#METABOLOMICS WORKBENCH Lu_Group_20220310_004807_mwtab.txt DATATRACK_ID:3123 STUDY_ID:ST002100 ANALYSIS_ID:AN003433 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 NEGATIVE 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 Citrate 924.3839564 461.8869405 307.6491405 475.1005286 338.9017244 229.8036779 269.7262642 1368.703085 69.39708175 1617.32006 1320.806409 970.4022793 1348.504635 2823.911826 1029.565354 2558.415308 3459.837327 7294.759926 4012.951861 9070.002464 6132.688266 4132.678941 2732.874967 1653.156004 8704.973467 10457.75265 4667.893669 11085.09133 10795.86184 1661.427753 2163.190961 4800.056113 2787.189339 3393.820916 1791.429586 597.3132863 2940.395249 3638.935039 9240.967379 8462.503951 10070.3879 7996.779718 18895.33779 8060.379693 13717.71225 7927.771497 14267.52684 8180.400422 4945.568078 11182.76706 9294.332216 17125.23008 14797.18411 15189.2788 2427.726918 9408.230725 17035.70041 Taurochenodeoxycholic acid 23.48135662 534.169472 123.5926467 155.5656157 12.04461067 67.23601878 70.11270936 249.9199286 74.74608443 49.45028624 30.4508666 155.6213277 11.01303242 55.42365463 70.39169315 91.14690879 314.4153029 8452.983472 15922.05641 1064.274201 532.5964446 17637.09897 1571.38019 527.7721938 10570.83681 13643.81548 78.21389867 22769.00459 36023.59864 431.5238029 31292.28938 3222.955003 64.91658768 13768.73967 745.7846366 1803.039069 516.0870892 1810.048218 5534.855876 7890.679895 9769.724679 7907.698792 17959.82367 13958.24324 14505.72104 1061.135523 8522.339478 5763.60161 8224.62662 349.1137949 1104.217478 4313.003324 2098.694776 5792.351316 934.4156109 122.7689337 3109.988251 Glycocholic acid 513.3064119 10975.68047 575.7322132 1125.254985 172.2445226 718.7202448 904.7395136 1333.204652 1702.574165 151.9693136 107.6740531 4842.290852 143.5074409 558.7792763 1285.659281 484.2055393 1096.288378 60734.08527 55510.24019 16031.87739 2351.085565 60654.79216 37048.91071 8729.39199 46554.83561 29053.46761 1136.314658 100592.6659 25108.27841 11103.09704 12608.87213 9671.792295 326.3956948 64483.59528 2596.3499 8813.300345 6243.3685 16893.96812 28307.69001 10135.37568 11979.24533 17681.61232 27071.90256 8220.439037 17078.02026 2121.760305 22266.60019 25230.71433 41594.66956 1976.904448 3628.727883 16012.45795 15755.87228 27626.68543 5325.479875 369.8920442 5584.975791 Taurodeoxycholic acid 120.4525116 534.169472 123.5926467 155.5656157 38.82601178 104.565229 70.11270936 249.9199286 74.74608443 49.45028624 30.4508666 311.0463327 52.11529698 61.3971455 208.4939566 91.14690879 314.4153029 8452.983472 15922.05641 1060.394995 535.3754451 17637.09897 1572.782653 525.1077266 10570.83681 13643.81548 78.21389867 22769.00459 36023.59864 431.5238029 31292.28938 3222.955003 64.91658768 13768.73967 745.7846366 1803.039069 516.0870892 1808.320254 5524.52965 7890.679895 9769.724679 7907.698792 17959.82367 13958.24324 14505.72104 1061.135523 8522.339478 5763.60161 8233.426753 348.5753501 1104.217478 4313.003324 2098.694776 5792.351316 969.6393284 122.7689337 3109.988251 Glycochenodeoxycholic acid 250.614279 6917.164374 613.9307013 1043.214465 65.32296353 920.3682343 989.8608217 1274.698895 1022.08787 205.6772871 240.7129416 1713.009655 104.1354024 605.9122914 951.1825486 545.809657 1212.886253 11434.64863 16522.98336 1679.210329 1306.864131 12612.80421 4857.95423 1357.651994 8284.812928 4459.234541 784.7285637 21267.35544 23925.53509 1138.552907 26736.27498 1984.851371 730.6924047 8545.452941 1534.534653 2292.161888 2155.046488 3549.855627 4951.807477 6814.997369 12508.96053 10498.594 12865.83979 14564.22976 11715.60981 916.5973602 8653.87917 3232.142531 7818.729476 683.5893796 1103.598394 4164.973464 2894.83225 6955.804343 1279.896499 509.5267064 3598.360954 L-Lactate 36199.32311 28363.0936 26518.64646 34635.62747 25288.12786 27449.00401 24679.24011 20654.83066 25235.33114 33189.16985 18842.37298 25385.42641 27174.20635 26752.04906 31192.80701 24469.50577 31947.95619 5123.97597 11148.85535 6338.680782 8160.756308 6344.711907 3809.502136 11320.77738 5408.231261 5097.324258 18015.86195 18503.26209 16519.32804 11534.58539 8326.4269 8798.776112 10782.17165 12518.32703 10664.26853 10123.54093 12471.59116 7469.670714 6208.756918 4434.713498 8316.270997 6725.339594 6416.054667 7621.723295 6877.484734 11393.97103 7898.078002 2997.139751 4876.647457 6619.168693 6000.249839 7305.697409 17762.17294 3515.961201 16500.9652 4812.842257 5993.068223 Oxalic acid 4814.601025 3568.537348 3975.621626 4536.382338 3760.424698 4780.504077 3295.585049 2871.858286 4167.175278 5039.596738 2433.802874 3620.401115 4137.23391 3977.264052 4624.850511 3488.460698 4015.012837 666.9509443 1374.565427 900.3324905 1056.557462 893.374242 1165.005811 1609.046793 869.2343485 606.3042191 3425.235388 2546.506271 2221.111099 1668.562791 1203.214126 1170.68435 1649.705109 1563.010981 1420.553103 1773.629563 1868.361103 1181.044729 900.4336883 654.5981196 1045.496002 875.4301472 725.8562657 1159.255216 828.6541687 1503.348702 1073.160866 393.2480351 866.1021182 1005.509416 834.836536 1036.716843 2628.055219 834.3571958 2470.712704 593.0121535 917.2852374 Azelaic acid 1090.330654 850.1814992 728.4419021 794.2655272 801.8293084 697.6366067 584.3741023 590.2045808 661.2680598 653.8805877 548.1480659 574.0707523 599.7062069 697.4376758 583.7956351 585.4578196 716.408775 14117.06883 18436.42783 441.978704 15298.21333 29126.13832 16556.86286 28014.05566 8453.35536 12892.91073 30823.56049 25375.14889 702.7904841 349.1778539 384.2303942 1410.532985 319.2759762 380.4076742 392.831044 363.4418468 475.3865003 12595.25496 30057.58014 7577.612403 10952.80868 16918.0919 5798.987598 8193.032998 7824.669187 21552.15594 12287.38201 11749.14116 15994.11881 60427.0967 328.6759236 257.4811216 32333.98158 23860.29618 44798.29181 1095.693657 10064.20985 Isocitric acid 610.2433443 416.7819426 206.6414686 293.8976122 331.1505867 98.22114381 371.2782828 1346.689458 166.6051788 1667.468732 1255.50125 824.6591311 1605.259257 1999.003794 1373.942922 1536.913116 2754.303677 6575.661291 4125.171925 10384.17021 6653.006494 4747.58432 2736.414524 4976.763137 7209.216786 11039.43498 4482.412448 6290.686185 9149.859876 1470.441275 2567.903289 3976.613512 3586.188526 3004.402315 1788.278847 712.7863631 2598.610677 2463.738714 6724.026139 8152.593992 7553.654018 8777.363095 14789.05105 10138.09976 13306.46876 6091.260997 10130.28807 8468.277645 5753.940102 9968.917484 9389.059268 15702.04655 12026.0451 13946.07697 4202.592546 8935.360159 21239.68515 D-Fructose 2806.861632 2186.243359 2385.529515 3118.16566 2574.106563 3171.329964 2546.231537 2191.302746 2402.448936 3951.947305 2980.46274 3055.235571 4947.776809 4068.701425 4775.799259 2864.022591 4932.780272 477.0733923 1739.754381 989.236961 1194.378353 884.332383 1254.719355 1101.315033 788.9621368 730.3093459 3658.328797 3116.842605 3154.407292 1410.479005 1405.109573 1547.84597 1876.31221 1961.004115 1414.915777 1458.895923 1677.815365 983.4276715 952.8471732 559.3904615 1158.32063 713.8142939 630.3523172 919.928026 829.0539768 1360.037993 926.6371524 500.4475081 769.6188256 909.8990259 815.4573382 1070.770831 5170.020086 885.629586 4446.409293 615.8183911 601.1317792 Glucose 3791.277598 2876.463819 3523.477319 4463.87761 3182.131525 3908.172682 2598.646609 2638.082782 3781.929075 5751.041694 4255.93017 4598.3696 4580.743542 5112.799085 6922.90164 3802.432391 5455.1022 565.5942572 2092.207336 1445.612088 1669.85334 1377.976068 1973.622639 2255.001029 1026.671078 965.9233099 5506.505414 4106.0763 3201.104445 2211.094147 1604.412402 1793.76897 1769.038576 2901.707614 1718.591679 2194.293747 2353.999958 1152.076509 1276.587248 738.5396486 1525.775489 866.1036215 1047.840558 1199.718144 865.1726081 1975.22588 1455.637601 568.6950241 996.9372258 1305.132408 1280.682383 1422.580397 7618.101315 1439.547532 5692.753924 888.234173 916.2844807 Docosahexaenoic acid 3364.782175 3152.833201 5045.355837 4585.399697 3333.531954 3807.012072 1763.807052 3074.741475 2059.803281 3511.373872 2030.738259 3069.172325 1693.348133 1989.176774 2380.248609 3495.194545 2952.043068 1072.314786 871.7671036 842.8359042 540.6182779 1274.603486 284.9085056 1007.446601 796.7557905 896.3536044 946.4148287 1552.342503 1112.977022 1155.782951 1169.967796 995.6589272 593.8604821 582.3533122 1083.724729 1109.039061 1027.420955 1202.374848 555.0513202 549.2082338 1248.046232 967.9817556 760.4801465 1068.818876 1076.799662 2277.995523 806.7177692 512.8856546 597.8820731 779.8992507 461.8974527 365.6268653 171.5893419 401.5270346 1207.363248 394.5027662 887.3725112 Phenyllactic acid 1299.49676 1154.328838 1437.400706 1010.271858 494.6713606 1601.600926 705.9072327 527.3254582 634.613932 1767.393964 821.3091764 1497.263408 610.8857749 978.5574133 1012.972585 1007.320191 676.2272318 786.6128634 1404.066136 521.2469081 622.4055425 601.5961417 1194.26579 295.6176547 711.9370546 705.0109845 1739.814916 2003.614473 1557.164386 380.5595666 4072.420775 988.7980863 613.7494496 2579.512402 437.7885055 517.424823 489.4390153 458.9404427 388.8404558 1166.558653 3172.512173 692.0651879 2170.924532 2114.627554 2218.692967 324.0208262 974.7488164 258.9372749 680.6087221 757.7984633 863.609167 1718.122802 21988.70082 821.826248 1171.149132 343.3963637 1737.47771 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Polarity m/z RT Citrate Negative 191.11 1.11 Taurochenodeoxycholic acid Negative 498.29 12.19 Glycocholic acid Negative 464.3 12.1 Taurodeoxycholic acid Negative 498.29 12.19 Glycochenodeoxycholic acid Negative 448.3 12.64 L-Lactate Negative 89.02 1.12 Oxalic acid Negative 89 1.12 Azelaic acid Negative 187.1 9.66 Isocitric acid Negative 191.02 1.11 D-Fructose Negative 179.05 1.12 Glucose Negative 179.05 1.12 Docosahexaenoic acid Negative 327.23 14.87 Phenyllactic acid Negative 165.05 8.39 METABOLITES_END #END