#METABOLOMICS WORKBENCH Lu_Group_20220309_191927 DATATRACK_ID:3120 STUDY_ID:ST002097 ANALYSIS_ID:AN003427 PROJECT_ID:PR001330 VERSION 1 CREATED_ON March 10, 2022, 7:01 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 liver 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 (Liver 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 - 20210522-C-3 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-C-4 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-C-5 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-C-6 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-C-7 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-C-8 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-AL-1-0524 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 - 20210522-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 - 20210522-AL-4 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 - 20210522-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 - 20210522-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 - 20210522-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 - 20210522-AH-1 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 - 20210522-AH-2 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 - 20210522-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 - 20210522-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 - 20210522-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 - 20210522-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 - 20210522-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 - 20210522-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 - 20210522-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 - 20210522-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 - 20210522-CL-7 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-CL-8 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-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 - 20210522-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 - 20210522-CM-3-2 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-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 - 20210522-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 - 20210522-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 - 20210522-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 - 20210522-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 - 20210522-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 - 20210522-CH-5 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-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 - 20210522-CH-8 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 liver tissue CO:COLLECTION_SUMMARY samples were harvested for further assays. CO:SAMPLE_TYPE Liver #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 100-130 mg liver tissue samples were weighted, 1.2 mL of 80% ice-cold aqueous SP:SAMPLEPREP_SUMMARY methanol, which contains 0.001 mg/mL internal standard, and approximately 1 g of SP:SAMPLEPREP_SUMMARY glass beads (1.0 mm i.d.) was added into a 2 mL screw-cap plastic microvial. The SP:SAMPLEPREP_SUMMARY Mini-BeadBeater-16 (Biospec Products, USA) was used for tissue disruption. SP:SAMPLEPREP_SUMMARY Samples were homogenized 3 times for 2 min each, with cooling procedure in SP:SAMPLEPREP_SUMMARY between, centrifuged at 20,000 g for 10 min at 4 °C, and the supernatants were SP:SAMPLEPREP_SUMMARY mixed with 800 μL of ice-cold acetonitrile and centrifuged again for protein SP:SAMPLEPREP_SUMMARY precipitation. The supernatant was filtered through a 0.22 µm organic phase SP:SAMPLEPREP_SUMMARY membrane, blown dry in nitrogen, reconstituted in 100 µL of water and SP:SAMPLEPREP_SUMMARY transferred to vials for metabolomics assay. #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 20210522-C-3 20210522-C-4 20210522-C-5 20210522-C-6 20210522-C-7 20210522-C-8 20210522-AL-1-0524 20210522-AL-2 20210522-AL-4 20210522-AL-5 20210522-AL-6 20210522-AL-7 20210522-AH-1 20210522-AH-2 20210522-AH-3 20210522-AH-5 20210522-AH-6 20210522-AH-8 20210522-CL-1 20210522-CL-3 20210522-CL-5 20210522-CL-6 20210522-CL-7 20210522-CL-8 20210522-CM-1 20210522-CM-2 20210522-CM-3-2 20210522-CM-4 20210522-CM-5 20210522-CM-6 20210522-CH-2 20210522-CH-3 20210522-CH-4 20210522-CH-5 20210522-CH-6 20210522-CH-8 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 116.5454522 138.7487912 161.4963107 53.68644585 123.1576896 132.7734927 109.2126469 278.6040012 233.4652793 263.0712205 192.8029041 245.777588 204.2574328 202.7889277 217.6899589 494.6144234 513.4307033 576.8883182 170.4760867 161.5975814 186.4570863 173.1329082 210.5614275 167.9590502 167.6351348 217.3808627 189.0428373 211.001094 265.6897954 398.5246441 343.3868672 114.1242567 229.6039017 133.6717524 153.5666066 231.1838567 Taurocholic acid 17.85434974 25.05121783 11.75754515 26.6431993 39.02484433 19.89422728 24.23539453 11.64105597 16.20322339 24.54679 16.60150757 8.120801114 27.33323964 10.97725795 22.63588315 21.51823122 18.95473593 18.01338239 26.64382014 21.92214127 20.384639 26.59324975 22.86794327 18.4103533 19.19006577 14.95755133 20.65299148 22.37156234 9.914880772 18.6928772 23.2481929 20.42206115 21.94321886 21.29912043 19.70545216 21.38345582 Isocitric acid 81.95557557 89.52983084 163.3977365 48.28757169 83.06265477 104.4905523 91.22442089 211.4478977 184.3114434 198.8608973 192.6798837 209.6885729 137.0124992 173.5182258 165.7733635 391.5044329 385.9784311 422.3387636 148.6065021 134.445712 154.4042157 142.7746733 178.7219854 136.3121845 111.2035963 187.1679684 158.9825602 130.1282687 221.2946692 299.0325952 237.1690875 95.41657391 176.6636094 129.0676189 139.7226197 199.5530518 Taurochenodeoxycholic acid 60.18896311 43.91883001 22.51269766 41.10585796 58.28930471 51.26754154 47.24694699 29.14469515 26.19477701 38.92058945 31.7882401 39.37569883 50.22583968 31.42382398 35.6199348 27.98484463 22.56123069 31.00971763 23.78128711 13.47798868 19.03996437 21.71921167 18.4344428 17.87406529 14.11714446 14.12148047 14.57459779 18.69643919 21.41049382 6.879281261 18.63812322 6.442034372 17.05185898 8.541777768 14.12128216 16.18637401 Citraconic acid 0.894492275 0.464978916 1.280630182 0.474192751 0.483760943 0.920927851 0.578818171 4.779901475 10.31290896 3.649738527 3.523974777 3.26957319 3.007847401 3.618377536 6.586670142 9.615460497 8.36124944 8.002461541 5.152260465 3.330488491 3.052592316 1.507648142 3.349985235 3.156784691 4.454021404 4.703944708 7.771744042 9.225878996 9.774145797 36.26848002 14.23069868 4.896594912 4.536833914 2.439462486 4.542880333 8.440471831 Glycocholic acid 1.145637171 0.844663448 0.357611328 1.295408588 1.126610442 0.766399805 1.108509058 0.539613592 0.828284747 1.059995149 0.754736734 0.280060265 0.892212778 0.219479734 0.527303741 0.762516942 0.50052877 0.551625451 0.867714105 1.342606669 0.991347017 1.22964411 1.522827044 0.71033608 1.523469984 0.963766378 1.092755627 0.778765031 0.223928385 0.088237402 0.624321545 0.811943764 1.145854356 0.654324118 0.913708631 0.806769206 Taurodeoxycholic acid 60.18896311 43.91883001 22.51269766 41.10585796 58.28930471 51.26754154 47.24694699 29.14469515 26.19477701 38.92058945 31.7882401 39.37569883 50.22583968 31.42382398 35.6199348 27.98484463 22.56123069 31.00971763 23.76753008 13.71869795 18.93600146 21.71921167 19.14032349 18.48879351 14.07689148 14.5650172 15.01638881 18.67402698 20.87024522 6.879281261 18.51353199 6.442034372 17.03669505 8.508883026 14.59366187 16.28150833 Tauroursodeoxycholic acid 28.12439262 22.10585915 10.42987781 18.36172112 29.66253073 25.12811449 22.77155202 13.31908199 13.17420775 18.59872462 14.9004354 19.46360945 24.48478906 15.18898721 18.34021601 14.4452893 10.57257259 13.48173413 10.85608119 7.196668093 8.376449403 10.285663 8.969991955 8.586479953 7.281192072 7.390586782 7.468898064 9.294083126 10.39928649 3.186315369 8.740726811 3.298488621 7.366464235 4.054616528 6.94452113 7.382605132 Methylmalonic acid 167.9214801 172.9768394 95.67174295 163.8626776 161.3882795 177.7999163 164.7119345 170.8068105 178.3686042 91.4287321 186.8342942 189.048394 115.4915905 159.1806621 177.8026302 130.6345216 76.36361865 190.9437655 213.3916348 176.7340314 158.2283092 115.1594214 160.1514426 173.6223792 172.9264425 165.0675989 207.1496948 168.5814304 137.1372766 95.46872364 169.1637226 161.43857 124.4822261 145.2088168 136.3871689 154.9957761 Uridine 20.61800211 21.69468007 23.010473 18.02296386 23.1103165 27.85216775 20.30897879 19.81285264 16.16600344 20.85341018 18.31195866 19.20727935 22.89662353 17.16559664 15.26930323 8.765462571 13.36119832 9.592241831 21.66213945 21.89100507 23.14193325 19.74136856 15.66950754 20.81433775 28.90134404 18.68525222 19.05000314 26.2186342 21.49974881 20.59876047 20.07123382 17.20619203 12.75178188 18.52449062 20.30457032 19.35987044 L-Lactate 48.2818256 53.71598016 40.90742423 39.17601448 50.80675732 49.13245535 45.43905669 46.46808016 33.50939813 48.17332417 48.13541234 37.98327997 41.80291987 46.83834658 41.70781291 37.43676866 34.16753578 50.97558535 59.69665448 61.93218954 56.88536998 39.10542784 48.55013077 46.19144571 82.84528295 64.13729959 91.99933143 60.90216377 46.6278819 50.51393986 68.36955854 56.89233314 55.90059001 57.84366959 66.57802414 70.38288772 Oxalic acid 8.056033358 8.271169989 5.849837111 5.721761411 7.338330845 8.292347753 7.099840406 7.659538036 5.216256546 7.660539606 5.926164783 5.598110081 5.711746447 7.080081775 6.60776645 5.670700022 5.036159414 8.493029429 9.293283568 8.302884858 7.837407776 6.489557855 7.777308385 6.451801059 10.66266271 9.193898455 13.0951307 8.298701317 7.303466437 6.794917358 9.268651477 8.923120478 7.700218419 9.849801774 9.139739595 10.76538846 Malonic acid 33.51947095 22.98779273 47.86772142 55.83930543 46.36699968 35.37517861 46.06040612 48.99185244 31.61178195 29.80242568 32.08686513 28.28194141 37.23169636 36.21332328 35.08664182 43.17338273 54.88564847 61.25591121 31.46400202 23.25402648 24.98722797 35.41180378 25.64655123 35.01676505 19.17550551 16.55017943 38.59844669 33.96533013 47.16720586 29.8731416 21.68504405 16.44507064 14.37924706 18.93630699 23.39166603 19.63412828 Azelaic acid 3.611017335 3.901339258 7.058328162 7.552590016 5.017762639 5.941148203 9.360878398 3.365905265 3.042019835 3.610793778 3.457167707 2.914716247 7.023792892 3.570425756 2.530600961 3.703261934 2.920987582 4.40186505 3.923254928 4.63614408 3.951580256 4.421792325 3.113660966 4.546811267 3.948940182 2.29758779 3.01994674 3.547519694 3.081545342 2.541998796 2.090658697 1.893771314 2.017879996 3.199367537 3.491307998 3.551312385 N-Acetylglutamic acid 80.22690129 63.6797636 43.99418243 69.47562053 50.02186705 57.64536411 82.97312473 77.47057982 90.42008171 81.3391092 52.88896949 71.2519212 65.73893764 76.57829942 61.82054569 55.75486316 44.53862206 68.13770048 89.84004254 74.81171916 59.8374475 75.15776327 80.500226 72.47642155 49.08421191 46.55578946 97.43796596 110.2130392 59.15133936 67.14094393 59.83929784 84.59296639 55.98003402 89.4462203 112.0923318 83.39809902 Allantoin 0.747695542 0.509922638 0.620826354 0.785961631 0.699660753 0.746076719 0.548461164 2.11126991 1.39178398 1.487351458 2.384334109 1.361187762 2.704970399 2.487055829 2.83472333 2.227914012 3.102494115 3.440513281 1.049548033 1.10534822 0.999464617 1.040412681 0.71313393 1.138662809 1.634395955 0.962007893 1.314603679 0.886049116 1.702517162 0.856506528 1.286682058 1.17265712 1.95695391 1.980642883 1.565783176 2.195945724 Indoxyl sulfate 4.9585414 6.067561331 2.882908249 2.17430144 3.544861576 7.319957453 6.914411987 2.802391785 4.88447154 4.286143792 3.277903769 4.871236503 2.994266906 5.248175377 2.526385857 2.328687886 2.976216335 3.385003494 3.336893849 3.778969873 6.242485082 7.645118376 5.833220907 10.00451831 3.18708151 3.615576525 5.893323631 8.265803992 7.076218316 13.06885844 9.158518287 6.102719769 3.149941434 6.903837033 4.757641542 3.642661558 D-Glucose 6-phosphate 2.610484241 2.301467178 2.818651502 1.255247613 2.132188017 2.436507322 2.377623887 1.811460822 1.441746257 4.4843357 1.449783255 1.401388452 2.057300163 1.522565644 1.359028542 1.340359359 1.252192467 1.504040761 3.719375961 4.08093097 6.247167247 3.439317029 5.068734557 2.98740842 4.130381739 4.21811029 5.324884694 4.444739797 6.416563038 8.493411489 6.00378694 6.517100136 3.47478952 5.526069943 5.60167272 4.596444993 Flavin adenine dinucleotide 76.88501723 87.7328101 84.34739419 88.69733859 83.26819306 81.97252844 87.39546067 74.77170201 77.7865366 70.67153641 64.89285932 73.51490753 75.34182369 77.49116327 75.79954774 78.98494486 81.19868692 84.90669572 59.61398836 62.63222261 61.27942043 61.01835855 62.80241586 65.93333157 65.86041048 52.30725637 54.88420932 58.13572528 60.45676304 44.15417894 57.26842004 62.67941425 57.90513363 61.25421653 61.78290911 60.79299213 Malic acid 105.2871028 122.4102134 94.34786896 99.41204217 109.5893156 123.2147753 129.5479312 315.3656873 200.783955 311.8863883 369.5949175 197.4286862 351.8182019 351.6140128 297.7758056 402.6531652 386.2249315 494.1172286 204.8083364 209.1097935 258.9056758 207.494063 219.9264883 201.1323027 308.2885295 253.5418594 270.8038767 241.4677057 282.9169406 284.9887185 415.46205 230.7087113 386.486472 265.6866045 272.7200731 410.450338 D-Fructose 9.777674939 9.929210299 6.440833038 6.430513139 9.094151705 10.0625992 7.682118832 8.195073158 4.740049073 9.047143996 7.036663598 5.82025474 7.000172271 7.338419066 6.171264145 5.423708731 4.925882005 7.460586266 11.14887498 11.62361734 12.12064219 7.32327561 8.98373429 7.472139538 16.27175009 12.88370555 21.57349127 11.65926527 7.256336739 6.494513784 11.39441356 9.967915239 7.381853209 9.813643069 12.81693261 13.53920633 Succinic acid 162.4977946 180.0731921 94.93990446 142.4400419 154.0553326 189.0683205 162.7897016 153.3640532 157.0227678 91.44947311 176.4992573 193.035839 109.9764448 154.6210126 154.0528999 125.9615569 74.04660102 178.8954815 208.5175136 156.013762 147.2414314 111.0106052 166.6679172 174.6177701 163.8578051 155.7812101 183.3161059 168.6923496 139.7294458 88.29370535 154.0385905 154.8296058 125.1062928 142.7655201 122.0280722 155.3675702 Gluconic acid 15.96825734 9.274445914 12.8319915 11.92691491 21.29185061 14.69193809 14.96488453 16.25171737 16.32793716 12.88900628 14.40065784 15.60751128 10.18049928 8.90974259 12.33298739 11.93086704 8.37281137 14.4804813 9.276162846 8.200197195 8.465378522 8.122353021 8.145479503 12.65514909 10.36348364 8.300103762 10.39773548 10.06398485 10.73077103 4.902956302 8.725246112 9.406098462 12.17319623 14.26372688 11.15480299 11.32826662 Glucose 12.88288039 14.27780453 8.863898905 8.681044939 12.94592549 13.33941742 9.745854942 10.98031622 6.473695486 11.54615212 9.732530995 7.613613108 9.166559886 10.00301974 8.502386804 8.736618509 6.510185352 11.29357138 14.96585205 14.69277974 14.99415309 8.774648112 12.96810656 11.13059884 22.34532556 15.30712778 27.69884512 13.25744491 9.997688149 10.13800053 14.95538638 14.54989635 11.03580548 13.03831725 15.51500386 17.95415705 p-Hydroxyphenylpropionic acid 10.22696643 10.29297246 11.79761263 9.889942795 10.09032543 9.39696371 10.58043384 9.844681227 11.13283805 11.58004844 10.17594994 9.927618088 11.0535842 11.42051005 9.647691187 9.626995087 13.03466145 13.02181455 11.66497427 13.1994317 13.29839611 11.65527663 12.18704694 12.21487435 10.56009444 10.5101604 11.34406742 11.40729015 14.23227106 14.12757213 13.40294451 14.35926481 14.21645433 14.62476952 12.10328022 14.14377275 Docosahexaenoic acid 3.445090786 3.44148181 2.854606322 3.501555803 3.514983366 2.983762116 3.03246396 3.521721807 3.064537024 3.381094325 2.860009625 2.939342785 4.917732259 3.648344986 3.439109189 3.874901445 4.2812677 3.738017812 3.297107372 3.340016883 3.037471451 3.287220594 2.716955966 3.091438243 2.919242198 3.009968148 2.65295568 3.486225789 3.404744544 2.928501647 2.661539368 2.615318703 3.963736442 3.746592217 3.640941489 3.608078189 Glutaric acid 14.80426221 9.605696222 3.868604028 13.23965047 6.749118069 8.84792441 18.73784624 24.76063078 26.06471452 33.13504951 18.43271942 33.30675424 12.04299284 11.97396182 11.54482918 12.73227688 4.909183862 16.76645047 28.84243495 15.42965746 9.844437442 15.82197662 17.56464575 18.0613079 15.27803247 10.74771985 26.6629332 28.55184291 13.20677227 16.46215567 18.53233726 17.69400645 12.87589263 20.29315976 20.29908609 17.85315974 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Polarity m/z RT Citrate Negative 191.11 1.56 Taurocholic acid Negative 514.28 10.71 Isocitric acid Negative 191.02 1.55 Taurochenodeoxycholic acid Negative 498.29 12.26 Citraconic acid Negative 129.09 4.27 Glycocholic acid Negative 464.3 12.1 Taurodeoxycholic acid Negative 498.29 12.27 Tauroursodeoxycholic acid Negative 498.29 12.26 Methylmalonic acid Negative 117.02 1.95 Uridine Negative 243.1 1.82 L-Lactate Negative 89.02 1.4 Oxalic acid Negative 89 1.4 Malonic acid Negative 103 2.13 Azelaic acid Negative 187.1 9.63 N-Acetylglutamic acid Negative 188.05 1.71 Allantoin Negative 157.03 0.97 Indoxyl sulfate Negative 212 6.41 D-Glucose 6-phosphate Negative 259.02 0.99 Flavin adenine dinucleotide Negative 784.15 6.09 Malic acid Negative 133.01 1.16 D-Fructose Negative 179.05 1.39 Succinic acid Negative 117.02 1.94 Gluconic acid Negative 195.05 0.95 Glucose Negative 179.05 1.39 p-Hydroxyphenylpropionic acid Negative 165.05 6.73 Docosahexaenoic acid Negative 327.23 14.83 Glutaric acid Negative 131.03 3.52 METABOLITES_END #END