#METABOLOMICS WORKBENCH michaelsa93_20170911_141653_mwtab.txt DATATRACK_ID:1237 STUDY_ID:ST000878 ANALYSIS_ID:AN001428 PROJECT_ID:PR000609 VERSION 1 CREATED_ON October 24, 2017, 3:25 pm #PROJECT PR:PROJECT_TITLE Fatty Acid Oxidation is Impaired in An Orthologous Mouse Model of Autosomal PR:PROJECT_TITLE Dominant Polycystic Kidney Disease PR:PROJECT_SUMMARY Autosomal Dominant Polycystic Kidney Disease (ADP.D MIM ID's 173900, 601313, PR:PROJECT_SUMMARY 613095) is estimated to affect almost 1/1000 and is the most common genetic PR:PROJECT_SUMMARY cause of end stage renal disease (Torres et al., 2007). While advances have been PR:PROJECT_SUMMARY made in slowing the progression of some other forms of chronic kidney disease, PR:PROJECT_SUMMARY standard treatments have not reduced the need for renal replacement therapy in PR:PROJECT_SUMMARY ADPKD (Spithoven et al., 2014). Unfortunately, several experimental PR:PROJECT_SUMMARY interventions also have recently failed to show significant benefit in slowing PR:PROJECT_SUMMARY the rate of functional decline (Serra et al., 2010; Walz et al., 2010; Schrier PR:PROJECT_SUMMARY et al., 2014; Torres et al., 2014), and the only positive study reported very PR:PROJECT_SUMMARY modest effects (Torres et al., 2012). These findings suggest new treatment PR:PROJECT_SUMMARY strategies are required. A central dogma of molecular genetics is that discovery PR:PROJECT_SUMMARY of the causative genes will lead to identification of key pathways and potential PR:PROJECT_SUMMARY targets for intervention. In the case of ADPKD, the two genes mutated in the PR:PROJECT_SUMMARY disorder, PKD1 and PKD2, were identified almost 20 years ago and yet their PR:PROJECT_SUMMARY functions remain poorly understood. The PKD1 gene product, polycystin-1 (PC1), PR:PROJECT_SUMMARY encodes a large membrane protein that requires the PKD2 gene product, PR:PROJECT_SUMMARY polycystin-2 (PC2), for its trafficking to the primary cilium where the two are PR:PROJECT_SUMMARY thought to form a receptor channel complex (Kim et al., 2014; Cai et al., 2014). PR:PROJECT_SUMMARY What the complex senses and what it signals remains controversial. The primary PR:PROJECT_SUMMARY cilium has emerged as a key player in the pathogenesis of PKD as mutations in PR:PROJECT_SUMMARY dozens of different genes that encode either essential ciliary components or PR:PROJECT_SUMMARY factors in ciliary signaling pathways result in PKD. A recent report suggests PR:PROJECT_SUMMARY that the relationship between the polycystin complex and ciliary signaling is PR:PROJECT_SUMMARY complicated, however.While ablation of primary cilia by mutation of core ciliary PR:PROJECT_SUMMARY components results in cysts, these same perturbations done in the setting of PR:PROJECT_SUMMARY Pkd1 or Pkd2 inactivation results in significant attenuation of cystic disease PR:PROJECT_SUMMARY (Ma et al., 2013). These data suggest that the polycystin complex provides a PR:PROJECT_SUMMARY suppressive signal for a novel, cilia-dependent growth-promoting pathway that is PR:PROJECT_SUMMARY independent of MAPK/ERK, mTOR, or cAMP pathways, three effector pathways PR:PROJECT_SUMMARY previously implicated as major drivers of cyst growth. The identities of the PR:PROJECT_SUMMARY growth-promoting and growth-inhibiting pathways remain unknown. We have taken a PR:PROJECT_SUMMARY systems-based approach to study Pkd1 gene function. Building on our previous PR:PROJECT_SUMMARY work identifying markedly different outcomes in animals with induced Pkd1 PR:PROJECT_SUMMARY inactivation before or after P12 and correlating this susceptibility with PR:PROJECT_SUMMARY metabolic status (Piontek et al., 2007; Menezes et al., 2012), we now show that PR:PROJECT_SUMMARY female sex is partially protective in adult-induced Pkd1 inactivation, that sex PR:PROJECT_SUMMARY differences in metabolic status may account for this effect, and that cells PR:PROJECT_SUMMARY lacking Pkd1 have abnormal fatty acid oxidation. Finally, manipulating diet in PR:PROJECT_SUMMARY Pkd1 mouse models, we demonstrate a positive correlation between lipid content PR:PROJECT_SUMMARY in mouse chow and cystic kidney disease severity. Our results therefore suggest PR:PROJECT_SUMMARY that abnormal lipid metabolism is an intrinsic component of PKD and an important PR:PROJECT_SUMMARY modifier of disease progression. PR:INSTITUTE National Institute of Diabetes and Digestive and Kidney Diseases PR:LABORATORY Polycystic Kidney Disease Laboratory PR:LAST_NAME Menezes PR:FIRST_NAME Luis PR:ADDRESS 31 Center Dr, Bethesda, MD 20892 PR:EMAIL menezeslf@mail.nih.gov PR:PHONE 301-451-9614 #STUDY ST:STUDY_TITLE Fatty Acid Oxidation is Impaired in An Orthologous Mouse Model of Autosomal ST:STUDY_TITLE Dominant Polycystic Kidney Disease ST:STUDY_SUMMARY Autosomal Dominant Polycystic Kidney Disease (ADP.D MIM ID's 173900, 601313, ST:STUDY_SUMMARY 613095) is estimated to affect almost 1/1000 and is the most common genetic ST:STUDY_SUMMARY cause of end stage renal disease (Torres et al., 2007). While advances have been ST:STUDY_SUMMARY made in slowing the progression of some other forms of chronic kidney disease, ST:STUDY_SUMMARY standard treatments have not reduced the need for renal replacement therapy in ST:STUDY_SUMMARY ADPKD (Spithoven et al., 2014). Unfortunately, several experimental ST:STUDY_SUMMARY interventions also have recently failed to show significant benefit in slowing ST:STUDY_SUMMARY the rate of functional decline (Serra et al., 2010; Walz et al., 2010; Schrier ST:STUDY_SUMMARY et al., 2014; Torres et al., 2014), and the only positive study reported very ST:STUDY_SUMMARY modest effects (Torres et al., 2012). These findings suggest new treatment ST:STUDY_SUMMARY strategies are required. A central dogma of molecular genetics is that discovery ST:STUDY_SUMMARY of the causative genes will lead to identification of key pathways and potential ST:STUDY_SUMMARY targets for intervention. In the case of ADPKD, the two genes mutated in the ST:STUDY_SUMMARY disorder, PKD1 and PKD2, were identified almost 20 years ago and yet their ST:STUDY_SUMMARY functions remain poorly understood. The PKD1 gene product, polycystin-1 (PC1), ST:STUDY_SUMMARY encodes a large membrane protein that requires the PKD2 gene product, ST:STUDY_SUMMARY polycystin-2 (PC2), for its trafficking to the primary cilium where the two are ST:STUDY_SUMMARY thought to form a receptor channel complex (Kim et al., 2014; Cai et al., 2014). ST:STUDY_SUMMARY What the complex senses and what it signals remains controversial. The primary ST:STUDY_SUMMARY cilium has emerged as a key player in the pathogenesis of PKD as mutations in ST:STUDY_SUMMARY dozens of different genes that encode either essential ciliary components or ST:STUDY_SUMMARY factors in ciliary signaling pathways result in PKD. A recent report suggests ST:STUDY_SUMMARY that the relationship between the polycystin complex and ciliary signaling is ST:STUDY_SUMMARY complicated, however.While ablation of primary cilia by mutation of core ciliary ST:STUDY_SUMMARY components results in cysts, these same perturbations done in the setting of ST:STUDY_SUMMARY Pkd1 or Pkd2 inactivation results in significant attenuation of cystic disease ST:STUDY_SUMMARY (Ma et al., 2013). These data suggest that the polycystin complex provides a ST:STUDY_SUMMARY suppressive signal for a novel, cilia-dependent growth-promoting pathway that is ST:STUDY_SUMMARY independent of MAPK/ERK, mTOR, or cAMP pathways, three effector pathways ST:STUDY_SUMMARY previously implicated as major drivers of cyst growth. The identities of the ST:STUDY_SUMMARY growth-promoting and growth-inhibiting pathways remain unknown. We have taken a ST:STUDY_SUMMARY systems-based approach to study Pkd1 gene function. Building on our previous ST:STUDY_SUMMARY work identifying markedly different outcomes in animals with induced Pkd1 ST:STUDY_SUMMARY inactivation before or after P12 and correlating this susceptibility with ST:STUDY_SUMMARY metabolic status (Piontek et al., 2007; Menezes et al., 2012), we now show that ST:STUDY_SUMMARY female sex is partially protective in adult-induced Pkd1 inactivation, that sex ST:STUDY_SUMMARY differences in metabolic status may account for this effect, and that cells ST:STUDY_SUMMARY lacking Pkd1 have abnormal fatty acid oxidation. Finally, manipulating diet in ST:STUDY_SUMMARY Pkd1 mouse models, we demonstrate a positive correlation between lipid content ST:STUDY_SUMMARY in mouse chow and cystic kidney disease severity. Our results therefore suggest ST:STUDY_SUMMARY that abnormal lipid metabolism is an intrinsic component of PKD and an important ST:STUDY_SUMMARY modifier of disease progression. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome and Biomedical Sciences Facility ST:LABORATORY WCMC Metabolomics Core ST:LAST_NAME Fiehn ST:FIRST_NAME Oliver ST:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, ST:ADDRESS CA 95616 ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN Fifth-generation C57/BL6 Pkd1tm2Ggg (Piontek et al., 2004) mice were crossed to SU:GENOTYPE_STRAIN the reporter mice C57/BL6 congenic B6.129S4-Gt(ROSA)26Sortm1Sor/J (stock 003474, SU:GENOTYPE_STRAIN Jackson Laboratories) and to C57/BL6 tamoxifen-Cre (B6.Cg-Tg(Cre/Esr1)5Amc/J SU:GENOTYPE_STRAIN mice (stock 004682), Jackson Laboratories) or Ksp-Cre SU:GENOTYPE_STRAIN B6.Cg-Tg(Cdh16-cre)91Igr/J(stock 012237), Jackson Laboratories). SU:GENDER Males SU:ANIMAL_ANIMAL_SUPPLIER Jackson Laboratories #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 83033_003 141215bctsa20_1 Treatment*:mutant SUBJECT_SAMPLE_FACTORS 101241_004 141215bctsa21_1 Treatment*:mutant SUBJECT_SAMPLE_FACTORS 95833_008 141215bctsa22_1 Treatment*:mutant SUBJECT_SAMPLE_FACTORS 83031_001 141215bctsa24_1 Treatment*:mutant SUBJECT_SAMPLE_FACTORS 95834_009 141215bctsa27_1 Treatment*:mutant SUBJECT_SAMPLE_FACTORS 101243_005 141215bctsa28_1 Treatment*:mutant SUBJECT_SAMPLE_FACTORS 83032_002 141215bctsa30_1 Treatment*:mutant SUBJECT_SAMPLE_FACTORS 95868_007 141215bctsa33_1 Treatment*:mutant SUBJECT_SAMPLE_FACTORS 95868_015 141215bctsa19_1 Treatment*:control SUBJECT_SAMPLE_FACTORS 83073_012 141215bctsa23_1 Treatment*:control SUBJECT_SAMPLE_FACTORS 101242_013 141215bctsa25_1 Treatment*:control SUBJECT_SAMPLE_FACTORS 450_011 141215bctsa26_1 Treatment*:control SUBJECT_SAMPLE_FACTORS 449_010 141215bctsa29_1 Treatment*:control SUBJECT_SAMPLE_FACTORS 103431_014 141215bctsa31_1 Treatment*:control #COLLECTION CO:COLLECTION_SUMMARY Kidneys from two Pkd1cko/cko animals (121112-C: male, bP12; and 94414: male, CO:COLLECTION_SUMMARY P463) were harvested, minced and digested using a collagenase/hyaluronidase CO:COLLECTION_SUMMARY solution (Stemcell technologies, cat. no. 07912) followed by proximal or CO:COLLECTION_SUMMARY collecting/distal tubule cell enrichment using, respectively, biotinylated Lotus CO:COLLECTION_SUMMARY tetragonolobus Lectin (LTL) (Vector Laboratories, cat. no. B-1325) or CO:COLLECTION_SUMMARY biotinylated Dolichos biflorus Agglutinin (DBA) (Vector Laboratories, ca. no. CO:COLLECTION_SUMMARY B-1035) and Cellection Biotin Binder kit (ThermoFischer, cat. no. 11533D). Cells CO:COLLECTION_SUMMARY were immortalized using the large T antigen (Addgene plasmid no. 22298). Pkd1 CO:COLLECTION_SUMMARY was conditionally inactivated using cre recombinase (121112C-LTL cells; CO:COLLECTION_SUMMARY Excellgen, cat. no. EG-1001) or viral transduction (121112-C DBA and CO:COLLECTION_SUMMARY 94414-LTL/DBA cells) using LV-Cre (Addgene plasmid no. 12106). At the time of CO:COLLECTION_SUMMARY inactivation, a corresponding control was generated using viral transductionwith CO:COLLECTION_SUMMARY plasmid LV-Lac (Addgene plasmid no. 12108). Pkd1 inactivation was confirmed CO:COLLECTION_SUMMARY using genomic PCR and/or reverse-transcriptase PCR (TaqMan gene expression CO:COLLECTION_SUMMARY assay, Applied Biosystems, cat. no. 4351372, Mm00465436_g1). mCCDcl1 (mCCD) CO:COLLECTION_SUMMARY cells were a kind gift from the Rossier lab (Gaeggeler et al., 2005). mCCD Pkd1 CO:COLLECTION_SUMMARY knock-down cells were generated using viral transduction with the shRNA clone CO:COLLECTION_SUMMARY TRCN0000072085 and the corresponding pLKO.1 TRC21 control (Addgene plasmid CO:COLLECTION_SUMMARY 10,879). Cells were grown in DMEM/F12 media (Life cat. no. 21041–025) with 2% CO:COLLECTION_SUMMARY FBS (GEMINI Bio-Products cat. no. 100–106), 1X Insulin-Transferrin-Selenium CO:COLLECTION_SUMMARY (Thermo Fisher Scientific, cat. no. 41400–045), 5 uM dexamethasone (SIGMA, CO:COLLECTION_SUMMARY cat. no. D1756), 10 ng/ml EGF (SIGMA, cat. no. SRP3196), 1 nM CO:COLLECTION_SUMMARY 3,3′,5-Triiodo-L-thyronine (SIGMA, cat. no. T6397) and 10 mM HEPES (CORNING, CO:COLLECTION_SUMMARY cat. no. 25-060-CI). Mouse embryonic fibroblasts (MEFs) were obtained from E12.5 CO:COLLECTION_SUMMARY and E13.5 Pkd1 knockout (Pkd1tm1GGG (Bhunia et al., 2002)) and control mice. CO:COLLECTION_SUMMARY Briefly, whole embryos were minced, washed in PBS and cultured in six-well CO:COLLECTION_SUMMARY tissue culture plate in Dulbecco's minimal essential medium (DMEM) supplemented CO:COLLECTION_SUMMARY with 10% fetal bovine serum (FBS). A total of 6 MEF lines was used for this CO:COLLECTION_SUMMARY study: three from E13.5 mouse littermates (2 Pkd1ko/ko and 1 Pkd1wt/wt) CO:COLLECTION_SUMMARY immortalized using large T antigen (Addgene plasmid no. 22,298) and an CO:COLLECTION_SUMMARY additional set of three primary (passage 2, non-immortalized) E12.5 embryos (1 CO:COLLECTION_SUMMARY Pkd1ko/ko and 2 Pkd1wt/wt littermate controls). CO:SAMPLE_TYPE Tissue #TREATMENT TR:TREATMENT_SUMMARY Metabolomics analysis of 14 male kidneys, 8 ADPKD mutants and 6 controls. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1. Weigh 50 mg tissue sample in to a 25 ml conical polypropylene centrifuge SP:SAMPLEPREP_SUMMARY tube. 2. Add 2.5mL extraction solvent to the tissue sample and homogenize for 45 SP:SAMPLEPREP_SUMMARY seconds ensuring that sample resembles a powder. In between samples, clean the SP:SAMPLEPREP_SUMMARY homogenizer in solutions of methanol, acetone, water, and the extraction SP:SAMPLEPREP_SUMMARY solvent. 3. Centrifuge the samples at 2500 rpm. for 5 minutes. Aliquot 2 X SP:SAMPLEPREP_SUMMARY 500μl supernatant, one for analysis and one for a backup sample. Store backup SP:SAMPLEPREP_SUMMARY aliquot in the -20°C freezer. 4. Evaporate one 500μl aliquot of the sample in SP:SAMPLEPREP_SUMMARY the Labconco Centrivap cold trap concentrator to complete dryness 5. The dried SP:SAMPLEPREP_SUMMARY aliquot is then re-suspended with 500l 50% acetonitrile (degassed as given) SP:SAMPLEPREP_SUMMARY 6. Centrifuge for 2 min at 14000 rcf using the centrifuge Eppendorf 5415. 7. SP:SAMPLEPREP_SUMMARY Remove supernatant to a new Eppendorff tube. 8. Evaporate the supernatant to SP:SAMPLEPREP_SUMMARY dryness in the the Labconco Centrivap cold trap concentrator. 9. Submit to SP:SAMPLEPREP_SUMMARY derivatization. SP:SAMPLEPREP_PROTOCOL_FILENAME SP_SOP_Extraction_of_Mammalian_Tissue.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) CH:COLUMN_NAME 0.25 μm film made of 95% dimethyl/5%diphenylpolysiloxane) CH:FLOW_RATE 1 ml/min CH:COLUMN_TEMPERATURE 50 - 330°C CH:COLUMN_PRESSURE 7.7 PSI (initial condition) CH:INJECTION_TEMPERATURE 50°C ramped to 250°C by 12°C/s CH:SAMPLE_INJECTION 0.5 uL CH:OVEN_TEMPERATURE 50°C for 1 min, then ramped at 20°C/min to 330°C, held constant for 5 min CH:TRANSFERLINE_TEMPERATURE 230°C CH:WASHING_BUFFER Ethyl Acetate CH:SAMPLE_LOOP_SIZE 30 m length x 0.25 mm internal diameter CH:RANDOMIZATION_ORDER Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS AN:DETECTOR_TYPE TOF AN:SOFTWARE_VERSION Chromatof AN:DATA_FORMAT .netcdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco Pegasus III GC TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:ION_SOURCE_TEMPERATURE 250°C MS:IONIZATION_ENERGY 70eV MS:MASS_ACCURACY Nominal MS:SCAN_RANGE_MOVERZ 85-500 MS:SCANNING_CYCLE 17 Hz MS:SCANNING_RANGE 80-500 Da MS:SKIMMER_VOLTAGE 1850 MS:MS_RESULTS_FILE ST000878_AN001428_Results.txt UNITS:Counts #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts MS_METABOLITE_DATA_START Samples 141215bctsa20_1 141215bctsa21_1 141215bctsa22_1 141215bctsa24_1 141215bctsa27_1 141215bctsa28_1 141215bctsa30_1 141215bctsa33_1 141215bctsa19_1 141215bctsa23_1 141215bctsa25_1 141215bctsa26_1 141215bctsa29_1 141215bctsa31_1 Factors Treatment*:mutant Treatment*:mutant Treatment*:mutant Treatment*:mutant Treatment*:mutant Treatment*:mutant Treatment*:mutant Treatment*:mutant Treatment*:control Treatment*:control Treatment*:control Treatment*:control Treatment*:control Treatment*:control xylulose NIST 856 154 280 401 351 168 882 158 173 162 386 247 226 280 xylose 4674 1656 1076 3531 1325 2398 6069 1155 1227 1285 1562 1095 1094 1241 xylitol 3345 3149 8868 5521 7919 5153 4828 9426 7068 3143 11743 12699 7941 9430 xanthurenic acid 1296 191 57 899 66 222 1210 56 66 91 37 62 43 80 xanthine 3068 2323 5179 3260 5578 3994 2726 5342 4438 2986 6582 4983 6537 6004 valine 89924 35413 48648 73167 54944 40710 76800 47161 52971 39657 62077 62471 62170 55058 uridine-5'-monophosphate 2028 684 131 962 227 456 1056 229 177 656 133 491 236 183 uridine 3329 3135 8177 4490 6274 5088 3144 5110 3087 4210 7488 5515 3294 4150 uric acid 2177 1113 817 2416 889 1148 2251 622 673 689 763 505 651 916 urea 401966 596235 288535 686152 360015 440771 713488 207091 250247 296645 272596 237995 264314 267974 uracil 8228 7802 11657 7811 11746 9478 7755 10825 8019 9425 11074 10093 13595 9758 UDP-N-acetylglucosamine 959 461 680 811 609 939 809 637 668 1008 622 698 409 918 UDP-glucuronic acid 1239 3732 2153 1694 1817 2666 1727 2421 5050 2286 2493 2318 2671 2038 tyrosine 77017 19497 34848 52838 37415 34002 73809 36874 35984 28394 44524 44910 51021 40523 tryptophan 22326 5300 7248 12040 9640 7887 22350 9105 7749 7012 9666 9218 10293 9187 tocopherol alpha- 252 340 295 269 232 296 330 179 108 263 256 250 222 151 threonine 32256 12126 17357 26279 24118 17921 33409 20229 18486 17327 24987 20702 22399 20485 threonic acid 6789 948 1712 2345 1819 2734 5122 1792 1438 2458 1501 2696 2299 2183 threitol 1122 265 198 518 175 250 880 109 114 252 232 154 98 140 taurine 118920 99955 99535 111681 58247 84402 35847 23646 16960 68233 41399 92370 9816 21487 sulfuric acid 7053 3992 2546 1873 540 862 13150 5418 4094 2174 509 1012 10641 5281 sucrose 1234 221 145 764 91 208 702 67 46 117 55 58 210 37 succinic acid 4712 4122 2172 694 2691 1208 1597 748 2164 3705 3009 2969 2179 2582 stearic acid 161474 149238 134311 121591 71876 160696 173948 103022 82190 188476 63290 109622 83559 71295 spermidine 1104 797 496 1020 716 464 1528 1481 773 1326 987 1090 1019 930 sorbitol 6715 5425 4409 16782 31099 2965 6534 2048 7850 4448 9664 2826 15220 36233 serine 51540 25579 50802 44371 61603 41490 54826 49037 49813 44638 61594 50207 55678 51360 saccharic acid 10885 708 216 4329 261 1195 7140 187 292 352 202 247 239 204 ribose 1430 846 914 1063 1434 352 1529 2626 1854 884 3141 1205 1052 1626 ribonic acid 1186 731 502 741 506 951 2042 701 660 744 551 821 633 686 ribitol 900 828 5555 1351 6486 1642 1322 5977 4960 1042 13272 8823 12266 3440 raffinose 4265 321 73 3015 155 1292 3525 167 265 319 162 204 141 303 pyruvic acid 2602 4421 3707 3004 4829 3639 303 4354 2715 3689 4589 4974 1629 4270 pyrophosphate 22358 65595 33443 23374 27364 41293 17436 37704 28678 63784 21497 29448 27005 31040 putrescine 1211 662 411 1020 551 1090 1023 405 730 1227 449 529 775 842 p-tolyl glucuronide 8849 615 144 1599 104 821 6235 108 186 197 206 305 158 306 pseudo uridine 21005 2666 1139 8267 1203 4678 16966 1384 1335 1718 1075 1321 1264 1532 propane-1,3-diol NIST 2196 2100 1373 1402 1130 1452 2117 1075 823 2037 788 1227 836 745 proline 29030 12407 25220 45772 49583 22873 23848 30671 49060 14562 54989 45011 41502 36348 pinitol 8700 507 236 5578 166 1821 7292 62 85 62 77 107 52 95 phosphogluconic acid 418 382 595 126 360 589 410 697 918 609 502 472 766 658 phosphoethanolamine 10488 6815 7863 10277 8329 11248 4654 7122 4407 9380 8547 6011 2060 5861 phosphoenolpyruvate 1177 829 502 1085 816 996 1188 355 683 357 621 358 441 510 phosphate 141891 253296 246567 175239 211807 251676 128872 272361 259415 45110 199769 246161 282137 243166 phenylethylamine 592 4352 12535 2010 4422 3601 860 2470 2455 2420 4527 4265 1664 3674 phenylalanine 29136 8014 15292 17839 16981 14304 28322 15567 14773 10980 18860 14199 18532 18115 phenol 2581 1142 2902 799 2189 1203 2406 3179 1833 1667 2736 3072 378 3163 phenaceturic acid 48709 4558 1631 11900 1615 4275 40982 1995 1894 1653 1972 1881 2752 1937 pentadecanoic acid 3074 2684 2183 2991 1513 1445 3139 2051 1817 2382 1780 2066 1979 1897 pelargonic acid 2634 8449 6078 10898 6335 12522 11349 7922 6025 10166 3768 5596 5118 3452 parabanic acid NIST 1604 710 412 1087 613 660 1185 401 225 517 696 457 203 234 pantothenic acid 955 311 165 381 272 232 882 209 190 156 66 146 136 184 palmitoleic acid 1714 897 753 1942 336 1408 2211 1151 773 977 762 813 1804 523 palmitic acid 29746 27363 24211 23412 15023 28501 32689 19824 16477 31084 14087 19442 20884 16227 oxoproline 121407 153025 183049 106471 235988 188622 126002 210294 210203 144486 185464 193821 134791 191274 oxalic acid 643 154 359 712 271 182 54 274 185 582 238 443 362 133 orotic acid 1007 250 62 710 155 234 1106 62 90 144 62 98 83 67 ornithine 19047 3629 3935 12622 7093 6668 15302 5891 6218 4501 9323 6034 5107 7897 oleic acid 328 454 1074 603 402 1398 620 700 664 789 776 392 1187 458 octanol NIST 1932 1657 1083 1181 774 1182 1595 872 726 1608 636 955 719 643 octadecanol 346 370 320 285 189 231 494 308 286 324 160 169 198 297 N-methylalanine 1730 1603 1482 1590 1460 694 1580 1286 1488 1645 1573 1190 1076 1087 nicotinamide 7271 16473 29519 8963 22591 18868 7216 27806 22818 24487 32094 32643 32199 30772 N-acetylputrescine 886 275 454 538 334 406 1323 672 485 736 376 318 769 563 N-acetylglycine NIST 156 493 280 116 167 233 186 294 254 657 453 435 64 267 N-acetylglutamate 303 409 408 583 257 261 456 509 467 366 364 257 536 381 N-acetyl-D-hexosamine 441 274 719 643 533 520 834 661 417 487 900 694 1054 635 N-acetyl-D-galactosamine 1438 179 258 434 276 558 1564 260 253 170 240 186 244 301 myristic acid 10432 9466 7391 7478 4508 8424 9505 6308 5800 10508 4488 5791 7300 5015 myo-inositol 306717 305584 569233 306266 434856 302799 307256 364613 336425 391806 345652 235328 291176 354702 mucic acid 943 127 45 452 43 121 564 57 37 86 29 31 52 15 methionine 7718 4212 10766 8291 12970 7002 5061 7951 10140 7438 16297 14451 8362 11512 methanolphosphate 2232 3200 2896 2887 2240 4142 1435 1898 1539 3631 1676 2781 905 1266 mannose 4320 4534 3091 3947 3814 3108 5631 5232 3986 4159 5282 3930 4864 5693 maltose 1436 973 207 1627 178 149 1565 255 110 354 110 74 101 290 malic acid 16714 16427 1952 18474 2793 17376 18879 1789 1690 9521 787 1396 2563 800 lyxitol 15244 1571 1088 9090 2184 4185 11907 1619 1149 1375 255 923 898 629 lysine 64170 6264 5382 40375 7937 10795 61566 7727 7243 6993 9980 7255 7117 9445 linoleic acid 163 595 1008 692 528 1564 600 720 770 1269 973 704 1455 679 leucine 131355 46774 70858 110390 87177 64089 98402 70206 86146 55195 103318 97320 91319 94275 lauric acid 3545 3380 3132 4381 3127 7665 4845 3442 2982 3494 1543 1930 3459 2151 lactic acid 99957 104675 239440 90308 178532 95302 107852 254967 152160 137892 221101 250597 231681 257740 lactamide 147 188 258 153 205 158 140 314 210 250 205 308 280 218 isothreonic acid 3682 970 805 2062 854 1037 3113 939 902 646 724 524 690 831 isoleucine 50345 21409 33510 37804 34656 27266 40676 29711 28918 28387 37922 34932 32602 34352 inositol-4-monophosphate 117 255 426 168 317 421 280 382 418 352 344 390 595 297 inosine 5'-monophosphate 5362 5021 5974 2244 4723 6426 6143 2762 1631 10330 1953 8082 1722 2339 inosine 27060 46039 71048 40694 62450 68242 31130 76986 58487 41184 82117 65721 85551 79670 indoxyl sulfate 5142 291 219 1425 293 404 3820 246 248 144 559 376 532 159 hypoxanthine 23301 24606 58077 30376 60589 36563 26235 57198 46947 30539 75285 58329 65042 56247 hydroxylamine 72029 43513 25848 42156 22092 34875 60880 24855 14462 36864 17193 26305 17654 16921 hydroxycarbamate NIST 6232 6156 3343 4677 3853 4129 5118 2767 2293 5524 2174 4218 2573 2407 homoserine 271 253 191 358 284 239 185 264 269 301 354 347 150 248 histidine 16505 1755 1557 11512 3654 2391 17215 2121 2491 988 4786 3134 1030 2400 hippuric acid 52674 961 203 18870 423 1794 38873 103 133 175 108 131 48 254 hexuronic acid 40814 5602 7025 23481 14842 7482 37523 8851 9968 4749 14706 8025 7265 10889 hexonic acid 9340 1037 375 4248 331 1270 7239 287 424 493 437 242 299 341 hexitol 23313 23942 27238 24640 26124 20070 20026 16317 21193 24360 20710 13257 20017 15517 heptadecanoic acid 2510 2679 2608 1927 1726 2482 2534 1370 1865 2678 1316 3373 1652 1097 guanosine 775 889 1415 1104 1447 1474 844 1449 1237 209 1920 975 1294 1414 glycolic acid 3533 2434 2031 2279 1783 2819 3131 1877 1204 2488 1558 1751 1834 1410 glycine 182295 387852 312704 186911 320760 296976 175676 378930 490187 438916 386319 392981 401962 363597 glycerol-alpha-phosphate 48566 50470 66888 36653 73157 26721 34078 32636 38459 97111 19706 15314 34913 43444 glycerol-3-galactoside 1216 414 322 1101 361 432 1308 721 426 529 559 538 536 586 glycerol 19396 30091 30718 17655 25265 31763 7491 36798 33400 38468 31073 31929 37825 33162 glyceric acid 1120 468 362 792 257 924 732 337 547 387 247 318 549 269 glutaric acid 379 100 90 151 85 104 157 110 73 109 57 54 78 67 glutamine 32323 12103 11910 32362 15818 13031 26212 13233 14806 6423 13937 9737 6074 11758 glutamic acid 159925 207351 187549 173531 251430 288082 150230 228161 239679 205810 260761 155564 185684 237449 glucose-6-phosphate 977 329 268 1671 356 556 1173 116 642 200 235 160 265 257 glucose 34780 43949 27455 39254 27470 19409 49983 44395 28346 33872 43513 38232 36658 42571 galactonic acid 1727 181 339 1034 303 253 1509 257 156 90 96 86 59 152 galactinol 1914 943 438 1550 558 876 2042 640 488 1274 531 1083 911 602 furoylglycine NIST 2129 105 69 1193 870 177 2080 52 70 86 77 65 55 90 fumaric acid 7606 7900 2006 6797 2729 10673 8358 2994 2541 6336 1440 1552 4010 1952 fucose 17051 1987 787 8891 1095 4571 16592 595 737 806 552 783 827 847 fructose-6-phosphate 707 267 388 1192 867 1000 908 380 748 362 334 244 539 448 fructose-1-phosphate 175 343 372 306 643 310 176 380 598 493 996 674 788 1238 fructose 466 748 401 1332 2115 451 1048 407 823 706 2110 679 2059 7876 ethanolamine 25251 37105 46124 34816 55882 41180 23851 45205 39106 23526 58008 75279 49173 46001 erythritol 7447 1233 543 4478 740 1598 6544 440 592 480 612 557 684 439 enolpyruvate NIST 222 250 181 193 149 293 213 131 332 90 84 127 602 150 dodecanoic acid, isopropanol ester NIST 236 280 142 219 160 213 325 110 80 361 89 159 132 131 doconexent NIST 333 429 564 373 528 489 481 600 356 771 478 545 971 660 diacetone alcohol NIST 5773 6656 4290 4431 3685 4572 5332 3151 2798 5361 1464 3816 1622 2494 dehydroascorbic acid 6612 10219 1333 5841 1540 5260 4747 3640 4168 4962 2859 1876 2445 3253 cytidine-5-monophosphate NIST 3100 22886 11139 4878 9967 16953 3442 17052 17127 28591 10187 14404 12172 17400 cystine 6156 6391 21200 6924 20456 11778 11804 16750 17775 17190 15944 13824 10400 11036 cysteine 17348 55756 15278 36168 44734 65714 7593 49557 32112 77085 57153 69982 29892 63096 creatinine 115458 26067 16328 44700 18888 23779 70182 24304 18974 33973 28323 50474 52223 32512 conduritol-beta-epoxide 596 225 266 609 415 224 629 168 166 136 94 56 137 121 citrulline 2122 510 582 1461 793 273 1859 834 936 573 1018 415 779 873 citric acid 33101 41592 14482 36570 16761 41016 34742 18108 34757 11730 20552 12425 30925 17376 cholesterol 203480 355884 293019 297964 256410 471765 226242 363965 461159 385499 319636 299097 396854 371586 cholestan-3-ol 1111 3318 2952 2180 2375 4628 1381 4187 4990 5228 3310 3716 5908 4418 capric acid 316 427 226 533 303 612 382 285 352 324 233 122 216 149 butyrolactam NIST 1193 98 309 623 175 279 1453 179 149 242 109 183 170 151 bisphosphoglycerol NIST 308 394 331 261 257 275 209 210 61 442 286 319 79 193 beta-sitosterol 282 301 267 345 209 192 353 330 419 349 132 318 393 609 beta-glycerolphosphate 1253 1585 1893 1362 1849 1606 1371 1869 2054 2474 1394 1918 2456 2029 beta-gentiobiose 526 83 59 280 40 158 344 61 43 35 28 40 42 40 beta-alanine 968 806 1385 1045 1102 779 577 989 1105 2974 1079 1257 864 1095 azelaic acid 564 282 122 500 143 457 603 109 193 217 88 126 240 113 aspartic acid 54903 83170 104128 75124 118337 113565 48285 140467 106720 180715 125550 183466 155287 117085 asparagine 3797 1578 4235 3931 4923 3559 2141 5587 6284 3092 9421 6671 6226 7915 arachidonic acid 2556 2250 4294 2741 3265 2880 2884 3757 3368 2011 3156 2278 3070 3749 arachidic acid 1966 2115 2132 1865 1680 2447 2824 1826 1905 2377 1778 1856 1894 1062 aminomalonate 5373 15361 13067 8753 17634 13223 5761 18752 19341 18467 15659 18178 19216 18437 alpha-aminoadipic acid 1397 846 831 1536 1865 1608 1056 1531 944 1061 812 676 608 820 allantoic acid 63358 3166 937 15791 1099 2956 42291 1535 1230 1213 1646 1376 1098 1463 alanine-alanine 1161 596 1427 832 1807 1370 1526 1446 814 1048 1700 873 1695 1282 alanine 294321 240966 252474 315924 295117 179480 268915 325638 321036 333172 324370 380477 347111 288333 adenosine-5-monophosphate 11605 37285 15811 7222 11169 15869 5725 19592 14764 55762 8400 21895 10645 14877 adenosine 1292 2387 6750 2132 3320 1812 516 3142 1836 2144 2922 2914 1207 3171 aconitic acid 409 417 182 452 175 380 326 323 695 258 308 187 867 359 5-methoxytryptamine 433 213 210 169 264 141 409 239 550 171 148 199 441 238 5'-deoxy-5'-methylthioadenosine 1347 1105 668 1224 713 1151 1333 1202 1081 1568 985 930 850 1082 4-hydroxyphenylacetic acid 1046 96 66 393 39 39 977 63 25 100 48 46 61 28 4-hydroxyhippuric acid NIST 1425 63 52 611 43 136 1457 56 43 49 32 39 28 36 3-phosphoglycerate 4254 4131 764 4741 616 4121 4073 506 1894 975 406 477 997 265 3-hydroxybutyric acid 3017 792 420 1399 321 682 2704 530 310 1433 297 309 1042 405 3-aminoisobutyric acid 523 666 607 692 464 393 399 441 475 700 520 665 580 432 3,6-anhydro-D-galactose 571 532 421 645 409 599 582 681 509 877 614 527 566 544 3-(3-hydroxyphenyl)propionic acid 2670 301 191 707 114 265 2373 110 138 252 147 184 140 158 2-monoolein 388 206 610 529 159 612 455 253 310 630 374 270 645 210 2-ketobutyric acid 418 1117 1062 704 677 1066 610 959 1378 1390 685 955 847 1192 2-hydroxyglutaric acid 440 294 142 465 540 173 521 419 66 426 57 453 529 65 2-deoxytetronic acid NIST 2038 1279 931 1191 973 1177 1768 1278 1239 1919 1272 1219 1011 1209 1-monostearin 844 429 480 1199 368 450 1183 721 494 757 519 339 368 530 1-monoolein 1243 460 656 997 268 965 1182 351 452 1060 402 422 788 384 1-methylinosine NIST 113 166 188 89 174 131 94 401 527 174 464 165 546 608 1-methylgalactose NIST 4781 353 541 3126 348 700 5309 390 399 364 623 267 355 476 1-methyladenosine 2769 96 32 1541 41 162 2529 44 49 76 26 72 57 36 1-kestose 1847 258 76 1362 81 611 1460 80 131 167 90 96 67 149 1,5-anhydroglucitol 5520 6523 296 4719 2092 5290 3762 2920 4189 3480 2170 2783 2498 3190 1,2-cyclohexanedione 2891 196 372 2345 499 433 3266 749 592 2144 897 443 442 530 2,5-dihydroxypyrazine NIST 2804 1122 270 749 279 491 1686 451 488 871 353 276 333 445 119004 124 177 413 382 829 304 242 1616 1279 1505 926 1684 1752 5028 118964 674 963 682 612 691 713 753 615 92 248 550 773 736 548 118071 452 1522 1061 934 1147 675 798 2825 1461 2147 1979 2043 1869 1925 117982 486 140 180 254 149 210 353 143 197 167 209 216 201 176 117755 213 466 345 210 392 373 351 470 407 594 377 275 270 537 117141 986 1216 841 466 572 288 814 545 201 512 366 481 94 440 117098 1659 157 61 930 26 208 1696 47 43 53 38 53 37 49 117034 704 128 35 406 62 87 608 26 48 46 25 33 58 35 117028 2795 203 30 929 43 116 1827 78 30 67 34 59 61 58 117024 2659 209 132 991 25 204 448 49 28 114 91 76 111 27 117001 3306 1014 271 1450 441 449 2363 398 240 278 270 717 371 352 116942 580 1257 1789 1536 4106 3924 400 905 1711 3305 3611 2646 624 765 113510 15542 18073 13252 14577 10050 13483 18062 11244 9795 16412 8242 10184 8635 8799 113508 3724 6933 1765 4362 3547 5186 3147 3259 3235 6656 2860 2746 766 888 113505 16641 14030 9856 8075 3915 6791 13152 7027 5646 9692 3349 7319 8179 6019 113504 11591 10312 6670 7306 5085 7772 9004 5501 4987 9797 4053 5713 4972 4075 113502 12061 10385 6708 7836 5157 8180 9078 5261 5503 10208 3958 5876 4817 3752 112487 26672 26701 16997 17306 13539 17498 22259 12953 10631 22956 10388 15142 10157 9730 112264 3630 11910 24330 3054 5452 9202 1976 3951 5861 6877 9042 9782 1689 4776 111830 5972 6327 4031 4336 3493 4312 5636 3393 2798 5310 319 3711 2722 2431 111739 1071 157 157 303 191 192 648 114 131 95 97 52 82 109 111670 1301 1449 874 968 584 896 1185 420 566 1167 457 713 560 511 111255 1113 1904 1099 1607 1637 1219 1757 3183 1859 2811 2343 1985 2251 2206 110625 473 968 832 664 1424 1687 437 1633 2120 1998 2500 1569 1547 2099 110621 73 111 128 95 45 119 112 98 132 117 114 96 58 102 110570 289 1059 1835 326 752 1359 367 2035 2120 1163 2095 1311 1760 3100 110553 128 757 679 283 458 850 119 710 1234 1541 945 931 778 1167 110550 239 710 650 225 620 926 180 797 1487 926 1035 449 594 1444 110518 1478 3757 2897 2812 4045 1991 2230 6702 4536 5641 6773 6124 5761 6744 110501 1152 1296 927 1061 674 1124 1088 1119 932 2276 571 1396 652 655 110315 261 966 683 679 839 616 372 1439 850 1143 1266 894 1178 1204 110286 78 218 2114 202 1489 1267 31 2661 2727 649 2390 2996 2306 2098 110268 113 221 143 72 209 264 1991 207 182 353 261 184 176 287 110008 239 123 84 238 59 73 331 109 85 145 68 126 147 127 110000 555 1792 1038 1348 2055 1243 1111 787 1154 438 1425 992 1019 818 109995 2338 2213 1373 1595 264 1638 2053 575 262 1987 489 419 625 211 109401 138 133 119 50 321 248 422 507 851 166 247 185 807 601 109386 1723 662 496 730 524 427 552 636 608 867 596 840 438 520 109383 97 546 271 237 176 76 92 160 73 286 116 365 68 137 108145 1000 858 1248 637 539 597 662 444 473 745 390 485 478 412 108052 1677 1596 1689 1362 1111 1437 1630 1109 981 1603 889 1031 734 688 107960 140 204 137 247 222 110 356 439 115 320 461 403 436 348 107912 2012 174 75 513 70 116 1351 200 79 111 47 35 106 68 107901 2655 128 66 1629 160 282 1925 85 87 96 90 67 51 68 107890 1246 645 160 1047 357 530 1663 184 265 392 201 330 319 216 107887 1952 191 47 1101 75 196 1600 41 52 79 57 72 58 53 107881 1450 223 72 243 136 218 1297 75 49 84 44 37 89 50 106699 2815 23286 10562 5091 9358 17288 3441 17838 16467 29299 9694 14959 13000 17953 106629 452 292 187 178 50 305 157 161 322 578 234 121 182 154 105630 1583 177 136 527 88 105 873 118 105 138 84 84 109 150 105450 668 762 401 612 397 476 671 426 330 615 336 433 314 278 105164 2249 2189 1383 1694 1154 1523 1852 1049 936 1995 843 1241 923 804 105122 1781 1852 1152 1360 939 1252 1570 1012 778 1669 668 979 717 665 104917 773 1255 417 1063 810 1121 646 1276 1773 3092 1143 3953 2304 2000 104788 1968 2081 1678 1514 1133 1431 1569 1034 879 1785 801 1270 798 832 104663 1618 525 453 1027 332 589 1406 482 461 589 506 350 603 557 104442 8728 248 20 6243 79 639 9937 64 38 83 41 106 15 55 104131 388 775 825 594 708 1259 145 961 1480 1671 1167 945 1057 1517 104123 603 125 148 281 166 122 412 88 106 178 95 160 131 97 104023 284 1088 151 299 345 591 308 909 770 2299 329 950 561 507 103886 1322 1154 1115 1969 982 1624 1224 834 60 1482 645 1481 167 464 103870 1953 1088 1412 2479 934 1454 1536 1120 1132 985 983 1187 681 1151 103690 1377 1301 573 967 552 934 1214 550 486 1159 415 730 487 463 103476 2120 2176 1673 1640 1207 1448 1903 1178 970 2017 931 1140 915 893 103102 1594 1372 874 1180 780 977 1116 680 706 1220 606 802 694 510 102861 769 110 210 126 287 173 714 218 125 369 272 288 314 179 102616 3239 2889 2573 2127 1705 2245 2971 1570 1343 2793 1288 1650 1262 1278 102137 124 471 212 162 269 410 120 250 322 231 231 184 350 412 101299 2056 2059 1311 1502 1070 1294 2038 1082 932 1964 693 1086 982 722 100897 635 655 645 489 727 648 669 368 816 586 743 406 826 885 99881 49111 42238 26813 34235 22698 29964 39560 19846 18463 36273 16206 22263 16994 15407 99875 1539 850 840 628 498 668 1310 1026 951 1177 723 689 938 1174 99867 239 144 147 66 111 121 64 410 469 167 358 131 906 486 98053 817 2870 2126 1508 2139 1114 1633 3209 2642 4103 4017 4322 3108 3432 98027 330 573 1196 918 1393 811 771 3718 1769 2972 2465 2546 2406 2476 95422 1315 814 967 1293 1334 1305 1000 423 336 977 641 1047 627 674 89175 4547 240 40 2099 84 267 3886 28 78 69 25 60 38 37 88583 13897 14226 8360 9169 7286 9364 11881 6598 5960 11713 5092 7227 5608 4873 87877 1978 2406 3556 2367 2063 1995 2241 2403 2917 2087 2508 1516 2880 2474 84721 8427 8139 4986 5719 4138 5153 6947 3744 3184 6397 3106 4357 2896 2736 84682 608 2911 4876 1908 2902 3676 353 2637 2885 3616 3172 3683 2783 3062 84544 599 2870 8699 2105 4816 2550 554 2227 2832 1558 5760 3362 2558 4697 84390 720 672 354 398 1111 673 1598 1112 752 1046 229 250 1200 535 62304 2196 1064 1606 1571 1413 1500 2409 714 685 1477 806 799 545 615 54642 323 731 741 313 592 875 297 832 770 1224 731 804 738 890 50367 184 343 164 178 131 322 147 333 280 482 287 91 219 344 48522 902 993 444 561 373 724 723 548 456 980 298 477 317 287 47259 172 301 362 206 311 336 73 348 313 216 275 274 121 265 46292 558 595 420 439 348 607 392 354 383 456 369 412 367 350 46128 1400 1414 844 1135 708 970 1297 711 711 1192 540 637 555 506 45378 1613 1694 1132 933 779 1124 1537 982 1060 1440 749 860 798 1037 44230 3152 21793 4353 3963 9928 13677 2480 2332 11543 5105 2852 2647 1417 1692 43100 20596 79073 35519 23386 22896 39882 19669 48405 40020 62149 22165 25639 33612 53544 42928 748 743 686 460 480 526 374 529 439 1217 649 864 592 380 42445 897 547 374 727 398 423 1259 583 429 265 375 280 589 563 42424 337 677 715 336 514 455 236 747 818 1163 529 544 567 706 42007 456 606 695 578 925 803 77 409 432 1800 463 730 62 505 41996 301 304 213 198 164 248 302 176 167 303 155 190 190 175 41811 457 372 208 230 159 264 326 195 192 362 134 144 193 189 34135 438 133 184 383 13 254 480 246 198 244 206 161 232 190 34124 19747 390 77 6445 89 481 11306 49 51 87 48 49 93 29 34089 814 899 876 367 1040 1390 1656 858 648 1235 936 764 1446 739 34083 4767 274 150 1079 139 265 3902 227 218 257 127 203 123 150 33282 5942 1409 1845 4865 2039 621 8267 2114 1990 2480 632 2977 1959 2186 32146 2051 98 59 698 64 289 1455 67 48 119 48 74 65 41 31935 3364 142 38 1424 54 106 3248 77 61 69 73 29 44 58 31695 971 66 46 197 28 101 850 46 26 37 41 54 46 60 31664 1872 211 276 125 277 206 842 278 274 475 306 344 250 211 31572 5220 133 76 2507 63 432 4461 31 48 117 25 36 37 22 31556 1602 204 102 743 113 304 1432 77 116 100 90 92 115 96 31554 3978 309 83 956 108 126 2333 79 97 189 53 144 118 105 31553 853 363 264 566 412 514 437 468 265 972 448 453 398 729 31357 2554 3972 6707 4304 4304 5116 3811 5919 5092 9835 5826 8944 12156 6309 31224 1227 2480 3640 2452 4494 6834 939 4106 3231 5333 6592 4216 1180 4558 31223 1739 3573 8248 2768 4418 3177 1895 3425 3462 3157 4570 3638 4856 5308 23635 1161 1243 753 696 514 693 809 522 500 938 463 651 418 425 22967 152 142 163 141 151 115 122 335 145 119 214 308 280 237 22888 1056 760 489 928 557 552 779 545 168 619 514 400 182 367 22045 1461 1546 855 1062 682 945 1297 749 711 1254 564 702 555 502 21811 833 2281 348 497 319 535 842 221 182 385 91 333 120 183 21763 1805 1809 1196 1352 1210 1231 1587 1464 901 1908 1088 1393 1172 1069 21683 2873 8246 11063 4022 9551 6640 2632 9795 8868 14021 7733 7347 8021 12911 21666 1415 1493 2599 2484 1726 1209 3457 2600 2155 1425 1784 785 621 1524 21665 3123 2806 1756 2306 1397 2139 2340 1473 1233 2310 1244 1659 1248 1232 21664 4137 3208 1909 3088 1853 2128 3882 1649 1242 2620 1312 1936 1241 1142 18520 124 182 260 234 335 218 249 292 334 171 316 243 258 274 18485 12982 2463 1072 732 583 1002 7758 389 84 1574 157 981 120 183 18248 271 1059 108 664 264 345 811 199 289 466 129 161 118 132 18242 2223 1027 953 1584 883 912 2342 1916 2125 927 1895 893 1604 2326 18082 1528 1379 1017 1086 656 813 1104 654 596 1247 506 823 578 507 17664 2861 3913 1942 1686 1418 1570 3559 1829 1597 3737 839 1849 1228 1299 17651 425 581 255 362 210 431 321 263 286 523 240 385 302 200 17536 133 160 149 292 125 85 283 208 120 176 159 251 163 176 17297 652 194 163 324 97 181 671 125 106 172 85 117 128 83 17267 335 296 220 286 143 228 392 313 301 151 149 194 186 294 17253 551 1368 6823 615 1928 1477 463 3734 4187 1260 4731 1055 858 2005 17144 7292 208 94 1967 48 176 4319 41 58 121 30 75 33 44 16923 748 216 595 614 681 657 593 673 697 485 667 488 443 502 16809 8342 2664 4715 5658 5556 4346 6814 6435 6045 1705 8829 6024 8466 5759 16788 115 245 32 187 122 102 161 289 148 153 187 155 141 80 16747 503 147 489 435 389 390 707 444 293 338 697 569 798 408 16675 330 260 141 153 171 322 168 244 87 423 194 230 202 66 16370 190 216 315 334 193 247 384 208 190 433 116 277 52 161 14736 2879 6920 1628 2710 1661 5093 2785 1153 2188 2363 1960 1937 1711 1215 13146 238 277 169 192 152 101 222 178 182 428 163 160 278 210 11353 2774 208 47 899 107 325 2366 74 87 118 51 73 60 76 10962 101 311 252 376 261 556 626 265 76 252 186 239 140 80 9320 2996 4433 10312 10652 7993 3568 15490 8276 7833 3618 6941 1786 1417 5858 8270 160 237 178 195 161 104 198 261 85 270 204 280 242 196 7490 5275 22111 14489 11007 19929 25223 2966 12611 15595 25674 29500 22211 6760 15223 7458 1271 1635 936 994 748 830 918 864 889 1160 209 813 875 718 7444 3728 2227 1080 2372 1106 1277 2971 461 379 1494 771 1094 258 249 7053 1461 306 252 964 181 267 1590 144 168 250 216 198 240 169 6405 799 958 75 843 149 427 440 241 239 490 213 139 100 180 6404 11249 507 66 5862 55 1385 9360 128 55 86 24 113 20 61 6066 904 1257 317 736 661 957 977 638 551 1129 457 750 532 306 5990 3182 15862 14916 5445 12022 16871 3701 23071 35397 16753 20102 12299 37687 28440 5576 38221 39182 23687 26488 18941 25845 33158 17862 16152 33679 13181 20908 15134 13172 5396 8179 14633 8450 11186 8261 14972 6086 9559 9645 14239 9950 8674 7486 10735 5346 4456 4614 2902 3365 2314 3264 3828 2100 1968 3639 1897 2431 1695 1564 5290 415 145 266 400 253 205 407 512 267 365 420 418 488 433 5085 337 252 225 373 303 207 473 559 200 471 633 580 566 533 4945 287 612 674 540 502 907 282 462 138 1015 501 856 309 412 4937 782 792 19 607 59 405 534 303 230 620 271 199 163 201 4930 48158 43785 27782 33262 23298 30550 38416 19365 19052 37177 16636 22671 17410 15938 4793 300 514 205 432 422 281 417 829 495 630 565 496 451 565 4746 113 140 222 148 189 181 79 184 253 105 151 194 182 215 4723 90 150 110 94 126 166 84 202 211 214 71 180 128 203 4721 197 174 85 77 75 181 97 194 216 238 96 153 150 219 4708 1124 137 26 783 68 290 1170 24 37 83 23 13 44 43 4559 2974 520 235 958 135 250 2434 282 202 266 745 187 345 278 4550 4430 4995 2918 3955 2976 3362 4062 2251 2315 3904 1701 3245 1689 1663 4543 71 674 537 567 433 291 565 465 333 723 414 405 326 289 4536 1161 1705 847 1354 1069 1237 875 1263 818 1627 1214 1133 848 1523 3781 399 260 95 387 94 67 432 62 71 153 120 78 29 97 3442 2131 2122 1593 1597 1240 1560 1865 1112 924 1972 877 1276 931 856 3381 565 1559 287 893 380 782 537 836 895 710 588 221 621 726 3329 227 338 693 206 259 333 250 545 488 334 403 280 585 395 3328 546 699 4863 4150 3006 691 5888 4820 3450 795 3568 381 358 2957 3258 1407 2696 1811 1815 1066 1594 3072 1325 1153 2343 580 1928 778 779 3232 2735 487 172 1850 191 953 2587 254 233 285 211 218 197 298 3210 461 2019 597 641 362 2218 443 655 702 1197 516 491 431 661 3200 1106 2058 1633 1671 1191 3208 1186 1932 2061 2439 1757 1543 2329 2620 3182 6654 390 113 4531 35 1499 5985 87 64 62 36 35 46 50 3178 1395 240 142 1018 85 254 1239 146 54 197 131 248 97 121 3122 3398 5070 3406 4953 3176 1896 7091 3302 2022 3108 2598 1971 1321 2070 2810 578 1742 740 429 494 859 493 627 570 1718 394 827 409 565 2788 961 625 356 366 242 344 712 444 403 593 295 280 408 474 2510 271 243 587 96 373 161 893 559 385 181 408 99 62 365 2476 151 1422 867 1385 1189 1605 330 262 387 1576 846 1788 131 164 2439 2255 1460 1492 1450 1899 2228 2922 2016 1821 1530 1590 1795 1390 2006 2438 1056 873 688 879 671 938 875 975 687 681 718 884 1088 884 2193 2040 502 370 979 425 726 1767 499 428 539 426 623 488 513 2039 526 1541 925 1784 982 945 834 920 1276 1569 668 749 697 464 2001 80 169 1607 1166 794 93 1855 1859 795 185 1253 118 71 914 1981 3111 3098 885 2790 1784 2777 3230 2261 2337 2367 2307 1695 1067 1838 1912 2444 2568 1535 1753 1281 1725 2246 1225 1018 2143 1022 1226 1047 1015 1878 5538 4747 3016 4068 2788 3920 4719 2544 2287 4455 2128 2736 1969 2134 1875 4940 5578 7049 2548 1537 2405 3891 2383 1291 2263 1911 2546 2084 4587 1873 385 301 235 324 237 300 188 149 160 318 155 223 147 122 1872 5632 6009 3690 4235 2899 4021 5215 2618 2405 4797 2431 3345 2274 2075 1862 25438 25464 17595 16804 14065 18216 21386 13523 10287 22132 10388 15800 10542 10110 1815 12566 1806 883 4703 617 1298 8491 637 546 1422 440 734 488 485 1789 2751 892 745 1793 508 709 1913 878 1209 877 514 600 1621 1010 1732 3361 113 26 1340 50 121 2567 52 62 43 32 31 51 38 1725 642 606 812 792 598 477 910 554 528 618 501 290 261 438 1709 487 590 316 359 277 424 389 311 263 494 208 298 185 220 1704 96 576 279 460 242 1601 646 188 326 490 254 172 2036 174 1700 888 794 525 702 396 594 728 449 343 402 657 903 702 504 1684 121 171 160 106 89 43 171 121 92 62 147 150 155 93 1064 9694 6560 3380 4028 2519 5325 6993 3587 2459 5880 2679 2870 2169 2508 1029 6656 5551 3731 4168 3226 4047 5557 3334 2769 4775 1764 3048 2642 2034 892 741 1056 1500 997 1220 1221 2684 1565 490 1475 729 2074 1433 706 573 695 2189 1978 968 1634 2470 709 2293 2132 3264 2024 2278 1883 1072 479 1145 620 2468 855 1231 1029 896 580 574 535 780 733 457 318 462 436 449 256 371 276 330 272 155 145 346 160 271 128 142 458 5669 897 908 2307 925 745 4822 1444 770 551 694 1511 1374 1369 453 38196 15341 29263 16566 26313 26497 44813 25420 14878 21207 28604 17091 24506 26353 307 4182 7464 9524 2181 10108 13942 5957 13964 13235 12433 12867 8786 15934 15636 299 3901 2100 3904 2447 3859 3007 4888 4753 3691 3107 2476 2284 7044 4193 257 1274 1689 82 857 369 781 929 209 155 1055 162 558 300 216 168 161 228 182 220 227 331 196 144 833 444 202 40 324 122 137 3059 2999 1605 1602 1361 1932 2380 1265 1406 2203 991 1730 1276 997 134 2143 983 688 3463 2519 4059 3742 2038 6654 4635 2638 475 3679 1485 99 987 1218 568 1172 718 357 1621 1064 545 757 863 823 648 901 91 16895 7342 3390 9926 5642 3932 13227 2311 3592 3199 2950 2933 3386 3058 62 4933 4965 3248 3444 2396 3213 4024 2330 2042 4411 1827 2804 1762 821 54 8978 22528 15106 15127 12810 24491 10645 22482 25306 20578 17798 13578 20252 19874 47 8989 7839 4816 5827 3917 5095 7102 3532 3246 6683 2862 4229 2876 2929 39 2081 2017 1323 1366 936 1347 1618 936 831 1725 797 1056 807 622 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name ret.index quant mz xylulose NIST 553450 173 xylose 543267 103 xylitol 567437 217 xanthurenic acid 795062 406 xanthine 701688 353 valine 313502 144 uridine-5'-monophosphate 980179 169 uridine 861508 217 uric acid 730691 441 urea 326574 189 uracil 385735 241 UDP-N-acetylglucosamine 625003 226 UDP-glucuronic acid 587601 217 tyrosine 671252 218 tryptophan 780482 202 tocopherol alpha- 1067809 237 threonine 409568 218 threonic acid 497572 292 threitol 467595 217 taurine 556690 326 sulfuric acid 282411 227 sucrose 915139 271 succinic acid 370608 247 stearic acid 787622 117 spermidine 792924 144 sorbitol 667922 217 serine 395020 218 saccharic acid 699211 333 ribose 553135 217 ribonic acid 597646 292 ribitol 575497 217 raffinose 1120886 361 pyruvic acid 211668 174 pyrophosphate 547021 451 putrescine 588119 174 p-tolyl glucuronide 847531 180 pseudo uridine 813899 217 propane-1,3-diol NIST 214380 177 proline 364716 142 pinitol 624716 260 phosphogluconic acid 847013 299 phosphoethanolamine 604335 299 phosphoenolpyruvate 518184 211 phosphate 345365 314 phenylethylamine 510327 174 phenylalanine 537804 218 phenol 218927 151 phenaceturic acid 654351 91 pentadecanoic acid 674647 117 pelargonic acid 399229 117 parabanic acid NIST 464991 100 pantothenic acid 690887 291 palmitoleic acid 706508 117 palmitic acid 713809 313 oxoproline 485935 156 oxalic acid 260513 190 orotic acid 586317 254 ornithine 619548 142 oleic acid 779120 339 octanol NIST 247010 187 octadecanol 755409 327 N-methylalanine 288133 130 nicotinamide 471602 179 N-acetylputrescine 595523 174 N-acetylglycine NIST 356109 174 N-acetylglutamate 477776 158 N-acetyl-D-hexosamine 746341 319 N-acetyl-D-galactosamine 723255 202 myristic acid 634414 117 myo-inositol 730022 305 mucic acid 709842 333 methionine 483560 176 methanolphosphate 289520 241 mannose 645856 205 maltose 946601 204 malic acid 463180 233 lyxitol 573587 217 lysine 663483 156 linoleic acid 777414 150 leucine 345845 158 lauric acid 547906 117 lactic acid 217657 191 lactamide 265698 232 isothreonic acid 489385 292 isoleucine 359251 158 inositol-4-monophosphate 845976 315 inosine 5'-monophosphate 1016811 169 inosine 897434 230 indoxyl sulfate 577333 277 hypoxanthine 619128 265 hydroxylamine 255241 146 hydroxycarbamate NIST 325948 278 homoserine 443878 218 histidine 664395 154 hippuric acid 636836 206 hexuronic acid 667373 160 hexonic acid 698302 217 hexitol 704741 217 heptadecanoic acid 751309 117 guanosine 954962 324 glycolic acid 227636 177 glycine 368707 248 glycerol-alpha-phosphate 590747 357 glycerol-3-galactoside 800205 204 glycerol 344466 205 glyceric acid 377495 189 glutaric acid 421260 261 glutamine 600315 156 glutamic acid 529100 246 glucose-6-phosphate 810287 387 glucose 659798 319 galactonic acid 690882 292 galactinol 1048207 204 furoylglycine NIST 553990 95 fumaric acid 390016 245 fucose 578299 160 fructose-6-phosphate 804279 315 fructose-1-phosphate 803180 387 fructose 639442 307 ethanolamine 344719 174 erythritol 471922 217 enolpyruvate NIST 234394 217 dodecanoic acid, isopropanol ester NIST 536494 200 doconexent NIST 902819 91 diacetone alcohol NIST 208867 115 dehydroascorbic acid 633423 173 cytidine-5-monophosphate NIST 974825 169 cystine 804619 218 cysteine 500158 220 creatinine 502599 115 conduritol-beta-epoxide 675635 318 citrulline 623406 157 citric acid 617342 273 cholesterol 1076014 129 cholestan-3-ol 1082070 215 capric acid 452386 229 butyrolactam NIST 277199 142 bisphosphoglycerol NIST 764660 299 beta-sitosterol 1128225 129 beta-glycerolphosphate 574470 243 beta-gentiobiose 965404 204 beta-alanine 435564 248 azelaic acid 610651 317 aspartic acid 480387 232 asparagine 553078 188 arachidonic acid 837115 91 arachidic acid 856421 117 aminomalonate 455754 218 alpha-aminoadipic acid 574115 260 allantoic acid 723539 259 alanine-alanine 523110 116 alanine 244189 116 adenosine-5-monophosphate 1038688 169 adenosine 918039 236 aconitic acid 586815 229 5-methoxytryptamine 864466 174 5'-deoxy-5'-methylthioadenosine 967036 236 4-hydroxyphenylacetic acid 542795 179 4-hydroxyhippuric acid NIST 784581 294 3-phosphoglycerate 610734 227 3-hydroxybutyric acid 278829 191 3-aminoisobutyric acid 309837 102 3,6-anhydro-D-galactose 588886 231 3-(3-hydroxyphenyl)propionic acid 583925 192 2-monoolein 941794 129 2-ketobutyric acid 225358 89 2-hydroxyglutaric acid 506306 247 2-deoxytetronic acid NIST 390517 117 1-monostearin 959214 129 1-monoolein 952623 129 1-methylinosine NIST 1026110 259 1-methylgalactose NIST 664807 204 1-methyladenosine 829921 259 1-kestose 1123027 361 1,5-anhydroglucitol 633969 217 1,2-cyclohexanedione 552422 129 2,5-dihydroxypyrazine NIST 397526 241 119004 545474 258 118964 429961 218 118071 800695 232 117982 672616 292 117755 597606 124 117141 266458 97 117098 871295 183 117034 923480 284 117028 994102 332 117024 417882 255 117001 314869 110 116942 408976 177 113510 236275 105 113508 414741 89 113505 470949 145 113504 523474 111 113502 433679 145 112487 217815 174 112264 385239 183 111830 211333 115 111739 735232 142 111670 307910 155 111255 884835 103 110625 532786 218 110621 688731 318 110570 220474 141 110553 939237 85 110550 875852 85 110518 799349 103 110501 760155 103 110315 896692 186 110286 751990 217 110268 828621 98 110008 983135 174 110000 494262 117 109995 820389 144 109401 533535 102 109386 542775 204 109383 882471 210 108145 438056 191 108052 272638 157 107960 826841 158 107912 1035681 135 107901 611996 128 107890 445793 158 107887 1012960 169 107881 468595 172 106699 975846 169 106629 967520 112 105630 969375 204 105450 905614 159 105164 449834 228 105122 370508 191 104917 410253 174 104788 248357 155 104663 718360 173 104442 1047545 174 104131 753888 85 104123 820124 216 104023 1056520 169 103886 228732 165 103870 889000 387 103690 350735 258 103476 475437 141 103102 373630 117 102861 671948 204 102616 280925 171 102137 572894 195 101299 214650 177 100897 740728 103 99881 350111 127 99875 985488 169 99867 526414 198 98053 795883 232 98027 794158 217 95422 572506 100 89175 892421 202 88583 298433 131 87877 330723 110 84721 353682 85 84682 508958 268 84544 412557 116 84390 536892 98 62304 691217 217 54642 1030153 243 50367 1030810 357 48522 286879 187 47259 566719 275 46292 296272 211 46128 841283 159 45378 281781 140 44230 269719 191 43100 414838 88 42928 775244 235 42445 693710 230 42424 453012 252 42007 783777 188 41996 306263 226 41811 568579 197 34135 278969 177 34124 991971 290 34089 604262 117 34083 821752 169 33282 599952 103 32146 985235 297 31935 830685 223 31695 630679 292 31664 544826 205 31572 908138 254 31556 913814 246 31554 722563 174 31553 1001270 174 31357 897533 91 31224 508782 299 31223 525092 188 23635 308124 85 22967 788489 319 22888 272249 174 22045 840753 159 21811 692104 204 21763 794195 131 21683 524126 211 21666 822947 85 21665 681364 85 21664 664232 85 18520 615620 174 18485 991205 169 18248 705378 183 18242 354891 144 18082 252134 85 17664 227179 173 17651 535097 275 17536 850385 144 17297 840974 217 17267 562200 243 17253 557417 252 17144 596045 171 16923 706959 174 16809 679092 333 16788 865160 446 16747 742150 319 16675 768610 217 16370 239890 219 14736 693311 159 13146 761091 357 11353 911271 259 10962 336339 249 9320 705438 91 8270 811465 246 7490 466348 160 7458 395250 160 7444 305566 143 7053 837151 217 6405 668724 374 6404 757916 204 6066 221458 259 5990 301233 188 5576 300553 197 5396 1245380 311 5346 494094 85 5290 928811 132 5085 799884 98 4945 1028191 227 4937 1200184 316 4930 352780 127 4793 873697 446 4746 548258 275 4723 455671 173 4721 450619 173 4708 511105 306 4559 348297 240 4550 447676 350 4543 642404 157 4536 1249535 309 3781 948550 191 3442 474455 141 3381 668513 244 3329 387166 217 3328 802998 85 3258 265343 151 3232 952057 204 3210 585776 140 3200 1105723 129 3182 864701 204 3178 880639 204 3122 654564 205 2810 1053317 169 2788 722520 114 2510 762401 98 2476 292320 145 2439 542827 102 2438 492298 245 2193 594117 292 2039 834909 131 2001 832283 98 1981 422675 103 1912 855692 187 1878 573497 85 1875 592702 85 1873 225549 174 1872 471634 85 1862 219219 174 1815 648176 174 1789 335453 144 1732 686299 142 1725 627764 120 1709 315703 212 1704 505341 223 1700 478613 159 1684 743774 262 1064 594945 117 1029 220340 85 892 478262 155 573 1029621 129 479 472741 98 462 341008 259 458 738853 113 453 280176 86 307 637461 174 299 430778 104 257 1134576 441 168 878989 122 137 246162 204 134 974612 144 99 701191 204 91 221732 100 62 247887 85 54 773271 211 47 354110 85 39 397287 97 METABOLITES_END #END