#METABOLOMICS WORKBENCH Lu_Group_20220309_205810_mwtab.txt DATATRACK_ID:3121 STUDY_ID:ST002098 ANALYSIS_ID:AN003429 PROJECT_ID:PR001330 VERSION 1 CREATED_ON March 10, 2022, 7:02 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 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 (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 Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - 20210323-C-1 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-C-2 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-C-4 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-C-5 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-C-7 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-C-8 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-AL-2 Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210323-AL-3 Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210323-AL-5 Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210323-AL-6 Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210323-AL-7 Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210323-AL-8 Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210323-AH-3 Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210323-AH-4 Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210323-AH-5 Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210323-AH-6 Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210323-AH-7 Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210323-AH-8 Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210323-CL-1 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-CL-2 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-CL-3 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-CL-4 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-CL-5 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-CL-6 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-CM-1 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-CM-2 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-CM-3 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-CM-4 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-CM-5 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-CM-6 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-CH-1 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-CH-2 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-CH-3 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-CH-4 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-CH-6 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210323-CH-7 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) #COLLECTION CO:COLLECTION_SUMMARY Animals were killed at 24h post the last CCl4 treatment and the serum samples CO:COLLECTION_SUMMARY were harvested for further assays. CO:SAMPLE_TYPE Serum #TREATMENT TR:TREATMENT_SUMMARY Prior to experimental, animals were acclimatized breeding to laboratory TR:TREATMENT_SUMMARY conditions for 1 week. The mice were randomly allocated into 6 groups (n=8 TR:TREATMENT_SUMMARY each), as follows: a control group (C); two acute hepatitis groups, low and high TR:TREATMENT_SUMMARY concentrations (AL/ AH); three chronic hepatitis groups, low, middle and high TR:TREATMENT_SUMMARY concentration (CL/ CM/ CH). Mice in chronic groups were treated 3 times per week TR:TREATMENT_SUMMARY with 4 consecutive respectively intraperitoneal (i.p) injection with 1% / 5% / TR:TREATMENT_SUMMARY 10% CCl4 (10 mL/kg, dissolved in olive oil). However, in the acute groups, mice TR:TREATMENT_SUMMARY were only intraperitoneally (i.p) injected with 1% / 5% CCl4 (10 mL/kg, TR:TREATMENT_SUMMARY dissolved in olive oil) at the 12th injection. During the previous 11 times they TR:TREATMENT_SUMMARY were treated the same as the healthy controls with an equal volume of olive oil. TR:TREATMENT_SUMMARY Animals were killed at 24h post the last CCl4 treatment and serum, stool and TR:TREATMENT_SUMMARY liver tissue samples were harvested for further assays. #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 20210323-C-1 20210323-C-2 20210323-C-4 20210323-C-5 20210323-C-7 20210323-C-8 20210323-AL-2 20210323-AL-3 20210323-AL-5 20210323-AL-6 20210323-AL-7 20210323-AL-8 20210323-AH-3 20210323-AH-4 20210323-AH-5 20210323-AH-6 20210323-AH-7 20210323-AH-8 20210323-CL-1 20210323-CL-2 20210323-CL-3 20210323-CL-4 20210323-CL-5 20210323-CL-6 20210323-CM-1 20210323-CM-2 20210323-CM-3 20210323-CM-4 20210323-CM-5 20210323-CM-6 20210323-CH-1 20210323-CH-2 20210323-CH-3 20210323-CH-4 20210323-CH-6 20210323-CH-7 Factors Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) Citrate 192292.5253 118160.1673 107310.8009 17378.78884 39446.25508 84670.56485 81107.4082 13656.59023 499042.858 22462.63432 39209.13751 29179.88034 106446.389 246172.8164 52404.48 113242.7257 14968.5223 12678.00423 130393.0208 104462.984 126423.4496 84292.23067 150616.5544 38655.29915 65256.63038 69965.94771 94511.89096 196399.4212 43515.90775 551161.5386 59428.46724 89973.46662 149439.1238 167793.8623 186760.4581 292809.1176 Isocitric acid 178815.7549 91187.58768 96342.54997 23548.63535 36314.7504 53164.60295 46722.82852 12289.31844 422302.2866 26891.38538 27274.60783 24334.8625 91457.52219 227908.3341 52337.58422 58264.7356 13108.44979 6552.888929 92700.05316 83467.73683 108328.8658 117080.1865 101938.9417 20803.81905 80197.84673 57372.23541 83701.64479 176848.5395 52422.95692 596209.15 44782.68875 83992.56096 148456.108 108612.1633 159154.4687 264571.3763 Taurochenodeoxycholic acid 2198.020622 2617.025455 2329.291986 2953.925196 1984.597353 4051.032035 18661.72995 43301.67493 51904.28437 14993.91634 10176.91584 24215.66078 16405.94336 36469.05563 34573.27642 19042.76323 15947.37719 15288.478 5427.873731 48503.83938 3584.282723 4843.565502 2832.242289 5295.381392 16051.20613 7826.669749 9114.906831 34020.58117 6061.353777 399.1875479 4391.428785 8209.918224 7264.731948 17507.75437 5233.031985 3014.746167 P-Coumaric acid 32094.91171 10909.04469 13697.00333 7554.213078 9574.159659 12280.2012 15939.14402 24938.06921 16416.41966 27851.21471 13162.21367 17184.60112 40120.51531 13968.89126 8050.82042 5564.496258 33241.6453 10569.86442 74529.87665 15311.06007 53117.84967 16636.37178 36228.17388 15939.37179 42043.13826 101674.2313 65123.38782 81136.89192 60923.68143 5538.990617 68350.24113 103268.2679 66928.67313 73771.83752 85581.1241 126201.8616 Taurodeoxycholic acid 2215.746586 2617.025455 2329.291986 2953.437274 1984.597353 4076.934208 18661.72995 43301.67493 51858.18012 14993.91634 10172.7895 24215.66078 16405.94336 35496.48507 34570.5818 19044.38847 16403.97268 15288.478 5427.873731 48503.83938 3481.884398 4843.565502 2832.242289 5295.381392 16051.20613 7813.191425 9114.906831 34020.58117 6061.353777 399.1875479 4413.025478 8179.099653 6922.695644 17486.69067 5261.092812 2776.111003 L-Lactate 228290.6658 199771.4115 166466.9884 142916.577 159347.3657 171775.8808 294948.6191 212784.1006 293130.4748 236640.727 261239.6535 198021.6898 269504.0803 263226.1974 246048.767 279484.0395 205052.215 231583.0184 208553.3612 198606.1764 212386.6042 182997.4308 187148.7617 165005.6269 195162.96 201218.329 145603.5231 173979.2224 143924.3475 149743.9004 180575.2185 196311.1188 202058.3264 208829.0772 177377.3888 210249.65 Pyruvate 4339.721191 4704.739538 3978.65677 3183.490373 3793.328181 4355.505376 4358.358776 3191.094718 4755.601098 3545.679987 3512.166475 3220.718769 3941.083397 4657.734233 2198.451724 3852.067195 3235.728416 4098.742472 5226.545808 5787.385628 5729.406161 5070.741475 4812.37919 4913.562243 3218.954269 4443.42832 3619.00663 5590.741164 3794.03413 4222.707222 3634.911604 3137.697804 4277.853939 4281.302116 4262.861661 4477.042 2-Ketoglutaric acid 7780.676938 5577.253683 5889.131481 3200.471427 4607.369194 7218.106782 14434.5348 6946.567587 15818.62399 8119.104002 9744.548339 11064.10434 11632.51619 25174.21827 8181.163544 18696.44463 6579.957987 4974.302008 15489.44933 12544.14479 14770.22604 10761.9161 13736.73964 6960.762802 13679.84425 19604.99632 14433.91838 17125.38377 9412.532671 10834.14702 20042.773 17203.99145 20694.47414 24569.60404 17384.92337 29334.60358 Deoxycholic acid 300.2088779 701.2940497 939.976563 107.319466 515.7782457 1165.693293 762.8957893 1044.184796 3271.242409 1579.475666 2290.814162 1556.188999 765.3647408 1410.295652 656.1621607 756.996018 421.8714034 1129.62383 641.0939081 9249.396105 956.22493 3074.427264 1357.44102 2981.747128 3654.369704 3654.053528 2085.614487 5695.596746 1855.228344 300.7956193 191.5494246 218.8778062 585.5727476 404.1005793 635.1126626 695.1679252 Oxalic acid 33074.98978 30607.10416 25780.93861 20423.28139 24524.26245 28121.08717 43248.81982 31310.35865 43809.9745 34931.96634 36416.93413 28831.85155 41231.35437 42357.81187 33639.93324 46527.59146 30146.10583 34785.19009 32153.19146 31168.08339 31715.58519 26410.78537 29471.87104 24046.22943 30489.92011 32618.50945 22676.6626 24926.92665 22493.16697 22930.39356 27401.56172 31961.03307 29675.77517 32005.54396 25306.32018 31845.0087 Malonic acid 38098.01968 40189.50163 16342.94755 32440.60658 21781.36339 22229.32937 24309.24369 15151.09585 23839.44564 18389.61671 19028.86184 19468.26671 23685.64544 23197.35334 20460.9892 15185.15512 15980.7111 15954.66392 48994.27804 22384.16197 28687.91863 16550.50289 21819.64261 14806.79998 18597.60281 21490.33268 23758.76752 22921.89481 46510.43132 59934.16673 25285.5617 13551.82398 10745.87602 15138.50782 17175.71556 25455.2866 Azelaic acid 13145.68813 8131.061998 8087.879764 5837.097179 6606.858459 7660.174439 5122.95004 3153.743722 12323.55562 3870.91803 4472.818704 3706.180194 4376.795554 5329.776073 4263.720332 4509.719707 3634.388361 3372.949642 6634.135013 8686.646456 6142.618298 6175.58549 5145.243917 3992.433363 5852.713559 5335.647093 4988.772184 10712.03251 6302.405383 9746.113839 4043.862041 6523.908935 4466.888153 4120.064971 6214.260776 8434.932245 N-Acetyl-L-tryptophan 13252.56627 14321.4475 10868.85625 5146.122807 8289.467743 9890.101912 14416.74207 8282.059906 35174.78619 18389.06849 15173.15804 13426.09222 9401.919783 17699.20339 8082.601664 9741.260941 8179.554383 9730.436454 16931.39792 12659.45404 21248.23498 14392.61783 11525.76958 7823.876746 19193.34918 14181.44729 9749.571893 11163.09586 4689.393735 4411.997485 9402.340876 16135.98274 30730.70592 26298.43943 13709.72703 12652.294 Allantoin 4310.193859 3650.260237 3109.455971 2962.406597 3672.726867 4945.139989 10279.5567 7666.652738 6327.183611 14011.1379 8562.076727 10679.06986 7694.124119 7185.268466 8930.276781 11828.51668 9093.13525 10788.99124 3784.73003 3315.47149 4043.396371 3160.290143 4517.289193 4788.048669 7231.939863 5641.903662 6347.558874 4673.383819 2861.549833 2951.715877 13333.10374 9053.72523 6667.247767 6985.642775 7808.957567 7159.665765 Indoxyl sulfate 68903.07616 62005.51711 73778.91256 48157.14822 50301.64205 106165.9912 46789.78722 48447.2592 55643.41183 41808.99177 77057.66445 57656.98355 41723.80533 41915.77712 36357.59349 43952.07057 25206.75945 40085.2661 28023.13762 34219.76492 23863.40335 63619.18551 75984.7259 92242.7727 23298.9701 34990.0499 25035.60397 44120.96552 49366.2507 54103.99134 38665.3266 30752.76065 56109.65011 25223.91553 39715.34281 45617.2802 Malic acid 57377.33359 37603.57768 33322.24517 11124.93005 16245.7433 19144.89342 50091.12565 22305.75699 88825.56134 34278.76158 31429.18257 24701.56013 57966.07775 98455.22772 48452.06982 55579.0684 20514.35336 19171.5412 36766.68215 34770.23167 36835.0614 27313.23996 32383.59038 21107.04325 47434.65548 40826.03313 34355.56229 31168.63879 18115.40031 52791.86903 46455.87242 49712.35843 45257.68437 46179.79109 50047.82675 61164.44115 D-Fructose 14789.38598 12881.51959 17742.88661 12922.0204 14042.89753 18383.84249 25116.7809 18428.52099 25495.91501 18961.18855 21153.57963 18003.44119 29416.57314 27436.89444 30576.25331 36205.24168 19610.17257 23212.39843 31867.22604 28542.57365 32213.4022 24872.18288 22378.01165 26365.99312 32971.29478 31745.21178 18084.76483 24837.85911 18119.90115 19774.54067 34020.8793 28344.93747 32706.39827 33328.15675 24858.3689 31041.04311 Succinic acid 7131.292946 2871.383015 2429.103615 1068.766518 2505.477939 2613.016788 3336.167985 1628.871288 5539.249036 2012.82838 3158.228512 2049.892536 2795.004935 4181.681789 2598.060431 5525.252151 1282.89239 1056.028502 5662.683087 2617.501373 4645.176516 3430.605262 3687.901623 2577.356947 3386.977066 3220.492336 2155.87506 2936.41471 1880.713508 4462.767623 2399.072255 3080.773961 4123.793064 4732.879899 4401.330659 6314.279389 Glucose 27363.33975 27903.61951 26821.80724 19440.37138 18365.20195 27118.81674 43561.64997 32537.20814 51600.63824 37480.74082 36778.57164 27194.52739 52824.73273 45148.94038 40126.60487 43189.24105 31095.17381 38421.8957 49541.36524 41372.53057 46537.96796 35915.59107 34008.6172 23731.71502 54768.0933 45613.2383 30978.26657 33822.7311 24401.68882 27782.43262 33745.64165 45744.30211 42711.27702 45187.34049 32304.02421 41976.32261 2-hydroxy-2-phenylpropanoic acid 29132.46853 26378.97194 26636.09713 37134.81538 41076.0636 47536.99564 50801.88966 41838.13531 35896.85717 49671.70451 50417.43511 48896.61656 38949.48133 38464.4843 40153.18329 48465.71807 37144.12682 50307.53884 20222.00916 18138.84358 18433.15304 18003.17734 29950.28969 34747.24474 18381.7963 19682.33461 18793.63047 17050.4329 20334.9115 21571.05911 23495.92826 21030.6801 17045.53429 16752.13422 16807.35211 18792.19567 3-Hydroxyphenylpropionic acid 29508.33996 25687.71394 27003.67849 35747.71093 40531.8087 46359.3364 53178.23943 42717.34103 36339.8708 49836.64914 48548.48307 47700.23579 38207.13671 38433.68826 39899.29902 47054.86145 37770.05695 50012.6221 19750.28021 18963.34977 18321.17317 18597.90314 30593.78998 35653.95173 18519.88593 20048.83355 18591.52336 16987.99911 20699.05401 20992.8661 24301.85894 20749.64896 16508.14483 17725.79051 17064.83135 18937.46391 Docosahexaenoic acid 16908.55061 10318.01431 9288.369097 14973.43407 14341.84743 16281.95108 23311.53288 17033.79752 9353.498751 17475.90988 17619.1007 17969.38688 10685.48839 10264.42308 12990.61157 17322.46402 13411.5276 17416.48823 6594.653331 7530.624677 6164.291157 7446.408376 11035.78128 14721.01372 6507.597813 7587.805995 6824.162225 6995.526885 7470.953949 3352.491854 8673.465044 8452.494156 5505.496968 6455.185881 5845.798675 5482.833215 Phenyllactic acid 6439.157618 6060.065834 6255.995994 4233.785732 4139.360107 6040.386951 7976.05537 4915.800974 8881.116562 5296.554615 5891.9318 5072.665256 4727.733679 4510.439248 4595.878514 3423.210532 2821.54234 3664.349945 3739.031757 5247.287969 5302.984946 10240.22163 4886.651924 5125.155765 8801.358703 6690.937964 4195.448474 7358.111935 2775.01275 7535.140098 3523.667458 4926.46176 18848.5172 7391.958193 6260.845568 6177.426826 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Polarity m/z RT Citrate Negative 191.11 1.51 Isocitric acid Negative 191.02 1.43 Taurochenodeoxycholic acid Negative 498.29 11.92 P-Coumaric acid Negative 163.04 8.92 Taurodeoxycholic acid Negative 498.29 13.12 L-Lactate Negative 89.02 1.43 Pyruvate Negative 87.01 2.33 2-Ketoglutaric acid Negative 145.09 2.27 Deoxycholic acid Negative 391.3 12.47 Oxalic acid Negative 89 1.38 Malonic acid Negative 103 0.85 Azelaic acid Negative 187.1 9.62 N-Acetyl-L-tryptophan Negative 245.09 10.29 Allantoin Negative 157.03 0.96 Indoxyl sulfate Negative 212 7.66 Malic acid Negative 133.01 1.29 D-Fructose Negative 179.05 2.35 Succinic acid Negative 117.02 2.94 Glucose Negative 179.05 1.92 2-hydroxy-2-phenylpropanoic acid Negative 165.05 7.06 3-Hydroxyphenylpropionic acid Negative 165.05 7.05 Docosahexaenoic acid Negative 327.23 14.27 Phenyllactic acid Negative 165.05 8.55 METABOLITES_END #END