#METABOLOMICS WORKBENCH Lu_Group_20220310_004807_mwtab.txt DATATRACK_ID:3123 STUDY_ID:ST002100 ANALYSIS_ID:AN003432 PROJECT_ID:PR001330 VERSION 1 CREATED_ON March 10, 2022, 7:03 am #PROJECT PR:PROJECT_TITLE Functional metabolomics-based molecular profiling of acute and chronic hepatitis PR:PROJECT_TYPE Targeted MS quantitative analysis PR:PROJECT_SUMMARY Characteristics of human serum metabolomics in acute and chronic hepatitis PR:INSTITUTE Shanghai Center for Systems Biomedicine, Shanghai Jiaotong University PR:DEPARTMENT Shanghai Center for Systems Biomedicine PR:LABORATORY Lu Group PR:LAST_NAME Lu PR:FIRST_NAME Haitao PR:ADDRESS 800 Dongchuan RD. Minhang District, Shanghai, Shanghai, 200240, China PR:EMAIL haitao_lu@sjtu.edu.cn PR:PHONE 15221478139 #STUDY ST:STUDY_TITLE Functional metabolomics-based molecular profiling of acute and chronic hepatitis ST:STUDY_TITLE (Human Serum Metabolomics) ST:STUDY_SUMMARY Non-alcoholic steatohepatitis (NASH) is a metabolic dysregulation triggered by ST:STUDY_SUMMARY an overload disrupting the hepatic tolerance to external molecules. With the ST:STUDY_SUMMARY complexity and diversity of hepatitis triggers, no effective clinical ST:STUDY_SUMMARY classification and treatment are available, and even using the same strategies ST:STUDY_SUMMARY or approaches for acute and chronic hepatitis. For us, it is really difficult to ST:STUDY_SUMMARY precisely diagnose and treat hepatitis accordingly. To overcome this challenge, ST:STUDY_SUMMARY we integrated metabolomic, lipidomics, transcriptomics and other life science ST:STUDY_SUMMARY frontier technologies for functional metabolomics studies, and pioneered the ST:STUDY_SUMMARY redefinition of hepatitis at the molecular level. Our findings suggested that ST:STUDY_SUMMARY acute hepatitis mainly interferes with purine metabolism and amino acids ST:STUDY_SUMMARY metabolism, while chronic hepatitis mainly causes disruption of hepatic bile ST:STUDY_SUMMARY acids and lipidome, especially glycerolipids. Based on the liver-gut axis, we ST:STUDY_SUMMARY also found that the metabolic regulation of the gut microbiota is another key ST:STUDY_SUMMARY factor for chronic hepatitis development. In conclusion, functional metabolomics ST:STUDY_SUMMARY enables the cognition of disease occurrence, development and regression from ST:STUDY_SUMMARY small molecule metabolic modifications and modulations, realizing the ultimate ST:STUDY_SUMMARY goal of treating diseases and improving population health through regulation of ST:STUDY_SUMMARY dysregulated metabolism ST:INSTITUTE Shanghai Center for Systems Biomedicine, Shanghai Jiaotong University ST:DEPARTMENT Shanghai Center for Systems Biomedicine ST:LABORATORY Lu Group ST:LAST_NAME Lu ST:FIRST_NAME Haitao ST:ADDRESS 800 Dongchuan RD. Minhang District, Shanghai, Shanghai, 200240, China ST:EMAIL haitao_lu@sjtu.edu.cn ST:PHONE 15221478139 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 20220124-HC-94 Treatment:Healthy SUBJECT_SAMPLE_FACTORS - 20220124-HC-95 Treatment:Healthy SUBJECT_SAMPLE_FACTORS - 20220124-HC-97 Treatment:Healthy SUBJECT_SAMPLE_FACTORS - 20220124-HC-98 Treatment:Healthy SUBJECT_SAMPLE_FACTORS - 20220124-HC-99 Treatment:Healthy SUBJECT_SAMPLE_FACTORS - 20220124-HC-100 Treatment:Healthy SUBJECT_SAMPLE_FACTORS - 20220124-HC-101 Treatment:Healthy SUBJECT_SAMPLE_FACTORS - 20220124-HC-102 Treatment:Healthy SUBJECT_SAMPLE_FACTORS - 20220124-HC-103 Treatment:Healthy SUBJECT_SAMPLE_FACTORS - 20220124-HC-104 Treatment:Healthy SUBJECT_SAMPLE_FACTORS - 20220124-HC-105 Treatment:Healthy SUBJECT_SAMPLE_FACTORS - 20220124-HC-106 Treatment:Healthy SUBJECT_SAMPLE_FACTORS - 20220124-HC-107 Treatment:Healthy SUBJECT_SAMPLE_FACTORS - 20220124-HC-108 Treatment:Healthy SUBJECT_SAMPLE_FACTORS - 20220124-HC-112 Treatment:Healthy SUBJECT_SAMPLE_FACTORS - 20220124-HC-149 Treatment:Healthy SUBJECT_SAMPLE_FACTORS - 20220124-HC-150 Treatment:Healthy SUBJECT_SAMPLE_FACTORS - 20220124-HS-5 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-6 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-34 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-44 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-45 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-52 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-75 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-87 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-90 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-95 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-105 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-157 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-164 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-176 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-180 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-187 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-188 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-239 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-253 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-272 Treatment:Acute hepatitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-1 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-7 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-9 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-11 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-15 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-16 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-17 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-18 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-19 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-21 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-22 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-23 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-26 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-29 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-30 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-36 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-41 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-46 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-56 Treatment:Chronic hepratitis SUBJECT_SAMPLE_FACTORS - 20220124-HS-66 Treatment:Chronic hepratitis #COLLECTION CO:COLLECTION_SUMMARY All peripheral venous blood was collected in tube with EDTA-anticoagulant. After CO:COLLECTION_SUMMARY centrifugation the serum samples were collected and stored at -80°C before use. CO:SAMPLE_TYPE Serum #TREATMENT TR:TREATMENT_SUMMARY Three groups of serum samples were collected from Eastern Hepatobiliary Surgery TR:TREATMENT_SUMMARY Hospital including 17 healthy controls, 20 with acute hepatitis and 20 with TR:TREATMENT_SUMMARY chronic hepatitis (HBV). They were all enrolled in this study with the patients' TR:TREATMENT_SUMMARY consent and the sampling process was strictly consistent with the ethics TR:TREATMENT_SUMMARY committee of the Eastern Hepatobiliary Surgical Hospital. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Serum samples were mixed with 4 volumes of acetonitrile, which contains 0.001 SP:SAMPLEPREP_SUMMARY mg/mL internal standard 4-chloro-DL-phenylalanine, to precipitate the proteins. SP:SAMPLEPREP_SUMMARY After brief vortex mixing, the samples were incubated on ice for 15 min. The SP:SAMPLEPREP_SUMMARY supernatants were collected after centrifuged at 20,000 g, 4 °C for 10 min, SP:SAMPLEPREP_SUMMARY transferred to vials for LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY In this study, a newly developed precision-targeted metabolomics method with a CH:CHROMATOGRAPHY_SUMMARY UPLC-TQ/MS system (Agilent 1290 Infnity, Agilent Technologies, USA; Agilent 6495 CH:CHROMATOGRAPHY_SUMMARY QQQ, Agilent Technologies, USA) in a DMRM scan-mode was applied to analyze the CH:CHROMATOGRAPHY_SUMMARY metabolome of interest from trial samples (serum, liver tissues and stool). CH:CHROMATOGRAPHY_SUMMARY Briefly, the method was performed with an ACQUITY UPLC HSS T3 column (2.1 mm CH:CHROMATOGRAPHY_SUMMARY i.d. × 100 mm, 1.8 μm; Waters); mobile phase A and B were water and CH:CHROMATOGRAPHY_SUMMARY acetonitrile with 0.1% formic acid (v/v) respectively. The flow rate was at 0.3 CH:CHROMATOGRAPHY_SUMMARY mL/min and the column temperature was maintained at 40 ℃. The samples were CH:CHROMATOGRAPHY_SUMMARY placed in an auto-sampler maintained at 4 °C with a 5 μL injection volume. The CH:CHROMATOGRAPHY_SUMMARY optimized gradient-elution program, as follows: 0-2 min, 98% A; 2-10 min, 98-65% CH:CHROMATOGRAPHY_SUMMARY A; 10-12 min, 65-20% A; 12-14 min, 20-2% A; 14-30 min, 2% A. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity CH:COLUMN_NAME ACQUITY UPLC HSS T3 column (2.1 mm i.d. × 100 mm, 1.8 μm; Waters) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6495 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Agilent MassHunter Workstation Data Acquisition Agilent MassHunter #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples 20220124-HC-94 20220124-HC-95 20220124-HC-97 20220124-HC-98 20220124-HC-99 20220124-HC-100 20220124-HC-101 20220124-HC-102 20220124-HC-103 20220124-HC-104 20220124-HC-105 20220124-HC-106 20220124-HC-107 20220124-HC-108 20220124-HC-112 20220124-HC-149 20220124-HC-150 20220124-HS-5 20220124-HS-6 20220124-HS-34 20220124-HS-44 20220124-HS-45 20220124-HS-52 20220124-HS-75 20220124-HS-87 20220124-HS-90 20220124-HS-95 20220124-HS-105 20220124-HS-157 20220124-HS-164 20220124-HS-176 20220124-HS-180 20220124-HS-187 20220124-HS-188 20220124-HS-239 20220124-HS-253 20220124-HS-272 20220124-HS-1 20220124-HS-7 20220124-HS-9 20220124-HS-11 20220124-HS-15 20220124-HS-16 20220124-HS-17 20220124-HS-18 20220124-HS-19 20220124-HS-21 20220124-HS-22 20220124-HS-23 20220124-HS-26 20220124-HS-29 20220124-HS-30 20220124-HS-36 20220124-HS-41 20220124-HS-46 20220124-HS-56 20220124-HS-66 Factors Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Healthy Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Acute hepatitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Treatment:Chronic hepratitis Isoleucine 2162209.542 1821671.436 4872918.059 2770464.319 1542872.695 2550605.88 2456955.709 4843774.151 2488788.228 5266912.424 2027629.088 3464951.987 1561462.534 1877757.294 5195146.072 4625194.375 3343097.889 1287664.399 1942104.864 1944867.682 1098891.291 1674076.151 1527960.944 1853525.022 1336650.33 1524596.759 3425050.774 2855068.881 3669956.987 2572697.742 2729556.623 2287991.265 3160483.597 3023561.319 2988651.877 3094822.948 4321925.693 2913751.766 1442769.524 1376333.061 1822145.979 1862992.474 1284367.813 1409092.143 1475694.141 2499958.273 2359655.852 1820949.243 2047943.539 1917563.283 1896841.201 1891941.134 1419433.357 2547830.633 2247626.905 2403900.256 1935576.14 Normetanephrine 693.3170569 390.73577 1515.782236 1201.90651 398.7078799 904.2089116 770.5616568 1614.000074 925.5155293 1347.550911 1022.280109 1289.647448 697.2781277 788.8346334 1644.794125 1275.652467 1475.181607 646.6746351 747.0620611 1310.201153 657.8888114 434.8603356 629.7616691 886.2310961 539.7205616 678.0186189 865.3592157 1064.759858 2910.134924 2212.352846 2878.057286 2438.129506 2406.985371 2267.584478 1677.452597 735.7133944 3411.165175 785.75908 549.3931134 532.2866556 839.286215 420.6028232 776.8945199 864.6958377 658.6543464 468.9852042 686.1100172 475.0908894 754.2087959 784.6508912 1108.492011 1124.823607 1805.827555 780.5976341 709.7153814 777.2833446 956.9592566 L-Kynurenine 16248.79755 16224.0183 21335.84955 25660.62979 11175.91593 18885.78234 11781.27595 12472.10978 12858.15427 24232.42514 16389.23291 21293.87382 14442.77718 13998.65223 19201.5625 17231.47759 10881.60838 26116.26695 24696.24765 23817.64148 17168.33776 12939.38058 16188.92152 21139.41439 51289.77858 11654.73905 25979.50516 24231.55259 35608.43426 29880.49669 31125.56959 44886.76489 20632.55616 18725.91406 28146.59106 31944.92739 14501.33532 18837.69999 9772.779852 18242.25714 22241.51395 21190.61716 19991.36112 14435.97473 14869.31205 18493.99838 12328.43157 11516.39149 13098.76725 19254.62456 14787.13087 18049.43952 89750.6035 22303.66763 17908.3331 19645.76176 19474.16028 Trimethylamine N-oxide 248137.0725 143105.056 42813.5642 245703.9869 157941.8503 114079.7802 61673.49563 37692.63697 203491.5775 61957.43335 193022.9944 155571.3707 50337.33671 149262.5352 107921.3029 111123.4823 111168.7316 22660.24452 17494.33234 71677.54812 26774.06407 16363.97072 14126.65715 26878.39493 6644.828283 128738.791 18131.80039 22542.42802 25924.79835 5157.776305 174349.9054 151055.8634 140986.4319 213161.2426 56761.01631 46266.52445 18259.89631 109113.7019 10906.73612 4971.824129 14246.14761 1778.387078 1953.903927 6154.089626 6948.754272 7756.708838 16910.95888 16772.24021 17169.36688 21701.41148 8399.693143 60025.44236 1236.909121 10281.91581 27357.82167 30987.55678 11437.16132 Guanidineacetic acid 767286.4289 558123.5838 1518668.332 697076.1653 425506.1055 627403.627 664714.119 1489194.43 623217.9422 1878340.172 621672.4971 974152.5904 369680.4678 309340.4234 1700907.365 1701439.828 979738.8049 592907.319 913949.9849 1015787.02 910425.2565 749884.0279 883374.1271 721996.0411 732679.6384 638097.4671 1587829.084 1387723.585 1536263.574 999784.4243 659046.2847 1111554.998 1670837.668 1460420.366 1662748.669 1444846.949 1632419.742 1427751.219 682723.0023 667557.7874 1001181.515 979716.4802 649357.359 646370.6931 720901.238 1141743.973 1059021.82 715887.9278 823972.0843 719922.82 720488.5923 678747.4873 771426.3736 874448.406 897626.325 843631.8867 1100985.449 L-Cysteic acid 5357.48504 4933.06216 6083.176749 4700.755076 3120.394686 3804.283818 2600.206655 4924.164305 3293.644684 4274.576307 3105.357169 4421.161972 3523.130348 4607.11968 5705.928362 5975.624455 5024.325578 5090.558079 2575.804232 1571.150119 2830.926467 1654.471829 1231.149835 3431.110199 3224.22617 4015.602384 2687.097327 4428.075142 3697.91266 1922.497217 2820.351809 2992.133228 3534.080021 3202.468515 2823.822208 1990.182543 3384.293413 2275.876885 1694.653759 2728.027567 3251.967235 2870.6646 1715.505571 2794.356767 3139.540382 2934.879087 2644.399371 823.1917491 1107.348886 1255.396713 830.1441797 2241.590967 3431.802863 1860.477743 2043.755432 1371.653369 3248.386241 L-Proline 1786959.789 2275666.401 3022056.227 3044007.011 1980317.465 2691202.382 1862709.913 4069276.792 1948507.717 2610902.546 1232110.649 2153610.469 2165700.588 2382703.755 3444822.196 2088079.028 2606002.44 627127.6641 1080190.016 870579.5643 1049943.156 966309.4537 876408.9816 622617.0258 796668.964 1298158.181 2362730.913 1483620.524 1928992.403 855036.7594 1093368.482 1223329.834 1593018.683 1145927.684 1480185.032 1002715.445 2534951.022 1318521.016 571641.5302 786727.0583 1036666.928 940530.9895 884114.3682 546784.6542 926538.7573 1092011.236 1122023.668 677662.7929 851040.5284 727919.227 693880.7004 969557.574 2377302.908 1348314.087 1594682.319 847424.033 1357995.67 L-Histidine 46555.32604 42562.32004 62014.68419 47818.2003 40644.13688 42750.02786 29736.46778 41974.31724 32214.95892 74774.90336 33680.77024 41345.57668 49307.38611 38147.49376 53842.67746 75271.65548 51014.3665 55422.15858 25900.00878 18554.41452 18885.45639 19887.09383 35065.71353 15643.8739 47251.0427 20020.55989 19156.27567 36773.80802 30760.8654 13003.58449 21188.46465 17971.19696 33089.91518 29694.6856 20620.54876 16810.56377 26144.96772 28401.21765 14766.76652 18594.01444 30382.74359 46269.51179 17062.25815 21440.55886 19504.95376 19398.62241 19529.52395 14319.29336 21969.36586 24097.52481 11219.16822 35811.02685 75025.32982 28404.39161 25287.99579 16819.09337 18004.05716 L-Methionine 51204.21455 32969.32216 90874.80425 57545.6122 16549.59755 64277.64702 46058.21647 20730.93641 41022.91859 102362.0627 38836.51132 44947.16528 19922.24199 40948.18863 101861.2564 39830.59768 75613.86952 68637.39189 151916.5103 62961.34802 62913.18663 73947.24982 91942.50785 105690.8548 85507.58111 43355.90677 93734.44449 223226.383 230381.3772 120343.2783 179263.856 71958.95266 114834.0571 80598.58688 67811.37411 85357.15226 152998.0974 117612.0863 152017.8333 92784.82483 592005.2338 140729.8796 550061.2027 483031.2104 225629.5888 117787.5193 152099.87 70657.81152 191833.8651 61759.77025 59782.95762 176627.3155 305709.5691 77404.91899 83174.72919 65734.30216 202437.3052 L-Leucine 2162209.542 1821671.436 4872918.059 2770464.319 1542872.695 2550605.88 2456955.709 4843774.151 2488788.228 5266912.424 2027629.088 3464951.987 1561462.534 1877757.294 5195146.072 4625194.375 3343097.889 1287664.399 1942104.864 1944867.682 1098891.291 1674076.151 1527960.944 1853525.022 1336650.33 1524596.759 3425050.774 2855068.881 3669956.987 2572697.742 2729556.623 2287991.265 3160483.597 3023561.319 2988651.877 3094822.948 4321925.693 2913751.766 1442769.524 1376333.061 1822145.979 1862992.474 1284367.813 1409092.143 1475694.141 2499958.273 2359655.852 1820949.243 2047943.539 1917563.283 1896841.201 1891941.134 1419433.357 2547830.633 2247626.905 2403900.256 1935576.14 L-Threonine 29387.81146 24396.53728 33041.15752 35937.06268 18424.68346 24101.65364 19538.43936 23849.1504 16334.97925 27883.16885 19720.12788 25902.1786 30609.25833 33759.34791 36429.47298 24852.99542 31417.37528 17765.55954 12395.43515 11839.19328 8503.573846 11044.21467 11129.37769 9892.060069 11869.02729 8648.694748 13911.61118 19584.9109 19866.59174 15473.80037 8698.84177 8669.550204 20620.36341 15091.07799 11131.11097 13904.9402 22580.54689 17206.92283 10286.92055 10213.67107 21699.70205 15282.88338 9831.498064 9239.893649 11459.4382 16379.27519 14513.10917 11147.99295 10367.52281 9467.622758 7379.030624 9252.182493 21998.35003 12390.63168 16733.39901 8482.389495 14880.41157 L-Phenylalanine 3157823.568 2688232.918 4181142.445 3933686.911 2806400.074 3446510.515 2720180.501 3045302.791 2570513.669 4056234.732 2481461.963 3608827.496 3063089.494 2838083.775 4123373.168 3222965.17 2781793.723 1597509.827 3412982.589 3046692.361 2188085.862 1933738.571 2326956.67 1749220.457 2645857.827 1809071.651 3105442.451 3771853.562 4859406.633 1572457.351 5956276.178 3046675.242 2724236.901 3814424.212 2361659.347 2595730.276 1818109.863 2143703.859 1572491.83 2472627.604 4736966.073 2614285.738 2933196.5 1918967.174 3000511.044 1139781.858 2480312.181 1599261.5 2192406.369 2481890.272 2211477.367 3081195.33 7662843.013 2151993.479 3086306.745 1928872.484 2597699.372 L-Glutamate 65897.22751 45999.53804 76767.90096 52760.82544 35095.4315 38725.41608 33607.3982 87711.04263 23478.59266 86945.53996 36707.93053 58102.67927 61844.02414 71437.86481 93921.59542 102233.38 79144.64364 8699.076155 14141.01313 34065.04478 15823.4191 8469.805365 12988.21768 8966.096874 6271.196057 73419.74879 8922.137454 34065.14639 26028.12876 9228.249543 7645.828994 8565.646779 22591.82418 24377.4601 26010.39046 15699.64338 22329.73031 28817.66723 16242.03804 6100.242782 25999.72832 10659.89163 7094.605915 9819.642654 7051.51048 30512.44791 10614.90395 3155.229412 5831.118003 9932.169001 17831.79998 16685.79473 9558.148106 9944.60793 13870.08754 22448.26538 12773.73616 L-Valine 1518002.275 1052159.413 2817605.152 1718180.741 864835.5299 1270279.782 1212387.935 3077911.597 1442842.266 4361995.024 1192412.058 1863904.897 585135.713 951184.0801 2973185.894 3340539.39 1944815.808 1150601.218 1695107.866 1996835.449 1597737.206 1598847.976 1558599.02 1454350.151 1277910.478 1327297.937 2929424.744 2603335.564 2892417.065 2030514.32 1400289.086 1879235.81 2978191.486 2577933.358 2958837.432 2674177.671 2747767.599 2602824.723 1264225.698 1187085.257 1554871.15 1978336.568 1192929.192 1156971.573 1442289.288 1045321.611 1948130.912 1300550.145 1421813.658 1506012.517 1314960.82 1372982.258 1440898.256 1804044.048 1588381.657 1781354.533 1482531.143 Hippuric acid 103480.7905 108102.4665 12016.75969 197892.3171 99578.04453 19623.79276 36087.65215 16062.46624 17543.45601 5520.092231 260412.2465 416077.3028 33086.53767 6496.225128 23233.48744 2952.687829 72892.34635 1435.127335 6569.866457 59963.04197 62795.73004 13507.71212 64904.48749 5548.420864 1905.811314 29481.53597 8580.085346 8079.253015 9804.210899 926.1010137 124936.092 171939.5814 170747.1174 41227.46199 21024.62136 175328.6652 50341.41892 32451.48606 14503.10496 555.8176961 1027.325176 344.5037145 762.7052664 418.812309 1072.147036 1878.276064 5461.250589 4908.402977 11689.54316 3258.875723 24783.77727 5181.451 82604.97856 14256.16938 30811.31996 15247.33446 31085.60105 6-Aminocaproic acid 4707.447191 4844.096246 4862.610617 7534.00104 5369.637791 3845.861789 3204.270472 5933.853032 4887.402126 5317.970402 4190.334378 3307.279733 2825.014555 4487.33093 3823.826173 4803.084579 5783.356339 3298.988084 2842.134467 3828.451295 2713.412691 2120.080386 4764.84052 1702.478739 1803.756333 1714.153444 3675.285179 3737.592725 4587.616724 4282.292582 2118.872609 2679.250184 3698.836118 2660.897174 3715.586921 2232.514353 4451.849368 5322.15775 1113.621312 873.7519758 2625.603964 1137.757585 1228.636961 1068.054015 1251.97134 2289.820244 1928.161354 3664.353711 1514.671053 1390.964789 2072.002413 1870.376656 12007.99131 2077.462244 3110.688904 2390.358793 2905.282031 Beta-Sitosterol 21032.21771 26624.93122 27241.65819 22472.38952 23509.74279 32633.77595 12492.91353 21066.43904 13086.5166 27203.04743 10847.56961 15471.53657 10298.01888 17236.34461 13952.78484 17976.53492 15427.70329 3417.715452 3282.380524 2298.762614 2202.664583 2449.27696 3491.496369 2503.14083 1784.468616 2464.20696 7811.402773 9406.158752 1016.55747 1764.522668 4211.162721 2233.659414 2040.056742 2225.948137 3093.311219 1320.368855 2839.421328 4502.058625 1752.932335 1466.409292 4784.617458 3518.945502 3928.710058 6081.493471 4838.504846 12181.40097 9983.646965 1164.55299 1915.658184 1576.149248 857.3718118 1314.940774 1222.656657 2466.122292 3189.704511 1656.666494 4066.001914 Trans-4-Hydroxy-L-proline 2162209.542 1821671.436 4872918.059 2770464.319 1542872.695 2550605.88 2456955.709 4843774.151 2488788.228 5266912.424 2027629.088 3464951.987 1561462.534 1877757.294 5195146.072 4625194.375 3343097.889 1287664.399 1942104.864 1944867.682 1098891.291 1674076.151 1527960.944 1853525.022 1336650.33 1524596.759 3425050.774 2855068.881 3669956.987 2572697.742 2729556.623 2287991.265 3160483.597 3023561.319 2988651.877 3094822.948 4321925.693 2913751.766 1442769.524 1376333.061 1822145.979 1862992.474 1284367.813 1409092.143 1475694.141 2499958.273 2359655.852 1820949.243 2047943.539 1917563.283 1896841.201 1891941.134 1419433.357 2547830.633 2247626.905 2403900.256 1935576.14 Indole-3-propionic acid 66111.04858 9654.993821 28506.35161 43374.60879 49301.14067 13084.59219 18864.40055 4998.711866 514331.2422 36333.84081 23298.83406 47157.55167 45507.04384 8637.423758 18461.76247 940.9581383 28209.34246 253.2020811 5595.003551 9401.793759 3776.66033 5034.125106 30270.81883 4799.511272 32.026061 10982.54716 7325.424709 8715.787082 457508.2034 122.962286 39561.64334 22422.40519 1348.482879 4505.810215 15792.27027 131230.8598 17693.8899 3410.091873 6266.169017 212.8773718 10.42759268 117.06227 26.2989259 63.61851293 255.3011977 75.34000231 5618.574939 13735.63814 8749.746109 22288.33489 2879.122962 45.68034422 53.32958461 6120.354442 7394.361842 11874.72857 194.8911409 Sarcosine 32339.11718 31980.10747 40834.74893 33949.21396 28480.99258 35687.22241 17007.158 25499.32179 19625.87695 26343.54079 17323.65752 31738.61494 20937.61217 19662.07029 25395.63112 24343.08536 27663.58562 3330.331271 5550.589049 6185.816525 9119.824705 5205.968347 5795.141481 5551.469132 2893.675612 4301.268175 13566.44595 7015.655295 10952.60652 9156.764369 5577.988697 5554.508296 12207.65213 8507.401551 9830.383625 8168.429105 14627.70705 11806.09098 3947.496384 3310.424837 8767.753164 4872.311004 4065.334252 6218.39024 4783.796042 8464.594625 7206.705574 3956.121806 4337.025422 4055.7449 3767.355871 3483.639865 27998.13044 4809.598013 11403.55671 3656.157976 5443.537225 Glycodeoxycholic acid 1433.076433 5148.851663 714.4717762 1147.699346 943.3393944 2411.994471 2482.214454 1846.085396 2393.14115 829.5794296 772.7392293 3307.319694 899.7402231 1713.653601 1414.133143 582.9927684 5313.713198 51230.32018 23283.90013 12141.48216 5173.666912 22094.35837 15426.32605 9674.82017 15522.30916 12649.03877 1760.377811 33263.33204 90225.95755 16706.75347 150726.4318 30831.50317 12125.16261 58063.19777 21316.20116 6691.984075 32949.84433 8454.838485 11817.26733 57858.19654 57765.88622 8355.940369 19597.085 49782.38491 7015.566082 1541.951107 11480.23846 7414.30855 13891.49086 1836.202672 2969.122249 6614.940872 4843.180248 9975.547021 4640.36423 778.1355901 4151.883758 L-Homoserine 39521.45127 31422.31552 31536.23418 40002.66587 24085.1857 31783.37435 23269.23609 24897.47523 19064.01788 27923.07332 19000.46989 20181.75652 29980.51591 32882.56301 38574.38641 31437.50946 35388.10683 16697.35255 11897.54095 10032.55369 9030.776339 14373.87851 17788.37614 11290.69042 10543.07937 10661.98925 15479.25898 21084.55488 26722.32812 17921.08413 10027.44099 11592.75037 19695.05004 17301.02909 11770.87721 15904.11818 22083.19671 19433.56784 13105.57007 10472.13388 23191.45512 20240.6801 9683.711725 9894.557807 14936.36471 17496.77795 13897.94293 12492.28567 11279.807 9916.841801 7504.51077 11029.56555 27160.6807 15011.37842 17386.89457 12026.28165 17723.42926 2-Aminoimidazole 1016.757869 364.4356197 1616.348427 867.3744665 943.8087885 1076.633408 927.795369 1013.934192 1223.918234 2338.380908 1628.643495 1946.211285 871.1031166 484.2475928 1478.754015 1182.903179 909.0598018 947.4347491 1387.01732 906.0830447 1668.741217 713.317997 1759.637184 839.8253436 1000.545216 2233.424403 1228.739127 1656.960068 3495.096961 5313.166672 1235.155189 732.3830159 3715.72575 2404.240116 1055.166007 832.7303023 4657.473541 558.9637017 1746.995386 2146.809422 1422.709912 1169.09054 900.0295521 3331.169006 1020.694007 1323.018029 1187.672016 856.7737181 1376.655232 665.5032889 435.1378209 1829.803639 603.3697846 1435.691506 1689.028677 3900.787762 1094.169458 Acetylcholine 2970.742749 3045.26735 2556.760786 3319.873203 3489.341925 3960.795921 3488.975129 2178.837562 1736.610337 3695.210458 2719.984133 2187.027552 2911.282777 4009.452142 2620.094053 2099.221258 3890.165144 2734.39561 1915.74313 1407.58148 2849.102793 2174.438716 1539.701668 2944.75854 3927.554398 3633.71224 4606.354902 2927.330485 1510.90593 1774.437582 1195.766902 3160.249561 1500.649968 3788.826713 2979.876317 2135.255329 2993.161135 3331.853458 1749.213738 1620.009341 1886.186722 2011.089329 2976.628209 1417.552639 2903.543091 2959.207514 3444.583524 1151.061125 2012.389321 2953.776675 1757.09738 1558.94712 3336.670554 1609.139465 3155.057275 2764.305725 1537.094403 L-Citrulline 6705.173138 5884.17025 7144.959237 13864.15829 6245.241546 9789.953372 7067.900148 8676.39336 7240.807875 6783.193199 6821.434047 10437.11472 10001.61361 16255.98118 15229.08257 10536.76474 9990.514499 5885.258435 6110.206459 9727.102451 11726.37109 5126.247217 3116.641041 5221.965992 3896.452115 5905.561145 6065.329756 6636.969778 9889.37231 6008.907067 6032.099692 7058.998271 8796.876111 10847.92102 7577.784991 3537.280101 8920.56768 7090.849111 4086.347866 7508.820827 8550.644055 7191.439929 6659.392386 6956.897411 7001.874642 6470.972029 7820.610625 2210.6748 5145.042641 3766.235907 2776.580107 5655.849311 26299.97895 7130.618832 7946.401253 7521.183981 7101.780181 L-Homocysteine 914.0189904 973.0982692 1239.438352 558.726194 820.9217791 851.5421821 767.0161777 537.465953 1091.838461 1004.813394 710.6705622 692.7584639 763.1692138 1352.215505 1277.127602 589.1310261 917.882553 773.3366871 782.0492509 535.3431007 663.5090412 658.3934748 989.3647118 866.8325262 1175.348492 508.6184461 1394.0025 1102.75868 1241.722858 780.9720895 1644.682259 736.8735395 985.1562512 1089.841146 749.101503 1068.229228 1038.568649 830.6049955 672.3040656 719.4396032 1128.673985 1043.622521 999.8089724 1112.199994 1316.039201 1334.912109 1555.066688 762.5489085 965.2051794 915.8162638 745.866638 745.41311 1121.004451 869.4831006 806.9363918 394.1474601 786.1233201 Betaine 288661.196 259274.0671 386175.8564 333469.1802 395102.7041 344503.7633 302763.6303 359299.6644 362861.9793 213274.0028 342157.832 292488.1683 390711.9947 327919.0916 305676.3356 253268.8866 316864.7254 421478.8752 514683.3923 377160.5766 257722.1083 227343.4059 299001.9136 301444.0481 299620.2471 179393.1492 286783.2625 627569.2796 516148.6146 231276.6088 576629.8447 254630.3458 192907.879 124066.8575 241378.2009 379199.8188 338280.3479 287018.2301 277570.9127 444575.8681 788139.2985 628695.3226 1081392.043 498502.9754 580752.6309 605347.329 291784.8903 172658.9668 280281.871 145568.4804 311602.1765 321517.8012 624416.8944 476321.6478 259421.1777 189231.7279 459761.0891 Indole-3-acetic acid 50934.85099 29423.22849 41340.03854 42282.68417 16280.04398 46447.07907 79936.973 25320.6625 30460.54115 23461.42589 32135.59244 46914.65032 16146.13462 28235.41561 30485.24005 39034.8221 36456.05095 60182.37081 21112.22273 24133.56363 28570.32107 16749.08577 12020.4288 24418.63302 41334.82927 8978.814944 117207.0574 32216.86959 86678.39046 11840.23557 19417.26378 143995.1641 69156.31222 70082.39113 190406.7113 93906.17484 25384.46291 41522.34188 10306.67544 31874.23618 40108.10252 24310.41291 16290.23067 21166.2693 9464.626791 28693.58116 30804.62286 9833.080122 14311.7206 8057.97023 18184.4493 27575.93886 48142.31204 48036.72043 21718.53903 17431.33467 229547.2865 Histamine 6622.578463 7521.949203 6045.909005 7636.020294 4193.379916 3281.891866 4118.010287 3121.826704 3120.931423 1384.908847 2178.577179 1812.720834 1911.846208 2354.539432 3052.925847 3773.836046 4022.577292 284.5493786 314.021879 357.027399 712.53272 143.3678122 266.2254133 793.3512226 114.3964703 283.497509 450.3138263 540.9222675 1478.781846 3339.331855 541.922633 862.199727 619.8087644 523.0921043 1090.048645 964.7059422 1150.32511 385.1371824 352.0385031 375.1087176 373.6952289 411.2092501 187.6983029 418.6183804 164.6668567 466.7433527 506.3638853 201.6933619 109.3246013 243.6300911 378.1735033 338.4988985 288.4362862 245.0105075 1477.999075 6329.823489 43.01805824 L-Arginine 4232.014084 6698.017599 16736.45434 16234.11984 10059.2911 8814.140524 3337.505305 6928.964995 4429.069122 9246.460039 11469.06999 7195.679676 7181.67632 4720.440168 11413.69235 6088.575651 10265.38839 5307.837341 2742.240216 6000.909137 3968.316701 1029.091252 1114.030267 1355.837461 1594.790823 2347.465714 1636.157697 3340.310105 11694.91756 4307.003825 2992.373792 6429.854106 9780.320122 9714.453791 19740.21999 6739.797248 8076.399372 3637.327354 984.5628552 1324.147096 4285.183995 1732.505433 2234.207772 996.3374699 949.3999145 2330.808068 9903.331191 2047.120259 1656.08791 973.3501735 3197.188192 2249.730352 9159.117527 2524.300568 588.507398 2571.565041 1329.428803 L-Lysine 38059.89584 47886.56591 17548.82622 65742.69353 49734.95768 73540.79763 35478.30282 12031.89844 33876.68933 34841.2353 41541.64151 36787.10393 42612.50826 68039.042 38108.13217 12541.92331 58798.00841 48274.16595 29677.1899 35861.92029 47573.80273 44888.97533 20028.97686 35037.37452 38753.08936 16266.60069 39496.28072 42862.64866 53466.85284 90969.10545 38510.94699 34510.58359 73468.1092 63430.3921 52987.97102 36744.50756 91952.16916 47525.23474 34540.24532 24988.79002 53483.9388 40261.48399 27216.61623 20888.4335 29152.35592 48317.14572 53242.35237 20954.63397 24421.01949 23758.53688 20159.93771 17898.49151 148986.0268 34096.93879 22966.42992 28324.15957 28980.55433 Putrescine 5590.08175 6767.243156 5005.611596 4018.174974 4905.124709 4539.121435 3101.579852 2228.520092 1278.399651 1500.302082 1470.669833 1572.54025 1662.978162 1591.838194 1805.006518 837.5723555 1735.003615 1420.797406 755.9021387 463.626485 674.2557133 1337.786123 690.4105251 676.7276632 670.4629869 673.9791327 922.5949951 961.6986834 904.6613352 1292.194937 1055.806715 1234.336518 810.1644893 708.1541113 622.3420997 666.4284653 1057.811177 458.1242003 424.6248884 407.0642434 793.773443 717.3943861 529.9735366 508.5382991 696.6346919 763.1664131 666.330648 141.9831949 429.0574491 239.8232533 406.9583517 532.8790565 994.1236676 269.7469969 533.7562732 410.6907873 439.1683637 L-Carnitine hydrochloride 142279.4099 226832.9069 320336.4322 234342.4718 223988.6974 278741.7238 156016.842 275191.4036 94635.08238 183356.7107 125302.3509 146572.5496 153037.4457 171062.8878 180690.0019 178846.2307 241224.7783 85622.75105 71644.78505 43989.45094 231504.9445 87820.30088 78546.14997 127593.9533 160373.6837 105970.7533 356053.9388 111368.5214 128046.5634 168024.0417 51110.37281 135862.3646 123874.8949 214572.7994 347283.1266 101974.6339 299814.9402 199386.5913 94612.15721 43268.91509 55116.20695 98283.0848 100334.1904 63056.31237 110811.1595 113767.5263 210152.1762 56643.48773 70407.50244 109100.1536 27192.24134 53748.0718 114608.7418 67180.0667 109869.4675 222951.0334 58019.36434 Creatinine 113864.904 87437.36068 138221.3417 109009.8269 83308.92929 146590.1047 112889.0545 83516.79316 66453.44467 104131.0044 65053.1212 89550.31888 68740.0197 99267.71613 131512.0486 83994.84403 102721.4627 26142.00956 30278.0035 16920.99453 33386.83124 20494.73271 19664.66825 30388.55848 19770.28805 17125.3641 52333.91201 37345.64526 53992.59077 29022.93931 31117.87257 43111.4498 33902.56386 36564.09965 35286.3542 29020.72601 47299.54818 20294.86895 18674.41056 21402.42026 43485.4767 17984.0814 15283.04062 14985.76132 21279.38755 35877.6507 26930.75076 12833.93108 20844.81173 24975.23795 22608.65327 34573.85492 59617.99065 25270.2297 38441.37822 24507.23678 34334.47925 5-aminosalicylic acid 9068.034666 9937.331783 5970.36553 12319.58057 5462.283368 7014.073929 4880.808856 7119.909403 7606.741487 5870.850604 4703.888171 4541.092737 4702.905229 7586.840795 5953.745883 6359.125954 5546.992228 750.6457469 1421.565546 4108.662424 601.6667237 1722.058088 2877.127831 1271.387662 1488.927001 781.656425 4726.118456 1518.833541 5318.068737 5500.638481 2019.889943 4387.365682 4240.73073 2129.196377 3637.93336 2951.237651 7438.575805 2642.97865 330.221852 285.3603412 1103.61951 304.0076067 309.0693452 349.3557582 438.2478309 675.8984918 420.66142 1816.922577 1054.816742 975.484916 2237.136956 1804.415333 9115.564117 710.7315621 2212.893339 1341.475016 818.8573729 Hexanoylcarnitine 45055.49933 66750.67288 152830.9578 126000.3364 236837.2154 87796.39771 64266.98072 54237.49104 49502.62781 74822.06918 39980.68588 94623.0256 44803.57013 107462.2498 141870.5025 44921.95238 234182.8292 110859.2963 62125.90794 92347.55826 64658.58819 38743.14237 71746.38357 57903.24004 280027.333 79293.96877 104579.2942 96457.59897 238607.5991 142652.6477 177992.4758 295490.7043 51497.50584 166327.7013 113448.9874 64398.52284 127288.5649 58292.24726 50968.95704 53895.43806 58349.27986 61850.02631 46316.01664 98782.02699 85344.08227 80144.19017 56682.83701 26665.89611 49287.57767 96927.8602 55466.24443 105526.5898 1015890.145 37829.29714 569778.1985 76215.85519 40754.20174 Palmitoyl-l-carnitine 70036.76175 82930.30045 91115.09969 74780.77399 74345.21092 74340.03724 61882.54753 75998.96641 64722.84643 97834.65754 46045.04268 55980.8204 33776.57479 59184.10778 97239.67336 67472.77634 95403.52028 79386.18381 81775.15592 45615.48939 46513.96191 56314.08424 35175.85394 78733.52417 71973.62089 42402.25022 134831.5902 167054.7992 61399.21971 41518.92449 61543.75919 58590.59292 44401.05873 25336.82925 27652.87557 28983.15939 46809.39229 34394.21808 25068.99294 39163.47848 88260.26758 85943.34058 31589.74554 103083.6309 48738.97835 136059.9139 59788.27748 5299.587386 19939.26755 22069.77473 24430.98796 25095.28254 40705.78041 23634.20484 172568.4217 32942.10844 36428.62639 Acetylcarnitine 269852.6089 93712.99823 493613.3093 270101.9438 179943.9421 130946.5666 182393.7119 1625261.951 136846.2123 1056388.887 220200.5286 295116.2956 149144.5106 354902.5239 753648.7621 629961.3911 1019174.064 1046465.574 800188.5625 701250.2007 762047.0844 1123477.447 509540.5478 784685.6583 1523005.304 1086783.829 1741608.418 1128663.278 1370889.958 1287669.079 1849250.162 1402156.517 977454.631 1113732.215 838071.8058 671245.4041 1069308.076 1140528.148 555889.8986 727402.0416 654654.0884 937416.1037 731068.1509 919235.8902 1227953.805 1273336.177 1054815.306 439579.5378 564611.7908 1042627.332 540812.0859 595429.3202 1475931.545 388459.848 1408927.012 859559.7488 482570.4771 Adenosine 5'-monophosphate 2878.093781 4139.44051 4881.95347 5354.891444 3094.02911 2951.106531 2122.350583 3806.72051 2198.65972 2436.209098 1300.382037 2102.28888 1553.308912 1283.016073 2721.683156 1902.684064 2298.762104 1665.938782 2417.916703 1157.167026 773.4360069 917.4797478 763.9132081 2568.414564 1069.983311 1173.729883 1113.505522 4940.930679 928.4018043 844.907512 1386.590839 1005.962851 980.3639946 673.6293337 784.5447573 808.3825915 735.3786715 1249.096249 1245.696833 1411.961234 1271.335941 768.6815877 812.4202633 1249.329937 738.0268222 1405.139281 1489.717855 589.9681342 515.2802848 1836.015007 207.9660957 300.4391496 2604.181962 1266.789819 10305.42788 16412.08197 725.9510561 Choline 49022.89016 36085.30014 55168.2183 44386.13966 44943.89237 42776.27838 44509.35454 37277.35281 37708.48469 32460.31514 28907.04631 39603.67668 28362.95802 29416.93061 36969.92857 29993.7844 32707.74968 5214.272513 5111.217195 7899.524357 4399.728428 6385.985338 4246.8353 7091.358369 5519.482171 4083.93919 9329.828163 7142.678054 9338.977519 14056.55684 9101.451878 10087.59821 9401.156538 13019.00085 8533.819339 9290.668693 11092.0634 6687.602642 4859.95215 3433.735598 7384.303545 3731.057389 4937.34804 5921.365947 5512.512595 9626.903662 6100.290875 4387.499172 3401.289327 3257.211955 5187.202821 3525.829229 2480.079245 4404.115897 2744.616412 5406.374256 4246.96227 Creatine 162426.7693 214160.5909 163789.5541 288072.0825 261686.1846 195676.7997 111082.5426 177886.4544 236541.2531 179292.8333 110831.2361 146316.6622 140551.3688 170364.8557 144375.2719 166594.7911 182521.7858 103117.4293 93180.0776 130522.9547 51374.53751 88093.5068 208290.1573 53234.04956 68148.74312 57311.14503 158756.1348 119671.7933 152159.8549 145626.5658 55509.63668 91826.98566 114379.2662 64426.04604 110630.6095 79304.09316 172521.4884 189460.0884 37860.03194 26048.33874 93127.90199 31043.15752 22670.53045 28064.03701 32738.64796 86166.57527 58499.78143 131246.4815 54560.93397 56725.42261 65357.23966 44320.99564 471730.2973 79998.35798 116990.2462 86024.19434 87420.90752 Hypoxanthine 118875.225 51203.38137 86109.68361 187040.2684 60452.25927 80350.22375 59931.25323 168648.3242 37283.84404 417825.759 30264.01693 95711.62165 60991.76952 72528.61968 233031.5382 98301.76945 201128.7179 631.5345507 83691.53376 29256.96284 11045.39946 755.0376225 12119.49107 8680.473657 9104.810805 10942.78728 2442.826212 157119.9692 159863.7269 60627.1841 55571.74949 130299.2861 75939.91973 51332.61557 74339.1666 83391.98139 107266.8816 14959.2962 1583.800582 17650.08215 35378.86845 21923.94367 10111.88285 22191.46069 16840.11877 17748.98344 15756.29745 960.0075821 9921.964926 17115.74581 26508.97758 30654.4504 116444.0789 13839.0866 217698.4406 3109.608338 14540.56294 Spermidine 21755.12279 22897.0138 11526.38504 22382.20403 17931.10755 15355.3211 14980.06209 9604.284098 9963.787453 46503.65005 16299.16144 13246.22773 18536.57518 28392.98837 15153.18559 26390.39102 9349.9169 5025.652609 4503.435438 3969.593661 6064.68759 3524.385334 4003.847871 5088.111478 6336.75155 3911.206153 3651.061849 3920.435392 3065.279474 6986.264646 3859.590238 2124.394238 2528.490879 2373.211012 1887.453794 3243.319121 2777.506081 2217.608282 3207.853302 3634.201309 5027.283489 3896.244863 5573.499745 3058.121328 4394.689143 3775.775078 2935.44958 2632.577838 3346.602699 2488.899655 2857.994706 3972.958285 4529.273911 2163.860858 14122.26635 12310.28023 5018.939381 Inosine 25540.52534 19811.94465 9435.383099 34379.46184 6956.299853 16117.48872 29229.27169 8979.894759 871.5330811 19787.96847 2771.282918 21147.36753 14962.13984 39174.65718 30221.66873 4244.669233 15447.44444 66.44333906 3792.037784 1132.660101 92.77596008 6.803206425 174.0133928 101.7688589 88.55929861 448.1183573 23.45194859 7007.942966 26936.47218 3099.906631 8262.748229 30772.12599 4620.618334 5390.226516 2027.985894 1687.696416 6604.388825 113.569125 23.51949832 171.2067929 192.174116 120.886936 30.85136821 126.7796373 125.2044955 51.57166219 50.57144378 9.501299924 78.73374746 472.6984036 852.5622016 955.1992038 1400.81409 61.33133051 1524.466801 56.20313842 54.05458503 Cytosine 6223.651898 6463.677651 6040.107381 7636.020294 4193.379916 3281.891866 4118.010287 3121.826704 3079.518604 1375.760149 2178.577179 1887.926156 1911.846208 2354.539432 3383.071581 3797.291231 3982.877174 284.5493786 314.021879 357.027399 689.561339 146.402214 221.5228192 797.8720364 196.5472738 311.0559751 507.8895869 540.9222675 1467.748348 3339.331855 541.922633 862.199727 619.8087644 660.3268358 1090.048645 964.7059422 1150.32511 397.3091174 178.9574244 248.0513535 285.3285441 331.9805039 166.2555334 444.9407346 164.6668567 490.0825701 512.1627863 82.12664728 60.92406833 103.6050691 378.1735033 300.2550743 222.5365683 233.089822 1664.520655 6329.823489 3786.617272 Alanine 51535.64668 47036.54626 69282.44066 56848.44125 38712.78632 59820.35303 28755.57906 35403.81561 33165.43845 43057.80466 23656.51421 45555.455 37879.3455 34498.99243 36605.35471 37450.71062 42237.36954 6345.450533 9677.057891 10164.42964 12375.34079 8448.296219 9775.276003 9240.326491 4909.110966 5960.764646 21329.6288 14297.20572 17938.2089 14498.17134 9584.708919 10514.3387 17649.4363 12349.39885 16769.3535 16848.30444 21060.06594 17090.66058 6982.862245 5192.153745 12482.46548 7513.989174 6246.997159 8337.124396 6525.435557 14920.63587 11960.30064 7252.538838 7513.66482 5837.809517 6306.574448 5620.803825 48608.3101 8261.210097 15821.39963 6639.77488 7795.769227 Uracil 4576.781915 5107.155716 6856.729352 5560.387852 3365.589458 4290.873803 3526.573456 5536.599697 4924.146885 4605.027846 2754.725351 3731.591977 3022.95572 2627.26707 6438.975089 4167.951242 4523.705952 1157.168746 662.0733602 568.1073239 404.7434845 411.3297342 452.5691839 1334.110426 585.6434965 394.3946499 1315.777611 1139.008145 1417.632027 2681.369081 1001.845479 1609.225378 1660.774546 1154.671017 1917.741717 1245.384697 2516.878941 377.087864 485.3380042 465.3720404 587.3926873 667.1600473 592.3296323 987.0287969 846.6839973 1476.630296 965.7074364 644.8856253 680.0948668 662.3047097 479.2178096 773.0710525 176.607038 542.2114905 941.6196376 543.6917817 764.454198 Tryptophan 1646256.668 1733220.825 2407152.245 2637806.43 1151644.649 2486633.552 1961745.834 1435613.833 1673921.555 2490945.849 1401933.099 1964312.113 1308184.934 1672915.237 2204495.833 1469602.696 1184299.361 298373.6568 1480094.024 1362103.434 1165151.861 668983.0693 1275484.365 1211077.048 1012925.231 599788.2841 2068578.699 1549236.896 2719532.319 583237.9302 1003994.118 1550347.505 2051642.967 1417478.482 1588616.409 1424797.616 1741757.88 1536256.181 810849.9998 975787.1815 2184883.238 1842503.4 1449712.589 881269.4444 765398.1669 732834.8475 1650246.024 1145855.114 940914.8301 1017719.454 1340831.443 1142263.12 1511297.377 1588570.418 1297552.947 1705329.429 1223349.256 Phosphoenolpyruvic acid 7306.94819 6712.571223 2785.05265 7208.602998 7341.262281 7230.611115 6050.8104 2476.298104 5708.897572 5942.692075 9231.518998 5491.74415 6829.863615 7554.631343 5634.530819 1856.477323 8072.625091 6157.809364 3421.245836 5825.876427 5690.05701 7515.686933 2484.097984 2815.876645 5024.529243 2910.704009 7344.448763 2210.558933 7137.062525 8515.592133 4902.724306 4511.922466 11361.81469 7870.3462 11275.1104 6485.996171 9046.264662 7280.27173 5015.415259 3503.166848 7550.807242 4609.633578 3954.671415 2530.431101 4106.8747 5740.067393 6810.06849 2584.956137 3410.638393 4563.237983 5430.690511 4811.420929 29541.79829 4566.511223 4538.519606 4443.202552 5486.771166 Dehydrocholic acid 1200.541209 1269.013537 1582.783816 1589.875918 1182.708977 1971.41322 1913.848423 1348.629014 1449.867328 1901.971065 1796.314078 2578.682112 1790.274427 1455.852436 2085.61817 1431.991666 1941.392103 2267.149962 2241.887263 3521.566545 3835.609954 1673.667919 1988.295471 3763.573471 5659.860604 5075.927705 1769.356131 3265.501737 3727.619396 2614.716209 3332.492408 4750.490365 2435.588573 2294.703213 2050.383493 2521.983937 2484.09879 1951.553496 1587.853635 1531.170162 4063.075131 1879.573493 2449.67839 1401.751674 1591.198658 2263.837729 1256.120306 682.6271616 3868.470753 2174.110534 3045.265656 2981.354958 1660.444924 2307.128529 2695.806982 864.0628936 2813.144979 Stearic acid 8061.633454 5647.184057 6767.735435 5107.105247 8866.532096 7113.22491 5460.040478 8297.054428 4620.501149 6997.515282 3366.793509 7814.427613 6175.533885 6030.861462 5518.453236 5534.728195 7060.44189 175.8222935 204.3607611 193.8355603 184.4211324 191.9940413 133.1653761 220.7880119 157.5162312 83.5483094 339.1213773 345.9756548 425.5094361 147.5795049 147.9878352 99.25750684 162.9111958 187.8513847 201.4471638 232.1888644 494.7525667 408.3198992 125.2570945 186.6897895 323.9082397 164.6792218 162.0508818 358.0776611 411.6846924 459.4397862 202.7247118 88.78272409 131.9503769 228.0306268 135.4403422 105.5897513 160.606128 198.7791002 227.9507719 78.80516109 149.2529546 Aminoadipic acid 886.8102941 1184.448996 555.748475 1243.034863 1131.63194 1221.381946 893.44315 1287.666212 735.5978951 1522.491499 964.9614238 872.5492467 1093.974583 1197.684953 1786.96045 1620.23184 1460.317714 437.7951633 713.791245 1473.889428 753.5943098 249.6075952 520.4211811 403.003457 280.6189333 707.845619 545.2460539 1092.133533 891.6385618 549.6671109 438.3861507 516.5425253 1371.407408 525.5010819 1020.147739 635.5186026 918.8889855 548.6898847 502.6640541 388.2264937 1083.019052 487.8968761 519.860174 501.4483035 298.3487714 668.0371441 601.7355628 611.7987235 319.051684 1014.601367 1543.882378 912.0615693 610.8661173 727.9227596 505.496988 591.5248862 1145.792884 Norvaline 1518002.275 1052159.413 2817605.152 1718180.741 864835.5299 1270279.782 1212387.935 3077911.597 1442842.266 4361995.024 1192412.058 1863904.897 585135.713 951184.0801 2973185.894 3340539.39 1944815.808 1150601.218 1695107.866 1996835.449 1597737.206 1598847.976 1558599.02 1454350.151 1277910.478 1327297.937 2929424.744 2603335.564 2892417.065 2030514.32 1400289.086 1879235.81 2978191.486 2577933.358 2958837.432 2674177.671 2747767.599 2602824.723 1264225.698 1187085.257 1554871.15 1978336.568 1192929.192 1156971.573 1442289.288 1045321.611 1948130.912 1300550.145 1421813.658 1506012.517 1314960.82 1372982.258 1440898.256 1804044.048 1588381.657 1781354.533 1482531.143 Pyroglutamic acid 175359.9473 131456.7488 335959.4023 184257.116 174958.233 189790.5337 156542.3821 358807.6501 112520.1737 360444.9469 192436.8776 260649.7961 207942.4906 144501.6269 308871.0171 228731.7901 267862.5763 298680.5847 280627.0303 150499.6994 183467.0166 123988.8744 260799.5053 174960.1095 188662.3794 257059.4151 246485.6798 351009.747 350192.6732 659841.5329 455564.3403 125371.4336 216821.4145 599941.494 197428.8919 136487.7926 561943.7194 136606.5524 130075.5305 435942.3933 376726.5724 255619.7416 216414.2776 283255.8152 153297.6402 319062.7124 251255.8104 200503.7349 291626.6373 108621.3298 91694.95058 255972.8174 148866.0031 253009.8383 217651.0696 559531.4881 228094.3655 Pipecolic acid 144245.2635 114689.2604 319827.5131 160617.5796 139001.5305 158613.4356 117410.5698 358751.1041 104465.9722 323932.5628 199967.8021 204976.6546 215094.0426 125559.6102 249059.0715 164873.4622 163747.4362 248714.4344 213124.2992 171366.0821 194434.616 101680.7425 245347.6983 197273.3277 182033.9247 214800.8254 237165.1262 314732.1432 408667.2351 625917.7772 532290.1283 157207.2691 180897.6868 514237.7377 198237.3706 135642.9639 434597.0803 117902.0755 233903.2738 414415.8353 400689.2561 86506.07268 197875.0459 273183.384 182800.1991 263041.0204 263017.8331 225594.6117 288575.4215 111974.7729 101129.6965 224357.447 105822.5641 229701.4467 225200.7757 555829.0012 192756.9214 L-Glutamine 51910.19497 51940.24406 17549.38299 61871.68567 54581.4705 55018.24933 31956.998 17359.86571 25391.27767 43021.24566 44840.39413 43484.18359 37977.30792 50098.09385 36423.42356 10470.9386 59827.05148 43160.41398 28285.69154 35860.50277 51362.03832 41985.53248 20880.70653 39393.16563 33460.33703 17052.81092 34052.28028 41432.23265 45755.30788 62723.80635 32555.91244 29020.55674 66330.35167 65224.68247 54785.81818 41324.77736 91449.15348 40949.08433 41504.15267 33853.61399 49766.63623 30736.74999 29839.52341 17998.88288 32625.60675 57993.49185 47418.98215 22113.46041 24746.98524 25483.67057 24701.3963 22730.35782 145005.3202 43743.22756 30091.79366 31337.17862 37503.67314 L-Ornithine 17185.16568 11073.78565 9531.974287 12488.09437 6810.321622 10359.4661 7432.356071 11605.98802 5811.821973 20237.62181 7714.020658 13626.33525 16456.21157 16184.45244 22387.53611 14625.07665 12637.71119 3628.004644 4844.10833 8312.044145 2694.885346 3279.044834 910.2845989 3332.926183 1728.051328 2594.340163 3613.808052 7827.877701 10375.56406 2386.751051 2146.811187 4521.53214 9218.275407 4900.312396 4860.338162 4282.757231 4140.951801 4827.412386 4539.662934 2953.769837 5586.583567 6188.515477 3196.333041 2417.194375 2579.121319 4773.56359 5827.622894 1341.88699 4826.406381 3568.050713 4895.436237 8470.194824 33769.56824 5815.165075 5715.944388 4043.791899 5254.455644 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Polarity m/z RT Isoleucine Positive 132.18 2.54 Normetanephrine Positive 184.1 1.12 L-Kynurenine Positive 209.22 4.28 Trimethylamine N-oxide Positive 76.15 0.92 Guanidineacetic acid Positive 118.12 1.11 L-Cysteic acid Positive 170.17 0.87 L-Proline Positive 116.14 0.96 L-Histidine Positive 156.16 1.11 L-Methionine Positive 150.22 1.12 L-Leucine Positive 132.18 2.54 L-Threonine Positive 120.13 0.89 L-Phenylalanine Positive 166.2 4.5 L-Glutamate Positive 148.06 0.89 L-Valine Positive 118.09 1.1 Hippuric acid Positive 180.16 6.91 6-Aminocaproic acid Positive 132.11 0.96 Beta-Sitosterol Positive 415.72 13.03 Trans-4-Hydroxy-L-proline Positive 132.14 1.12 Indole-3-propionic acid Positive 190.22 11.25 Sarcosine Positive 90.06 0.88 Glycodeoxycholic acid Positive 450.32 12.13 L-Homoserine Positive 120.07 0.89 2-Aminoimidazole Positive 84.06 1.11 Acetylcholine Positive 147.13 0.97 L-Citrulline Positive 176.2 0.9 L-Homocysteine Positive 136.05 1.06 Betaine Positive 118.16 0.91 Indole-3-acetic acid Positive 176.1 9.9 Histamine Positive 112.09 0.73 L-Arginine Positive 175.21 0.86 L-Lysine Positive 147.2 0.87 Putrescine Positive 89.08 0.73 L-Carnitine hydrochloride Positive 162.1 0.91 Creatinine Positive 114.07 0.93 5-aminosalicylic acid Positive 154.15 0.95 Hexanoylcarnitine Positive 260.1 8.58 Palmitoyl-l-carnitine Positive 400.34 13.2 Acetylcarnitine Positive 204.21 1.11 Adenosine 5'-monophosphate Positive 348.07 1.11 Choline Positive 105.1 0.88 Creatine Positive 132.08 0.95 Hypoxanthine Positive 137 1.11 Spermidine Positive 146.17 0.73 Inosine Positive 269.09 3.14 Cytosine Positive 112.05 0.73 Alanine Positive 90.1 0.88 Uracil Positive 113.1 1.13 Tryptophan Positive 205.1 5.89 Phosphoenolpyruvic acid Positive 168.99 0.87 Dehydrocholic acid Positive 403.25 11.94 Stearic acid Positive 285.28 13.91 Aminoadipic acid Positive 162.08 0.98 Norvaline Positive 118.09 1.1 Pyroglutamic acid Positive 130.05 1.11 Pipecolic acid Positive 130.09 1.11 L-Glutamine Positive 147.08 0.88 L-Ornithine Positive 133.1 0.76 METABOLITES_END #END