#METABOLOMICS WORKBENCH sdasari_20140321_9643551_mwtab.txt DATATRACK_ID:78 STUDY_ID:ST000045 ANALYSIS_ID:AN000072 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 C18 CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME high-strength silica 2.1 150 mm, 1.8 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. Reverse-phase CH:CHROMATOGRAPHY_COMMENTS was performed using 99% solvent A (5 mmol/L NH4 acetate, 0.1% formic acid, and CH:CHROMATOGRAPHY_COMMENTS acetonitrile) to 100% solvent B (95% acetonitrile with 0.1% formic acid). The CH:CHROMATOGRAPHY_COMMENTS was 0 min, 0% B; 1 min, 0% B; 3 min, 5% B; 13.0 min, 100% B; 16 min, 100% B; CH:CHROMATOGRAPHY_COMMENTS min, 0% B; and 20 min, 0% B. Other LC parameters were injection volume 5 L and CH:CHROMATOGRAPHY_COMMENTS temperature 50C. Each sample was injected in triplicate with blank injections CH:CHROMATOGRAPHY_COMMENTS each sample. Quality controls and standards were run at the beginning and end CH:CHROMATOGRAPHY_COMMENTS 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 POSITIVE MS:MS_COMMENTS Positive-ion mode/C18: 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 17beta-Estradiol17-(beta-D-glucuronide) 16075.0000 16793.0000 12625.0000 14479.5000 21789.6667 16797.0000 25006.6667 14597.0000 10527.0000 18-bromo-9Z_17E-Octadecadiene-7_15-diynoicacid 59561.0000 38230.0000 28350.3333 15422.0000 18110.0000 49222.6667 58331.0000 20alpha-Dihydroprednisolone 80647.1667 88830.1667 161664.3333 63119.1667 79997.0000 42765.3333 57004.0000 43349.0000 59488.6667 46110.0000 54185.0000 95471.6667 101950.0000 42913.0000 2_3-Dioxogulonicacid 104517.1667 151027.6667 227248.0000 122585.8333 71088.3333 133212.1667 144144.3333 84031.3333 157417.6667 200171.6667 102779.3333 103690.0000 233020.3333 153771.6667 25-hydroxyvitaminD225-(beta-glucuronide)/25hydroxyergocalciferol25-(beta-glucuronide) 30586.3333 24555.5000 21373.0000 17067.0000 17041.6667 18545.1667 11375.8333 39358.0000 21480.6667 16583.6667 16879.3333 17732.3333 18835.3333 27433.0000 25-hydroxyvitaminD225-(beta-glucuronide)/25hydroxyergocalciferol25-(beta-glucuronide)+2.0046735 18398.1667 20043.0000 18835.3333 10468.1667 11395.7500 12117.6667 9977.0000 24077.3333 14264.6667 10886.6667 9337.0000 11739.5000 11495.0000 20161.6667 2-Hydroxyadipicacid 688862.0000 959215.4000 884434.5000 1050881.6667 864490.8000 735505.6667 919196.7500 389129.0000 341779.0000 296386.0000 358608.5000 424822.6667 2-oxoisocaproicacid 498275.1667 320516.8333 324811.3333 166728.0000 150672.6000 155579.5000 122349.5000 500784.0000 232031.3333 204786.0000 179671.6667 182594.3333 137252.3333 470846.3333 3-(a-Naphthoxy)lacticacidglucuronide 2118.0000 11824.0000 15056.0000 3094.0000 5492.0000 3430.0000 3431.0000 3069.0000 3-Methylglutarylcarnitine 68335.2500 39875.6667 46310.1667 21004.8333 19102.2000 29971.6667 52788.5000 21289.3333 30365.3333 48000.0000 20612.3333 39586.3333 32322.6667 24185.0000 3-methyl-nonanoicacid 67214.6667 40965.6667 66991.8333 61568.5000 109287.8333 80833.0000 56699.8333 116744.3333 69252.0000 95843.3333 80998.3333 80488.3333 70871.0000 83899.6667 4-heptanone 411563.8333 202876.0000 459696.3333 669660.5000 487458.8000 419649.0000 645009.0000 412478.0000 600051.3333 499519.3333 495047.3333 436563.0000 525567.3333 4-Oxo-norfloxacin 21038.0000 30085.3333 23042.0000 19141.3333 38063.3333 35915.6667 21060.0000 4866.0000 8172.6667 9-Decenoicacid 20685.0000 22780.5000 19231.3333 20152.0000 22472.7500 23284.6000 23969.4000 20882.6667 21801.0000 11117.0000 20582.6667 20887.0000 17729.5000 Adipicacid 360731.3333 78737.2000 68904.6667 78677.6000 178565.0000 96981.6000 418023.7500 32123.0000 50481.3333 a-hydroxybutyrate 364037.0000 108773.3333 142818.3333 248666.6667 174507.7500 392502.3333 154817.1667 127595.3333 42861.0000 101265.6667 63923.5000 AlaLysLys 12119.0000 5720.6667 11961.6667 19141.3333 18271.2000 10245.3333 13947.2000 4703.0000 6210.5000 Alanine 76157.6000 61146.2000 74075.0000 62828.6667 51128.2500 70180.6667 66000.5000 79403.6667 58278.0000 93390.0000 74186.0000 68387.3333 79626.3333 87239.3333 Anhydrotetracycline 2721.0000 2374.0000 3962.5000 4032.3333 3224.6667 2867.0000 4125.0000 5562.6667 3910.3333 3814.3333 4817.6667 2430.0000 ArgSerMet 39510.8000 32071.0000 26465.3333 26608.1667 24742.8000 23699.4000 25516.8000 42859.6667 13472.3333 23755.0000 24706.6667 28726.0000 28785.6667 55282.0000 b-D-Glucopyranosiduronicacid 196067.6667 81263.3333 73035.4000 91334.6667 120223.8333 103157.1667 51955.0000 134819.0000 45343.3333 64284.6667 76736.0000 49008.6667 39803.6667 Benzene 368628.1667 293112.1667 281793.1667 280011.8333 279357.0000 287594.6667 229102.8333 471673.6667 346434.6667 289894.3333 223833.0000 285117.3333 218770.0000 329209.0000 beta-D-Fucose 415522.4000 798437.3333 238343.6667 271688.2000 246471.0000 270980.3333 322463.5000 549033.6667 340260.3333 233291.0000 268092.0000 199671.0000 CysGlnGln 76104.0000 39178.1667 43553.0000 34565.6667 47109.0000 68703.0000 59839.0000 5013.0000 10793.0000 Cystathioninesulfoxide 13334.0000 13085.3333 8271.0000 10007.6667 15134.3333 20723.0000 Dehydroascorbicacid 21168.2000 28671.2500 41162.6667 22904.6000 18708.7500 28121.7500 29116.0000 16123.6667 28996.3333 36499.3333 27517.0000 22767.6667 42164.6667 27317.6667 Delphinidin 41768.4000 54868.6667 61580.8000 50752.8000 73829.0000 54716.3333 58834.0000 20915.0000 24018.0000 35775.0000 37390.0000 36091.0000 41806.3333 35011.0000 Diamorphine(heroin) 17812.5000 11272.5000 6382.5000 7711.0000 7560.3333 9137.0000 Diethylpropion(metaboliteV-glucuronide) 14393.5000 7501.3333 6267.5000 11330.3333 5027.5000 6931.3333 DL-2-Aminooctanoicacid 982658.5000 1180990.6667 680556.1667 921735.5000 1231292.5000 379980.8333 751110.0000 952109.3333 753933.3333 1947076.6667 1204075.6667 1238094.3333 1048486.0000 1315642.6667 (E)-2-Methylglutaconicacid 791247.0000 709536.2000 368863.0000 627280.3333 711824.3333 555569.2000 460118.5000 310194.0000 341552.6667 297534.3333 316694.0000 292183.0000 362388.3333 278539.3333 Estronesulfate 12742.0000 8691.0000 6430.0000 14496.0000 7555.0000 26304.0000 Ethosuximide 17147.5000 7323.0000 10573.5000 40165.0000 18009.5000 40810.0000 49330.6667 34622.0000 GibberellinA8-catabolite 46853.1667 32839.5000 38176.0000 5911.8333 5814.5000 8169.5000 7459.6667 44515.3333 19956.0000 5811.6667 6735.6667 6287.6667 6871.6667 42356.0000 Glutaral(Glutaraldehyde) 1250608.0000 830792.5000 603070.0000 1128028.5000 1024160.0000 658042.5000 1504457.0000 Glycerol 191252.8333 159536.0000 165406.3333 76664.8333 77171.5000 106589.6667 73648.1667 205159.6667 129438.3333 79724.3333 73949.6667 77981.0000 85622.3333 219946.3333 GPA(O-14:0/O-14:0)[U] 44292.3333 46946.0000 41565.0000 47750.5000 47937.0000 43832.0000 49033.5000 44216.0000 45445.5000 42233.5000 46958.0000 44424.0000 42574.5000 GPEtn(6:0/6:0) 145384.5000 67905.3333 61821.8333 93640.3333 121953.0000 68308.0000 57354.6667 115518.3333 82938.3333 94993.3333 98633.0000 89568.0000 47679.3333 184659.3333 HisSerVal 12208.0000 3635.0000 7030.3333 4519.0000 7657.6667 5753.3333 3855.0000 4911.0000 Homoarginine 44214.1667 73223.8000 78669.0000 47654.0000 64381.5000 73277.0000 46762.3333 37211.3333 47824.0000 70359.3333 18215.0000 93367.0000 47017.0000 Hydroxychloroquine 508345.3333 438397.5000 267464.1667 193349.6667 227464.0000 236415.0000 229383.3333 51749.0000 87221.3333 113767.6667 76755.6667 76372.0000 125410.6667 Hydroxyhydroquinone 207021.8000 196195.0000 180976.0000 165422.0000 182212.3333 156439.0000 164758.8333 87844.3333 64343.6667 76629.0000 78750.6667 Hydroxypentobarbital 170520.0000 252837.0000 108091.0000 23852.6667 448349.3333 105930.0000 315031.0000 Hydroxypentobarbital+7.397446 85360.6667 107095.1667 37022.8333 18220.8000 24856.2500 66913.3333 104141.8333 25235.0000 35348.6667 6991.5000 15869.5000 15124.0000 IleAsp 132254.6667 113190.0000 76730.8333 110304.8333 132833.8333 93421.1667 10831.8000 173536.6667 152958.0000 165934.3333 110566.6667 9036.0000 11626.3333 Isobutylglycine 50873.0000 16589.0000 24605.3333 34461.3333 16334.0000 28211.5000 44420.0000 13948.0000 33033.0000 43270.0000 26028.0000 15119.0000 Isobutyrylcarnitine 157650.3333 153228.1667 98200.0000 128471.5000 118287.1667 78607.1667 371161.5000 175304.3333 39577.3333 89111.6667 115900.6667 143332.6667 104945.0000 219486.6667 Isobutyrylcarnitine+5.3823495 65345.1667 118431.0000 45984.3333 107435.3333 78205.6667 44400.8333 164825.5000 87914.0000 57453.0000 383529.6667 90397.6667 58962.3333 143373.0000 191265.6667 Limonene-1_2-epoxide 57512.1667 13943.4000 51230.6667 15188.8000 42206.5000 51422.3333 9148.6667 7193.0000 12407.0000 18693.6667 61205.3333 Muramicacid 28444.6667 20046.5000 15985.6667 16039.3333 17420.3333 14860.3333 20659.5000 11707.0000 12972.0000 Myricetin 11509.6667 13680.3333 9130.3333 14840.3333 16012.8000 15210.0000 13160.6000 7950.0000 8933.0000 12778.5000 11706.6667 7491.5000 N4-Acetylsulfadoxine 30739.0000 18571.7500 11693.0000 17294.0000 18962.3333 21618.0000 9845.6667 N-Acetyl-DL-tryptophan 54458.3333 8857.0000 28622.6667 24479.3333 11572.5000 13777.0000 11257.0000 9324.0000 Nadolol 211724.5000 58151.0000 128127.0000 114742.0000 141042.2500 61702.2500 242823.4000 162109.5000 56143.0000 304158.0000 202815.0000 157735.0000 114703.6667 353084.3333 Nizatidine 10247.6667 10623.6667 10847.6000 10114.5000 17724.4000 10380.0000 8869.0000 11457.5000 10217.5000 11977.0000 10658.5000 11036.3333 10486.3333 12696.0000 O-decanoyl-R-carnitine 253891.0000 157302.8333 132914.8333 115079.0000 81356.6667 72844.1667 146870.8333 185881.3333 45731.0000 167687.3333 220674.0000 140091.6667 284544.3333 515278.3333 O-Desmethyloxotolrestatsulfate 44742.5000 49653.8000 35711.3333 32443.8000 18873.5000 40868.5000 62677.0000 26150.6667 30395.3333 26007.0000 24843.0000 26980.5000 48917.5000 52271.0000 O-propanoyl-carnitine 416609.0000 353119.7500 255472.0000 480892.0000 417486.2000 273318.5000 568327.2000 672893.6667 192633.6667 515493.3333 543790.0000 543261.6667 436636.3333 773086.6667 Oxolan-3-one 158573.0000 162431.8000 151198.6667 161418.8333 173277.3333 196327.5000 191535.0000 146882.0000 166190.0000 148600.6667 149207.0000 170439.3333 133738.0000 197785.5000 pipecolicacid 167896.0000 99555.0000 186029.8333 162251.0000 144530.1667 248765.5000 82709.5000 340202.3333 339276.3333 470046.0000 207024.6667 174679.3333 213056.3333 297791.6667 Podophyllotoxin(Podophyllum) 13540.5000 13619.5000 18281.0000 12273.6667 10294.7500 17096.0000 8796.5000 10225.0000 21336.0000 14003.0000 15972.0000 13514.3333 ProHisHis 15178.0000 10993.5000 8757.0000 22657.8000 10173.6667 9585.8000 14402.0000 3756.0000 4091.0000 7237.0000 11710.3333 ProPhe 10750.5000 5032.6000 5676.0000 8163.0000 12185.3333 9181.0000 9958.0000 6382.6667 5963.0000 12349.0000 Pyroglutamicacid 384026.8333 288724.6000 221035.5000 201542.8333 234592.4000 180483.0000 263994.0000 321894.3333 517505.6667 283654.3333 285860.6667 194469.3333 324678.0000 357445.0000 Pyroglutamicacid+1.5019361 1995627.6667 1246836.8333 1004356.6667 1891611.1667 1640078.5000 1309432.3333 1067670.6667 1781012.3333 1380137.3333 3459353.3333 1397737.3333 1590775.6667 664515.6667 2741620.6667 Symmetricdimethylarginine 361353.5000 351028.3333 320268.5000 355036.5000 333085.5000 377254.3333 446792.5000 187047.0000 154667.0000 255543.3333 227031.3333 335987.5000 328476.6667 259669.0000 tetrahydroxyalmitrine 39142.7500 22748.0000 16716.1667 10526.8333 8768.0000 7470.0000 6543.6667 40605.0000 31690.6667 19748.6667 13253.0000 12945.0000 7551.6667 10926.0000 Tranexamicacid 82941.6667 68358.6667 48706.5000 220986.1667 104916.1667 136984.5000 82813.8333 99514.3333 45973.0000 381199.6667 215307.6667 203678.0000 74826.6667 246804.0000 TrpArgAla 109032.3333 92328.6667 52310.1667 81089.1667 163896.5000 88483.6667 125559.3333 83295.0000 12777.6667 61579.0000 46974.3333 89437.0000 82509.0000 70172.6667 C5 H6 N4 O4 S 1 1 1 23448 25762 31030 34618 42586 1 1 1 26874 23732 38300 C6 H9 Cl O2 S3 23739 12590 25661 28416 28479 30546 29817 29609 36401 27330 35459 28397 27361 12825 C11 H17 N5 O4 S2 21732 11037 1 16720 18951 10053 21363 17546 4743 12987 12963 17778 5463 19373 C11 H25 N5 O4 32165 39559 20292 60950 87652 52909 51088 72286 24608 66557 45503 63926 1 117488 C21 H Cl3 O6 S3 1 1 1 1 1 1 1 93128 1 1 1 1 23332 1 C5 H8 N2 O8 106757 141473 134085 159796 1 163405 152920 1 101730 1 144653 1 1 127552 C6 H10 N2 O10 52509 63815 61060 70011 75181 73076 60610 53454 42781 67290 63110 63580 69455 51519 C12 H27 N5 O4 1 11586 9013 10433 8729 23537 14381 12426 1 17794 18641 12474 11462 9410 C4 H5 N O 123929 93471 68371 67651 65259 56272 49981 110371 113085 75378 73937 58205 1 65868 C6 H14 Cl2 N2 O4 S4 184567 231882 239062 172353 143347 178652 137113 196424 130655 156931 169354 140847 101739 184137 C11 H8 Cl2 N2 O3 S 1 306588 1 1 229847 238613 216301 256740 194492 229636 218526 208742 262005 251922 Pyroglutamic acid 488844 332732 226546 211506 242042 206607 308892 324132 495617 304759 300512 182867 328182 426791 C10 H28 N4 O2 S2 1 1 1 9579 13769 7078 26511 9314 1 1 11137 14444 7657 24282 C7 H16 N2 O7 15152 121983 153424 146371 18003 1 1 1 79844 1 1 166086 14815 219997 C5 H9 Cl N2 O8 551151 679478 676003 543914 524456 545247 475477 559148 433312 480964 488158 459320 601958 562357 C5 H4 O2 33105 38709 38215 29698 32922 40626 31509 33870 31455 28762 28455 32523 1 1 C16 H17 Cl N4 O6 S 9820 11240 8830 1 8653 6122 11456 1 1 8808 1 1 13201 18294 C8 H14 Cl N3 S 1 34858 26206 25150 20021 21319 21955 1 1 22285 31239 1 28774 1 C12 H15 Cl3 N14 S3 13270 20340 20767 5324 12526 1 7964 12467 1 10063 11281 1 5964 12335 C19 H8 Cl N7 O2 6886 8309 1 1 6578 1 1 6034 1 1 7220 1 12572 7104 (E)-2-Methylglutaconic acid 297021 388488 369874 364261 358059 383877 326440 300116 356570 290744 319110 294578 354458 277623 C10 H24 N2 O3 84923 96167 37348 217275 112331 98956 111007 131353 37856 121574 100020 147732 26167 140603 C10 H25 N3 O7 S 115669 45391 43849 69504 63988 71488 94855 81290 57991 54357 55712 86829 15976 51196 C5 H9 N7 O 270244 388027 295757 462929 594030 337289 932504 385443 183398 389959 572882 689167 896446 1101034 C17 H20 Cl2 N2 O9 S 47868 77241 1 46552 46932 49492 39955 51266 40382 39616 44376 38456 48152 49938 C10 H4 O 1 12197 11926 1 6593 6137 14799 7498 9514 8960 15856 1 1 1 C11 H21 Cl N2 O14 1 261322 238812 166521 169807 170283 130428 162966 1 124641 139584 129352 171254 160121 C23 H Cl3 N2 30428 10917 14718 1 1 1 10834 21622 9871 1 1 9190 1 15180 C12 H23 N O3 S 73074 43692 34476 29453 27631 18875 34954 45404 45672 36431 27147 42309 1 22765 C6 H5 Cl N2 S 206832 180901 213895 109421 107735 117142 109582 178612 100679 122956 104017 107818 141301 165075 C7 H14 N6 O7 342448 511074 495266 237329 246441 282278 225803 333744 257464 204382 211071 203619 260195 358654 C9 H13 Cl N2 O3 S 33435 1 27690 1 1 13741 12671 16857 10346 14326 12036 1 15307 18323 C9 H4 N2 O2 25790 1 1 15722 1 1 20603 22659 1 18223 1 1 22369 46007 C13 H6 O6 1 64981 32592 18558 1 19189 16970 60082 43960 16912 17169 17957 5226 37160 C6 H12 N2 O 62321 64771 81426 22809 1 45717 24732 64615 42712 47627 72158 49292 56624 84330 C18 H16 Cl N5 S3 12224 10453 1 1 6563 1 1 1 1 4384 1 5786 1 1 C11 H18 Cl N7 S 1 49236 116092 74754 97367 89343 88127 91031 70413 59552 69430 82680 77505 146911 C15 H13 N7 O S 1 1 17668 15921 16868 12978 1 19477 11828 10056 12977 14683 10838 19960 C3 H8 Cl3 N3 O4 8833 11409 1 6527 7185 7062 1 10017 1 6282 1 6915 1 11111 C16 H20 S 1 1 11076 1 15717 14635 1 1 1 1 1 22959 22989 1 C18 H22 O6 S 17884 17957 25783 6134 1 1 17251 75224 58405 43959 37018 51731 42898 103292 C4 H6 N6 O3 50540 40902 65035 37277 33376 17042 83661 293739 217635 185693 182276 291391 220668 560260 Estrone sulfate 1 1 1 1 1 1 1 1 12344 1 6667 15026 7008 26346 C15 H32 N2 S2 22044 16322 16415 17527 20151 1 8357 33642 9847 25571 16762 12538 14931 26431 pipecolic acid 154880 102793 237215 176761 124453 365141 97873 354336 343828 517998 186067 165054 175415 235767 Ala Lys Lys 1 1 1 1 4049 1 1 1 1 1 1 1 1 7055 Symmetric dimethylarginine 196158 239984 163278 233214 216701 265766 283714 187836 159664 260854 223366 316521 328036 264436 C18 H26 N6 O8 1 1 1 1 1 323441 324483 1 1 1 1 351234 382526 355123 C10 H16 N2 O4 214216 91022 105548 100513 128641 49982 61058 227559 56319 219914 70778 232718 59901 81340 Pro His His 1 1 1 1 19143 1 4420 1 1 1 1 7237 1 13983 C5 H4 N2 O9 11446 31170 33418 19739 13996 20987 16007 20548 15801 29036 25384 19806 33150 33343 C12 H19 N5 O2 S 10558 1 1 1 13219 9840 14330 18157 1 24632 1 16433 17334 12370 C6 H5 N O3 23767 23786 71961 38930 23202 67257 30937 17628 93053 29115 35488 60275 26250 1 Gibberellin A8-catabolite 51112 56344 67597 4846 5572 7951 7082 44811 20447 5740 6495 6020 7424 45013 2,3-Dioxogulonic acid 82209 179648 237583 64203 35218 108781 118656 93038 161513 196156 82718 122360 235569 157003 Dehydroascorbic acid 16539 1 42076 21510 1 1 21103 17040 29099 36090 28152 23230 43758 26275 DL-2-Aminooctanoic acid 1093316 1347954 766892 987306 1353781 382635 845387 936912 761789 1944015 1211542 1230021 1070357 1344181 Podophyllotoxin (Podophyllum) 1 13359 17275 1 11953 1 19555 1 10225 1 1 13657 16566 14291 C13 H8 O3 81874 63482 41831 49934 50762 48179 37098 1 1 54716 39453 36766 41051 34022 Tranexamic acid 108207 69209 57196 283378 106523 152755 93896 105619 50346 384705 213047 212906 83676 254328 C11 H19 N O6 130847 88762 61842 88054 87121 55747 60680 260031 100486 81543 187577 89319 20066 66723 C11 H21 N O7 728483 470104 365097 509381 551736 358221 393050 1544994 575244 439451 1111512 478046 107748 399065 C31 H53 N O6 S 17174 8176 8277 7754 8320 1 1 21013 7368 11578 8261 1 8726 6531 C17 H19 N5 O S 81233 45405 50867 38005 38695 25553 28461 98363 40335 59421 43235 28783 41637 43254 C7 H11 N7 O2 1 1 62659 48807 35680 43189 1 47441 57899 50604 54314 58266 1 116862 C4 H4 O2 125464 276167 235720 209085 120701 150039 253498 222323 281190 231663 253789 210555 338543 355679 C18 H30 N8 O S 1 1 9691658 8703847 1 6041532 1 9025686 1.08E+07 9634836 1 8554816 1 1.31E+07 O-Desmethyloxotolrestat sulfate 11202 1 1 29037 11733 1 1 21893 35761 1 18491 25220 54267 56480 C17 H22 O S3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Pyroglutamic acid + 1.5019361 2382479 1625042 1295100 2263889 1914269 1892804 1668472 1831237 1450646 3464779 1369007 1549041 660378 2807817 C4 H5 N O + 1.4996665 401833 288977 218915 371370 322504 333177 305775 323058 273176 524672 256377 274895 1928347 478259 C17 H23 N O S2 31985 25398 19207 21325 10863 12098 7082 23086 21920 26383 13433 10190 1 11272 C34 H22 8609 10889 16985 14885 1 1 6325 12072 5239 19429 18932 6069 10480 1 C19 H22 O8 55986 85862 29740 17062 23672 25845 31071 65497 36125 22422 1 24965 1 27937 25-hydroxyvitamin D2 25-(beta-glucuronide) / 25 hydroxyergocalciferol 25-(beta-glucuronide) 33822 32757 32385 15936 18561 19565 14187 43723 24411 17334 16348 18282 20200 28472 2-oxoisocaproic acid 418823 505517 489481 148369 181242 143098 127474 467158 209927 198239 198346 170908 131437 467698 b-D-Glucopyranosiduronic acid 88948 35028 21295 49388 61937 52432 38258 127928 43632 66805 74792 54356 1 42345 C11 H21 N O5 1 95023 32653 18314 17604 1 55034 1 1 39079 1 15225 28601 30042 C15 H6 O 26445 23751 21351 9119 14084 1 24265 19210 21630 1 12868 7475 15887 19706 C15 H36 N8 S 36620 89400 87331 1 64814 53638 1 95774 1 80035 1 94883 1 1 25-hydroxyvitamin D2 25-(beta-glucuronide) / 25 hydroxyergocalciferol 25-(beta-glucuronide) + 2.0046735 21472 20567 21398 9351 12812 13365 9724 26921 13749 11168 9308 12056 12033 23279 C32 H55 N O6 147637 157783 108563 107918 103238 77296 66925 209282 72386 118366 108236 109109 114781 86677 C11 H21 N O5 + 2.2395208 1 86670 77787 33760 16823 15451 1 1 93965 1 1 42001 63706 26482 C21 H43 N O2 S3 1 1 1 1 22709 1 7310 1 1 1 1 1 1 15900 C12 H27 N5 O S3 27412 24249 21647 1 1 12879 16681 25187 1 7913 5318 6656 5044 34065 C22 H48 N8 O3 S4 1 1 1 1 1 1 1 18940 1 1 1 1 17380 16329 Arg Ser Met 29123 35752 24104 21149 27982 21786 28223 39878 12518 22821 24482 27758 28783 53323 Trp Arg Ala 24425 43471 16479 34542 73344 45621 67302 83284 13208 64925 44086 89437 104856 71847 C14 H29 N O5 S 1 1 1 1 1 694907 1 1 1 1010683 1014051 1 1 1290973 C27 H55 Cl N10 O11 47664 40243 1 19859 1 20557 23414 71892 1 23957 1 30748 1 31712 C8 H20 N2 O S3 35968 27254 33449 1 1 34167 1 1 1 10727 1 22081 9407 1 C13 H25 N O S2 1 1 1 10875 1 1 1 42783 1 1 1 1 1 1 C6 H10 O2 S 27192 83575 73617 1 12265 1 101970 12660 32981 50141 1 1 15778 28134 C7 H14 O4 28590 30076 20462 1 1 1 1 31537 10580 8692 8492 1 1 36778 C14 H29 N O4 946102 285707 699010 211428 229038 154229 295286 183240 423087 291159 153495 175201 148020 259255 Ile Asp 99563 118415 67073 110970 115590 65975 8142 168192 1 150011 170093 110575 9036 10674 C12 H37 N11 S4 22773 10336 10888 14976 12169 5860 7938 17095 6451 13875 16547 11405 7856 8691 C15 H21 N O7 125102 89258 79400 104059 116924 94528 79252 245498 108758 118464 192351 112041 29825 109892 C10 H23 N9 S2 14698 1 1 1 13906 1 8292 23281 1 15263 1 1 1 1 C14 H23 N O6 1 1 1 14135 1 1 1 7568 1 22071 8733 9795 1 22462 Isobutyryl carnitine 99781 75044 87775 114087 76166 51804 231530 173647 41901 88982 118052 142933 107948 228382 C17 H22 N2 O7 57911 16349 18150 53675 51714 42853 39991 90157 34140 44949 45861 52477 1 25333 Isobutyryl carnitine + 5.3823495 36668 124826 43713 85796 74544 37765 130983 85615 59521 384283 92397 58765 142491 199393 C9 H16 N2 O2 415683 239760 275470 415129 216452 549004 483728 404398 147129 283060 225578 283369 254328 360206 C14 H29 N S2 1 26862 21719 45427 1 1 1 1 1 18554 1 1 1 18802 C8 H17 N O 12030 17283 12266 1 1 4073 7866 1 10376 1 1 1 1 13235 C7 H11 N O 3060951 4541888 1164691 485447 714241 698793 793899 4106676 926986 748119 1 667178 184372 1379122 Limonene-1,2-epoxide 53935 1 9837 48420 17549 41336 55967 8416 1 1 1 1 18655 63972 C15 H27 N O6 12030 25843 45788 14405 11619 10491 15275 22113 33642 51135 20915 28890 34491 29611 C27 H27 N S 14803 1 1 1 13152 1 1 10228 1 1 1 8665 1 22913 Pro Phe 11636 1 1 5908 1 1 8318 10924 1 9139 9346 5205 1 11720 C15 H21 N O4 1 1 56416 1 32808 18656 98158 78050 1 51539 1 1 90682 89093 C16 H26 N14 15057 14209 17487 16418 13094 28161 11295 14049 10233 11474 12669 13273 19227 13891 C25 H53 N O8 S2 11969 11666 10939 11059 11381 11703 10654 14667 10285 11508 11585 11023 10619 13148 C18 H35 N O S2 1 13641 1 1 1 1 1 1 6958 16737 11088 1 1 10271 C28 H49 N O6 S2 6763 1 1 5176 1 1 1 9704 6203 6633 10714 6391 1 6936 C8 H18 O3 680616 718945 679802 690482 972873 882216 721649 909222 896543 901271 649845 795977 927118 1027029 C15 H27 N O4 32214 64985 30594 19464 1 1 24913 38545 20855 30079 22201 32362 15401 36077 C18 H25 Cl2 N O3 172861 216080 168835 62750 92849 46705 91010 171395 99726 102815 63063 42929 64915 57626 C13 H23 N11 O2 1 1 1 15010 1 12695 9785 13150 14249 1 16210 14162 12519 18774 C13 H25 N O3 96931 103111 115777 90102 80146 82062 76908 88215 83831 101605 99354 88081 90624 166627 C23 H35 N S 1 41590 1 1 1 1 1 1 1 1 1 1 1 35127 3-methyl-nonanoic acid 71811 50021 69770 55965 94580 86053 69899 121366 73886 95379 79060 79874 69533 88193 C11 H19 N7 1 100289 237987 76213 76059 101565 1 110076 1 88330 83275 91815 98312 392871 C19 H35 N O4 1 59529 15857 1 1 1 15522 14899 9921 22220 22160 1 22044 337669 C17 H33 N O2 S2 20425 16487 23080 22163 15498 19165 18388 20410 23443 17222 17707 20728 19001 14675 C13 H16 O3 32920 41270 35801 40524 47454 45870 36887 34585 39908 54678 48571 33520 38179 30151 9-Decenoic acid 1 20299 1 21328 1 1 24393 22298 1 1 1 19112 21798 18596 C5 H4 O5 1 8583 1 1 8025 1 8781 1 6791 1 6134 6728 1 1 C10 H2 N2 O3 S5 16698 1 15311 22098 1 1 1 1 1 1 1 1 1 1 C4 Cl2 N2 O4 S4 1 1 1 1 1 1 26110 29483 1 15825 29674 25570 25542 23628 C7 H3 Cl N4 O5 S 1 1 1 10682 1 1 10839 1 1 1 1 1 1 1 C5 H12 N2 O6 S 1 1 1 1 1 1 1 1 1 1 1 1 5195 1 C3 H3 Cl3 N2 O S 51315 44392 48770 1 45890 31086 1 44093 46574 34165 56796 21224 36988 28983 C13 H7 Cl N4 S 1 4027 1 1 1 1 8690 11724 1 1 1 1 1 1 C4 H12 N2 O2 S2 6890 7339 1 1 4809 1 1 8100 1 6545 1 1 6390 22496 C14 H15 N O S 4310 1 3444 1 1 1 4331 5226 1 1 1 1 1 1 C5 H4 O3 1 1 1 12377 1 1 1 1 1 1 1 1 1 1 C25 H4 N2 O4 S 1 1 3179 1 3733 1 3534 1 1 1 1 1 3367 1 C10 H4 N2 S4 1 1 1 13430 1 9447 1 1 1 1 1 1 14812 1 C15 H2 Cl2 O10 S3 1 1 1 1 1 1 1 17061 1 1 1 1 5698 1 3-(a-Naphthoxy)lactic acid glucuronide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C11 H22 N2 O11 S 1 1 1 1 1 2700 1 1 1 1 1 1 1 1 C14 H19 Cl N8 O2 S3 6343 6913 5445 1 1 1 6433 1 1 1 1 1 1 1 C20 H10 N4 O 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C7 H11 Cl3 O8 S2 10933 1 1 7586 1 1 1 1 1 1 1 1 13652 9248 C15 H13 Cl N12 O5 S 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C20 H44 N4 O4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C16 H5 Cl3 O2 11808 12621 24237 11135 9064 1 1 12271 6942 1 1 1 1 1 C22 H46 N4 O 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C12 H12 O2 S 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C4 H4 O 30613 1 1 1 1 1 53216 37690 1 14389 1 64393 1 1 2-Hydroxyadipic acid 1 500361 454778 1 1 436445 1 1 1 341779 1 358130 342317 1 C8 H18 N2 O S2 49902 30284 1 15398 1 23420 17808 55903 39571 13582 71214 15268 1 28787 C14 H30 N2 O14 S 1 1 1 1 1 1 1 1 3743 1 1 1 1 1 Muramic acid 1 1 1 1 1 1 1 18653 11793 1 1 1 1 1 C14 H21 N O3 S 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C16 H26 Cl N O3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C19 H23 N O3 S 1 1 1 1 8032 7701 1 1 1 1 1 1 1 1 His Ser Val 3571 1 1 1 1 1 1 1 1 1 1 1 1 1 C10 H21 N O4 106056 167631 27213 22698 1 26276 36765 109388 57142 27620 1 27901 6184 1 C11 H19 N O7 52282 25283 15059 31084 1 1 13054 86917 60909 23077 63063 22141 1 14178 C12 H10 O S 1 1 1 79546 111619 1 69746 1 1 1 96052 117391 85875 1 C15 H16 O2 S 1 1 1 1 1 1 1 1 7801 1 1 1 23006 1 C11 H23 Cl O3 S2 1 1 1 1 1 1 1 1 1 1 18015 1 18809 1 C14 H21 Cl N4 O6 1 1 6705 1 1 1 1 1 1 1 1 1 1 1 C10 H27 N9 S2 1 1 1 1 1 1 1 10131 1 1 7419 1 1 1 C13 H21 N11 O S 1 1 1 8562 1 1 1 21474 1 6620 19101 1 1 1 C21 H31 N O5 S2 29306 11429 10858 15603 12669 8065 7594 40522 11580 25224 20303 9694 11789 1 C12 H19 N O2 S2 1 1 1 1 9143 1 1 15828 10494 7942 12532 7714 1 1 C15 H12 N4 O 136964 193231 34351 115904 35651 124513 23255 48506 167226 66828 1 133392 1 60126 C12 H19 N7 S2 8852 1 1 1 1 1 1 11535 1 1 1 1 1 1 C11 H28 N4 O7 S 1 78365 88752 1 1 1 1 84931 1 1 1 100000 71103 1 C23 H33 N5 S3 1 1 1 1 9779 1 1 12989 1 1 8372 1 1 12893 C25 H37 N O5 S3 8814 8958 7185 12765 12308 1 1 18255 1 19384 14593 13089 12093 1 C21 H25 N5 O S2 8100 12238 8786 11331 14710 8121 1 23560 1 23530 14531 15635 15593 1 C5 H10 N6 S 1 55489 24365 13026 1 12746 1 1 44319 1 16502 13020 1 1 C9 H16 O3 S 1 222721 105766 48258 43835 13857 112480 1 210903 101529 84463 73499 124130 1 C10 H18 N4 O7 S 1 17873 1 1 1 1 1 1 13447 1 1 1 7873 1 C10 H7 Cl N6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C16 H33 N7 O3 S2 1 36536 18993 21809 1 15768 16428 14096 23974 32499 25153 20928 29914 1 18-bromo-9Z,17E-Octadecadiene-7,15-diynoic acid 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Cystathionine sulfoxide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Cys Gln Gln 1 10885 1 1 1 1 9295 1 1 1 1 1 12046 1 C17 H33 N S3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C12 H23 N5 O6 S 1 24814 1 6131 8126 9593 20070 1 9965 1 8343 7783 1 1 C16 H19 N S 1 1 1 1 1 1 1 1 1 1 1 1 10066 1 C26 H28 O2 S 1 1 1 1 1 1 27401 1 11218 24279 1 17357 28209 1 C24 H36 N6 S3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C40 H41 N15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C6 H16 Cl2 N2 1 20535 1 1 1 10022 1 1 1 1 1 9327 1 1 Glutaral (Glutaraldehyde) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Adipic acid 1 61417 26480 17244 1 30762 1 1 1 1 1 32123 41500 1 Diamorphine (heroin) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C18 H22 N2 S2 1 8639 1 1 1 1 5801 6100 9538 11769 10472 4714 1 1 C11 H18 N4 O2 1 7974729 1 1 1 8906293 8476530 4788241 9121318 9011660 5323276 1 1 1 Hydroxypentobarbital + 7.397446 1 101410 22909 13531 1 15485 32995 1 21675 28641 1 1 11342 1 C16 H15 N O5 1 1 1 6110 5654 7255 1 1 1 18942 8515 1 1 1 C7 H17 Cl N4 O2 1 20996 1 1 9877 11849 1 9208 9206 1 1 9061 9179 11629 C29 H28 N6 O 1 13903 1 1 1 1 1 1 1 1 1 1 11248 1 C5 H9 Cl S 111431 41742 52157 5313 1 5596 5839 1 1 32584 1 6486 1 8566 C24 H10 N4 O4 1 1 1 11261 1 8754 1 1 1 1 11658 1 1 9226 C28 H56 N6 O3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Diethylpropion(metabolite V-glucuronide) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C15 H14 N6 O S 1 1 1 1 9516 17933 1 1 1 1 1 15292 20526 1 C3 H4 N2 O5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C6 H13 N5 O S 1 23381 1 1 7972 12973 20921 1 21578 13186 1 11833 1 1 17beta-Estradiol 17-(beta-D-glucuronide) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C17 H29 N O3 S 1 1 1 9095 9722 1 1 20807 1 16220 14006 1 1 1 C10 H8 N2 O5 17564 18492 21529 23620 11779 1 1 1 1 1 23504 1 18806 1 C5 H7 Cl S 43472 1 23618 13987 28810 13812 10915 11861 1 1 64295 32386 1 1 C11 H21 N3 O5 12604 16166 1 15209 14627 1 1 1 1 8164 1 1 1 1 C10 H9 Cl N2 O6 S3 1 1 1 1 4109 1 1 7632 4697 4374 5464 1 4502 1 C15 H23 N11 O4 9647 1 1 1 1 4990 1 17123 7120 7838 5820 1 1 1 C21 H31 N O2 S2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 17beta-Estradiol17-(beta-D-glucuronide) 447.2041 2.3179998 Mayo_RI 5281887 18-bromo-9Z,17E-Octadecadiene-7,15-diynoicacid 350.0887 2.2564287 Mayo_RI 9543591 20alpha-Dihydroprednisolone 362.2084 10.190271 Mayo_RI 2,3-Dioxogulonicacid 192.027 1.2307304 Mayo_RI 25-hydroxyvitaminD225-(beta-glucuronide)/25hydroxyergocalciferol25-(beta-glucuronide) 588.3633 1.8222218 Mayo_RI 9547260 25-hydroxyvitaminD225-(beta-glucuronide)/25hydroxyergocalciferol25-(beta-glucuronide)+2.0046735 588.3632 2.0046735 Mayo_RI 2-Hydroxyadipicacid 162.0528 0.9135898 Mayo_RI 2-oxoisocaproicacid 130.0628 1.8278003 Mayo_RI 70 3-(a-Naphthoxy)lacticacidglucuronide 408.1048 0.88399994 Mayo_RI 3-Methylglutarylcarnitine 289.1523 4.4941993 Mayo_RI 128145 3-methyl-nonanoicacid 172.1461 11.118601 Mayo_RI 232569 4-heptanone 114.1044 11.119523 Mayo_RI 31246 4-Oxo-norfloxacin 333.1138 0.93841666 Mayo_RI 9-Decenoicacid 170.1305 12.058001 Mayo_RI 61743 Adipicacid 146.0574 3.311857 Mayo_RI 196 a-hydroxybutyrate 104.0475 2.2699285 Mayo_RI AlaLysLys 345.2365 1.0233572 Mayo_RI Alanine 89.0481 2.102339 Mayo_RI 602 Anhydrotetracycline 426.1429 0.8057143 Mayo_RI 54742575 ArgSerMet 392.1831 2.321678 Mayo_RI b-D-Glucopyranosiduronicacid 343.1259 1.9244074 Mayo_RI Benzene 78.0473 6.3511105 Mayo_RI 71308903 beta-D-Fucose 164.0681 1.7912811 Mayo_RI 439650 CysGlnGln 377.1354 2.2827 Mayo_RI Cystathioninesulfoxide 238.063 2.2755384 Mayo_RI Dehydroascorbicacid 174.0162 1.2327964 Mayo_RI Delphinidin 338.0198 0.8841034 Mayo_RI 68245 Diamorphine(heroin) 369.1592 4.0409284 Mayo_RI Diethylpropion(metaboliteV-glucuronide) 397.1751 1.2003332 Mayo_RI DL-2-Aminooctanoicacid 159.1258 1.2846193 Mayo_RI (E)-2-Methylglutaconicacid 144.0421 0.91237485 Mayo_RI Estronesulfate 350.1189 0.9971251 Mayo_RI 3001028 Ethosuximide 141.0788 1.2537223 Mayo_RI GibberellinA8-catabolite 362.1355 1.2262932 Mayo_RI 443463 Glutaral(Glutaraldehyde) 100.0522 3.295428 Mayo_RI Glycerol 92.0473 0.96184146 Mayo_RI 11126194 GPA(O-14:0/O-14:0)[U] 564.4534 6.9761853 Mayo_RI GPEtn(6:0/6:0) 411.2021 8.403666 Mayo_RI HisSerVal 341.1698 1.073263 Mayo_RI Homoarginine 188.127 0.92241025 Mayo_RI 3626 Hydroxychloroquine 335.1747 2.291617 Mayo_RI 3652 Hydroxyhydroquinone 126.0317 0.90914285 Mayo_RI Hydroxypentobarbital 242.1257 7.07445 Mayo_RI Hydroxypentobarbital+7.397446 242.1265 7.397446 Mayo_RI IleAsp 246.121 3.9514906 Mayo_RI Isobutylglycine 268.1163 1.2835714 Mayo_RI Isobutyrylcarnitine 231.1471 5.154031 Mayo_RI Isobutyrylcarnitine+5.3823495 231.147 5.3823495 Mayo_RI Limonene-1,2-epoxide 152.1203 7.2663126 Mayo_RI 441245 Muramicacid 251.1002 0.9241364 Mayo_RI 433580 Myricetin 318.0366 2.1177058 Mayo_RI 5281672 N4-Acetylsulfadoxine 352.0847 2.3077896 Mayo_RI 160773 N-Acetyl-DL-tryptophan 246.0994 8.691715 Mayo_RI 2002 Nadolol 309.1937 10.239513 Mayo_RI 39147 Nizatidine 331.1129 12.822276 Mayo_RI 4513 O-decanoyl-R-carnitine 315.2408 11.301664 Mayo_RI 11953821 O-Desmethyloxotolrestatsulfate 407.0299 1.4723169 Mayo_RI O-propanoyl-carnitine 217.1313 3.292714 Mayo_RI 188824 Oxolan-3-one 86.037 9.556681 Mayo_RI 529392 pipecolicacid 129.0788 1.0182538 Mayo_RI 849 Podophyllotoxin(Podophyllum) 414.1292 1.316 Mayo_RI ProHisHis 389.1813 1.1946152 Mayo_RI ProPhe 262.1321 7.6048713 Mayo_RI Pyroglutamicacid 129.0427 0.90044063 Mayo_RI Pyroglutamicacid+1.5019361 129.0425 1.5019361 Mayo_RI Symmetricdimethylarginine 202.1428 1.0362419 Mayo_RI tetrahydroxyalmitrine 545.2582 0.9846364 Mayo_RI Tranexamicacid 157.11 1.3675872 Mayo_RI TrpArgAla 431.2299 2.3208663 Mayo_RI C5 H6 N4 O4 S C6 H9 Cl O2 S3 C11 H17 N5 O4 S2 C11 H25 N5 O4 C21 H Cl3 O6 S3 C5 H8 N2 O8 C6 H10 N2 O10 C12 H27 N5 O4 C4 H5 N O C6 H14 Cl2 N2 O4 S4 C11 H8 Cl2 N2 O3 S Pyroglutamic acid C10 H28 N4 O2 S2 C7 H16 N2 O7 C5 H9 Cl N2 O8 C5 H4 O2 C16 H17 Cl N4 O6 S C8 H14 Cl N3 S C12 H15 Cl3 N14 S3 C19 H8 Cl N7 O2 (E)-2-Methylglutaconic acid C10 H24 N2 O3 C10 H25 N3 O7 S C5 H9 N7 O C17 H20 Cl2 N2 O9 S C10 H4 O C11 H21 Cl N2 O14 C23 H Cl3 N2 C12 H23 N O3 S C6 H5 Cl N2 S C7 H14 N6 O7 C9 H13 Cl N2 O3 S C9 H4 N2 O2 C13 H6 O6 C6 H12 N2 O C18 H16 Cl N5 S3 C11 H18 Cl N7 S C15 H13 N7 O S C3 H8 Cl3 N3 O4 C16 H20 S C18 H22 O6 S C4 H6 N6 O3 Estrone sulfate C15 H32 N2 S2 pipecolic acid Ala Lys Lys Symmetric dimethylarginine C18 H26 N6 O8 C10 H16 N2 O4 Pro His His C5 H4 N2 O9 C12 H19 N5 O2 S C6 H5 N O3 Gibberellin A8-catabolite 2,3-Dioxogulonic acid Dehydroascorbic acid DL-2-Aminooctanoic acid Podophyllotoxin (Podophyllum) C13 H8 O3 Tranexamic acid C11 H19 N O6 C11 H21 N O7 C31 H53 N O6 S C17 H19 N5 O S C7 H11 N7 O2 C4 H4 O2 C18 H30 N8 O S O-Desmethyloxotolrestat sulfate C17 H22 O S3 Pyroglutamic acid + 1.5019361 C4 H5 N O + 1.4996665 C17 H23 N O S2 C34 H22 C19 H22 O8 25-hydroxyvitamin D2 25-(beta-glucuronide) / 25 hydroxyergocalciferol 25-(beta-glucuronide) 2-oxoisocaproic acid b-D-Glucopyranosiduronic acid C11 H21 N O5 C15 H6 O C15 H36 N8 S 25-hydroxyvitamin D2 25-(beta-glucuronide) / 25 hydroxyergocalciferol 25-(beta-glucuronide) + 2.0046735 C32 H55 N O6 C11 H21 N O5 + 2.2395208 C21 H43 N O2 S3 C12 H27 N5 O S3 C22 H48 N8 O3 S4 Arg Ser Met Trp Arg Ala C14 H29 N O5 S C27 H55 Cl N10 O11 C8 H20 N2 O S3 C13 H25 N O S2 C6 H10 O2 S C7 H14 O4 C14 H29 N O4 Ile Asp C12 H37 N11 S4 C15 H21 N O7 C10 H23 N9 S2 C14 H23 N O6 Isobutyryl carnitine C17 H22 N2 O7 Isobutyryl carnitine + 5.3823495 C9 H16 N2 O2 C14 H29 N S2 C8 H17 N O C7 H11 N O C15 H27 N O6 C27 H27 N S Pro Phe C15 H21 N O4 C16 H26 N14 C25 H53 N O8 S2 C18 H35 N O S2 C28 H49 N O6 S2 C8 H18 O3 C15 H27 N O4 C18 H25 Cl2 N O3 C13 H23 N11 O2 C13 H25 N O3 C23 H35 N S 3-methyl-nonanoic acid C11 H19 N7 C19 H35 N O4 C17 H33 N O2 S2 C13 H16 O3 9-Decenoic acid C5 H4 O5 C10 H2 N2 O3 S5 C4 Cl2 N2 O4 S4 C7 H3 Cl N4 O5 S C5 H12 N2 O6 S C3 H3 Cl3 N2 O S C13 H7 Cl N4 S C4 H12 N2 O2 S2 C14 H15 N O S C5 H4 O3 C25 H4 N2 O4 S C10 H4 N2 S4 C15 H2 Cl2 O10 S3 3-(a-Naphthoxy)lactic acid glucuronide C11 H22 N2 O11 S C14 H19 Cl N8 O2 S3 C20 H10 N4 O C7 H11 Cl3 O8 S2 C15 H13 Cl N12 O5 S C20 H44 N4 O4 C16 H5 Cl3 O2 C22 H46 N4 O C12 H12 O2 S C4 H4 O 2-Hydroxyadipic acid C8 H18 N2 O S2 C14 H30 N2 O14 S Muramic acid C14 H21 N O3 S C16 H26 Cl N O3 C19 H23 N O3 S His Ser Val C10 H21 N O4 C11 H19 N O7 C12 H10 O S C15 H16 O2 S C11 H23 Cl O3 S2 C14 H21 Cl N4 O6 C10 H27 N9 S2 C13 H21 N11 O S C21 H31 N O5 S2 C12 H19 N O2 S2 C15 H12 N4 O C12 H19 N7 S2 C11 H28 N4 O7 S C23 H33 N5 S3 C25 H37 N O5 S3 C21 H25 N5 O S2 C5 H10 N6 S C9 H16 O3 S C10 H18 N4 O7 S C10 H7 Cl N6 C16 H33 N7 O3 S2 18-bromo-9Z,17E-Octadecadiene-7,15-diynoic acid Cystathionine sulfoxide Cys Gln Gln C17 H33 N S3 C12 H23 N5 O6 S C16 H19 N S C26 H28 O2 S C24 H36 N6 S3 C40 H41 N15 C6 H16 Cl2 N2 Glutaral (Glutaraldehyde) Adipic acid Diamorphine (heroin) C18 H22 N2 S2 C11 H18 N4 O2 Hydroxypentobarbital + 7.397446 C16 H15 N O5 C7 H17 Cl N4 O2 C29 H28 N6 O C5 H9 Cl S C24 H10 N4 O4 C28 H56 N6 O3 Diethylpropion(metabolite V-glucuronide) C15 H14 N6 O S C3 H4 N2 O5 C6 H13 N5 O S 17beta-Estradiol 17-(beta-D-glucuronide) C17 H29 N O3 S C10 H8 N2 O5 C5 H7 Cl S C11 H21 N3 O5 C10 H9 Cl N2 O6 S3 C15 H23 N11 O4 C21 H31 N O2 S2 METABOLITES_END #END