#METABOLOMICS WORKBENCH Lu_Group_20220309_235254_mwtab.txt DATATRACK_ID:3122 STUDY_ID:ST002099 ANALYSIS_ID:AN003430 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 stool 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 (Stool 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 - 20210510-C-2 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-C-3 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-C-4 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-C-6 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-C-7 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-C-8 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-CM-8 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-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 - 20210510-CH-7 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210510-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 feces samples CO:COLLECTION_SUMMARY were harvested for further assays. CO:SAMPLE_TYPE Feces #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 Stool samples with NaN3 were weighed, and 16 μL of iced methanol was added, SP:SAMPLEPREP_SUMMARY which contains internal standard 50 mg/mL. The supernatants of the aqueous and SP:SAMPLEPREP_SUMMARY alcoholic extracts were combined, filtered through a 0.22 µm organic phase SP:SAMPLEPREP_SUMMARY membrane. Then transferred into the LC-TQ/MS-based metabolomic 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 POSITIVE MS:MS_COMMENTS Agilent MassHunter Workstation Data Acquisition Agilent MassHunter #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples 20210510-C-2 20210510-C-3 20210510-C-4 20210510-C-6 20210510-C-7 20210510-C-8 20210510-AL-2 20210510-AL-3 20210510-AL-4 20210510-AL-5 20210510-AL-7 20210510-AL-8 20210510-AH-1 20210510-AH-2 20210510-AH-3 20210510-AH-4 20210510-AH-5 20210510-AH-6 20210510-CL-1 20210510-CL-2 20210510-CL-3 20210510-CL-4 20210510-CL-6 20210510-CL-7 20210510-CM-1 20210510-CM-2 20210510-CM-3 20210510-CM-4 20210510-CM-5 20210510-CM-8 20210510-CH-1 20210510-CH-2 20210510-CH-5 20210510-CH-6 20210510-CH-7 20210510-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) 2,4-Diaminobutyric acid 289550.8113 225740.018 298355.7235 207241.6356 123149.4313 186805.3203 174787.0244 481479.9927 288196.3783 249295.4138 180020.7455 272877.9858 215060.1932 198882.942 190241.2421 202741.5712 299253.6929 190434.0345 205888.3282 110324.0558 195175.5898 222702.0238 187522.802 295853.7443 489190.6471 389782.7843 92005.34518 188705.3085 1173243.332 1259762.831 703515.6915 628039.1617 2165780.448 2724685.542 374839.2965 2314446.32 Isoleucine 534966273.4 1062831981 2057438332 898868133.1 235206738.4 579054663 704554676.6 531065870.2 1467282049 829046908.6 647666419.2 465914128.8 548362701.4 748304951.3 338521447.9 398228313 637832425.1 582489211.4 419759120.2 917411723.3 328598794.9 1332043032 553611639.8 765553953.4 999707433.8 493192383.6 2547812124 1078781161 866933062.9 2289754991 1492746623 909706621.3 2042768294 2307883312 2110269173 2543655778 L-Homoserine 1521939.093 1687127.334 3725146.69 2230925.079 827677.2278 1851416.133 1841554.843 1903270.31 3377426.481 2597500.67 1720605.051 2694777.258 1311399.353 1670014.169 1442135.259 1360523.887 1283580.824 1352165.18 1237767.089 1358127.531 840796.2347 2137791.434 1342334.424 2629150.191 2153195.445 1887866.923 5131440.582 1659790.418 3646429.659 5216498.07 2809817.447 6095104.719 2073364.766 4459319.551 3538785.918 4203875.005 2-Aminoimidazole 291788.3065 271757.4529 469236.8769 218769.1363 123519.2265 226931.7035 489907.7774 404789.2008 436459.1244 409202.7003 278324.8519 320323.0088 220512.137 546069.2973 356268.3162 215338.5668 334213.243 333624.1306 177192.4969 185991.3902 210028.4698 427141.5343 441448.1002 546171.0505 225290.7613 383222.4859 447485.4032 366231.3748 385114.3722 432139.5087 346105.6567 477872.0349 645099.8093 618508.8935 486621.0652 686130.285 Acetylcholine 295684.307 436853.055 1037082.078 639728.8202 105333.528 525498.3135 1065681.129 1884152.869 954674.7847 1411931.804 698743.4613 1313193.404 731209.0737 1022182.113 1073735.551 850330.0501 1360523.446 542458.9177 615901.9741 219430.2766 890856.8434 835130.4803 447816.2227 860141.3186 434992.7571 653002.2178 288642.4038 601844.1099 1208476.024 694225.6643 546531.4309 1947635.474 220421.2449 739108.0611 689814.3784 832838.5994 L-Norleucine 325024750.5 676920146 1231042106 554518579.9 162643339.7 359499951 513908104.8 345687148.4 874084603.9 512395007.5 383692970.9 296816391.7 366498749.3 497337841.5 196067207.5 237114767.1 413872354.2 338110287.6 275114872.7 549119062.4 191434181.2 775793830 358223915.1 520638727 582862651.7 294467485.9 1235866716 636641963.8 521113881.6 1188630585 877857216 589912026.8 1167200019 1335487470 1151405845 1416053906 L-Citrulline 2518673.773 3376654.602 7774788.566 4084446.699 1022721.696 6078657.554 6568650.26 4747252.269 7363066.694 8405420.205 2491078.037 9458506.465 3386896.984 5427005.416 5026034.415 4354485.071 5339635.893 4463615.561 2960442.87 2685456.906 2407530.319 4694321.731 3723967.225 6333232.138 3131519.528 4368044.288 3978334.286 4393529.757 4641784.935 5109527.162 4746832.652 8631570.331 3827552.857 7379734.939 3742409.449 10447133.6 Normetanephrine 1508769.562 1024354.11 1391871.238 499210.0264 459946.7827 562308.305 771963.2962 894428.3228 1187228.895 939794.0451 856328.9869 795833.2798 710820.2989 886769.6635 416601.0518 620582.0906 810743.6233 878515.4926 367023.6656 617821.2051 567062.9352 1196598.338 685955.248 869853.0683 534877.6295 1224064.772 413009.5515 782181.7661 409423.3657 387619.4796 505727.3816 1397839.673 1231567.081 1478534.839 741831.66 1013746.016 Nicotinic acid 46879284.28 51460754.04 60735033.51 39565061.07 18918314.79 43709356.29 54591760.42 65094900.52 61381883.66 59584041.73 50251914.41 58759942.85 34273763.87 42490495.53 26995244.22 39137804.3 47731224.72 34923218.92 43407202.47 30862863.93 51950207.01 68909326.38 74791527.25 69127539.92 26782098.17 75104183.65 24117427.99 65431110.76 46870601.47 24297651.64 51156692.22 135468938 49033694.6 106510867.8 73260060.96 93153531.52 N-Acetyl-L-methionine 100805.6026 134958.2462 280862.8478 121868.8215 53257.84089 82228.90693 154300.3688 202726.9336 178786.0196 163124.0737 128902.4458 114614.6247 110828.1822 123036.3784 76549.95518 97008.44808 83372.68519 103101.469 110653.0746 100874.4569 99456.64224 118291.478 167095.4725 123004.0555 77536.71726 114174.6711 416183.0756 126747.2861 214464.9527 410471.3985 235578.8298 204353.99 257085.7715 312840.0263 349350.4386 388478.0525 5-Methylcytidine 178346.5544 336509.7723 406880.2279 206402.7401 182648.387 141290.0378 229239.2116 225009.46 183936.0875 150163.4248 166994.9071 182628.2431 83987.98113 124576.5263 102982.1282 80633.26336 126800.3068 160272.446 117693.3057 102113.5063 140361.6679 159606.2396 484656.7133 156055.0717 121964.335 141618.3524 223159.3104 161437.1593 909416.8107 323950.1107 655205.8986 358475.4599 169954.6075 248524.5059 734105.1162 318662.7105 Guanidineacetic acid 44122601.75 87849734.82 175681938.3 76697536.76 20138313.25 50888428.22 59081485.36 52840072.02 116990736.2 86872640.68 54435810.53 50050140.73 49840775.35 69584193.96 34694404.55 37129259.34 57546446.86 47432752.03 43767838.87 79821016.28 27849104.3 118539935.5 48425199.89 72865345.06 85255573.64 39019599.5 346374839.8 84138841.87 92911057.1 329329810.5 161874375.4 106698914 240593510.6 232507268.8 200832546 299628329.4 Pyridoxal 1200293.505 716786.6294 1251773.547 520291.1485 270464.5445 806248.0496 790023.2061 1065825.615 986364.3686 1038734.008 932033.1241 649510.2448 639291.848 970028.1854 706679.5641 767396.7666 747175.0375 508137.5532 602951.4238 574451.5192 1092548.613 1124485.805 548703.628 873278.6788 862131.4409 1542334.745 627596.2958 1201579.959 787707.3591 617407.1742 1620110.353 2600513.528 1074385.537 1572013.275 1215201.433 1477209.839 L-Proline 28541934.75 41903804.95 94296864.44 46301958.98 18191067.08 32954485.73 53026282.22 46723032.89 67154244.98 39928968.46 31160134.76 45430745.55 26156789.97 40713400.79 23738393.09 29640262.78 33889722.52 30948917.66 27997156.84 35772950.26 18659554.05 49840338.38 43849151.59 45237268.41 36019251.76 32669538.36 108945416.4 42486345.27 78635180.5 95775130.55 55510225.5 85060421.78 48433613.09 61533915.83 87913787.88 65586095.62 L-Methionine 22614183.97 40576103.68 76623518.56 34637805.06 9603797.648 24754191.52 24317708.19 23674557.08 57201530.58 35850910.46 25631983.41 25517268 17743309.27 27123467.17 15744055.49 13498261.31 21952598.42 18818125.87 17824707.99 30402767.94 14218316.18 43745999.65 20985138.61 29805043.15 42467430.09 18282230.13 126941588.7 34746537.26 35061274.77 85324005.95 49507443.32 43929624.97 49477800.71 88003724.56 87385683.18 109409576 L-Leucine 324602930.9 657627987 1235242154 918664968.7 235912305.8 599320548.8 704906985 533126340.5 1466989506 828546799.8 648547003.8 466545948 548335074.6 748958825.4 338795617.4 398325490.1 637431046.6 583288867.1 419951058.7 918350796.7 326404731.5 1332043032 551193943.8 766075181.3 1026153630 492587921.5 2557917666 1078091433 865853318.1 2289754991 1490743273 927537314.4 2046699837 2308353090 2110269173 2543655778 L-Threonine 1340537.14 1520504.311 3422942.555 1789620.211 653219.1697 1450219.911 1698519.363 1446142.204 2644844.316 2167322.658 1396010.426 2309774.054 1020616.239 1362009.994 1102482.414 1083451.007 1187563.802 1221254.675 1048029.307 1098342.766 696136.2651 1757516.488 1110804.668 2068575.897 1684535.386 1451945.744 3986699.482 1348784.241 2599356.586 4388487.033 2042373.04 4122859.937 1861640.798 3814339.465 3055288.563 3553185.876 L-Phenylalanine 218045993.4 322618725.6 565971705.2 273614706.4 98648846.52 225647138.8 236847935.1 211289766.5 427408251.1 285500075.7 217834510.5 140885326 180777417.2 243089095.7 126566396.5 138488522 212218024.5 183902857 157734593.3 284861000.6 123441485.2 436611815.1 233027645.1 297217607.2 339838122.4 194436306.4 695405154.7 390539918.2 369914515.4 639477174 501829750.4 348707918.1 673850331.3 762998551.3 708085846.8 804166726 L-Glutamate 27466730.34 28032722.48 53987315.88 51321618.46 12095378.08 38525449.55 41751158.56 79027226.94 47646799.48 59264888.57 38186772.65 82768138.55 23515827.47 45954836.73 51747147.1 50748990.23 66223743.25 41143093.73 41083652.15 19238756.52 40978969.85 32716827.1 29247135.25 51699138.14 33374703.89 38973155.19 27056536.75 26638715.07 59350601.94 33600540.75 31933207.32 222975333.8 17227145.08 52738721.1 45930591.29 49541175.6 his 1427970.579 1376729.914 2677809.382 1929396.829 640695.0907 1624930.477 1375995.291 2065164.436 2174546.058 2128118.452 1041903.335 2704538.598 932500.6966 1438122.36 1260840.469 931776.0677 1314758.629 1201477.342 1412576.701 952364.6564 1357976.903 1869835.677 1454707.081 2578050.697 2121229.894 2319529.106 2134600.342 1840962.586 3471043.033 2802707.218 2122800.552 5251035.867 1157234.796 2838285.939 2482717.831 2577764.897 L-Valine 86245123.68 154005879.6 336341071.5 147027625.4 39325375.51 99649249.54 114288645.3 101024481.5 226291301.8 163819425.7 110805885 93318162.38 92925964.97 125328737 69336477.13 72477029.33 111981685.8 92071747.66 75058264.63 147462480.3 51864284.32 205372404.3 91600012.83 134782784.3 162544009 79821674.02 690268795.7 165996838.5 184532316.5 604120654.1 298278104.4 195790282.6 485796669.5 449694633 388576268 559434715.9 6-Aminocaproic acid 407938.6545 532001.0474 658192.5193 378694.9744 518060.8007 478650.4032 709614.3562 337886.7713 460542.3592 309245.7379 328143.8884 385370.8467 273684.8161 340504.2074 226403.3988 352793.3835 309363.495 283623.7758 127527.2228 259941.1739 179146.2418 358441.5533 1424445.284 513963.1966 97439.22086 371018.2202 1096041.533 386008.8962 1593141.528 1195210.437 495314.225 744743.6066 659389.3777 727059.5842 833733.1858 560123.9317 Beta-Sitosterol 2317416.884 3635596.303 3161642.497 1385544.773 3806682.173 3704552.713 2646895.152 6922367.673 792347.9406 1782004.285 2489351.717 7422094.132 1872766.899 2923636.797 3499857.385 3336311.666 1369558.258 1498720.556 2112540.205 1744417.657 1258224.524 1993308.897 1815340.399 2081456.951 1294679.764 3382788.261 3672751.382 3334327.978 6445146.977 2944092.42 2447645.767 8415566.469 5376503.276 6412130.012 2710098.631 4625900.98 2'-Deoxyuridine 89937.64058 65770.68757 82103.95801 50471.36919 30364.38688 52095.45863 88585.20328 68116.82249 92564.95121 64029.7259 71402.7552 42872.66624 51804.10633 75549.65508 40156.88956 35140.0208 59035.19356 73544.26137 39106.63529 50625.78885 28937.97139 78992.73575 53663.54106 63995.05833 41085.76777 72636.17555 251965.437 53338.79667 119006.7468 143279.2859 115867.0929 134521.6356 113291.3294 121852.2544 94318.72203 212973.3817 Trans-4-Hydroxy-L-proline 534614713.9 1063597704 2055166544 898926689.5 235355069.8 579054663 704554676.6 532419437.8 1467376269 827553848.8 648464882.2 466657333.9 548335074.6 749476193.6 338908097.3 398325490.1 637685746.2 582959953.7 420236955 913988803.2 329459042.3 1332327414 553604415.6 766075181.3 998100793.1 493192383.6 2547023043 1078272572 865853318.1 2290247509 1492480799 908681002.5 2046699837 2302041438 2148327279 2544520259 Sarcosine 1676362.123 2194867.329 4608722.563 2234631.6 825417.8532 2122574.207 2553209.051 1722355.025 3707235.284 2496984.279 2089454.4 2827144.511 1216349.96 1908298.579 1361783.388 1160162.483 1477249.367 1352164.857 1025493.017 1603101.704 751063.0261 2222402.723 2423641.942 2917658.949 1950196.629 1765919.882 4925347.139 2151121.057 3877409.502 5561121.428 2455839.833 5049950.69 3325118.501 5187502.673 3499330.788 4937057.487 2-Deoxyguanosine 8185434.197 12659024.36 16424586.09 8075526.549 3431359.245 4461681.76 17734985.31 8510931.416 12804594.85 8055678.697 9129740.768 7042406.163 11177276.59 19039696.42 7009966.827 6601410.96 14512534.69 5373920.508 7517875.164 10020247.87 6547316.147 12618974.5 9624307.638 15237127.52 8125584.767 7096027.393 41697882.49 12680716.91 12225299.55 21399075.65 14633164.34 27371524.55 16054084.18 9021245.042 20103760.64 16427070.01 Deoxycytidine 509324.2494 812618.6831 795441.3406 387874.5744 321603.3412 313241.1338 808418.892 543300.1915 1026874.742 692871.3459 546305.6485 607126.6237 570857.846 819593.2861 254877.8941 367607.677 645427.3291 1146347.723 386281.0485 533380.1885 239811.3701 678459.3051 512897.2917 735245.4052 424087.8163 483366.8484 4930720.27 813412.7133 1086195.983 1880497.65 2324375.868 1377234.28 1609533.576 1141552.466 962777.3524 3719832.964 Dopamine 302126.5775 543766.5092 546148.2109 403319.6784 224998.9319 323655.2368 609539.9023 698330.3504 620197.9394 773934.8898 756705.3808 823889.5102 386466.9978 530756.268 314837.1627 405066.1252 593469.5766 569320.8409 412630.1942 162931.6867 257828.9503 267264.5022 528251.8706 323556.9781 222673.1611 467335.4128 302213.1219 377574.4454 647915.81 392422.1879 612439.361 766384.529 451007.1971 762085.763 814722.73 968214.8495 Isonicotinic acid 52690526.6 58271363.55 68392363.16 45643842.1 21592811.26 51100883.52 63596177.48 73157313.44 71245214.3 69912243.11 57230399.55 67405265.56 38300799.99 48400447.63 31509315 44733669.93 55164219.29 40785728.7 48098084.69 33825058.06 57796054.77 75905034.44 84541337.3 78494199.67 29071291.72 83684025.33 26244114.07 70681271.2 52370288.98 26347556.55 55186321.95 150827694.9 53173715.18 116414073.6 80884975.51 100743615 2-Deoxyadenosine 20530252.96 34996352.09 21386774.93 25556036.2 11956097.03 13843793.32 77598357.4 45329556.04 84358940.09 44031608.69 49495909.95 47969037.97 40186164.5 74167469.6 31747782.23 23518583.05 51540071.73 43553000.84 28614764.25 29581314.13 24759308.54 43101532.96 19020853.55 46379513.7 35957677.67 42119474.77 4612361.765 55029375.08 52809656.35 26467215.11 22494760.97 154721736.4 145437375.2 68090063.34 63447938.03 143687739.4 Cytidine monophosphate 1185695.119 1466076.401 2691446.644 1675165.549 557315.0811 1446485.513 2749731.345 7201467.695 1398241.066 1316563.604 3766165.911 3240876.841 3156054.826 4669613.335 7592882.272 2162250.711 4914955.25 1660223.827 3118432.78 1063575.139 3423939.374 1168763.231 2162599.859 2409475.609 1849586.958 1733109.657 434506.1353 974165.4201 4412443.41 331675.0966 450908.0757 8520874.548 362970.7072 1343013.071 8267327.532 1632613.74 Biotin 687381.5538 555048.2621 739298.3982 255633.3833 260640.1697 363196.2357 562777.2208 580289.4413 432758.0054 510236.9445 605176.2402 409729.3131 627240.1536 575123.2422 208787.0839 546241.5593 789121.8017 204587.5732 183023.8844 294362.7144 275019.0402 400802.9063 255453.7267 462921.6525 118228.9821 486342.2429 194967.9239 361695.0758 120031.2364 198775.9601 425757.3764 576714.7675 1058228.997 666062.9262 591869.941 545310.5325 Adenosine 38052539.55 24170533.8 29394270.22 36372027.12 13660108.27 30469548.8 59938750.05 104523313.1 89890437.28 45554029.59 78961634.61 59849632.22 28466647.82 85894473.12 72247821.7 28443388.62 61248832.53 26876768.33 44822329.51 35601979.1 56682859 64863943.38 39964662.79 65883024.93 81742735.86 54727687.71 9692125.305 69635998.67 85390234.03 14536181.08 28549177.22 204458201.5 89622597.47 122827765.9 144439169.8 143120979.3 Cytidine 3345845.972 4925042.526 7798666.237 4268705.985 2486733.884 3807993.747 9983614.317 6218944.225 7519445.47 5520627.72 5702284.089 7655322.249 3075673.965 9404185.125 7254527.103 3033299.542 6915638.524 3256064.944 4829400.914 3351008.352 3524789.396 4327437.456 5905074.674 2787888.505 6902546.87 4392267.97 5471914.746 7154748.679 17754344.17 7735280.846 16803794.1 11382377.26 2615128.901 10514550.31 14696907.71 12848445.46 N-Acetylglutamine 669979.4917 592913.4364 1179284.996 790088.059 272820.1606 633547.4747 572384.6167 1137397.72 834508.2816 818247.3673 753383.1348 964549.0339 518976.193 725982.7433 616512.3999 506824.9324 710353.3001 524703.0624 516055.0007 522151.2195 603245.88 875315.3276 693901.9601 1114988.197 718731.0588 1194204.053 669999.6529 941631.2403 1958347.057 1282104.639 893805.2746 4234889.484 2169451.927 2211166.663 1736155.2 2722235.048 Betaine 3728932.128 3161012.395 6071386.726 2491952.879 1213131.895 2470915.567 4237002.921 4491873.799 3518916.596 3689679.154 3270085.622 5016332.499 1925822.441 2821164.178 2561582.457 2805930.755 2828862.778 1972665.952 2057563.968 3040405.481 3184909.941 3350206.287 3117579.427 4193969.98 2762786.232 2810732.05 4356040.151 4565136.063 8684697.178 8137086.854 3743981.327 10470644.46 18217951.88 8739299.29 5911029.642 7284076.911 Indole-3-acetic acid 699152.3241 224674.6065 413445.2705 250597.6395 131743.2623 237013.9774 238041.698 423098.6213 350101.2338 430026.1432 208346.1552 368515.2355 118990.5881 160378.9889 114806.0634 205420.8389 214198.4358 198523.7652 198748.1774 234847.9345 244514.9986 441352.0552 333249.0149 389258.9941 302808.7283 488735.2252 117672.4458 398543.86 305417.7123 208052.5458 482753.4044 518216.5749 87674.8196 1528219.504 381017.7179 987604.1265 Histamine 3234589.731 5490958.762 6954027.998 4852075.025 1819963.503 3636557.487 8120677.356 6431252.699 7378848.668 5526845.86 5342679.662 5338110.24 4279613.032 10076269.34 5309750.424 4547446.609 7600889.613 4664943.824 4326852.588 2907809.689 2845777.556 3809628.959 3903051.22 3585354.502 4692739.223 3939106.598 17363673.59 6351626.907 11426630.92 10548586.61 10897514.54 9012495.074 5165776.074 8837822.162 12655974.09 16281170.42 L-Arginine 2802316.146 4348345.596 8949524.478 5070194.605 1472932.833 2710104.416 1790109.255 2250203.417 4605288.802 2683384.384 2414816.669 2618422.251 1663044.156 1262717.101 1682569.261 962071.1819 1592801.83 1163196.034 2272239.772 2875129.51 1356420.635 4856150.024 2025596.539 3185429.611 5223287.113 2929388.296 29616376.25 2784082.706 3543164.06 19235131.48 8535249.496 12106373.12 9008089.943 10763145.58 19428191.59 12624910.41 L-Lysine 4338861.068 5576556.72 12360415.39 6459857.683 2381162.39 5362620.55 6277519.843 8178048.537 8770042.277 7687585.692 4812281.111 8307327.001 3878338.483 6691934.856 5469429.753 3984808.185 5056562.426 4016078.471 3562013.282 3267254.957 3378380.336 6161644.524 4338121.195 7231421.747 6469190.834 4577268.112 16865886.68 5933237.149 15735244.74 19962543.12 9273483.221 24412060.54 8318095.747 11690023.19 15139914.22 17255201.61 Thymine 906160.2656 1071908.181 1694030.747 846751.9843 341007.15 558395.1992 3874365.679 1439904.074 1978357.285 2185160.457 1976010.406 1320975.46 1831369.817 1717503.026 748518.5251 1840755.445 1900500.642 4093103.875 858484.2308 592748.9339 725770.2955 969645.4835 1144024.636 860174.3226 402009.1099 1578574.04 988029.2437 1273271.306 559271.5659 1822288.623 1177538.927 1924785.474 1235796.233 1916709.113 1182335.326 2457827.107 L-Carnitine hydrochloride 1186356.44 1869572.156 3169626.647 1354516.998 1470319.778 1433096.849 2833891.545 1060403.07 1163777.843 892560.3941 907568.9506 1302488.585 650623.2643 979457.5237 704506.2063 882987.1045 939865.4812 994878.3641 564275.1106 822173.6447 873267.2816 1165692.245 2402134.428 1329554.513 649034.4625 974275.1949 2736738.262 706439.0531 3232898.129 2354654.344 1438517.371 3729232.881 3084892.439 1438653.42 2281986.723 1435933.011 5-aminosalicylic acid 755817.439 904327.0373 1032992.781 580063.5164 307735.8584 596567.0537 1205972.839 1336958.111 1279175.34 1140169.756 909538.9543 1013177.317 858701.4048 1068277.678 709563.9115 786382.0138 1164851.057 1226905.665 676576.9853 453872.1514 518593.1272 716048.9007 770718.7807 718785.9206 426453.0602 1496479.304 619573.772 851085.0197 1226178.557 512676.6063 1041387.905 1712870.338 1021334.881 1403712.63 1103209.662 1609325.188 3-Guanidinopropionic acid? 99449.27227 121034.8749 159178.341 149967.0437 60766.22772 104054.1398 128810.9066 241473.7829 183264.6198 377398.3119 125957.8823 146026.458 103040.1629 124793.3464 106201.9666 150229.9815 130969.9034 76885.61886 148565.779 110540.796 113793.7668 178356.1906 164724.8954 188073.8677 104234.4681 157595.9128 185852.6851 218038.1952 214841.9115 224284.2221 144446.3006 452687.5281 1000665.924 588006.4676 241903.4559 401695.5493 N-Acetylornithine 451107.8875 516379.4524 937203.5334 427697.7862 171859.0019 277268.579 793101.9201 863698.4331 546317.633 638776.3203 649605.0157 999643.1763 379320.1602 591746.7161 503977.7271 588753.4143 756231.4264 622974.8943 353435.6781 319510.2366 231687.6496 653201.7041 614160.4709 647747.4487 314391.6485 879617.6901 655333.1468 515486.4484 607319.3612 1130156.571 660501.7167 1262219.893 1314432.077 1662818.096 717263.3733 1375303.852 Acetylcarnitine 674752.1624 2679515.375 2154572.943 857676.3806 6982632.04 1186885.703 3957047.889 145924.7395 884154.4888 229068.8075 596409.1132 295846.9205 270146.7703 472263.9968 236751.3077 912958.1564 124126.0611 773343.4784 151496.0079 1578530.168 324229.0039 771503.7887 3453249.361 1744763.343 197079.5435 1151679.98 11575481.81 123829.4567 5138473.929 5201809.62 1753700.94 1608886.985 3113353.682 2319460.676 2707225.131 3451454.444 Sphinganine 20561760.77 19319148.46 17713013.03 21466646.47 6206900.577 10418943.13 19336044.21 12288393.59 27403513.01 14328929.84 12183717.7 49757984.64 25854495.9 39028181.05 22137684.63 11029895.81 31223953.03 24666702.87 10158489.71 5932394.157 10517639.95 11311179.35 14444522.05 58291481.45 7858470.488 18232185.47 4439427.43 10044026.65 18337083.56 14195473.92 13522033.4 93396578.53 12840187.97 27792257.49 15006630.21 13000380.25 2'-Deoxyguanosine 5'-monophosphate 385113.9108 665226.7527 949060.5973 1736216.048 477119.2239 825234.2736 7567702.684 8941817.861 294866.6215 2048594.942 2800685.309 3889832.587 7862547.236 10020671.69 7089063.09 5661591.946 14188984.4 2842932.529 3187774.097 556027.7691 2265363.647 424323.8008 2290238.704 1902979.706 179479.3722 1017338.362 83697.26144 497308.2216 1207037.295 78615.97166 95081.33197 3743419.934 66670.08231 149144.8523 5318679.469 273778.0021 2'-Deoxycytidine 5'-monophosphate 586683.4106 1160447.819 1156817.309 1070163.981 535748.1576 889081.3778 5089547.501 4053664.937 915117.4857 1782100.467 2283163.652 1579702.463 3328122.294 5310396.331 1965174.471 2927610.994 4923801.91 1772850.526 1802444.391 638870.0455 1473689.305 698558.397 1465811.606 1178046.069 517325.9887 917253.2884 849405.6448 607917.2735 945370.0585 113893.8971 277077.0714 2767252.289 560423.183 1085391.797 3132847.774 1691454.302 Uridine 5'-monophosphate 214695.3982 223695.8639 425328.8479 69825.10553 20608.74945 309123.8619 461377.6757 2786073.778 211155.1799 459221.203 947988.2457 794630.0088 700775.6816 1017630.565 2060230.125 433891.1864 1221090.572 119307.9598 699006.4117 201919.7974 849600.506 178990.0612 290294.8074 479810.6329 424739.2439 567257.2001 75964.62195 119527.3991 660014.4275 15275.16821 37873.97541 2195244.105 104333.4148 339188.95 1290391.248 375970.4504 Choline 346071.4497 433228.736 792242.4747 367315.9821 435493.7215 502196.6848 749360.9453 261271.5707 502369.2252 270240.7883 381920.2781 447114.2235 207297.051 346207.7145 162823.9478 303571.0669 190532.2188 245545.3793 186800.3756 296696.214 236684.3204 352758.8453 796869.9863 488474.0598 172771.3657 288277.2902 1011517.515 439278.2312 901137.9524 833283.6033 601933.0679 961088.1812 477366.075 554253.1481 766794.8386 633633.1301 Creatine 4199750.264 21996070.37 15763428.77 7245436.939 16009811.98 14814531.48 23743765.89 2024974.946 8492492.391 2930801.151 7782884.448 7840594.48 4335433.902 2833469.765 3462482.385 9269414.304 2408588.486 6732630.482 3795389.407 8285324.101 3587960.284 5959630.975 44176039.35 10804466.38 2163331.501 7819743.878 50985353.65 7366200.644 49648747.22 54465909.03 21255219.57 14213148.72 11031838.82 23850946.26 34809573.03 19459009.08 Hypoxanthine 11966646.87 17923084.2 20662799.33 14737728 6301777.651 11485459.48 15111594.81 15650030.59 14899406.83 11831070.01 9525360.707 12998332.25 10324574.36 8749100.612 6011113.828 12938606.02 14527573.33 17161989.56 15104132.78 7363774.544 14772648.73 17091903.4 31703072.28 24913077.2 5854012.319 14240829.82 9586781.145 23144791.36 16575705.15 10224054.41 18032275.64 22569283.34 9670675.739 34212904.62 36250220.85 29641145.07 Spermidine 26951734.82 27574432.31 33303016.27 18424306.8 7948521.051 17550078.21 40158659.32 37121454.83 34979100.53 29971939.11 21637361.47 29979864.35 26267939.42 44627221.76 35922048.8 25067230.88 40801249.34 29529907.71 16130309.44 17145869.07 24320319.58 37736440.13 38341644.63 37710164.76 18431635.88 37920257.73 26284356.72 35088206.96 33068768.22 48011564.67 30491854.85 40494107.92 67798924.6 54202619.3 36300163.26 44573107.88 Inosine 25443192.75 18396301.81 32507755.88 17531886.86 7411276.451 14150232.81 11059828.09 12680632.89 20383198.86 16157286.98 15475312.76 10359017.4 4453503.65 11996462.69 6557311.09 8466728.404 10893661 8538092.888 18230450.29 14583375.05 16442457.39 20584501.69 36960552.57 30361376.21 14423531.44 13394046.36 16162079.5 28816307.92 32510684.59 18254028.07 14347407.37 30777639.67 8674717.087 33788690.73 47640815.01 49582175.6 Cytosine 3428336.785 8203300.48 8735657.046 6850459.044 2275407.456 4891450.929 17888982.58 10432247.12 8083836.045 6747059.268 9032050.939 8149692.658 10811664.5 22481666.42 9780920.56 10626929.2 20905640.27 8185043.293 6889497.758 3632066.297 4348264.966 4500944.937 6450199.707 4515507.258 5590061.387 4734814.419 18187299.64 7891361.803 13296845.39 14378700.53 12716060.81 12320392.25 5486217.619 8837822.162 12655974.09 16281170.42 Guanosine 5'-monophosphate 814376.9498 457655.016 1645759.087 859152.5123 193874.4859 959831.3653 2605054.865 3512302.01 280160.3198 925830.2403 1739070.477 1774198.494 2885224.761 5448293.188 6435386.531 2680825.879 3527053.854 1264939.18 1895975.702 458713.8248 2584432.262 657038.1417 621813.6114 1472428.413 332479.9255 1018215.845 259719.1335 325505.5731 1554637.137 44114.93522 54953.33689 4003555.279 69557.73154 333451.2218 6539884.974 311166.3311 Alanine 2883461.464 3669621.75 8520964.741 3927625.022 1550964.264 3540501.447 4535158.297 3146244.26 6418780.379 4657129.608 3218154.083 4962315.485 2131749.802 3427260.502 2406641.308 2145204.378 2574115.863 2319458.605 1837034.061 2754036.409 1427192.907 4124497.725 3819579.718 5342922.481 3359576.162 3243416.284 8088047.184 3850187.475 7749787.662 9803688.727 4364286.15 9142054.282 5848325.989 9202898.811 6469026.119 9059171.498 Uracil 2171110.186 1971501.854 3147670.424 2021976.129 977269.9654 1888072.352 3392613.044 3210937.008 3294141.711 3687881.206 2716681.642 3666588.6 2084202.004 2762105.987 2053931.668 1988548.678 3031952.343 2745934.514 2405611.45 1083267.584 1948647.83 2223437.539 2957667.571 2881752.753 1451923.72 3057961.957 1260594.159 3109360.154 3654527.856 1998021.139 2196017.955 4947605.62 1915181.159 4037677.863 3388608.307 4279546.606 Tryptophan 30070179.2 48781588.96 118073417.3 39035708.13 11580838.09 28940650.9 30376402.89 21352996.68 56698497.75 44793404.92 27771037.9 24024348.69 19997974.92 26566243.29 13574393.63 15987411.92 23228191.25 17401984.92 20394583.4 38666872.03 17025138.02 49049482.26 24491869.97 35590079 44772117.09 34182921.25 227512904.2 44410552.93 39667349.04 167492705.1 91522877.59 55767792.33 78731383.6 115611024 124479069.5 153699513.9 p-Hydroxyphenylpyruvate 69495.25463 43817.32466 76964.32301 29453.29289 14960.60414 37751.05885 50215.10282 89349.1602 21762.05127 15259.07931 35068.79843 23298.26044 35275.50745 29397.35095 26388.04058 11178.46379 46407.56653 12891.5415 5181.160626 2829.773675 9476.596636 1124.68398 6754.262845 8583.154392 1979.322712 2458.701707 5789.50966 8860.438324 2656.628391 283.2658348 5613.063902 3824.991641 9633.182185 5808.107002 3844.80704 5908.13224 Syringic acid 13516.79488 10135.22928 12290.74564 4239.755724 27017.13342 6514.059485 11894.09458 15525.06704 11785.70438 11255.60893 8565.168009 4920.799008 7946.391979 12014.33152 8299.698923 4024.119698 5671.787849 39053.65245 4888.593626 13198.77949 13220.62393 15251.78953 8310.07381 62077.90198 92597.49853 27411.08458 52803.20617 14586.71103 30656.50498 1046898.486 100397.4526 32225.8289 383644.6681 549946.4599 9568.444925 47487.0804 Pyrogallol 491277.4315 665710.7133 987252.5118 499311.6114 314803.374 303896.1192 1415057.268 329675.3674 839582.8195 592080.7717 378517.9367 344485.0869 623827.8173 773938.5513 217433.3347 411131.2048 678022.6326 925978.9415 236067.9965 323350.504 200615.7602 476393.8273 526239.718 616929.5789 268581.7597 411760.2085 2115852.593 637687.1105 429658.8478 1013258.291 779498.3861 563507.3557 917185.5109 703470.436 540049.4706 1352559.736 Aminoadipic acid 1081074.271 902131.2784 1410015.619 825444.9621 417378.1234 819376.7046 702998.6187 1224255.232 1200906.261 969601.9753 756565.089 1198760.159 603077.4916 726664.1201 583789.8737 704945.5344 900943.4158 559885.8699 323780.2721 471489.2568 655979.6935 1262584.229 999185.5384 1360944.049 411008.5954 1250584.983 237469.0773 899346.6772 586183.2885 285582.1096 512265.97 1587665.947 724688.5186 746149.0659 541159.4638 672836.32 Norvaline 84582950.66 152624844.8 343270473.1 144416182.5 38611939 99557478.46 112023057.8 100893158.7 223400730.2 161538445.1 108742977.9 93245933.49 91538125.86 120611554.7 68443334.77 71196348.41 109655937.5 90588727.19 73918879.61 145446231.6 50621508.58 202986468.1 90351695.06 132304852.1 160973313.2 79890796.63 690854744.8 163393858.3 180292456.4 604106227.8 298279293.9 195790282.6 485626582.7 449479849.9 388576268 559434715.9 L-Glutamine 3519349.854 5090328.201 13717032.96 8409137.233 2360366.09 7952346.837 7434950.046 5431583.297 9951609.595 6073343.16 4935957.549 9213757.466 4233518.681 6119789.806 5078454.441 4139584.992 4629726.735 4302997.127 3975744.308 4377973.727 3230134.685 7206745.733 5597845.411 7750468.628 7118879.464 3906818.982 20940518.97 4732245.364 13632190.85 19746400.24 9169614.198 23608035.07 8942354.59 11615902.88 12968745.24 18957686.26 L-Ornithine 840279.7376 1805341.67 3478273.596 1505971.959 353412.9713 884246.8341 1210148.274 877259.4856 2405143.151 1514892.308 1094513.985 825566.0292 949636.0219 1212796.516 574668.6216 665849.7034 1095251.903 956618.3009 673856.2016 1683905.088 479215.0807 2263577.992 855587.6409 1256516.196 1534604.099 766899.1252 5197672.29 1566656.532 1232134.783 4401326.576 2519758.437 1623447.023 3344115.829 3801947.221 3488467.419 4420603.466 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Polarity m/z RT 2,4-Diaminobutyric acid Positive 119.11 1.93 Isoleucine Positive 132.18 2.35 L-Homoserine Positive 120.07 0.91 2-Aminoimidazole Positive 84.06 0.73 Acetylcholine Positive 147.13 0.94 L-Norleucine Positive 132.1 2.36 L-Citrulline Positive 176.2 0.91 Normetanephrine Positive 184.1 1.8 Nicotinic acid Positive 124.12 1.45 N-Acetyl-L-methionine Positive 192.26 6 5-Methylcytidine Positive 258.25 1.55 Guanidineacetic acid Positive 118.12 1.01 Pyridoxal Positive 168.13 1.44 L-Proline Positive 116.14 0.94 L-Methionine Positive 150.22 1.49 L-Leucine Positive 132.18 2.33 L-Threonine Positive 120.13 0.91 L-Phenylalanine Positive 166.2 4.33 L-Glutamate Positive 148.06 0.91 his Positive 134.11 0.91 L-Valine Positive 118.09 1.01 6-Aminocaproic acid Positive 132.11 0.93 Beta-Sitosterol Positive 415.72 13.03 2'-Deoxyuridine Positive 229.2 1.44 Trans-4-Hydroxy-L-proline Positive 132.14 2.29 Sarcosine Positive 90.06 0.91 2-Deoxyguanosine Positive 268.27 3.55 Deoxycytidine Positive 228.23 1.44 Dopamine Positive 154.15 1.64 Isonicotinic acid Positive 124.12 1.45 2-Deoxyadenosine Positive 252.1 2.87 Cytidine monophosphate Positive 324.21 0.96 Biotin Positive 245.32 7.32 Adenosine Positive 268.25 2.62 Cytidine Positive 244.23 1.43 N-Acetylglutamine Positive 189.19 0.97 Betaine Positive 118.16 0.97 Indole-3-acetic acid Positive 176.1 9.84 Histamine Positive 112.09 1.45 L-Arginine Positive 175.21 0.88 L-Lysine Positive 147.2 0.76 Thymine Positive 127.12 2.56 L-Carnitine hydrochloride Positive 162.1 0.91 5-aminosalicylic acid Positive 154.15 1.66 3-Guanidinopropionic acid? Positive 132.14 0.94 N-Acetylornithine Positive 175.21 0.91 Acetylcarnitine Positive 204.21 1.45 Sphinganine Positive 302.52 12.93 2'-Deoxyguanosine 5'-monophosphate Positive 348.07 1.56 2'-Deoxycytidine 5'-monophosphate Positive 308.07 1.43 Uridine 5'-monophosphate Positive 325.05 1.4 Choline Positive 105.1 0.88 Creatine Positive 132.08 0.93 Hypoxanthine Positive 137 1.53 Spermidine Positive 146.17 0.69 Inosine Positive 269.09 3.01 Cytosine Positive 112.05 1.44 Guanosine 5'-monophosphate Positive 364.07 1.59 Alanine Positive 90.1 0.91 Uracil Positive 113.1 1.44 Tryptophan Positive 205.1 5.74 p-Hydroxyphenylpyruvate Positive 181.05 7.91 Syringic acid Positive 199.06 7.27 Pyrogallol Positive 127.04 4.58 Aminoadipic acid Positive 162.08 0.95 Norvaline Positive 118.09 1.02 L-Glutamine Positive 147.08 0.76 L-Ornithine Positive 133.1 2.12 METABOLITES_END #END