#METABOLOMICS WORKBENCH Lu_Group_20220309_205810_mwtab.txt DATATRACK_ID:3121 STUDY_ID:ST002098 ANALYSIS_ID:AN003428 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 POSITIVE 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) 2,4-Diaminobutyric acid 7684.460138 8384.068895 8145.302379 7089.613854 11528.50982 14503.02176 15748.77997 11508.60371 9930.566786 17396.26222 18237.43193 17630.2443 10840.85742 11922.17188 12672.04294 15921.0172 15680.0293 18062.00578 6472.520111 6086.264975 7569.084643 4133.525742 7473.71896 10407.30355 5799.755372 5091.896603 4207.673633 5164.238609 5935.541912 6765.351819 7117.666868 5861.429481 4656.741944 5955.835954 5949.091547 7270.277831 Isoleucine 32712312.74 32617938.83 16367955.53 17323389.07 14491889.36 14658467.29 31930979.89 32614249.47 35783850.81 27192847.44 22170260.37 23385397.32 40949059.83 25968774.69 37846991.3 38939923 32672848.47 35524433.24 61249417.74 35120414.48 41815968.62 34530432.21 28473153.55 25205518.18 45248798.06 38748771.67 36884343.74 32425923.71 30340964.78 41403206.41 37674327.75 38297508.3 32099578.2 40747970.05 43693528.7 50054222.03 L-Homoserine 63744.82394 62485.56064 51013.27755 42626.18575 53103.12705 76350.92656 101315.0447 124409.0192 108668.414 97637.21532 105156.3208 105770.0195 133740.0832 93463.77185 162041.0593 130756.3991 102018.605 121228.6012 64649.30446 55739.99077 54365.64415 54778.21411 66622.67541 57933.41988 68325.00918 58924.27091 51828.10702 58632.85885 43672.86199 56057.7402 84641.2645 73905.84079 50214.98263 72830.78806 67863.63956 72628.45526 2-Aminoimidazole 2352.264583 1319.407156 1467.392655 1040.710861 1594.191435 1630.927371 3341.346397 2733.856385 4457.672885 2998.095764 3105.681318 1831.18035 2085.572673 1982.2024 3919.908306 2599.20658 2768.204018 2102.132648 1231.690599 1083.323822 968.5647628 1053.525983 830.2979535 223.8377798 930.5521656 1002.008461 375.2534196 1187.913374 629.4166329 2288.848004 1897.166863 675.2556635 1200.276323 1666.176668 1467.954533 1840.474733 Acetylcholine 4102.864761 2738.942765 4974.816333 3960.663943 5513.395151 6780.35382 3891.986066 3842.304823 6174.34063 5325.412353 5382.591517 6815.630805 3796.802449 5877.261983 5243.640818 4631.778795 3249.187341 5253.62431 2870.185851 3286.437101 3695.018035 2793.079892 4990.94449 5375.117283 3261.169748 2898.001112 3009.130052 5380.917369 2752.270863 10752.27345 2620.395014 3448.222683 2192.046146 9046.315607 2306.14074 3604.213424 L-Norleucine 27313881.6 24720116.3 12505905.11 13063496.95 10847912.9 10246245.29 23336856.06 26037613.11 27472501.14 19242758.19 17800457.51 15188038.96 24664459.41 18767328.07 26066444.95 26327058.86 21105647.52 24271425.65 35183875.64 22501198.49 26706886.76 19634638.22 20857687.71 15768975.04 27128098.02 23904950.53 25009135.18 20629703.53 20957427.43 26335805.15 22089699.61 20798110.1 19509688.29 25092190.31 25558960.9 28905280.68 3-Phenylpropionylglycine 155371.3756 38504.21204 28315.6733 22748.77236 31831.97595 39194.53699 25036.71247 14539.07887 23959.01411 21353.3203 37926.51615 16192.54068 14969.17913 9664.77269 4600.65381 7432.97188 18297.72844 9788.195588 53052.45317 30417.37887 92224.47469 42969.81875 77020.44851 52161.7001 51073.00685 68595.00182 28720.33386 23541.79955 12487.23687 1444.109722 72125.68311 14296.31298 59231.18463 23535.14636 41779.47025 63335.66078 L-Citrulline 19504.42453 20032.72988 14123.24002 12043.03866 15899.08513 18656.58253 23220.75631 23269.83523 43819.59973 23288.2096 19975.36754 15890.27849 22977.31997 24051.55811 22627.48513 23522.221 11422.36161 13296.41077 15758.69966 21980.93318 14748.7397 17261.88135 21439.00026 16796.08338 18907.07007 18981.44189 19099.59229 23036.98419 16579.07267 31307.99028 25716.68192 20719.66617 17821.06145 18182.87328 18959.81036 20104.03357 Normetanephrine 6260.656498 4350.343548 3913.321605 3949.774194 4700.589951 5060.787173 13675.49853 10127.20476 16489.21595 17194.50859 15705.73659 10907.68744 10987.80577 11424.04025 13494.25185 15383.71466 8128.779947 9173.526915 6578.469715 3445.674307 6764.727902 6413.565602 6968.772524 8030.123888 6764.811405 6427.342598 4897.72912 8429.698819 3783.339048 5806.063201 10712.62274 8566.714442 9998.367105 7849.019323 8372.700339 8660.796279 L-Kynurenine 110377.9597 110749.678 108213.1932 80218.85785 91697.96644 107135.7838 94264.29927 77159.57312 293263.3914 243148.7491 166706.5438 186072.1171 136960.4207 146761.028 154636.5229 91123.88028 108313.1429 116901.491 363789.5616 193741.3032 301593.1424 265846.8925 200607.1633 146204.9562 278433.9292 311386.1576 161806.2416 227752.5543 134185.2518 238582.4368 206731.8031 264406.117 412927.6107 396644.518 457890.0489 359881.5721 Nicotinic acid 4930.660271 2956.907893 2521.428767 3695.167899 5658.972951 5657.205194 6546.583928 7027.547484 15109.50288 7916.679226 5710.062633 7565.419024 6471.414361 3641.862968 7829.299551 9110.273086 6991.339982 7529.370736 1909.196151 2003.102922 2631.720791 2335.282006 2375.284428 3170.694023 1534.853342 2441.704285 1972.699339 2261.399837 1322.227182 4470.546117 3194.465685 2134.104233 2200.252645 5888.756932 2517.148776 1560.343037 Trimethylamine N-oxide 61323.63998 41462.63205 34387.38023 79856.01504 48841.26548 69903.13568 67854.92339 55022.05186 18597.23013 32338.24942 83391.82906 77699.3901 47044.73567 22382.47629 13618.39247 16106.71022 16387.7038 37879.76062 21557.13449 12751.40611 13006.41979 18780.31366 24878.29188 34500.8911 18533.29129 20402.46046 15132.06218 13112.09879 75988.217 164814.2789 15886.12931 17838.98934 23478.30961 10847.38334 28129.33035 24196.07356 5-Methylcytidine 9954.546365 9654.419209 9535.685831 9293.200691 10185.82512 12032.32844 8610.517063 10248.6819 7893.703998 8806.901901 10639.05498 7603.118359 8000.990282 4754.549178 5701.521472 5772.253087 6112.567667 5897.340302 4170.799325 4152.080726 5420.471851 5876.319433 5856.054086 6798.979994 3976.749036 3392.490765 2924.97415 6281.172746 4703.69117 5295.417519 5642.161172 4313.499148 6670.379316 4971.237214 4354.838422 6505.894923 Guanidineacetic acid 4451930.632 3764155.638 3201455.238 3481741.369 3140790.968 3363456.006 5920917.995 5647754.217 5503080.524 5443754.076 5422307.943 5244228.419 5674152.143 4251392.139 6484044.502 5101962.371 4774647.305 5215328.25 5182466.413 3644050.282 3652790.273 3287341.178 3362017.003 4544593.613 3994644.369 3634657.627 3569501.592 3869370.083 2783585.555 3586633.444 3540258.703 3457828.455 2966286.449 3822527.442 3851767.089 3992276.118 L-Cysteic acid 38400.62466 33664.95032 33187.15624 35361.70957 36232.16666 39674.02001 29508.30251 27411.59308 26631.49298 17660.21269 34714.63632 25879.57496 32067.54241 22646.4444 28440.89711 31556.11372 24684.60875 25093.76268 25689.79226 13271.3104 19281.15172 20209.1484 21660.97465 24256.7396 15891.64619 16884.63914 15645.50026 12796.10003 17640.99693 22088.18388 12913.61989 15112.82077 15219.595 11576.13608 18810.34235 21013.52515 L-Proline 1220008.294 1028784.589 948676.1796 997727.2295 1009366.912 1201211.62 2150756.147 2002561.466 1950655.636 1739036.96 1168076.715 1505888.705 1693746.241 1683379.748 2358124.557 1922390.243 1577815.474 2465233.561 1003415.084 1387932.352 904327.4147 841708.0629 871571.9352 671451.06 1045980.416 668755.293 789649.0839 1021275.305 929960.0757 1224089.64 1287526.98 1064425.585 1147167.024 998891.1575 861295.9287 929146.5581 L-Histidine 55408.42198 45940.36594 32459.34903 40889.27971 40907.02316 44053.83978 60694.90313 98278.47727 63797.1551 68619.07325 43635.41565 101649.5531 82645.67507 90764.78035 131407.8828 127030.9694 91566.9261 109269.8383 43476.20298 41437.58109 30328.42923 42437.23234 40902.4916 27656.14593 24619.82588 25916.87538 28544.86946 26530.9758 28933.00636 34261.24068 43865.37849 21006.29922 16033.07327 31442.74313 28126.98294 24667.72752 L-Methionine 576187.5734 514458.4424 613748.6919 542948.7033 567099.996 884468.0011 892910.7069 1073418.507 724120.2973 603835.5239 871028.7951 1120246.802 992812.9134 717692.1393 1587324.966 1468905.994 1059034.548 1718451.213 347778.4762 485016.3695 381282.8683 419998.8051 531969.7091 496811.0584 339109.6859 313594.6796 316064.4424 496270.9989 407691.1416 351103.2149 533218.562 348537.7725 555198.7496 411742.6771 356024.6177 441018.2518 L-Leucine 33248836.98 33780111.32 16848626.21 17837292.34 14189567.09 14621283.2 32128801.08 33612594.72 35943398.53 27203201.94 21440564.36 23385397.32 37951013.71 25045685.46 36694400.33 38939923 33880811.36 33439593.52 56947298.44 33079068.97 38776180.4 33185788.24 27761998.53 25205518.18 42379055.87 38748771.67 36884343.74 32424140.62 30340964.78 41403206.41 36013070.67 37211175.51 29468252.67 40747970.05 42804906.7 49945839.74 L-Threonine 44643.38707 38708.94045 38460.86852 33424.4997 38457.34044 49191.312 93665.44069 92355.20033 89344.57182 86332.76615 82776.57528 77675.89396 99548.49715 71651.24597 112301.6247 100563.6806 77202.67306 96575.8958 53583.1492 42108.143 39578.42104 43016.37369 51835.41987 45783.60888 48707.65531 48197.03116 42730.03021 41398.07373 34140.88812 45520.481 68026.21103 51027.56469 40575.80679 54887.6566 49634.55532 49212.1066 L-Phenylalanine 26956145.76 24605376.39 18587629.08 13235167.09 13665959.07 15387710.89 25287390.31 22948550.27 37095146.08 19384801.36 17487883.27 18229628.83 27295010.88 26321351.7 24462717.31 22904018.79 19954447.78 19889363.6 35058567.26 33221316.62 35066028.83 32720719.31 22630142.27 21703551.94 36251795.23 29446455.12 29805754.67 36044355.5 24323411.7 40183518.13 24698431.12 23640939.38 31339705.67 35470575.17 39311046.44 36842213.49 L-Glutamate 47921.95168 12383.78347 24831.40349 11897.39766 13472.158 36064.81214 147452.8523 64401.68898 237225.9172 82138.88604 99324.50092 89523.82507 150397.6064 194354.8581 168286.3584 198451.2943 75246.05383 93943.49977 52066.20834 37844.77263 46901.29647 41696.53264 51521.55116 38968.01738 55434.86118 60126.36155 54694.91639 56648.13736 33033.11948 60151.26866 112856.9213 112781.299 61927.85115 90100.58026 78126.30966 89208.12544 L-Valine 7415137.548 7448931.199 6727644.924 6398983.416 6406422.655 7159547.369 10723977.33 11697921.65 10521846.9 11070841.1 10510975.86 8594992.447 10111908.1 8635616.032 11334768.82 12085446.34 9361124.244 10285170.68 9428129.709 6617817.456 6994165.82 7204236.684 6578146.018 8758528.13 7731987.842 6748354.605 7012776.981 7529532.568 4908955.813 7101292.757 7468980.629 6928622.919 5947095.183 7453990.715 7253796.623 7533323.016 Hippuric acid 478989.7657 127272.056 176017.4135 115745.6461 137078.7826 230115.6963 160564.5021 107895.4835 337766.4051 129280.8063 169211.9578 159382.8015 105262.6724 97125.76652 41656.88206 40128.2591 105488.2618 79335.15943 172953.9231 190518.7908 483893.0407 418860.5531 468130.6689 292153.5918 432152.6185 504048.6974 458835.404 232735.9523 194529.141 143216.1645 441160.9669 117455.7448 720964.8527 186271.8928 435699.1581 505441.8778 6-Aminocaproic acid 66039.71361 46455.29532 44480.27498 41061.48808 38217.7705 50716.88922 64785.35339 48239.52225 92275.8727 49613.15861 51419.48677 40684.97473 50538.41844 62198.23834 36902.75127 57359.89763 30024.90637 45104.60437 46661.61101 35713.64266 42197.56814 33000.15319 35513.03837 26101.56098 37468.16284 31119.79018 28883.26784 39373.05218 30307.30529 53118.56403 30177.22767 36642.93294 28986.73313 35898.65298 36041.27844 38039.0018 Beta-Sitosterol 13797.23603 10632.25415 14744.53307 7869.980646 8161.684756 51005.76394 9843.339103 24026.64189 1711.388518 5053.515166 8431.004782 25175.91288 3091.862846 4760.796521 4094.118604 7608.244949 9751.866258 25510.68572 3456.082614 1918.243073 1575.371509 4724.410889 5172.366574 3232.652642 3053.887882 3639.677887 2947.866303 2030.680899 6265.014502 294.0196317 930.6818193 1224.765317 728.3389303 1392.187448 723.6326636 517.3033268 Trans-4-Hydroxy-L-proline 31730137.03 31511657.02 16352709.98 17016964.46 13959120.88 13703702.4 30869054.79 31906232.32 34258042.08 26691599.91 21266532.84 22406122.71 37951013.71 25805001.59 39621705.63 38939923 33046695.77 34004488.98 60222521.74 35920961.73 41972200.94 34207256.4 28472853.1 25205518.18 44510303.69 38748771.67 36884343.74 35216470.37 30340964.78 41403206.41 38060025.96 39398215.52 32342868.02 40747970.05 42986617.42 49945839.74 Indole-3-propionic acid 27222.52173 42152.19554 51342.92744 30029.16557 53904.52993 56907.52114 30979.25403 32807.34114 26752.92006 34715.09252 33512.06796 36175.774 24941.6519 30404.03559 28715.37079 37630.62588 23267.23033 41266.16103 40150.14829 82809.43504 44938.43155 136318.5831 141169.7854 127526.0709 82214.68346 165133.3162 55822.18934 90942.58733 129695.8673 38769.17144 139506.9524 67742.60728 333437.7479 61018.25037 124140.5806 67265.4092 Sarcosine 43672.39804 32456.63013 40087.4883 26368.28379 35579.85551 46821.12081 75137.68719 57237.1642 88700.06834 71991.28451 56058.28965 59197.12799 73907.70709 76123.85662 85463.49524 72832.13426 55408.14761 78622.02776 33311.5464 36839.37448 35238.96264 29753.56989 36042.47554 38573.6756 30085.26962 30547.93314 22001.62509 29520.83025 21339.02022 23238.58467 39675.64544 36825.54768 26240.02514 31094.79763 26867.15216 29100.63872 Deoxycytidine 40241.13286 37000.59482 34875.84687 25703.87944 29354.39645 38312.46228 46053.9971 42297.70745 45086.11266 65092.30041 49240.14591 52932.63658 27433.95249 26983.28465 19302.61088 40623.85036 30306.74183 40310.00981 17118.83958 21960.89665 21629.20703 19094.51976 22676.15539 31801.4115 20044.51601 18596.53754 20790.63446 27333.38027 16122.75004 29733.04843 14442.90989 16503.33838 15787.15922 20811.24531 20005.88989 25873.66701 Dopamine 20504.3687 18366.61323 15525.6199 15106.92776 13807.57396 15914.41162 25490.37005 31648.76663 11927.56762 14017.18536 16806.06622 13455.09554 25344.24675 14510.42914 19382.87578 22573.77683 18052.75849 22718.17687 11117.6881 5826.960195 7684.518435 4966.564398 10442.53806 8890.319754 7177.59538 6220.132557 7062.955155 5056.388017 8170.438121 11276.36918 11456.17524 10401.62052 11283.93838 7796.612282 10448.16613 10780.70541 Isonicotinic acid 4656.793064 2991.26702 2810.142329 4022.604756 6632.679547 5842.831472 6546.583928 6326.267643 13706.99647 7327.892133 6786.650179 7565.419024 6469.066258 4181.290541 6548.811457 9110.273086 6991.339982 7529.370736 2199.02348 2419.327275 2404.776022 2298.530323 2949.22445 3970.044231 1907.809247 2439.727852 2160.336194 2093.270311 1681.507158 4470.546117 3061.695971 2598.546035 2272.75005 3565.031647 2225.603041 2214.708686 Biotin 18087.31936 17379.7514 15726.24444 7503.302426 7057.374963 10778.87506 6746.130893 7275.79106 17212.24958 5550.828308 5482.409973 4652.030172 4687.259294 4647.685934 5795.634154 3618.694256 5732.982365 4396.039952 15995.19472 33663.04067 15882.25849 35597.175 13948.80809 18655.65351 23308.03738 20248.25421 23398.72583 33733.27437 8721.320519 25296.4038 11143.36046 8189.597868 19271.65696 5722.301174 14401.67365 13934.17984 Adenosine 283522.2258 918090.3689 2549859.716 3068117.063 6371420.784 5570983.898 660961.3113 420090.1461 223153.4637 850924.5123 597665.4252 717773.1855 277675.556 269427.9267 523348.9498 652461.9632 371445.6312 641372.3753 190657.2149 107435.2677 177347.3811 776279.0505 2449836.68 1817332.953 325749.01 313814.2033 297331.7966 176591.5056 205759.0529 95182.476 563082.1322 537354.8988 504051.8169 886956.4767 488878.3077 467029.3887 Cytidine 294396.4465 296324.7796 273465.6733 250886.7575 281125.1397 324765.8407 288578.2276 234825.556 282359.4479 192786.9714 221585.9913 251808.6714 200199.4235 143561.2111 110616.9712 215138.9559 122401.3384 231821.4739 100010.5145 123709.7669 135205.6323 153921.7634 108759.5498 221027.639 78872.56666 62705.40064 69670.56127 96307.518 118568.0593 167803.6045 68966.19877 71308.39509 70182.37573 174793.2191 55684.80188 82940.71933 N-Acetylglutamine 28211.19269 17598.21931 14119.8102 10910.391 12417.39164 16779.82947 24615.88302 16811.03687 21004.79575 13453.67199 14179.29872 15479.89456 25104.56693 21310.46813 25120.98557 27240.28074 12211.59396 19779.02157 17306.22909 6247.582091 12909.35378 8826.661843 8706.709137 6544.547973 14831.48681 11667.22228 12187.72843 11809.09034 8941.152253 13676.30529 14478.72189 14925.42857 8567.503574 39423.45035 14844.40352 15806.41599 Betaine 404993.2376 511482.5034 441210.5706 656659.5322 703786.0858 697109.2591 1802114.323 3389964.62 1456802.057 2495099.086 1812361.908 2077372.067 2305294.027 3431790.293 4860800.43 4177787.086 3510720.197 4717358.176 952855.3946 1382697.623 784666.6063 760765.8068 878066.5133 873918.1586 980114.442 1021821.685 869218.2305 1095960.672 772140.479 714713.9156 2651209.594 1623196.108 987581.8493 1625506.702 966213.5953 956271.0647 Indole-3-acetic acid 53406.08092 37228.5809 46578.10073 66248.31377 59013.53222 50236.91145 142529.4986 157531.0875 85764.21334 82885.46938 103263.9132 132086.1291 75609.86181 92818.04678 96249.8971 157674.8294 85749.46282 139246.1491 93705.85438 63898.97995 86588.82531 88436.07308 95918.26853 100542.6829 91956.6392 97523.37881 77580.2622 76665.08645 111506.0557 19864.34229 83743.05005 86427.14762 161304.1689 83000.5379 104853.1158 120145.1393 Histamine 250111.4436 196417.5952 209123.0109 231902.8397 574739.4592 1149833.676 311033.3976 162940.7207 292690.4451 194241.615 172779.4954 309963.9497 249611.0304 233392.8427 325762.5676 221254.6383 340290.0501 242364.1305 191411.0333 224364.7194 214778.8927 241573.2714 248015.7749 532244.9278 256015.2193 194654.1669 225266.8974 186175.2068 396224.5674 509035.9441 315415.3195 193056.6946 301732.0579 84270.921 189286.2629 187669.968 Tryptamine 285.4351497 260.5281875 341.3214899 276.2734261 616.1775417 579.2623197 281632.7413 111991.3232 69178.45937 231130.9096 126322.0564 166763.1936 85745.08746 92511.73146 149550.0005 126382.0945 85251.60639 148581.0432 10114.77261 9938.039056 5385.768146 3545.785699 4357.759175 7080.939944 22990.51055 22301.58316 21636.21885 19351.33031 6673.23906 1629.572889 97842.98825 63561.04793 25883.97172 48547.3235 36411.45891 20554.92228 L-Arginine 91198.17319 76388.47284 41871.1565 41420.41681 55263.35019 45715.98627 12123.75128 7771.105672 15641.29568 4729.198716 8335.472448 7775.320801 8610.253594 12489.50865 9067.307368 8643.153138 4452.022083 6401.364716 15443.84801 11713.38726 9845.345215 13085.12971 11917.74952 8478.337561 10759.65161 15299.13304 17899.2547 12722.2758 7845.638945 26372.98414 12719.48584 13681.27701 6492.126896 12495.6258 13310.29041 16779.62957 L-Lysine 320480.9229 260624.7415 203716.9858 225478.8914 270003.0016 317482.4903 488259.1022 641838.3677 447295.3612 420279.5728 374285.368 440109.5484 434784.6188 596357.4252 1200332.952 795816.6718 554992.3105 798137.2355 239783.3659 274254.8005 244847.4049 200405.0187 283319.6691 249926.4035 198601.6555 185518.6612 152950.8685 199665.4231 190644.7813 277569.4147 208754.0893 177940.7543 160638.2156 180025.0205 183877.9122 207513.8427 Putrescine 5685.264709 5369.615553 4851.944597 4278.109698 5189.535003 5188.121796 11763.57139 10393.40319 9732.20113 11451.69818 11077.03558 8254.343384 15038.33543 11177.49482 11369.92035 11093.53169 9323.669365 8495.703365 5945.937491 4169.220329 6267.085109 3928.273136 4942.774901 4490.520485 5016.340463 4065.949323 3952.356406 4982.423762 3318.235939 10741.33504 6935.455998 8417.328475 6559.123264 6499.433814 5486.19754 7054.319949 Serotonin 1430062.626 1259458.764 1313687.879 1325856.813 2013034.379 1592456.973 1409666.229 1034323.027 1116088.182 1565570.208 1487606.34 1257247.96 829570.0702 1039478.296 1042710.526 1134104.86 932251.9582 1142624.296 1434801.319 954467.8723 1543033.04 1288091.054 1333596.293 1417546.796 1124856.549 1249267.322 1115084.018 1020082.063 1203451.434 1492027.379 1274389.277 1233438.999 1637344.599 1561429.692 1694677.557 1789281.03 L-Carnitine hydrochloride 206816.8824 130985.3559 261913.5456 157411.163 182974.9977 244147.5373 262389.481 245165.949 304864.1294 254258.4234 196826.6401 159904.535 236029.2552 225112.8106 268897.7633 345234.8588 157833.3333 202394.5935 198230.6965 167430.2389 216832.7255 199044.304 239535.7249 190535.8771 242389.0294 200548.1968 171900.091 160398.3662 164577.0118 440609.4621 137155.8447 191451.2649 146733.0769 190730.7644 150143.9388 196951.0407 Creatinine 12187.20033 10471.8097 11463.89563 13838.0818 15393.38225 17330.52306 20571.30693 16461.04029 15111.14751 15153.3507 17598.06812 16816.38083 10138.82216 10996.69131 10011.75705 12913.07074 7832.197172 9514.656249 5811.483178 7512.40722 6578.287384 6631.899088 8022.335365 9619.392337 6806.021163 6125.561609 5168.270042 6376.670457 5865.145792 7391.19174 5370.062951 6560.421833 8770.543365 6718.510182 7727.088693 7984.281371 5-aminosalicylic acid 206396.7163 165091.6237 175403.4717 128750.3965 107121.1631 181021.5248 242362.8688 205600.3657 178427.6562 177846.0715 174687.5103 138039.454 165789.0873 148345.8781 129047.7277 176141.4409 110740.2686 184402.3169 129352.6789 120883.4468 110952.6723 85873.93832 94458.11091 84485.13475 81274.68189 86779.40913 66244.64732 79890.03098 82645.32914 108768.1811 94130.59211 89000.40422 108385.8928 74247.25085 94456.12657 106360.8539 Hexanoylcarnitine 2704487.349 1844315.281 1333128.427 1690195.912 1905579.441 1934801.663 1552763.769 1262755.372 1412666.504 989016.4185 1416067.068 1361028.634 1515904.634 1562973.098 1424861.947 885388.2945 2522172.881 1447391.306 1561527.743 2105353.262 1313926.773 1321793.287 1672488.525 1518029.725 1164192.312 1230198.9 1016229.597 1309598.923 1775771.182 2325700.583 1423065.276 862014.9786 1108123.306 1064832.248 839522.8853 1262196.148 Palmitoyl-l-carnitine 2424167.386 1749797.69 1388146.147 1999209.818 2634517.805 2798239.694 5782482.979 4584758.443 2825040.483 5085815.057 5445279.637 5830113.4 3309771.749 4145353.665 5904352.775 4564038.441 6117736.297 5211021.796 1510672.078 2368169.124 1498579.185 1640009.551 1973415.592 3467023.728 1281577.028 1417614.533 1223450.859 1744111.919 1427751.743 563421.7681 2580394.251 1483379.351 1269260.98 1137717.09 797958.0248 1358668.819 3-Guanidinopropionic acid? 5462.070418 3521.138193 4395.224656 2787.006019 2643.761727 4673.748532 3901.194935 3955.370258 6120.325925 3834.470567 3924.221196 3379.454253 3613.717008 4727.369102 2903.957874 4195.700999 2750.593019 3057.439097 4251.012656 3257.27402 3406.785731 3130.083063 2145.722988 2047.387567 3123.420177 3437.072424 2971.632131 3175.117043 2816.206315 4327.079847 2752.007768 2552.158914 2892.956826 2636.170734 3174.486961 3212.618631 Daidzein 5558.683381 5154.188209 5966.469317 4491.678457 6960.140339 7982.188688 9665.543581 10265.12239 5085.322416 11752.96911 9049.438575 15495.50076 4563.582038 6388.106839 7084.342571 7882.419336 9426.369597 10237.40618 7266.752156 7532.089682 8247.630986 9883.383892 10937.68415 11731.29495 6846.067174 8607.270487 8016.211006 6619.475305 7655.546641 2882.160886 7237.78767 5903.600209 6379.564713 6263.491966 6792.147951 6858.074305 Acetylcarnitine 9450204.853 8174765.461 7684152.165 10081225.26 11718097.58 13099778.23 11883719.66 10768567.84 9874151.696 10478058.95 13362361.67 11114672.38 13172779.75 12047555.74 13527627.48 12590257.89 12427974.38 14663454.48 8284894.259 10262737.55 9962754.701 9740400.537 12782302.55 7509761.792 8300323.409 8187627.874 8381782.266 8755049.904 10488264 10360751.24 5478691.435 5159294.244 4507349.547 4868016.877 5242172.155 6801375.308 Sphinganine 80444.30977 50216.98948 60740.66972 65784.02117 92117.61507 134704.0652 179803.6183 146632.1976 86727.93033 178518.6118 240827.9429 245799.9498 117759.3256 93930.65105 138735.9065 242960.6566 164571.4376 252093.135 30654.38155 22577.57172 25507.77423 27563.91599 52518.61703 61182.28766 29428.80536 43208.40492 36085.13953 30294.58698 44846.88169 16314.29701 89367.52766 67601.03056 47055.57078 46843.08546 25013.7113 25960.87692 5-Hydroxy-L-tryptophan 12121.01459 12999.68331 14327.40154 16560.61758 22457.537 22078.16663 22382.71347 17179.99632 16250.70927 19964.46403 20322.90335 19378.95331 14494.97944 17722.06132 16872.83958 18003.1977 18563.93532 18511.00968 21875.32123 14312.82284 20678.3945 18519.74773 24469.08192 25573.62222 15735.30647 17808.27108 15666.95393 15023.13641 18195.14994 19645.79517 19569.76675 18198.29492 19235.45654 19196.79488 23479.39648 21277.86916 Taurine 37879.09094 36150.33402 41526.84336 43004.12488 50374.89335 65509.75202 59277.12996 52695.49566 45136.5112 56279.22902 63272.60437 57967.96986 61797.13595 47612.86958 52001.572 57646.91258 53671.44258 64842.87479 19293.00092 16795.33751 21216.75325 21513.99427 26817.64591 26611.52661 15964.84669 23112.04292 15187.77722 15308.2747 18129.1828 19956.09629 17671.03059 18412.12974 16051.42864 17419.1636 15748.16716 15447.59225 Choline 75761.02322 81120.59427 82346.62203 84927.20552 99472.08041 110115.2368 133297.3792 124876.4379 86174.79343 146597.9551 139051.9823 116854.1883 96014.49211 78524.23546 92631.1311 118483.783 93516.27978 115534.396 49909.00845 51454.37485 46824.65383 47381.69508 55008.2185 72977.82426 42133.42271 50533.46726 43195.84416 44873.95402 45818.56544 46527.49907 60888.62371 48371.3116 64607.85594 58116.65755 54433.60262 57882.97401 Creatine 2966131.596 2458980.85 2286498.517 1912990.917 1444632.723 2317174.318 2631693.883 2250791.174 4413215.288 2251673.152 2399338.045 2108470.88 2785138.292 2730652.377 2250598.048 2304464.213 1415964.739 2284244.379 2276857.016 2228716.73 2124525.225 1781087.494 1715083.278 1420242.453 1813534.392 1613625.8 1500942.081 1935063.584 1503214.252 2131019.086 1709086.552 1592037.41 1888787.948 1552385.014 1972239.505 1963647.648 Hypoxanthine 33840.2255 105359.8407 38687.95018 128354.6142 79777.48243 135613.4008 1730.11729 2009.981511 2064.485266 2883.756405 1676.542787 1782.451379 1188.105244 1036.748468 2462.375782 3071.467289 1785.121165 1788.45151 1102.238168 1204.131058 800.1606218 2839.833157 3216.596699 5140.235373 1254.564011 1417.947008 1153.944331 1505.656101 1900.60423 1944.909974 1949.404761 950.0010322 1107.991517 1457.816935 1005.715201 1356.745654 Spermidine 267575.072 244879.2471 244196.9256 119756.4897 187255.3041 320804.7382 493240.7237 440824.4106 516948.3781 394636.816 354666.7822 427459.752 268653.8436 364500.3774 382284.4131 454843.9363 351921.1249 381686.0157 159948.2927 150429.9371 151150.8145 140992.4614 177164.132 169790.7924 96695.86902 103632.3473 82567.91356 179644.8348 114964.3975 198791.8915 171114.467 145925.2488 171707.0233 193498.9873 134061.5239 259746.5458 Inosine 47496.70415 110708.9031 154605.1511 186061.1036 311855.5559 283223.7518 22096.80239 14412.98444 8541.334407 25139.79622 23532.83301 27862.75985 8512.531069 9510.257997 14714.40999 21829.06086 13026.8387 24941.99119 8109.301754 5672.427844 8559.200137 39757.32126 120057.9713 89632.85555 15052.85848 14300.52484 13530.5264 9498.795039 10638.71263 8045.902589 24650.25067 22686.76245 22605.01995 40815.63275 22671.04961 22591.21585 Cytosine 250111.4436 196417.5952 209123.0109 231902.8397 574739.4592 1149833.676 311033.3976 162940.7207 292690.4451 194241.615 172779.4954 309963.9497 249611.0304 233392.8427 325762.5676 221254.6383 340290.0501 242364.1305 191411.0333 224364.7194 214778.8927 241573.2714 248015.7749 532244.9278 256015.2193 194654.1669 225266.8974 186175.2068 396224.5674 509035.9441 315415.3195 193056.6946 301732.0579 84270.921 189286.2629 187669.968 Alanine 98704.33313 68639.94844 93981.67784 75973.86436 93855.15206 114747.8517 202127.5151 151555.3108 221785.2224 174353.5574 166464.2192 197613.0575 192976.7186 196365.0315 224742.3155 210137.37 139063.8632 196621.6384 101385.7433 118824.9986 92555.83534 80389.59823 85491.31439 89737.73283 89396.7686 87593.71609 63210.2902 92563.85886 61147.57804 67043.61929 111142.5972 109697.596 80754.64818 94026.84863 77107.42916 95016.71262 Uracil 19839.57493 16664.06113 24454.96108 24268.57905 27899.07729 39939.59896 63288.75706 34958.30766 21430.6769 58431.06182 47079.77594 45232.52965 38470.28332 26735.99268 28568.89901 31664.79059 36553.54144 45655.0661 7565.656595 5997.015649 8591.290697 7384.955662 12271.0996 17206.58888 6938.324501 7305.255132 4265.669451 5031.689675 7658.525698 4638.662576 12508.03126 8065.221427 10728.09655 10288.3072 7720.158904 8509.418475 Tryptophan 16865097.81 16627600.63 17719381.7 14858235.25 18388613.3 19223699.79 24571021.05 18425456.46 35787807.48 31710966.19 26609879.66 28199885.02 19393858.82 18620327.84 23699619.14 21581584.09 18632349.09 21112104.94 26770728.21 22974145.26 24296505.96 23159045.74 24125149.8 19865588.69 21123662.81 22783345.13 22883760.25 21061488.72 15033886.94 13984126.44 21307180.75 26042895.19 23281897.27 27998793.87 29031190.06 27943046.64 Indolepyruvic acid 114435.0169 84640.15984 76203.07032 54512.66046 48458.0675 43858.86366 251227.5771 169008.6871 189476.9349 223894.1684 196221.1331 140496.9239 181793.601 162408.5264 246900.5961 255363.5775 193146.2575 260853.5228 203478.0347 104767.9275 163716.1172 120150.4018 75067.72931 80712.09556 243899.2653 187412.3582 126427.9267 120873.3332 64547.47996 28495.02484 220508.9756 269497.3101 241533.9519 289498.2639 194804.203 214260.247 2-Methylhippuric acid 11160.6959 10991.06212 13218.19635 8105.501503 9655.072184 14838.9029 9734.061409 5937.482676 13266.8133 10049.8212 14439.4214 9116.625857 7851.766397 6396.563723 3699.305063 7300.175726 7129.947021 7710.180603 9072.95397 8186.957663 9690.788291 11681.43945 10631.09995 12462.04692 6791.03549 8326.324444 8074.355809 8118.634207 11036.59539 5339.803428 9069.569647 7405.33961 9930.690284 6878.22641 10416.64991 9573.019483 Pyrogallol 7693.090636 6334.569385 5335.333859 4454.534109 4599.919762 5412.724802 4668.854426 4197.442508 9493.975607 5485.747017 4804.858163 2700.197724 1346.024363 5546.31623 1267.912839 3404.335305 1615.533252 2138.711462 7995.286116 8295.317219 8657.150354 10344.85406 6639.98677 8880.496764 5590.103563 4855.539691 5354.981077 13821.17751 4553.182924 13777.43415 5063.76271 3965.753592 11569.47396 9518.636176 9279.450625 16721.32776 Phosphoenolpyruvic acid 61182.64874 51475.26185 54102.57821 40278.98774 47652.118 57418.76411 87331.27222 89722.21056 109323.1054 77523.94894 77995.81299 80402.0702 75162.32692 100721.9578 180895.8068 144789.4304 80863.71328 124484.3164 52962.59071 69468.13079 48836.21428 43474.90665 65847.49148 39420.5452 46095.84798 44722.76025 39600.46849 60502.57779 48064.47319 56821.0069 41009.70604 36560.24857 24986.38908 34350.81392 38672.4934 39985.08433 Taurolithocholic acid 2817.062965 2677.635252 2311.014579 3197.426156 2266.313542 5335.062449 22076.44562 47025.94987 49120.92914 20017.52429 11796.4634 26364.16953 18597.69248 44498.40198 38632.95872 20113.77378 17554.78457 16439.31028 5009.536633 32533.40571 3496.325344 3749.46894 3125.389639 4575.767387 11404.5827 6544.730271 9167.593205 30256.90753 5932.7533 419.1480728 4651.20527 9363.895008 8155.798126 19666.91255 5532.578417 3427.875387 Taurohyodeoxycholic acid 13255.94745 23273.54561 18430.74126 23368.92751 19929.88663 45062.34484 158641.358 317573.4567 452829.6612 161944.3604 138599.4715 240408.6326 114997.9997 226515.2867 445408.6469 132473.8071 102718.6573 114680.9662 35291.16913 187106.9013 27207.34887 30267.24794 29058.46486 37281.67104 55101.8985 54317.8806 69314.05597 165949.255 56428.71154 327.3676126 15009.33453 57205.9443 19011.38504 107905.9378 35495.07219 24664.75787 Arachidonic acid 38929.1541 26920.80615 18219.25984 29174.11901 11576.77327 13568.07718 61699.8001 47713.90391 27093.65964 34430.48452 37477.82033 42248.24365 46347.63408 23212.68725 32511.47764 37612.9345 41661.19055 54318.39419 12845.92631 11709.53387 11839.85624 10159.81684 16185.21355 18196.75788 10761.4113 18958.7807 13277.77847 9155.6562 12378.8266 20243.34301 13282.76805 15230.22339 11861.49098 12414.98238 11268.24425 8478.453983 Stearic acid 33989.18709 30839.15479 18688.20125 29324.89322 21525.80593 30870.48716 60246.65871 65595.77742 30542.72498 54864.01681 61098.0047 73139.0679 44734.19295 34556.04159 50771.00226 49722.25341 60912.07573 83174.70326 11519.50086 6603.596853 9657.212574 6937.249739 16169.17155 18648.95085 5988.419666 10287.89458 7499.490683 7238.598295 9113.679663 11286.50152 9732.56343 11112.93416 7606.784577 8472.623018 5780.531104 4990.508946 Aminoadipic acid 12935.32175 8708.685979 8657.827823 4939.828952 10247.6006 11670.42589 26165.42696 11765.94603 57805.34257 18479.4731 17045.99161 20975.3493 21297.44259 35511.14362 24065.09472 20771.47628 7972.920929 9674.317807 13786.84674 9043.087354 9430.879458 10066.99439 12663.30854 6353.924305 7175.957415 10939.00812 8181.882349 17393.78808 6517.667782 14410.89305 18056.99307 15738.17705 11709.57976 15761.10464 15775.55014 17022.24565 Norvaline 7465043.57 7513147.977 6746371.591 6437280.219 6453670.108 7172255.064 10725720.74 11725234.45 10520681.13 11042231.28 10532808.68 9148719.31 10130210.15 9060788.419 11309774.6 11473822.61 9262909.7 10339848.58 9468178.055 6549622.88 6994165.82 7129351.46 6664480.795 8703013.733 7672940.935 6748354.605 7001042.13 7496016.171 4880895.157 7047922.225 7381244.441 7242795.046 5883845.909 7399940.344 7253796.623 7481688.282 Pyroglutamic acid 440637.5556 396859.9519 432782.407 498372.2148 648115.8152 626547.5113 496030.2707 416753.104 403752.4613 449820.6807 479979.5963 480237.4856 697163.3407 540976.4674 582899.1953 671527.8811 424933.0275 519970.2991 336010.0609 317817.0198 321639.4085 364124.273 589414.5284 295373.4808 327758.0247 292846.0164 223472.7607 277519.9181 296436.2128 350746.5922 278522.1804 244349.8437 517312.0454 254923.0881 327203.0733 317540.187 Pipecolic acid 503892.9703 472818.1161 630861.4788 501917.9431 604241.553 773186.6631 517548.9363 497355.1002 376278.3074 522582.09 472184.1243 509945.3236 722553.1028 595426.0637 610655.5074 485180.2586 404977.1416 384420.2429 336441.988 250494.831 291104.967 360757.505 427305.9272 268860.6237 266418.8015 331813.8694 224785.4522 266923.7875 265932.0902 405612.9443 274932.7128 309697.5189 435527.3997 265847.7769 330222.9246 350682.782 L-Glutamine 203415.2706 166207.7672 179266.0408 206225.5576 244119.1338 278049.9243 323593.053 467148.1591 355406.8561 297533.3763 311238.8595 329317.3809 310646.8545 343725.1661 850936.5461 631412.0331 420078.3892 567032.501 179216.114 194009.5004 137775.2259 117590.9903 193664.4593 162712.6398 113563.5722 103416.1595 105173.7145 119056.9284 134586.5415 198574.8256 166742.1609 120749.7997 49032.65411 117971.6334 95420.68023 133040.5426 L-Ornithine 27600.86363 28094.9345 24836.50709 13204.10601 16467.82758 28098.31489 87607.09633 85905.99047 222639.1299 59616.40205 55901.78897 66975.68975 80197.77103 66013.78394 94474.55505 107630.1282 37795.96761 50811.23996 62687.93787 50302.77556 56324.24623 42453.00462 65373.19514 40906.25663 85075.46565 80816.09915 91630.73462 117637.0144 60313.5145 153677.5642 60298.43105 68539.77499 61584.7758 47813.56974 73845.36961 107566.2311 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Polarity m/z RT 2,4-Diaminobutyric acid Positive 119.11 0.74 Isoleucine Positive 132.18 3.6 L-Homoserine Positive 120.07 0.88 2-Aminoimidazole Positive 84.06 0.99 Acetylcholine Positive 147.13 0.91 L-Norleucine Positive 132.1 3.59 3-Phenylpropionylglycine Positive 208.24 7.88 L-Citrulline Positive 176.2 0.9 Normetanephrine Positive 184.1 0.87 L-Kynurenine Positive 209.22 4.24 Nicotinic acid Positive 124.12 1.37 Trimethylamine N-oxide Positive 76.15 0 5-Methylcytidine Positive 258.25 1.49 Guanidineacetic acid Positive 118.12 1.28 L-Cysteic acid Positive 170.17 0.85 L-Proline Positive 116.14 0.98 L-Histidine Positive 156.16 0.8 L-Methionine Positive 150.22 1.51 L-Leucine Positive 132.18 3.64 L-Threonine Positive 120.13 0.88 L-Phenylalanine Positive 166.2 4.84 L-Glutamate Positive 148.06 0.9 L-Valine Positive 118.09 2.38 Hippuric acid Positive 180.16 6.89 6-Aminocaproic acid Positive 132.11 0.73 Beta-Sitosterol Positive 415.72 13.02 Trans-4-Hydroxy-L-proline Positive 132.14 1.84 Indole-3-propionic acid Positive 190.22 12.78 Sarcosine Positive 90.06 0.87 Deoxycytidine Positive 228.23 2.5 Dopamine Positive 154.15 0.91 Isonicotinic acid Positive 124.12 1.39 Biotin Positive 245.32 6.34 Adenosine Positive 268.25 4.16 Cytidine Positive 244.23 1.23 N-Acetylglutamine Positive 189.19 1.49 Betaine Positive 118.16 0.92 Indole-3-acetic acid Positive 176.1 10.8 Histamine Positive 112.09 0.92 Tryptamine Positive 161.23 6.67 L-Arginine Positive 175.21 0.84 L-Lysine Positive 147.2 0.86 Putrescine Positive 89.08 0.73 Serotonin Positive 177.19 3.64 L-Carnitine hydrochloride Positive 162.1 0.91 Creatinine Positive 114.07 0 5-aminosalicylic acid Positive 154.15 0.9 Hexanoylcarnitine Positive 260.1 8.6 Palmitoyl-l-carnitine Positive 400.34 13.2 3-Guanidinopropionic acid? Positive 132.14 0.89 Daidzein Positive 255.07 11.68 Acetylcarnitine Positive 204.21 1.45 Sphinganine Positive 302.52 12.72 5-Hydroxy-L-tryptophan Positive 221.23 3.89 Taurine Positive 126.16 0.86 Choline Positive 105.1 0.87 Creatine Positive 132.08 0.96 Hypoxanthine Positive 137 2.96 Spermidine Positive 146.17 0.69 Inosine Positive 269.09 4.16 Cytosine Positive 112.05 2.52 Alanine Positive 90.1 0.87 Uracil Positive 113.1 1.37 Tryptophan Positive 205.1 5.92 Indolepyruvic acid Positive 204.07 13.93 2-Methylhippuric acid Positive 194.08 7.66 Pyrogallol Positive 127.04 2.46 Phosphoenolpyruvic acid Positive 168.99 2.24 Taurolithocholic acid Positive 484.31 12.9 Taurohyodeoxycholic acid Positive 500.31 12.37 Arachidonic acid Positive 305.25 14.51 Stearic acid Positive 285.28 13.49 Aminoadipic acid Positive 162.08 0.73 Norvaline Positive 118.09 2.37 Pyroglutamic acid Positive 130.05 0.87 Pipecolic acid Positive 130.09 0.88 L-Glutamine Positive 147.08 0.87 L-Ornithine Positive 133.1 0.78 METABOLITES_END #END