459.1667 75788.0000 80608.6667 130469.6667 76381.6667 56005.3333 144604.0000 167363.3333 92484.0000 92521.0000 118366.3333 a-hydroxyisovalerate-1.511073 150269.0000 118267.3333 182099.6000 99644.3333 53612.0000 153581.3333 141873.7500 168753.6667 78851.6667 59906.0000 179752.0000 154571.3333 201699.3333 Aminopterin 12719.8333 18706.0000 44390.0000 22100.3333 12947.0000 17233.3333 29536.3333 13302.0000 33719.0000 15248.0000 26710.3333 Androsteroneglucuronide 8844.3333 8146.3333 6306.5000 10231.3333 10474.5000 15125.8333 18697.0000 6059.0000 18412.0000 13618.6667 18208.6667 5122.0000 5052.0000 ArgArgLys 16089.3333 6967.3333 10831.6667 6804.3333 3263.0000 11006.6667 3393.0000 5117.0000 9938.3333 4200.0000 26345.0000 ArgCysGly 370152.1667 142132.3333 150204.8333 210871.1667 397595.8333 337125.5000 167927.3333 212524.6667 115753.0000 250414.0000 219754.6667 340314.0000 241602.6667 178051.3333 ArgSerPhe 72119.6667 377996.1667 188488.0000 156738.6667 74531.6667 70836.6667 162439.3333 101741.3333 50787.0000 249226.6667 235897.3333 75973.6667 AsnAsnAsn 66870.0000 33008.8333 3788.0000 28135.5000 42316.5000 71106.3333 Benzenemethanol_2-(2-aminopropoxy)-3-methyl- 27806.5000 12400.0000 6261.5000 6360.0000 9414.5000 5540.0000 68788.0000 35906.6667 15304.6667 10125.0000 32614.3333 Chenodeoxycholyltaurine 22355.6667 11000.0000 27747.1667 4861.3333 50489.8000 29787.1667 50668.1667 28532.0000 23560.3333 9309.5000 19338.6667 8745.6667 11574.6667 135216.0000 desethyletomidate 33202.0000 123622.3333 74998.5000 137542.3333 65135.3333 41248.0000 84266.5000 150293.0000 89269.0000 45001.5000 D-Glucose 4190103.2500 2012206.0000 1943248.6000 1758210.2500 889630.3333 1630552.0000 1264737.3333 1106538.0000 1232397.0000 994999.6667 1062220.0000 833784.0000 1081391.3333 1370021.0000 Digoxigeninmonodigitoxoside 175399.3333 85478.1667 153623.1667 32801.0000 39924.3333 36454.0000 38654.3333 158153.3333 33514.6667 52350.6667 37833.6667 43789.0000 43077.3333 216604.0000 (E)-2-Methylglutaconicacid 55701.8333 77841.5000 133130.3333 51205.6667 20612.2000 55996.0000 86006.5000 53840.6667 31945.3333 61008.3333 67569.0000 28315.0000 17185.0000 51290.6667 Flecainidemeta-O-dealkylated 13579.0000 37556.0000 63219.1667 48983.0000 17622.5000 27064.0000 17872.0000 20027.3333 198378.6667 30857.6667 24127.0000 13650.0000 Gemfibrozil 9221.0000 18138.0000 12572.0000 12240.0000 6387.0000 7719.6667 8099.6667 7260.0000 10367.0000 Glutaral(Glutaraldehyde) 32982.3333 51086.8333 78296.0000 33567.4000 52929.8333 32273.8000 24605.0000 41666.0000 13093.0000 35302.0000 23100.6667 40029.0000 30810.3333 Glutaral(Glutaraldehyde)-1.6054474 252684.3333 245860.8333 437437.8333 163874.7500 98734.0000 221509.2500 591541.3333 106524.0000 227264.0000 160656.3333 114486.5000 Glutaricacid 37134.8000 17450.5000 21404.7500 29738.6667 30252.6667 29092.0000 24802.0000 18620.3333 Glycine_N-[(3a_5b_7b)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl 9610.0000 30123.5000 55415.3333 45989.6667 48068.0000 27098.3333 79134.1667 24669.0000 23777.0000 10434.5000 6732.0000 14818.0000 7745.0000 Glycine_N-[(3a_5b_7b)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl-5.922414 11974.6667 10232.0000 20238.0000 25658.2500 81917.3333 38953.5000 16542.5000 5005.5000 4833.0000 Glycoursodeoxycholicacid 61889.3333 64298.1667 32397.0000 32017.0000 161313.0000 64158.6667 83030.1667 86576.3333 9103.6667 31991.3333 113001.6667 38405.0000 10111.6667 126314.6667 GPEtn(16:0/0:0) 11274.2000 6016.6667 17986.5000 13280.8333 14610.1667 7364.0000 7455.5000 9049.0000 20270.0000 20289.3333 14309.0000 14074.6667 33208.0000 GPEtn(18:0/0:0) 3836.0000 3541.0000 3922.6667 4799.3333 4102.0000 5311.6667 5801.6667 4386.3333 3372.5000 17976.3333 HisIleTrp 202528.5000 90467.8333 37919.6667 43340.1667 125547.1667 54735.1667 67831.7500 141446.0000 10851.0000 53229.0000 50281.3333 51979.3333 147230.6667 372553.0000 Hydantoin-5-propionicacid 44003.2500 89512.7500 42374.0000 31801.8000 76543.0000 27975.2000 51587.8333 36145.0000 25906.5000 38496.5000 104393.3333 121240.6667 35934.0000 112778.0000 IdebenoneMetabolite(Benzenebutanoicacid_2_5-dihydroxy-3_4-dimethoxy-6-methyl-) 5980.0000 6389.4000 12850.5000 24703.3333 11383.0000 32754.0000 5091.6667 8103.5000 18359.6667 8085.0000 9454.0000 21796.6667 4414.0000 Isovalericacid 23390.6667 27201.6000 19613.5000 12190.0000 10882.5000 23034.5000 138154.3333 9454.0000 16869.6667 12374.5000 8047.0000 9392.0000 8825.0000 Isovalericacid-2.2218697 14521.0000 11706.0000 21685.0000 26681.6667 19203.6667 16677.6667 15104.0000 7334.0000 26697.3333 19105.3333 30669.3333 23954.3333 13826.0000 Lactaldehyde 316915.6667 309237.8333 276041.3333 240745.1667 431258.5000 360999.3333 372880.3333 210279.0000 134094.0000 277647.0000 304144.6667 240898.6667 217297.0000 243095.6667 Leucine 111829.6667 148390.6667 94384.6667 110753.1667 164286.0000 100621.0000 131160.8000 98513.0000 97875.0000 112547.0000 96085.0000 LysArgGly 8122.0000 5144.0000 5258.0000 3886.0000 4095.0000 7244.5000 4598.0000 9059.3333 7138.0000 7774.3333 4714.0000 7142.0000 LysArgLeu 15507.3333 5272.5000 6164.3333 9806.0000 12917.3333 4662.6667 Medroxyprogesteroneglucuronide 68731.6667 42596.8000 35127.2500 29774.0000 30898.4000 50549.0000 37091.2500 26574.0000 34940.0000 12075.6667 18493.0000 15688.6667 19938.0000 25279.0000 MetHisLys 600433.8333 255010.1667 116966.1667 224757.3333 715133.8333 261349.6667 314854.0000 764304.6667 548849.3333 384664.3333 698266.3333 477259.3333 292924.0000 340306.3333 N-Acetyl-DL-tryptophan 103035.3333 18750.6667 85809.6667 60026.0000 38216.6667 53969.3333 39382.0000 22635.3333 6328.0000 11085.0000 Naproxen 81481.3333 94579.0000 129597.2500 149762.8333 108700.7500 116689.5000 170935.0000 52066.0000 104036.0000 63180.0000 Naringin 21028.5000 21083.0000 20554.6667 19369.2500 26943.5000 21573.5000 13450.0000 11186.6667 15114.0000 Niacin(Nicotinicacid) 34240.3333 31608.2000 56971.1667 22975.0000 15680.7500 9929.3333 18120.5000 23490.6667 20557.6667 15165.5000 16220.6667 7391.5000 14570.0000 6156.0000 Octanol 123489.1667 126607.8333 203734.0000 165649.5000 117715.8333 119555.6667 231233.1667 175288.6667 122827.6667 239146.6667 279735.6667 142086.6667 108489.3333 110630.6667 Phenol 68905.8333 251834.6667 164489.8333 91610.8333 216992.3333 34945.8000 109857.6000 30395.0000 19777.0000 93892.0000 433085.3333 53208.0000 125473.0000 Quinol 20704.3333 15570.6667 13888.8333 19236.4000 17157.3333 52514.3333 17997.0000 14581.6667 4850.0000 21276.6667 22034.3333 12617.3333 7880.0000 15314.0000 Ribothymidine 15591.0000 13358.5000 61728.5000 36937.5000 34357.0000 80001.0000 21120.0000 71688.0000 76334.0000 Sedoheptulose 5012.0000 7010.0000 24036.3333 28676.3333 28771.0000 27564.6667 32684.0000 21623.6667 26701.0000 Spironolactone 27831.0000 13121.0000 35627.2500 12402.3333 20007.6000 12625.0000 17728.3333 28940.6667 23004.6667 18691.3333 24961.5000 Sulfaphenazole 56998.0000 11704.6000 75890.1667 10197.8000 25109.6667 34549.3333 17198.0000 41463.6667 16399.0000 72407.3333 9034.0000 8318.6667 33733.3333 37055.5000 Thyroaceticacid 79335.2500 81004.3333 170822.0000 82508.3333 121706.7500 102987.0000 153458.2500 41471.0000 36282.0000 TrpPhe 9494.4000 5511.0000 10835.5000 6696.0000 11189.8333 11391.3333 4043.0000 6075.0000 11296.6667 8983.0000 10085.6667 9497.3333 22939.6667 5796.3333 Uridine 53187.3333 40051.8333 61335.3333 48704.2000 42691.6667 52697.6667 52606.3333 51754.3333 52737.3333 67935.6667 57198.0000 54618.0000 60325.0000 60540.3333 VD2716 9033.0000 60783.1667 6698.5000 7660.5000 16884.5000 17324.1667 11106.3333 9138.5000 8934.0000 15983.0000 C17 H8 O14 S2 83810 66015 105772 161418 63058 59310 80001 37298 40476 252003 240522 113137 84824 625394 C9 H23 N3 S3 14390 16759 34359 1 64051 1 1 28570 1 71481 55350 91875 90247 1 C16 H8 Cl2 O3 15271 19536 25726 21760 19198 12404 26388 22034 23556 18632 30747 22535 11413 14263 C15 H30 O2 1 1 1 10048 6239 1 7209 1 1 8761 1 11344 6854 1 C20 H23 N O3 S3 17400 23136 1 45450 28851 15082 50411 69623 35636 36794 21350 49557 1 1 C5 H10 N6 O2 S 15341 1 1 26015 19122 15013 18243 1 12050 36535 19646 1 13991 9446 C12 H21 N7 O S4 1 29551 20344 11580 22967 1 13815 7440 1 10527 28499 1 14017 1 Arg Cys Gly 137514 24756 167207 214978 221387 147575 186549 207147 122340 251326 221202 349537 246600 172263 C22 H21 N3 O3 S3 3400 12704 6787 5260 6464 5345 9033 6251 5891 5138 6610 6358 22237 4613 C8 H9 Cl3 N4 O S3 15404 20365 15718 19480 11806 5031 6527 12435 7925 1 22130 7682 4889 9596 C12 H26 O4 S 218080 127862 142810 85627 112485 66248 99113 197098 310011 126839 253878 66463 99915 379219 C23 H28 O4 117359 89688 117431 37260 1 1 19746 1 29317 1 1 1 1 62927 (6R)-1alpha,25-dihydroxyvitamin D3 6,19-sulfur dioxide adduct / (6R)-1alpha,25-dihydroxycholecalcife 1 6011 19571 1 1 8421 1 7789 1 12534 7632 9163 10039 67227 Thyroacetic acid 1 54448 1 1 1 50208 1 1 44758 1 1 1 1 1 C3 H4 N2 O2 S 1 1 1 464304 1 1 1 1 346562 437913 407026 359124 414316 1 C10 H4 N2 O6 S 15213 41081 32932 31898 32520 29239 43228 36818 101214 31803 32105 32194 65962 42940 C47 H48 N2 O4 S 1 1 3549138 75338 1 160414 1 1 2948330 1063736 456445 1038390 2854551 623038 C25 H40 N8 S5 45518 71904 28599 56991 1 42683 1 132206 142973 45958 62692 43582 82286 77929 C22 H36 O6 S 393512 497110 543037 1 1 1 1 1 247186 158817 343043 1 441055 474132 C22 H46 N2 S 6311 1 32447 14999 1 26875 114807 40271 1 1 1 1 1 5627 C10 H9 Cl N4 O10 S2 384357 672882 596647 837785 653370 670732 640903 610826 1048644 834260 853775 780079 812552 758547 C17 H28 O3 S 370692 177908 719702 623489 723819 765610 383624 219818 249379 270784 402871 573805 440385 1 C4 H5 Cl N2 S2 1 1 15271 18490 1 28051 30530 25423 1 24709 24070 28463 1 27399 C28 H40 N2 O8 S3 1 11033 1 1 23687 1 1 21719 56704 1 23671 19942 21389 10767 Met His Lys 533664 209768 104536 301138 635492 184900 272566 792634 552454 384070 673356 460640 300832 348592 C25 H45 Cl O5 27660 9129 3781 4836 3667 1 1 6487 1 1 4745 2669 1 19824 C26 H32 N8 O3 S2 51339 44335 86828 56575 34660 32706 40596 55462 15325 79643 59984 28696 51047 103085 C19 H28 N6 1358393 362307 504328 229371 248613 226235 347747 409973 1 744408 589597 131925 662065 2260446 C29 H23 Cl N4 O7 S3 1 1 20468 25049 17474 29195 1 1 5845 70550 13985 33327 58199 9836 His Ile Trp 343874 165405 50594 24020 97951 74064 76374 143856 10889 56418 50061 54129 149238 368947 C20 H34 N6 O5 S 43458 30536 57750 37358 24778 21595 87884 39915 16254 29489 27177 18457 81456 1 C34 H15 Cl O7 1 1 1 1 39657 36039 26657 1 1 1 1 27994 42558 1 C34 H23 Cl S3 51131 37918 103836 13137 61881 91880 53954 45699 14742 56034 7803 44334 55053 1 C29 H6 N4 O15 1 3107 13961 52429 1 7882 1 25383 5671 15869 17929 4368 29483 1 C12 H26 N6 1 4290 3320 1 1 1 1 1 1 6277 9384 1 5933 16721 C40 H7 Cl N2 O 1 25280 1 1 57695 58791 40399 1 1 1 16679 12744 1 1 19-hydroxy-17-oxoandrost-5-en-3-beta-yl sulfate 1 1 1 14247 1 1 40218 1 48866 27751 32696 28213 16028 1 C30 H20 S5 1 1 1 1 5797 1 15798 1 8170 22199 39646 1 19359 1 C15 H28 N4 O3 1 63907 91260 71231 59712 77988 64025 1 1 1 63464 1 37438 1 C21 H40 N6 S3 1 53305 83296 79392 37261 1 89514 42973 1 45642 68657 1 75993 1 C10 H22 N12 32579 22535 45481 41584 34904 31201 45009 30013 12797 64401 37005 37025 32402 45749 C12 H9 Cl N4 S3 18584 9589 1 45033 21962 27380 18176 17936 16451 1 35322 1 17210 1 C12 H24 N6 O2 17091 20555 23123 29191 1 18098 1 17040 1 29690 22962 26547 25811 30435 2-methyl-tridecanedioic acid 58304 98090 77618 73277 57700 34603 56106 50897 31788 105435 48843 43613 60214 68584 Niacin (Nicotinic acid) 36887 17726 23825 23873 1 1 1 25456 19951 1 12463 1 1 1 C14 H24 O4 42744 100500 1 1 36365 1 52845 38266 50902 1 55849 75384 1 45295 C16 H36 N2 O S2 122958 179327 232286 312354 55229 185818 15034 152319 1 183879 157583 182199 12634 29977 C7 H16 N6 54615 1 57594 109350 1 22559 22041 1 15992 35545 29177 27144 25739 1 C23 H24 N6 S2 56178 1 18254 52943 14434 1 41057 17971 1 63050 121846 38858 1 26414 C8 H6 N2 O6 446401 306186 531239 671379 288591 237313 419593 340953 508347 398700 222573 407810 345987 216425 C17 H3 Cl O4 37132 29079 45467 145622 49653 1 9259 36238 42629 204179 17894 16411 51445 15599 Arg Ser Phe 71429 1 364037 180071 147153 74855 66826 1 153946 99550 54015 256654 237187 71377 C10 H18 O4 8622 69598 1 1 1 5477 30008 1 26432 13507 1 4649 14615 1 C28 H46 N4 S2 16312 8921 1 12977 5920 11968 1 1 3442 18928 38580 1 1 17146 2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoic acid 58932 1 45669 160967 43617 50744 60389 111125 36155 812715 474802 185667 94816 1 Benzenemethanol, 2-(2-aminopropoxy)-3-methyl- 1 54263 1 1 3983 1 1 9334 1 86794 36634 13556 1 35776 C23 H28 N10 O4 1 102100 71688 170386 64420 107533 374806 74026 1 38261 306075 58585 14826 4754 C7 H5 Cl O3 258535 1 379453 290750 223177 121554 191315 225463 1 1 1 156823 158822 204079 5-tert-Butyl-4-hydroxymethylfuran-2-carboxylic acid 38109 30189 108666 129818 15269 85055 62156 43026 143470 58299 132739 50623 90755 32117 Digoxigenin monodigitoxoside 187150 136901 231064 48748 48240 46120 37997 160860 33451 49988 37106 43678 40826 215267 C15 H27 Cl S 8532 1 23757 23488 9881 16285 8690 7793 1 30344 40582 28944 9385 17889 C11 H20 O2 23286 5614 42576 29411 1 6077 16409 1 11946 30488 33290 16140 16344 1 2-Hydroxy-4-methylvaleric acid 33289 64768 78111 76276 46246 48312 74806 38494 42913 93395 84848 59912 74138 53167 C17 H9 N3 O7 S 1 1 36268 1 28045 30678 1 23269 53554 56852 44558 1 52755 34871 Isovaleric acid 1 1 1 1 1 11929 1 9454 15141 1 12073 1 1 8825 Glutaral (Glutaraldehyde) 13176 69739 1 32242 62220 27333 24300 18949 1 1 33795 21720 39105 60924 C10 H12 N10 O S 1 1 1 1 1 1 6789 1 1 1 20178 1 1 1 C9 H Cl N2 O2 9659 1 39323 65465 28986 27449 1 1 26636 34614 38852 24453 26833 1 C5 H12 N6 O S 1 1 1 1 1 1 1 1 1 1 114105 1 1 1 C15 H25 Cl3 N4 O S5 1 1 1 1 7698 1 8967 1 1 8396 43511 9063 6428 1 C29 H44 S4 1 1 1 17210 1 1 1 1 1 5690 18114 7617 6667 1 Adipic acid 15874 30821 1 1 41755 37844 17362 49687 30763 1 43650 28424 41569 13345 Flecainide meta-O-dealkylated 1 1 73422 67204 17366 1 1 17209 18384 198579 32547 22549 1 1 C13 H20 O S2 1 124292 1 1 142715 1 1 181787 1 1392945 1 277993 105465 1 C24 H20 N2 O4 1 1 1 25772 1 1 1 1 1 1 29136 1 1 1 C22 H47 N3 O2 S3 1 1 95320 17340 1 12038 9053 10915 7827 33725 26045 1 17924 17368 C13 H20 N2 O9 1 51031 31307 124001 74766 112123 146711 16049 61532 184275 102185 107050 166700 17118 Glutaral (Glutaraldehyde) - 1.6054474 1 124514 286563 175743 1 1 1 1 101664 280371 157926 1 112138 1 C23 H40 S 65758 69453 207272 123126 37532 43189 38564 70508 59334 85873 114991 39816 37863 60469 C18 H36 O2 138629 136793 448490 253935 68337 77583 67780 144597 111553 168926 248658 72167 70304 113263 C13 H30 N6 18599 19129 27736 25726 11953 1 11001 1 15924 18954 32273 8198 11565 1 C26 H42 N2 S4 1 15107 1 1 1 21749 1 20514 20740 1 13212 1 1 18101 C6 H3 Cl3 202525 180238 602469 430148 122244 131563 128902 206917 137073 341318 431560 149373 108658 163909 C47 H50 S2 12606 8655 8535 11601 8400 6317 6365 11469 14340 11036 7944 6442 7049 9035 C7 H3 Cl3 O2 50154 44163 163453 117017 32022 31154 31475 51188 33818 94473 119091 34991 26785 39247 C6 H6 N2 O2 20087 22551 56654 69820 23005 15803 1 23332 17271 72083 50370 32913 20123 23741 C26 H39 N11 O4 S 78366 67808 101492 225186 61258 1 1 102831 62433 220930 164217 64583 42972 19762 C18 H32 N6 S3 30093 20859 28627 16494 11932 1 20636 42746 1 1 40756 16894 1 24778 C12 H20 Cl2 N6 O S2 71842 51967 28715 151243 112954 1 75360 95591 13394 1 121549 152773 117265 83516 C10 H10 O 219537 203245 474775 376631 181440 171415 171914 223446 157439 299155 369974 200849 145727 178510 C3 H2 O5 S 1 465640 866774 689763 1 406727 1 490017 384266 615832 706885 451215 369035 415913 C12 H30 N2 S4 1 1 1 1 29451 34595 104483 1 121386 57418 57155 42981 94063 1 C6 H4 Cl2 7629609 7209268 1.29E+07 1.04E+07 6549803 6431764 6531742 7617547 6099026 9287218 1.07E+07 7031657 5743106 6457104 C7 H4 Cl2 O2 9621013 1.05E+07 2.19E+07 1.86E+07 1.04E+07 9969368 1.03E+07 9695754 7566366 1.63E+07 1.91E+07 1.15E+07 8739706 9302581 C10 H4 Cl2 S3 91776 83557 82132 128339 123536 97758 96103 85425 78484 131472 129241 124427 93743 76592 C15 H24 S2 1 47290 1 1 9631 6849 13868 36763 20313 1 1 6848 1 6091 C23 H36 N4 S3 18143 28128 25682 15528 14245 26294 17674 28984 25246 22535 28641 14623 13835 21346 C14 H4 N2 O6 S 1 1 1 1 1 1 29963 1 145662 30816 40325 1 105744 50751 C24 H50 N18 S4 17099 16670 21177 1 12773 11663 10558 1 1 9035 10608 9629 10362 1 C7 H15 Cl N4 O2 21811 15223 23999 1 8556 1 2433 20150 14332 10791 27297 10196 1 17354 C13 H24 N2 S3 1 47902 1 1 1 83529 1 37779 59381 1 190678 114076 1 1 C11 H23 Cl O S2 20373 28920 1 1 7295 1 1 21506 42814 1 16798 8062 1 26525 C7 H6 Cl2 150337 140549 217455 241640 123024 117273 115234 138277 116133 208842 246380 131975 92002 123946 C25 H36 N6 O S5 21324 36301 19756 1 6847 1 3936 23660 17019 1 8911 8205 5712 29487 C10 H10 S 16452 15018 44477 91226 33985 21858 49942 1 27927 74490 50279 26149 48284 1 Hydantoin-5-propionic acid 1 15347 1 34565 16938 19974 16956 55182 11356 29639 42220 99960 1 109568 C30 H21 Cl N8 1 100082 102420 1 1 24310 8221 78957 80635 27848 1 20255 1 42393 C10 H24 N2 O12 31376 23925 36966 1 1 1 1 171577 158844 1 108701 85009 1 189958 C7 H16 N6 O3 S 45841 37489 65488 1 1 1 1 250536 225644 60914 167823 115327 43258 306721 C17 H36 N2 O S5 22090 8101 32845 1 45791 32792 8355 1 26201 55337 38202 27600 6456 1 C11 H22 O5 S 69334 67644 77720 1 1 22686 1 64651 42904 1 19467 18123 1 67109 C16 H26 O3 S2 1 49222 1 1 1 1 1 52473 19290 67511 88783 68511 1 40847 Isovaleric acid - 2.2218697 1 1 1 21961 22545 16952 18537 16311 1 26266 17696 29980 24241 14803 Idebenone Metabolite (Benzenebutanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) 1 1 13146 24878 10708 33847 5059 7776 1 17978 8177 10694 21457 1 2-Oxovaleric acid 101780 1 50396 91268 1 78323 1 104019 183444 127402 1 116150 109438 146017 C17 H23 Cl 56514 50762 125321 36644 25413 23851 19895 48366 24758 30880 45246 23352 26392 63025 C15 H20 N6 O S3 55853 128951 44934 47514 49484 56612 66593 1 32251 50994 55742 65565 55553 48175 C15 H17 N5 O6 S 59586 61052 42293 22064 21262 25360 31812 54119 35626 23193 27525 31966 27778 50781 C20 H20 N10 O2 S2 43118 63351 28562 28816 23150 21695 38378 34592 34121 29354 25782 33477 20060 49053 C14 H16 O3 S2 103912 108915 113335 51513 49447 58389 69248 116870 78231 53233 80355 69567 53844 111617 C15 H34 Cl N5 O3 S4 40850 37686 27087 17383 16735 14392 19984 34130 22450 22829 16762 22997 19257 31640 C21 H24 N16 S3 23621 21742 14345 1 1 1 17613 14781 12741 13481 10569 12960 16212 15443 C33 H29 N3 O4 S2 17115 15864 11784 1 1 4982 11935 13171 8117 11421 1 10917 11287 1 C27 H16 N4 O2 1 12117 15575 9108 1 1 1 10745 1 15107 1 8386 1 10006 C26 H32 O11 S2 1 11021 1 11598 13498 16958 16017 10231 18146 1 13234 9729 14091 7817 C8 H24 N4 O6 1 1 18886 9604 1 1 1 15735 7158 8128 12313 1 6066 1 C22 H16 N4 O5 1 102823 18605 44240 72281 1 75205 16494 94807 1 45385 1 54756 1 C17 H22 O S2 242834 92894 172578 185415 67594 125876 96455 1 75522 119048 195008 107923 76936 107286 C21 H11 N5 59543 9932 24118 13105 46262 44991 39498 69899 1 1 12837 1 46923 42330 C7 H16 N6 O4 S 780737 982593 938920 702046 711931 835032 624579 1 1 296466 1 644716 708413 507052 C17 H24 N10 O3 S2 1 1 1 1 56582 31484 1 1 1 37948 47457 47966 1 1 C26 H36 N4 O S4 1 1 1 1 1 8069 1 1 1 1 1 1 7885 1 C21 H28 O S3 1 1 1 1 1 1 1 15514 1 157878 122975 143542 1 1 C26 H13 Cl N2 S 1 26306 1 11534 1 16866 20909 7757 21169 1 7018 1 1 1 C25 H36 N2 O9 S2 1 1 1 21413 1 1 1 1 1 1 7139 1 1 1 C22 H42 Cl N3 O3 119721 81455 56439 40201 33864 31080 25881 92461 51972 29573 65127 31476 51033 232181 Arg Arg Lys 16452 6575 10906 6259 1 1 1 11318 1 1 9411 4200 1 26132 C10 H20 O9 1 1 33786 200549 159642 165606 104535 55038 42817 204421 212873 162317 178509 148285 C14 H14 N4 S 1 1 1 80954 51566 59404 30514 1 1 69038 38949 32304 53367 13123 C11 H4 Cl N5 O2 16076 16678 21999 1 7859 6016 1 17404 33996 1 13960 11941 6879 1 C21 H42 Cl N3 O6 10757 1 1 1 1 7584 1 9382 8067 1 10056 1 1 7755 C14 H18 O4 S 45900 1 1 1 20605 21470 10051 1 1 1 1 1 1 23160 C20 H42 N8 S3 20755 25797 39530 1 2843 5548 18002 29898 18909 4774 15099 21662 5155 45558 C22 H36 N8 S2 12610 18042 25043 1 1 1 10854 24641 15713 1 1 9821 1 41258 C7 H16 N8 O2 S 91571 89192 170792 1 1 1 105700 167100 125294 1 120228 121703 1 187843 C20 H14 O3 1 1 1 1 1 1 1 1 36177 1 1 58952 30967 19810 C29 H30 N4 O9 S 50052 42854 39810 38680 31880 33829 29237 40955 55952 39495 48567 33099 27576 36851 C27 H38 N6 O8 S 1 96312 59929 344010 51400 104255 530599 35588 1 45204 143528 114888 25306 1 C23 H28 N10 O4 - 3.3339033 27029 711334 393188 442571 174224 430628 1601123 234990 1 124542 162436 287844 81191 16522 C16 H20 N2 O S2 1 1 1 18471 13525 5025 1 1 1 12941 18686 10525 1 1 C29 H31 N9 O S 10506 17119 7497 16384 9721 10421 6636 11577 24900 14224 21226 10323 23283 33772 C18 H34 Cl N3 O3 298904 230689 164478 195311 107837 112640 82663 261249 158579 111626 268946 119665 186979 515498 C23 H35 N3 S 16624 14134 8297 1 7217 8012 5795 16202 8990 8709 16058 6418 14522 44604 C15 H26 N14 193913 131067 85297 113332 67348 70770 49268 182326 94927 77053 167353 69236 115821 276174 C40 H63 N3 O S2 14544 10187 1 9569 1 1 1 14279 7847 7558 13102 1 12654 22731 C24 H22 N14 1 32103 22297 51377 20689 39045 131756 31344 1 18722 33591 30493 1 1 C32 H53 N5 O2 S 27297 18167 9229 13056 10496 8004 6286 19781 12127 9669 15684 10145 15081 66030 C25 H40 N2 O S2 5272 7282 12253 11448 9767 4521 1 8253 1 18339 9061 9121 6505 11217 C24 H45 Cl N4 O4 32883 24940 42894 56810 26747 28674 28437 31566 21108 46645 62549 27070 29001 69233 C29 H54 S3 6097 1 5092 5851 1 5116 1 1 1 5832 6095 1 6215 11888 C23 H49 N O11 55380 42503 63088 76483 37217 45401 31616 60153 42795 64221 92469 39823 37414 123737 Androsterone glucuronide 7314 1 1 13080 8290 1 16356 18513 5936 18881 13611 19702 5296 1 Glycoursodeoxycholic acid 1 26034 16790 49588 67546 69403 18471 86522 9449 31522 115565 39575 9790 127655 Trp Phe 8294 5059 6520 6563 10737 10464 1 5710 11667 9090 10205 9658 22835 6251 Glycine, N-[(3a,5b,7b)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl 1 22175 32804 50832 38871 30631 54454 24460 1 23019 1 7116 14496 6531 C30 H35 N7 O2 13007 11070 9864 21971 16350 18806 15405 20050 11502 48737 41325 22533 32226 80318 Lys Arg Gly 1 1 1 5115 1 1 6328 4598 1 9017 7215 7885 4540 7753 C13 H23 N11 1 1 1 3529 1 1 1 1 1 6399 7534 5324 8184 4083 C33 H37 N11 1 1 1 1 3710 11828 1 1 1 1 10285 1 8041 5171 C24 H53 N5 O5 S2 6087 15492 1 1 5379 1 1 1 9736 6689 8376 4822 1 1 C25 H52 Cl N7 O6 S 52005 1 1 60080 80313 40941 52853 52612 33448 111649 87457 65320 39465 189900 C37 H52 Cl N O5 S 9379 1 1 5499 15332 9067 16776 8973 8141 7270 6981 14576 8970 22858 C30 H52 Cl N O8 396537 1 1 509464 586169 312465 523301 311892 233281 649918 646460 520075 289356 1271884 C27 H49 N3 O3 S2 1 15577 3819 3771 1 3490 3438 4474 18587 5119 7200 1 5678 10629 C25 H49 N9 O S2 44776 1 33521 43091 40286 26161 31652 34117 1 48033 62347 41875 26523 142295 C26 H39 N7 O4 1 1 1 1 5946 6641 1 7327 4201 1 8439 7743 10153 1 C20 H50 N10 O2 S3 7681 1 5569 8428 1 1 5249 1 1 8918 8911 4806 1 12529 C26 H46 Cl N3 O6 8320 1 10272 10307 8046 5858 6072 6627 1 10269 12256 9121 6686 15093 C30 H48 Cl N5 O7 S2 7199 1 7192 8153 1 4672 1 7798 1 8438 8666 7571 1 12758 C28 H41 N7 O4 160136 69590 94708 157897 185573 154364 162510 140497 91963 221384 211528 168138 179177 410137 C20 H41 N13 O2 S 38402 1 36670 39256 33706 36568 35155 39771 1 52609 67159 47070 46364 111376 C25 H43 N3 O8 73526 32797 68429 62672 66888 71507 58175 83082 42718 89196 105559 93506 104837 199348 C24 H49 N9 S2 18413 6177 13336 17783 13197 12115 14258 15883 3456 23383 25610 19900 10993 78930 C27 H47 N3 O9 31446 23681 17051 48568 33394 44685 30522 26242 13258 45156 43198 55108 21754 47231 C19 H23 N11 O2 S4 9346 2984 6243 2971 6218 1 5070 1 1 74728 1 1 1 1 C17 H33 N13 O2 S2 1 1 1 3860 4979 1 1 1 1 3271 1 5565 4048 1 C24 H22 O8 S3 10321 3845 5818 1 1 1 20501 1 1 24086 1 1 1 1 C24 H22 O5 S2 20646 7696 14947 6629 9160 1 43057 4329 1 53191 1 10640 1 1 C16 H18 O4 1 1 1 104664 67596 1 81865 38773 1 143445 1 140849 113830 25466 C21 H27 N O12 S3 1 1 1 1 1 1 7331 2697 1 2311 1 2784 3724 4446 C10 H18 N6 O2 S 1 1 1 1 1 1 69001 1 37548 1 1 1 114818 19360 C8 H14 N6 O2 S 1 1 19083 1 1 26166 1 1 41993 1 1 1 1 1 C14 H20 O5 S 1 1 1 1 1 3620 1 1 1 1 1 1 1 1 C24 H40 O4 S3 3373 2984 2484 1 6576 2475 6601 7806 2915 1 1 1 2915 4956 C27 H32 Cl N5 O8 S 12908 1 5665 6909 1 8164 1 1 1 7137 1 1 1 1 C3 H4 N2 O2 S - 0.8641715 169402 248774 337803 1 320698 297494 339447 1 1 1 1 1 1 340860 C24 H25 Cl N8 O3 1 4947 3429 1 1 5546 6987 5806 1 1 1 1 1 1 C20 H10 N8 O9 55879 18984 1 1 46703 31512 17178 31481 11724 1 1 15997 14895 6983 8,13-dihydroxy-9,11-octadecadienoic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C9 H16 O3 11176 1 21880 28922 1 10301 1 12956 1 23964 18685 16281 13735 1 C7 H5 Cl N2 O4 550575 1 362592 1012433 1 728442 216451 1 1 1037081 1 477114 1 1 C35 H51 Cl N14 1 1 1 6463 1 1 1 1 1 1 1 8584 7844 1 C34 H62 N2 O5 S3 6713 1 1 10324 10202 1 6134 1 1 1 1 13604 15762 1 C25 H31 Cl S 144449 122266 455487 329934 188750 1 68527 74798 174381 1 1 375360 272263 91851 C39 H64 N2 S4 1 6907 26985 12206 1 9542 1 1 8556 1 1 20266 18432 1 2-oxo capric acid 1 33635 1 1 1 1 1 1 1 1 1 1 1 1 C25 H27 Cl N4 O6 S 21260 17151 1 19544 15772 14630 1 12923 19715 1 1 1 9093 1 C10 H22 N6 O2 1 1 1 1 11797 1 1 1 7158 1 1 1 1 18129 2-Hydroxyadipic acid 1 1 1 1 1 1 1 1 1 1 11504 1 7863 1 a-hydroxyisovalerate - 1.511073 85201 112432 188340 1 1 1 1 172026 87668 1 179752 1 29131 195574 C9 H24 N6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Asn Asn Asn 1 30185 1 1 1 4067 1 1 1 1 1 1 1 1 3-Hydroxydodecanedioic acid 1 1 1 1 1 1 1 1 3663 1 1 12588 1 1 (E)-2-Methylglutaconic acid 37050 59950 140715 65749 24664 30663 22875 55740 65459 61642 67569 1 17185 49875 C16 H28 Cl2 N8 O S 8522 1 65652 39691 10555 5581 1 1 5816 1 1 9034 1 1 C14 H4 N2 O6 S - 1.6855295 11759 1 1 1 1 59753 71631 15334 137287 1 1 74249 1 1 C18 H24 O S2 1 1 1 1 1 1 30453 1 12957 1 1 1 35702 1 C14 H29 Cl O S 1 1 1 1 12287 12513 1 1 1 26668 1 1 10824 1 C5 H12 N6 O S - 2.4118235 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C18 H32 N6 O10 S2 1 1 4621 1 13238 1 1 1 1 1 14794 1 1 1 C30 H50 N10 O S4 1 26523 18988 1 17932 25617 1 1 1 1 1 1 1 17375 C20 H40 N6 O2 S3 56089 1 62718 1 1 62394 1 46597 62735 1 1 1 1 20269 Medroxyprogesterone glucuronide 1 43271 1 18375 1 1 1 26574 34330 14196 23724 9530 1 15447 C28 H44 N6 O2 S3 1 42924 34131 1 1 26168 1 1 43832 1 13541 10340 1 1 C15 H12 N12 16432 12174 33225 1 17285 1 1 18970 10117 91053 1 28027 22983 17786 C13 H16 N10 O5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C28 H40 O5 S3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C27 H34 S3 1 7583 9714 1 1 1 1 1 1 1 1 1 1 1 VD 2716 8555 66560 1 1 20085 18678 13819 1 1 9251 1 16709 1 1 Glycine, N-[(3a,5b,7b)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl - 5.922414 1 3932 1 24982 1 112350 1 15731 1 5530 1 1 1 1 C12 H20 N2 O4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Lys Arg Leu 1 1 1 1 1 1 1 1 1 1 1 1 4004 1 C3 H9 N3 S2 6877 5733 1 19004 5151 1 5252 6083 9786 17481 14471 1 1 6771 C17 H29 N11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C17 H13 N3 O7 S 1 1 1 1 13314 1 14960 1 1 1 1 1 31727 1 2R-aminoheptanoic acid 1 1 1 1 1 1 1 1 6568 1 3899 1 5757 4547 C8 H14 N2 O2 2356034 1 1166502 1 1629034 1847437 2028396 1760156 1 2302897 1 2074967 1 2971173 C31 H8 N2 O 33643 1 61122 1 11057 10506 1 13695 1 16527 1 5614 1 42768 C6 H6 15135 17872 21505 24687 16242 20222 16087 16952 13271 27063 7194 12627 16786 23048 C4 H6 O3 1 11371 17589 19395 1 1 1 11106 1 1 1 12681 1 1 Glutaric acid 43537 1 1 1 29354 37430 26780 10427 1 1 1 1 1 18858 C13 H25 N O3 1 15796 52322 1 1 14491 1 1 1 34069 1 22517 22568 74143 2-Propylglutaric acid 19664 29074 30316 1 40111 1 24135 1 27967 1 1 1 51918 35157 C6 H15 Cl N4 S 13244 19193 1 15231 1 3682 1 14171 10169 11369 1 8411 1 1 C13 H12 N4 17633 1 1 18324 1 20782 1 61199 1 19508 1 22144 1 25284 C30 H46 S4 1 1 1 16861 7502 1 6573 1 1 1 1 6268 1 1 C4 H6 O3 S 13904 13202 21706 8686 1 1 6541 1 10143 1 1 1 5627 11059 C6 H14 N6 O S 104076 1 1 1 121169 126810 124688 135561 1 191097 1 1 115378 157322 C6 H13 Cl O5 42124 33090 61523 27195 1 1 1 244327 270212 1 297521 298840 151063 290717 C22 H14 Cl N11 O 5862 14831 10381 11218 21665 19290 20628 11420 18863 7973 15407 17438 16490 8956 C26 H54 N4 O7 S2 1 1 1 1 4062 4749 2539 4277 4580 1 1 2989 5162 8047 C28 H51 N3 O2 S2 8720 1 1 1 10259 5760 4478 4548 1 16524 1 4816 4840 6307 C28 H33 N17 4582 1 1 1 5502 5513 5605 4195 1 1 1 5142 5915 9361 C12 H18 N14 S4 12494 4463 1 1 9602 8698 24649 1 1 20963 1 1 29091 1 C26 H9 Cl 23942 17165 20669 1 1 10474 1 29315 1 9605 1 1 1 1 C9 H2 O5 S 6355 1 7417 6270 1 6022 1 1 1 8171 1 6646 5199 1 2-Methoxyestrone 3-sulfate 206693 1 1 1 122536 1 1 1 1 59933 1 1 1 1 C11 H10 O4 100470 66263 91949 409864 73204 73838 219794 63442 92547 287242 78038 48030 212097 28143 C30 H40 O12 S2 1 1 1 1 1 1 1 1 10648 1 1 1 1 1 C12 H29 N5 O S3 1 1 1 1 1 1 1 1 1 1 1 15152 1 1 C6 H2 N2 O7 1 1 1 1 468248 1 563825 1 1053904 1 1 524626 462808 1 C16 H5 Cl N2 O S4 55483 53277 1 1 60612 52395 62486 1 1 1 1 62234 1 1 C6 H8 O8 1 1 1 1 5818 12708 1 4018 1 1 3225 1 6634 5818 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 19-hydroxy-17-oxoandrost-5-en-3-beta-ylsulfate 384.1613 1.0476668 Mayo_RI 2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoicacid 240.0991 1.2478961 Mayo_RI 2-Hydroxy-4-methylvalericacid 132.0784 1.3766346 Mayo_RI 92779 2-Hydroxyadipicacid 162.0523 1.4860588 Mayo_RI 2-Hydroxyethinylestradiol 312.1738 1.6159792 Mayo_RI 2-Methoxyestrone3-sulfate 380.1288 2.488393 Mayo_RI 441485 2-methyl-tridecanedioicacid 258.1819 1.1372695 Mayo_RI 9543658 2-oxocapricacid 186.125 1.2399443 Mayo_RI 259794 2-Oxovalericacid 116.0471 2.3902729 Mayo_RI 2-Propylglutaricacid 174.0894 1.3040303 Mayo_RI 134970 2R-aminoheptanoicacid 145.1099 8.794783 Mayo_RI 3-Hydroxydodecanedioicacid 246.1468 1.5411304 Mayo_RI 16663321 5C-aglycone 272.1058 0.7885 Mayo_RI 3082405 5-tert-Butyl-4-hydroxymethylfuran-2-carboxylicacid 198.0883 1.3213168 Mayo_RI (6R)-1alpha,25-dihydroxyvitaminD36,19-sulfurdioxideadduct/(6R)-1alpha,25-dihydroxycholecalcife 480.2892 0.8267608 Mayo_RI 9547453 8,13-dihydroxy-9,11-octadecadienoicacid 312.2294 1.1073571 Mayo_RI 5282963 Acetoin 88.052 1.5945348 Mayo_RI Adipicacid 146.0579 1.5600538 Mayo_RI 196 a-hydroxybutyrate 104.0474 2.747436 Mayo_RI a-hydroxyisovalerate 118.0627 1.3475693 Mayo_RI a-hydroxyisovalerate-1.511073 118.063 1.511073 Mayo_RI Aminopterin 440.154 2.4203868 Mayo_RI 169371 Androsteroneglucuronide 466.2557 5.256022 Mayo_RI 44263359 ArgArgLys 458.3074 2.57796 Mayo_RI ArgCysGly 334.1423 0.7830476 Mayo_RI ArgSerPhe 408.2132 1.2193093 Mayo_RI AsnAsnAsn 360.1389 1.5766362 Mayo_RI Benzenemethanol,2-(2-aminopropoxy)-3-methyl- 196.1094 1.2466296 Mayo_RI Chenodeoxycholyltaurine 499.2951 2.9110963 Mayo_RI 387316 desethyletomidate 216.0901 6.7652326 Mayo_RI D-Glucose 180.0626 2.5723 Mayo_RI Digoxigeninmonodigitoxoside 520.302 1.3297467 Mayo_RI 93001 (E)-2-Methylglutaconicacid 144.042 1.6388518 Mayo_RI Flecainidemeta-O-dealkylated 332.1361 1.5965153 Mayo_RI Gemfibrozil 250.1578 1.460069 Mayo_RI 3463 Glutaral(Glutaraldehyde) 100.0522 1.5215555 Mayo_RI Glutaral(Glutaraldehyde)-1.6054474 100.0524 1.6054474 Mayo_RI Glutaricacid 132.0418 1.2488078 Mayo_RI 23322899 Glycine,N-[(3a,5b,7b)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl 529.2698 6.015254 Mayo_RI Glycine,N-[(3a,5b,7b)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl-5.922414 529.2701 5.922414 Mayo_RI Glycoursodeoxycholicacid 449.3125 5.6564174 Mayo_RI GPEtn(16:0/0:0) 453.285 6.7327304 Mayo_RI GPEtn(18:0/0:0) 481.3162 8.045931 Mayo_RI HisIleTrp 454.231 1.0100656 Mayo_RI Hydantoin-5-propionicacid 172.048 1.9330814 Mayo_RI 782 IdebenoneMetabolite(Benzenebutanoicacid,2,5-dihydroxy-3,4-dimethoxy-6-methyl-) 270.1093 2.281294 Mayo_RI Isovalericacid 102.0679 1.5006251 Mayo_RI Isovalericacid-2.2218697 102.068 2.2218697 Mayo_RI Lactaldehyde 74.0371 1.418793 Mayo_RI Leucine 131.0943 6.925859 Mayo_RI LysArgGly 359.2284 7.394612 Mayo_RI LysArgLeu 415.2916 6.836529 Mayo_RI Medroxyprogesteroneglucuronide 520.2682 2.563778 Mayo_RI MetHisLys 414.2063 0.9819682 Mayo_RI N-Acetyl-DL-tryptophan 246.0995 3.1854286 Mayo_RI 2002 Naproxen 230.0939 0.7787501 Mayo_RI Naringin 580.1792 2.4967663 Mayo_RI 45357390 Niacin(Nicotinicacid) 123.0321 1.1599599 Mayo_RI Octanol 130.1354 1.5995076 Mayo_RI 7720 Phenol 94.0419 0.7693147 Mayo_RI Quinol 110.0367 0.7310847 Mayo_RI 785 Ribothymidine 258.0843 1.5457085 Mayo_RI 445408 Sedoheptulose 210.0732 1.9740433 Mayo_RI Spironolactone 416.203 3.5795271 Mayo_RI 6710654 Sulfaphenazole 314.0845 1.008019 Mayo_RI 5335 Thyroaceticacid 244.0744 0.8405756 Mayo_RI TrpPhe 351.1567 5.6925664 Mayo_RI Uridine 244.0692 2.10234 Mayo_RI VD2716 482.2864 3.666445 Mayo_RI 24779635 C17 H8 O14 S2 C9 H23 N3 S3 C16 H8 Cl2 O3 C15 H30 O2 C20 H23 N O3 S3 C5 H10 N6 O2 S C12 H21 N7 O S4 Arg Cys Gly C22 H21 N3 O3 S3 C8 H9 Cl3 N4 O S3 C12 H26 O4 S C23 H28 O4 (6R)-1alpha,25-dihydroxyvitamin D3 6,19-sulfur dioxide adduct / (6R)-1alpha,25-dihydroxycholecalcife Thyroacetic acid C3 H4 N2 O2 S C10 H4 N2 O6 S C47 H48 N2 O4 S C25 H40 N8 S5 C22 H36 O6 S C22 H46 N2 S C10 H9 Cl N4 O10 S2 C17 H28 O3 S C4 H5 Cl N2 S2 C28 H40 N2 O8 S3 Met His Lys C25 H45 Cl O5 C26 H32 N8 O3 S2 C19 H28 N6 C29 H23 Cl N4 O7 S3 His Ile Trp C20 H34 N6 O5 S C34 H15 Cl O7 C34 H23 Cl S3 C29 H6 N4 O15 C12 H26 N6 C40 H7 Cl N2 O 19-hydroxy-17-oxoandrost-5-en-3-beta-yl sulfate C30 H20 S5 C15 H28 N4 O3 C21 H40 N6 S3 C10 H22 N12 C12 H9 Cl N4 S3 C12 H24 N6 O2 2-methyl-tridecanedioic acid Niacin (Nicotinic acid) C14 H24 O4 C16 H36 N2 O S2 C7 H16 N6 C23 H24 N6 S2 C8 H6 N2 O6 C17 H3 Cl O4 Arg Ser Phe C10 H18 O4 C28 H46 N4 S2 2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoic acid Benzenemethanol, 2-(2-aminopropoxy)-3-methyl- C23 H28 N10 O4 C7 H5 Cl O3 5-tert-Butyl-4-hydroxymethylfuran-2-carboxylic acid Digoxigenin monodigitoxoside C15 H27 Cl S C11 H20 O2 2-Hydroxy-4-methylvaleric acid C17 H9 N3 O7 S Isovaleric acid Glutaral (Glutaraldehyde) C10 H12 N10 O S C9 H Cl N2 O2 C5 H12 N6 O S C15 H25 Cl3 N4 O S5 C29 H44 S4 Adipic acid Flecainide meta-O-dealkylated C13 H20 O S2 C24 H20 N2 O4 C22 H47 N3 O2 S3 C13 H20 N2 O9 Glutaral (Glutaraldehyde) - 1.6054474 C23 H40 S C18 H36 O2 C13 H30 N6 C26 H42 N2 S4 C6 H3 Cl3 C47 H50 S2 C7 H3 Cl3 O2 C6 H6 N2 O2 C26 H39 N11 O4 S C18 H32 N6 S3 C12 H20 Cl2 N6 O S2 C10 H10 O C3 H2 O5 S C12 H30 N2 S4 C6 H4 Cl2 C7 H4 Cl2 O2 C10 H4 Cl2 S3 C15 H24 S2 C23 H36 N4 S3 C14 H4 N2 O6 S C24 H50 N18 S4 C7 H15 Cl N4 O2 C13 H24 N2 S3 C11 H23 Cl O S2 C7 H6 Cl2 C25 H36 N6 O S5 C10 H10 S Hydantoin-5-propionic acid C30 H21 Cl N8 C10 H24 N2 O12 C7 H16 N6 O3 S C17 H36 N2 O S5 C11 H22 O5 S C16 H26 O3 S2 Isovaleric acid - 2.2218697 Idebenone Metabolite (Benzenebutanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) 2-Oxovaleric acid C17 H23 Cl C15 H20 N6 O S3 C15 H17 N5 O6 S C20 H20 N10 O2 S2 C14 H16 O3 S2 C15 H34 Cl N5 O3 S4 C21 H24 N16 S3 C33 H29 N3 O4 S2 C27 H16 N4 O2 C26 H32 O11 S2 C8 H24 N4 O6 C22 H16 N4 O5 C17 H22 O S2 C21 H11 N5 C7 H16 N6 O4 S C17 H24 N10 O3 S2 C26 H36 N4 O S4 C21 H28 O S3 C26 H13 Cl N2 S C25 H36 N2 O9 S2 C22 H42 Cl N3 O3 Arg Arg Lys C10 H20 O9 C14 H14 N4 S C11 H4 Cl N5 O2 C21 H42 Cl N3 O6 C14 H18 O4 S C20 H42 N8 S3 C22 H36 N8 S2 C7 H16 N8 O2 S C20 H14 O3 C29 H30 N4 O9 S C27 H38 N6 O8 S C23 H28 N10 O4 - 3.3339033 C16 H20 N2 O S2 C29 H31 N9 O S C18 H34 Cl N3 O3 C23 H35 N3 S C15 H26 N14 C40 H63 N3 O S2 C24 H22 N14 C32 H53 N5 O2 S C25 H40 N2 O S2 C24 H45 Cl N4 O4 C29 H54 S3 C23 H49 N O11 Androsterone glucuronide Glycoursodeoxycholic acid Trp Phe Glycine, N-[(3a,5b,7b)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl C30 H35 N7 O2 Lys Arg Gly C13 H23 N11 C33 H37 N11 C24 H53 N5 O5 S2 C25 H52 Cl N7 O6 S C37 H52 Cl N O5 S C30 H52 Cl N O8 C27 H49 N3 O3 S2 C25 H49 N9 O S2 C26 H39 N7 O4 C20 H50 N10 O2 S3 C26 H46 Cl N3 O6 C30 H48 Cl N5 O7 S2 C28 H41 N7 O4 C20 H41 N13 O2 S C25 H43 N3 O8 C24 H49 N9 S2 C27 H47 N3 O9 C19 H23 N11 O2 S4 C17 H33 N13 O2 S2 C24 H22 O8 S3 C24 H22 O5 S2 C16 H18 O4 C21 H27 N O12 S3 C10 H18 N6 O2 S C8 H14 N6 O2 S C14 H20 O5 S C24 H40 O4 S3 C27 H32 Cl N5 O8 S C3 H4 N2 O2 S - 0.8641715 C24 H25 Cl N8 O3 C20 H10 N8 O9 8,13-dihydroxy-9,11-octadecadienoic acid C9 H16 O3 C7 H5 Cl N2 O4 C35 H51 Cl N14 C34 H62 N2 O5 S3 C25 H31 Cl S C39 H64 N2 S4 2-oxo capric acid C25 H27 Cl N4 O6 S C10 H22 N6 O2 2-Hydroxyadipic acid a-hydroxyisovalerate - 1.511073 C9 H24 N6 Asn Asn Asn 3-Hydroxydodecanedioic acid (E)-2-Methylglutaconic acid C16 H28 Cl2 N8 O S C14 H4 N2 O6 S - 1.6855295 C18 H24 O S2 C14 H29 Cl O S C5 H12 N6 O S - 2.4118235 C18 H32 N6 O10 S2 C30 H50 N10 O S4 C20 H40 N6 O2 S3 Medroxyprogesterone glucuronide C28 H44 N6 O2 S3 C15 H12 N12 C13 H16 N10 O5 C28 H40 O5 S3 C27 H34 S3 VD 2716 Glycine, N-[(3a,5b,7b)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl - 5.922414 C12 H20 N2 O4 Lys Arg Leu C3 H9 N3 S2 C17 H29 N11 C17 H13 N3 O7 S 2R-aminoheptanoic acid C8 H14 N2 O2 C31 H8 N2 O C6 H6 C4 H6 O3 Glutaric acid C13 H25 N O3 2-Propylglutaric acid C6 H15 Cl N4 S C13 H12 N4 C30 H46 S4 C4 H6 O3 S C6 H14 N6 O S C6 H13 Cl O5 C22 H14 Cl N11 O C26 H54 N4 O7 S2 C28 H51 N3 O2 S2 C28 H33 N17 C12 H18 N14 S4 C26 H9 Cl C9 H2 O5 S 2-Methoxyestrone 3-sulfate C11 H10 O4 C30 H40 O12 S2 C12 H29 N5 O S3 C6 H2 N2 O7 C16 H5 Cl N2 O S4 C6 H8 O8 METABOLITES_END #END