#METABOLOMICS WORKBENCH Lu_Group_20220309_191927 DATATRACK_ID:3120 STUDY_ID:ST002097 ANALYSIS_ID:AN003426 PROJECT_ID:PR001330 VERSION 1 CREATED_ON March 10, 2022, 7:01 am #PROJECT PR:PROJECT_TITLE Functional metabolomics-based molecular profiling of acute and chronic hepatitis PR:PROJECT_TYPE Targeted MS quantitative analysis PR:PROJECT_SUMMARY Characteristics of liver metabolomics in acute and chronic hepatitis PR:INSTITUTE Shanghai Center for Systems Biomedicine, Shanghai Jiaotong University PR:DEPARTMENT Shanghai Center for Systems Biomedicine PR:LABORATORY Lu Group PR:LAST_NAME Lu PR:FIRST_NAME Haitao PR:ADDRESS 800 Dongchuan RD. Minhang District, Shanghai, Shanghai, 200240, China PR:EMAIL haitao_lu@sjtu.edu.cn PR:PHONE 15221478139 #STUDY ST:STUDY_TITLE Functional metabolomics-based molecular profiling of acute and chronic hepatitis ST:STUDY_TITLE (Liver Metabolomics) ST:STUDY_SUMMARY Non-alcoholic steatohepatitis (NASH) is a metabolic dysregulation triggered by ST:STUDY_SUMMARY an overload disrupting the hepatic tolerance to external molecules. With the ST:STUDY_SUMMARY complexity and diversity of hepatitis triggers, no effective clinical ST:STUDY_SUMMARY classification and treatment are available, and even using the same strategies ST:STUDY_SUMMARY or approaches for acute and chronic hepatitis. For us, it is really difficult to ST:STUDY_SUMMARY precisely diagnose and treat hepatitis accordingly. To overcome this challenge, ST:STUDY_SUMMARY we integrated metabolomic, lipidomics, transcriptomics and other life science ST:STUDY_SUMMARY frontier technologies for functional metabolomics studies, and pioneered the ST:STUDY_SUMMARY redefinition of hepatitis at the molecular level. Our findings suggested that ST:STUDY_SUMMARY acute hepatitis mainly interferes with purine metabolism and amino acids ST:STUDY_SUMMARY metabolism, while chronic hepatitis mainly causes disruption of hepatic bile ST:STUDY_SUMMARY acids and lipidome, especially glycerolipids. Based on the liver-gut axis, we ST:STUDY_SUMMARY also found that the metabolic regulation of the gut microbiota is another key ST:STUDY_SUMMARY factor for chronic hepatitis development. In conclusion, functional metabolomics ST:STUDY_SUMMARY enables the cognition of disease occurrence, development and regression from ST:STUDY_SUMMARY small molecule metabolic modifications and modulations, realizing the ultimate ST:STUDY_SUMMARY goal of treating diseases and improving population health through regulation of ST:STUDY_SUMMARY dysregulated metabolism ST:INSTITUTE Shanghai Center for Systems Biomedicine, Shanghai Jiaotong University ST:DEPARTMENT Shanghai Center for Systems Biomedicine ST:LABORATORY Lu Group ST:LAST_NAME Lu ST:FIRST_NAME Haitao ST:ADDRESS 800 Dongchuan RD. Minhang District, Shanghai, Shanghai, 200240, China ST:EMAIL haitao_lu@sjtu.edu.cn ST:PHONE 15221478139 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 20210522-C-3 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-C-4 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-C-5 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-C-6 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-C-7 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-C-8 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-AL-1-0524 Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210522-AL-2 Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210522-AL-4 Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210522-AL-5 Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210522-AL-6 Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210522-AL-7 Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210522-AH-1 Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210522-AH-2 Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210522-AH-3 Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210522-AH-5 Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210522-AH-6 Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210522-AH-8 Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. SUBJECT_SAMPLE_FACTORS - 20210522-CL-1 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-CL-3 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-CL-5 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-CL-6 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-CL-7 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-CL-8 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-CM-1 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-CM-2 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-CM-3-2 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-CM-4 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-CM-5 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-CM-6 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-CH-2 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-CH-3 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-CH-4 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-CH-5 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-CH-6 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) SUBJECT_SAMPLE_FACTORS - 20210522-CH-8 Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) #COLLECTION CO:COLLECTION_SUMMARY Animals were killed at 24h post the last CCl4 treatment and the liver tissue CO:COLLECTION_SUMMARY samples were harvested for further assays. CO:SAMPLE_TYPE Liver #TREATMENT TR:TREATMENT_SUMMARY Prior to experimental, animals were acclimatized breeding to laboratory TR:TREATMENT_SUMMARY conditions for 1 week. The mice were randomly allocated into 6 groups (n=8 TR:TREATMENT_SUMMARY each), as follows: a control group (C); two acute hepatitis groups, low and high TR:TREATMENT_SUMMARY concentrations (AL/ AH); three chronic hepatitis groups, low, middle and high TR:TREATMENT_SUMMARY concentration (CL/ CM/ CH). Mice in chronic groups were treated 3 times per week TR:TREATMENT_SUMMARY with 4 consecutive respectively intraperitoneal (i.p) injection with 1% / 5% / TR:TREATMENT_SUMMARY 10% CCl4 (10 mL/kg, dissolved in olive oil). However, in the acute groups, mice TR:TREATMENT_SUMMARY were only intraperitoneally (i.p) injected with 1% / 5% CCl4 (10 mL/kg, TR:TREATMENT_SUMMARY dissolved in olive oil) at the 12th injection. During the previous 11 times they TR:TREATMENT_SUMMARY were treated the same as the healthy controls with an equal volume of olive oil. TR:TREATMENT_SUMMARY Animals were killed at 24h post the last CCl4 treatment and serum, stool and TR:TREATMENT_SUMMARY liver tissue samples were harvested for further assays. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 100-130 mg liver tissue samples were weighted, 1.2 mL of 80% ice-cold aqueous SP:SAMPLEPREP_SUMMARY methanol, which contains 0.001 mg/mL internal standard, and approximately 1 g of SP:SAMPLEPREP_SUMMARY glass beads (1.0 mm i.d.) was added into a 2 mL screw-cap plastic microvial. The SP:SAMPLEPREP_SUMMARY Mini-BeadBeater-16 (Biospec Products, USA) was used for tissue disruption. SP:SAMPLEPREP_SUMMARY Samples were homogenized 3 times for 2 min each, with cooling procedure in SP:SAMPLEPREP_SUMMARY between, centrifuged at 20,000 g for 10 min at 4 °C, and the supernatants were SP:SAMPLEPREP_SUMMARY mixed with 800 μL of ice-cold acetonitrile and centrifuged again for protein SP:SAMPLEPREP_SUMMARY precipitation. The supernatant was filtered through a 0.22 µm organic phase SP:SAMPLEPREP_SUMMARY membrane, blown dry in nitrogen, reconstituted in 100 µL of water and SP:SAMPLEPREP_SUMMARY transferred to vials for metabolomics assay. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY In this study, a newly developed precision-targeted metabolomics method with a CH:CHROMATOGRAPHY_SUMMARY UPLC-TQ/MS system (Agilent 1290 Infnity, Agilent Technologies, USA; Agilent 6495 CH:CHROMATOGRAPHY_SUMMARY QQQ, Agilent Technologies, USA) in a DMRM scan-mode was applied to analyze the CH:CHROMATOGRAPHY_SUMMARY metabolome of interest from trial samples (serum, liver tissues and stool). CH:CHROMATOGRAPHY_SUMMARY Briefly, the method was performed with an ACQUITY UPLC HSS T3 column (2.1 mm CH:CHROMATOGRAPHY_SUMMARY i.d. × 100 mm, 1.8 μm; Waters); mobile phase A and B were water and CH:CHROMATOGRAPHY_SUMMARY acetonitrile with 0.1% formic acid (v/v) respectively. The flow rate was at 0.3 CH:CHROMATOGRAPHY_SUMMARY mL/min and the column temperature was maintained at 40 ℃. The samples were CH:CHROMATOGRAPHY_SUMMARY placed in an auto-sampler maintained at 4 °C with a 5 μL injection volume. The CH:CHROMATOGRAPHY_SUMMARY optimized gradient-elution program, as follows: 0-2 min, 98% A; 2-10 min, 98-65% CH:CHROMATOGRAPHY_SUMMARY A; 10-12 min, 65-20% A; 12-14 min, 20-2% A; 14-30 min, 2% A. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity CH:COLUMN_NAME ACQUITY UPLC HSS T3 column (2.1 mm i.d. × 100 mm, 1.8 μm; Waters) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6495 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Agilent MassHunter Workstation Data Acquisition Agilent MassHunter #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples 20210522-C-3 20210522-C-4 20210522-C-5 20210522-C-6 20210522-C-7 20210522-C-8 20210522-AL-1-0524 20210522-AL-2 20210522-AL-4 20210522-AL-5 20210522-AL-6 20210522-AL-7 20210522-AH-1 20210522-AH-2 20210522-AH-3 20210522-AH-5 20210522-AH-6 20210522-AH-8 20210522-CL-1 20210522-CL-3 20210522-CL-5 20210522-CL-6 20210522-CL-7 20210522-CL-8 20210522-CM-1 20210522-CM-2 20210522-CM-3-2 20210522-CM-4 20210522-CM-5 20210522-CM-6 20210522-CH-2 20210522-CH-3 20210522-CH-4 20210522-CH-5 20210522-CH-6 20210522-CH-8 Factors Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection (10 mL/kg of olive oil) Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 1% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:Only intraperitoneally (i.p) injected with 5% CCl4 (10 mL/kg, dissolved in olive oil) at the 12th injection. During the previous 11 times they were treated the same as the healthy controls with an equal volume of olive oil. Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 1% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 5% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) Treatment:3 times per week with 4 consecutive respectively intraperitoneal injection with 10% CCl4 (10 mL/kg of olive oil) 2,4-Diaminobutyric acid 12.65407118 15.83861087 8.384953489 14.36945993 12.83589389 16.4735314 13.38227317 14.09270875 19.04884605 7.871090509 20.40105996 18.63741034 8.283055602 13.97604095 12.36456512 9.83509628 6.155360675 12.49145992 13.02686473 12.09958103 9.762960628 8.536431856 12.53700683 12.37014468 9.558977527 8.383970748 9.828697707 7.906536145 8.074384043 5.561039791 10.1582064 10.68678115 8.643644901 9.288561506 6.383791878 6.832675707 Isoleucine 65080.30342 58197.79375 63502.81334 67102.89355 70859.15163 65364.64464 70613.7746 75028.16011 67320.36504 74138.75441 65891.16912 66802.69246 72758.62623 67921.17411 66997.92972 66710.29007 70627.81221 82489.27204 84669.07899 82319.63762 82130.95291 73854.62588 76209.65722 79106.17301 94357.34282 84889.08579 97517.26378 89671.15922 91838.68332 89112.23815 91236.85945 92278.2173 79001.56977 88088.75364 91434.44671 92778.01094 L-Homoserine 31.31990652 28.17737942 29.58390317 24.26060761 29.0059031 29.71439205 38.82183183 51.51268739 37.12095378 48.46694415 52.1236609 45.80847245 59.93609166 47.77089695 51.08947827 60.0693822 61.9377372 68.77976519 41.58814771 42.5530552 41.27791129 33.97167958 38.21216062 30.29546417 65.86306771 60.82243345 62.52041333 53.13308495 70.85010308 50.06665561 86.31648504 78.34162229 93.78645688 82.24052348 76.93420457 92.74388141 2-Aminoimidazole 2.587927136 2.84209549 2.532103231 2.314232021 3.403292794 3.167203463 11.11522093 2.088837861 3.267996818 2.262374627 2.382328037 2.423050147 2.257363938 2.317818137 1.787550833 1.658541498 1.827091853 2.915680795 3.934963939 3.02655443 1.875355981 4.735279953 3.149432977 3.411191412 3.481253619 2.346861021 4.419103882 3.439268487 3.118916614 4.152898833 3.420565066 5.81014484 2.402162735 2.425629197 2.094586503 2.348648057 Acetylcholine 5.44333807 6.533936719 6.122807248 5.996955084 5.24711452 7.147342997 5.51787884 6.883182865 11.57477132 13.90503177 10.3338887 10.04812545 5.351502602 5.500428627 4.526252617 5.33181846 4.923327293 6.543084782 6.472194032 12.81898432 11.3615253 7.828481723 8.798728323 10.15739912 7.902404694 11.2741421 17.40159977 16.46082051 7.462214279 17.73029113 13.4951954 29.8253614 9.506514195 13.26447129 11.79847386 9.379937133 L-Norleucine 32659.88128 30926.19507 32642.77152 34408.32375 35352.38815 33643.08989 36140.02453 37675.48911 35429.18852 38763.22958 33525.94774 34064.12085 35656.80765 34757.15629 33672.66669 33650.27548 34488.92614 39927.79145 41081.90608 41497.2214 41310.63105 36772.33533 37388.50229 39778.28504 45230.35847 41736.92206 47165.28451 44893.02678 43593.32682 43955.68765 45859.43507 47332.68565 41851.94954 44242.67039 46472.93114 45417.76621 3-Phenylpropionylglycine 12.41249767 4.058825784 3.41489405 1.972587337 3.377435937 9.037756457 5.52326973 5.963554906 4.841193065 2.341969089 3.221606526 6.598985954 6.182367104 4.77489028 1.887829707 1.405834473 1.61008124 2.541594113 8.634783545 19.48774497 11.61691503 2.755102048 7.262362747 2.517235015 8.070170206 17.33868209 10.38190114 3.087918253 2.745596049 0.457052028 3.727430116 9.959032604 5.852490513 5.242266062 15.12563228 4.295880349 L-Citrulline 16.4953938 15.78432027 14.39340807 12.02940459 17.81277364 21.56183649 30.2223558 24.41056279 14.56838803 17.22916581 22.77969394 28.30835168 19.73277224 15.51773166 17.55805627 15.89431266 15.62907694 24.74986566 20.20557864 16.22181661 15.82955103 10.25406259 10.53676099 7.715504546 14.00112018 11.03149343 15.4943725 14.30580751 11.78031763 11.63491175 15.10103515 11.28436706 12.40616866 17.86753748 20.09941795 13.66477539 Normetanephrine 7.13381559 3.376609346 2710.186396 3.614200881 3.375638615 3.82959933 4.23961384 22.63435564 14.78465717 27.91108098 25.32654213 25.2987839 37.07913999 27.56927529 23.02221259 40.56776473 27.60528172 35.80752461 8.469712029 8.794006035 5.78330176 14.55940299 6.262989698 1431.643768 13.71987746 8.85077304 7.856863348 19.80423252 21.8851423 1839.877183 15.58337964 7.999494503 32.0584373 12.54775484 10.31435463 25.46570644 L-Kynurenine 430.8201416 397.4662809 278.8462342 586.2347955 550.0104373 625.1265842 473.8065227 557.4697283 304.9123622 688.804576 397.5207556 504.2454 1333.271172 1071.967456 850.3461347 671.6598895 349.9633954 600.7172039 696.7829241 621.9321353 459.9194931 829.1036554 524.1310503 734.0187448 910.8624595 598.4258902 753.5521401 1326.999079 562.1030368 506.88503 882.6251456 602.7017381 682.5401938 687.5353511 690.5904531 1024.30994 Nicotinic acid 322.9792699 350.183065 333.9490208 407.1709202 361.0926809 350.5425758 287.0945683 313.9177439 287.2854847 280.1868119 288.6189736 333.2845889 303.7321794 299.7511895 306.1768589 304.7940773 327.5368416 374.8916698 270.0007389 277.8336729 232.7480206 283.0171341 244.0387779 265.4178268 248.5639391 245.208093 283.3222471 284.2558017 305.7742604 240.9199927 225.639897 163.2015243 232.6012413 196.1392528 210.3680032 244.4256931 N-Acetyl-L-methionine 86.86611814 64.09377641 61.8556657 68.72081083 74.66103783 78.61381427 85.02320952 130.5066693 114.2418343 100.5523256 76.30111773 104.4655976 82.05121288 79.28259625 84.15740029 68.1201164 45.00284784 101.2600314 162.2904 165.5573666 147.5083431 112.16304 135.737749 138.7882249 152.0083076 98.99289439 175.6818389 138.7590866 84.17055281 148.8431125 151.0459488 155.1881437 106.5235911 167.9784382 167.0728202 132.7176865 5-Methylcytidine 14.66968979 13.47701333 11.36333545 7.101082822 16.24888453 23.12533289 16.30347646 20.30987598 8.016382227 16.37943933 10.43710535 10.03568313 56.90791061 51.91694437 30.83277814 17.02016581 29.71311172 25.29690194 10.15889853 7.525775355 4.154322583 8.404284589 3.775061823 6.721847711 14.42124172 10.57191149 15.38556328 12.48990223 25.0341505 17.48829562 17.74788601 10.43227648 16.55377706 19.52005069 15.38522312 22.91155255 Guanidineacetic acid 6737.317208 5078.841494 4979.859783 6106.273627 6313.869547 6467.964333 7114.581603 8645.088401 7886.066053 9513.884022 8085.656119 7605.498174 8886.586477 8748.584277 7884.295188 9470.021353 9385.219375 10929.42068 9712.696779 9141.2975 8360.560021 7828.468953 8278.408164 8242.28844 11169.95213 9505.765287 11371.53374 10773.55906 9742.504594 8016.082226 11890.40413 10598.96745 10675.47784 11162.76099 10875.97665 11702.1969 Pyridoxal 24.4297783 15.76982236 21.87502905 15.46697128 17.15948918 26.5851325 29.48953915 17.96610994 45.48169713 34.51966601 13.73730319 20.58471758 18.80030169 19.26657288 19.06733954 35.87689566 26.59027993 47.70435021 16.5487889 25.59097735 22.20398647 28.71239147 20.58154214 38.02874327 28.07057439 49.40188635 44.44777846 58.71372972 56.35248662 54.52638699 61.85604994 65.37882084 40.38124805 48.92180805 40.5194897 49.33360528 Gamma-Aminobutyric acid 2.720082731 2.078869493 2.546663649 1.763317764 3.543982656 3.387975291 2.590416961 9.219120332 5.154325993 8.854159401 7.389162879 7.009793571 7.672021363 5.561503555 7.075844639 10.18601449 12.0602164 10.05282689 5.147309674 5.980884406 6.789142534 3.312448874 8.369863451 2.684331326 13.50094841 16.06205222 11.16305355 11.07429243 12.00341995 11.54549997 35.75033303 14.73678811 31.87346613 21.45057133 19.63575628 30.43234519 L-Proline 1511.537198 1095.756061 1018.69152 1116.989431 1415.019838 1531.299373 2080.741538 2564.147815 1593.42333 1926.572464 2126.992903 2142.231273 2062.380827 1821.285759 1939.414969 1968.610501 1859.655532 2497.462997 1934.648458 1893.981705 1751.142664 1550.613984 1959.127863 1712.93957 2944.020736 2914.109744 3012.418693 2584.927565 3099.261473 2376.664371 3902.344466 3663.442443 3821.195591 3995.080425 3768.212041 4369.276363 L-Methionine 688.3905933 576.0340036 681.3051315 435.950239 570.6041395 624.4955376 542.569202 1289.165501 901.4787368 883.1629786 804.7199051 890.7633237 1525.185835 1246.878513 1286.332362 2081.216168 1974.205603 3077.511528 609.8300907 575.3122918 354.1623247 720.7206886 393.1896697 671.6243952 1277.240164 1223.494105 1744.195182 1503.091599 1895.684717 1450.089056 1657.414878 1020.440626 1921.861166 1115.155903 1246.298106 1763.815116 L-Leucine 65084.80867 58196.28167 63495.52105 67101.6805 70849.13168 65368.92823 70610.80249 74708.91936 66469.97897 74138.75441 65241.05253 66802.69246 72764.36086 67930.06419 67002.92935 66726.19212 70633.21365 82497.31259 84666.96989 82312.8014 82129.81856 73854.62588 76212.82432 79106.17301 94361.0263 84883.61619 97526.24544 89671.15922 90118.73747 89113.89227 91245.6389 92314.75749 79011.34025 88088.75364 91438.75487 92755.23819 L-Threonine 26.44372633 20.87003725 24.26647496 17.89925353 27.49456784 26.1397605 29.94428102 41.40116225 27.55273371 38.70635972 36.03492268 37.77085182 43.20616096 43.34308443 36.85755512 48.52211383 48.37133401 53.7486372 33.46951728 33.13294158 33.9561675 27.13470782 31.14915235 24.44888988 57.72173175 46.49715682 47.52765352 42.42114692 55.8965898 43.76508609 64.74935924 57.82131411 72.22584315 67.02208719 62.27409495 69.95663614 L-Phenylalanine 16719.08636 16414.26543 17017.18115 17399.39207 17258.22696 16392.78919 17900.33652 19194.81652 18723.20871 20436.95415 16688.81143 17652.74524 18420.88245 17691.24951 17337.81375 17060.78917 18323.81767 20105.17494 20579.6939 21566.51195 21308.9246 18662.34333 18962.20782 19924.82974 22803.13739 21510.44809 24231.48381 22566.76173 22460.05192 23767.81436 25951.09431 26191.29477 23330.95862 24749.13973 25616.85649 25263.01354 L-Glutamate 156.7113749 104.3598574 191.5600203 92.76094004 128.9921976 102.3400152 100.8858298 664.2658345 251.4325905 186.9023736 657.299369 207.553796 603.1376164 688.9116738 686.7687458 507.9673052 1010.937807 1164.360987 281.4537746 326.4338046 188.8228305 163.8954706 377.4038232 247.0003647 236.0741648 398.7908973 240.8272555 183.9569718 369.3860308 204.8846384 289.4651732 179.7180413 390.2206696 520.7845274 432.9204575 263.0212057 his 16.84933444 14.34826729 16.05424217 11.73802721 19.30342003 17.12977613 13.71360184 20.90928016 21.57209414 19.95505072 32.3857749 19.92183434 23.80218425 22.08937395 21.109944 25.35804028 32.99568341 28.41530047 12.82958186 15.01748991 16.61989626 14.66049214 15.55367477 13.64024295 18.98819848 18.79452975 17.42176391 18.71597414 23.40952006 19.60818145 33.69978671 23.42118414 34.1229948 24.61585514 24.32398046 25.08252639 L-Valine 12336.36695 10392.03881 9289.340997 12218.41538 12139.77077 11785.4091 13855.56766 17409.36336 14268.8358 18856.90391 15333.6148 14806.20216 17344.69689 16646.86903 16512.3731 17782.32602 17560.30384 21182.56103 19081.8357 17535.07064 15561.47734 15860.0797 16279.43252 17002.96401 20751.58771 19333.35983 21795.09457 21023.13695 18886.94429 16541.65086 22863.36709 19827.97775 21356.76206 21047.14856 21461.54003 23182.6717 Hippuric acid 35.90825741 18.83985377 22.78794779 14.7859295 20.95104457 26.11060538 26.58642157 19.59822901 29.09791272 15.68146631 17.45186112 16.01825443 21.78465255 26.4928406 9.691217892 7.453141173 11.84067465 14.54188891 19.93835228 40.10550586 35.58909095 20.55395254 19.01157297 16.2275469 32.40372841 32.11204623 55.93652748 17.3128512 12.15496474 8.207288924 29.76259277 27.66111212 13.01144124 20.82741931 32.75222772 13.34245441 6-Aminocaproic acid 59.78486912 53.11730217 51.71684255 59.48206479 49.55716386 57.52943701 49.95202263 51.29417689 65.57916664 102.5911317 50.3195138 46.8267239 38.60308472 40.9856771 29.63543667 24.41916675 35.50743122 32.19178591 52.21903662 66.3892868 63.8538715 66.48153767 74.26215909 63.89155976 52.98300747 52.65801167 54.12392276 76.98786845 55.62153598 132.4490156 60.18602005 66.9045245 56.21975877 74.07921114 84.35706745 57.50567007 Beta-Sitosterol 72.04688053 57.91875937 53.47918496 47.40041627 61.12225224 56.43889311 42.40864491 59.37552686 71.66744306 78.27516595 63.76117504 56.92615111 63.51127568 73.38483027 41.29499831 59.00350604 69.79754076 86.31055733 62.1818232 66.03864255 57.14430088 66.28679662 53.74377782 57.03173291 57.69675228 49.56157904 52.73431243 52.65324616 77.27700752 108.5075286 56.87859412 66.00185828 74.5325678 80.51783851 85.85351657 62.7315151 Trans-4-Hydroxy-L-proline 65084.88534 58197.72536 63498.37155 67101.95155 70855.19342 65355.61496 70437.31144 74563.1606 67652.9668 73920.54524 64972.09343 66812.6483 72766.09747 67929.03572 67004.30147 66756.69361 70633.21365 82497.31259 84670.97174 82319.63762 82125.83477 73847.75781 76211.97098 79113.24151 94367.49777 84885.84383 97530.69234 89671.15922 90118.73747 89108.52973 91270.86668 92318.4491 79011.34025 88140.68245 90774.85097 92774.69158 L-Ascorbic acid 151.2995382 137.493118 188.0770288 138.8144893 122.1748839 145.5819041 150.2629214 45.01220149 126.1931044 81.48884991 69.03152339 56.22785993 31.17390962 36.17574885 40.57890521 20.15537101 15.65928936 16.19028736 89.69368157 120.1001842 137.0236584 83.83477876 116.3008129 105.1345569 59.6069093 56.83850201 40.98095306 40.19014282 82.65191022 73.71851204 77.41730443 247.6269492 57.10779518 137.4045574 135.8489096 28.57436693 Sarcosine 91.69019171 104.0071735 78.44621988 81.65361218 90.5932397 113.0234255 106.9834311 126.5417229 88.55869455 138.0219525 162.481667 117.0485043 89.27841682 87.98847985 87.26241903 76.72574283 85.06289746 96.87470846 99.38812988 118.1625087 147.6738696 93.06802399 122.2424598 89.71375405 164.6112976 121.3348385 148.6859296 103.2402908 151.7017762 114.9195532 156.5498862 191.742532 177.9676314 214.6776038 174.6006164 189.4491493 2-Deoxyguanosine 4.017949426 3.362047656 4.686716261 4.940184381 3.982929605 4.438999034 5.763637324 5.299744993 5.21860687 5.322280931 4.431260892 3.678467582 3.197495858 2.638129793 3.348340827 3.106120681 4.396042751 2.777898124 3.583122401 4.008060486 2.958355378 7.23829773 3.537615177 7.223535376 4.184842062 4.873984396 5.676141382 5.739105732 3.710689992 12.09664122 9.226342144 5.392759098 7.210923243 6.153260618 6.057130104 10.01803655 Deoxycytidine 1.379848793 1.672686639 1.87559727 1.171616859 1.100122901 1.459803195 1.662736391 3.672026239 3.175052999 3.066461775 3.292605055 2.668347532 2.83203406 1.783114843 2.761027884 3.114779588 4.983125659 4.288951692 1.940361188 2.132516606 1.274840523 3.690402699 1.410774983 2.34665925 2.357283799 2.454897425 3.163677574 3.383900743 2.412981854 12.13674713 6.225472915 1.475403024 5.888623937 2.767024548 2.29163206 4.601260737 Dopamine 51.05992873 62.65228443 67.74288837 63.95273386 87.51994376 54.74578153 72.92709218 61.16428532 42.1903529 46.32751338 60.43862596 39.30289491 54.37095132 71.26665421 55.47895879 59.75351668 65.51307999 78.20884985 58.87055714 55.46392926 58.97921327 41.87307312 35.44132135 49.89028564 53.92730156 36.62871121 42.52745996 51.39524654 41.34180116 39.51634298 33.10351658 35.48265903 26.5397587 39.85840905 40.64045782 50.23514928 Isonicotinic acid 323.0969596 350.3757765 333.9490208 407.1709202 361.0926809 351.5353875 287.0945683 313.9177439 287.2854847 280.1868119 288.6189736 333.2845889 314.0120655 302.7739096 306.1768589 301.732966 327.5368416 374.8916698 269.8513461 277.1662383 232.7480206 283.0171341 244.8044829 264.8676978 248.3608704 243.415057 282.0573976 284.2558017 305.7742604 240.9199927 225.639897 163.2015243 232.6012413 196.1392528 210.3680032 244.4256931 Reduced glutathione 8437.328062 8344.42524 7689.077016 8602.551329 9494.077326 8751.622413 8868.592866 6175.405412 7688.237015 9330.502838 8216.982396 7045.026907 7717.092496 7577.396551 7429.188715 6135.072031 6640.33115 6167.686623 11037.74893 12917.14575 13967.2345 9161.173447 11061.5651 9775.27804 10590.38593 9548.816972 7389.654395 8980.852044 9088.447583 8893.37991 10454.5028 11894.98598 8958.019632 10503.26227 11000.44022 7758.52706 2-Deoxyadenosine 55.18197788 73.04907393 54.30013463 72.92345168 86.01054097 77.35522459 63.51015596 46.0164841 44.23538748 54.27012179 47.28708353 40.58748163 40.79471074 45.47756535 40.69650575 53.93221761 40.40630303 49.13729348 51.30306212 51.22648776 56.72272273 63.89157313 47.97407213 66.65200274 42.72553831 33.84532288 40.66100037 57.91359636 34.77196775 23.85491083 29.45311619 33.21946388 24.9483902 32.91775004 28.21874182 30.36366577 Cytidine monophosphate 149.7187038 148.534762 145.0328332 131.6276989 132.1884763 123.9862515 191.7603508 293.5511435 379.5259089 377.7567235 268.3273449 283.9977969 191.9559725 159.8693067 205.7517133 300.528203 377.2536575 284.261888 203.0603913 183.7262747 170.5869063 459.094318 171.5140219 267.9377085 338.2651886 276.1955306 218.5116157 233.8083195 328.653175 405.6422293 573.9834278 223.2312307 425.7157503 331.5600718 225.4845099 482.7749812 Biotin 8.379852994 5.811866731 4.211061779 7.419639096 4.999743306 5.965260692 8.728724803 3.413857772 6.663598785 3.748268712 3.161317679 3.770728456 3.107764274 2.984717412 2.587596167 3.441131912 2.485584797 2.545901979 3.519225074 3.578708098 4.044804811 4.90178449 6.724904207 6.691683063 4.711722145 4.105260395 4.835548559 5.286435227 3.004267882 2.562277329 4.615462792 3.61003033 1.985651342 5.192222933 3.092085695 2.558910445 Adenosine 11532.64985 12952.12279 13192.19343 14555.73679 13272.22823 11394.02272 8536.104 11244.0772 14470.26218 12510.59204 10309.11842 12034.95715 3506.426585 7129.183394 8964.264254 7851.054101 5109.750085 8798.985578 10547.50413 9874.002169 11298.11749 13151.56155 10639.17565 12005.21335 6457.729595 8378.650918 9407.403451 10888.25842 9750.239853 8762.900667 7503.81876 8762.582406 5209.63532 8109.195358 9337.488113 6827.857441 L-Homocysteine 5.09754185 3.908611235 2.865203525 3.605514702 3.793866238 13.19318613 20.31045886 9.561991775 6.282390732 5.910862801 19.17762021 7.132788527 11.8648091 9.61600749 18.67693608 6.229655445 5.727398069 7.122280533 6.538979169 12.91732434 5.621671058 8.005555991 6.113517715 5.811287648 12.84535432 8.833929426 9.347297564 7.060685995 11.0796847 5.760073795 10.12700578 43.67545269 10.63601123 9.301077791 12.95346614 16.09358036 Inosine-5'-monophosphate 825.9168252 736.2771884 910.46887 1028.767765 1043.530985 699.4126893 692.6355075 822.2833258 998.5153822 831.6348248 521.7219726 897.7334965 122.9519572 260.2915573 438.2808388 274.0643295 300.067727 360.2765186 713.2868031 578.9099525 461.1444756 664.6494169 594.3679499 721.5653242 300.7174837 396.0870888 1013.162259 753.829846 752.5932229 1872.458493 564.2602468 1003.930514 488.7662564 571.271293 843.2290263 589.064096 Cytidine 40.74843598 59.6726619 44.11317563 35.66030791 42.86859694 59.18534611 56.37618985 355.5314169 254.393366 340.603633 315.9507998 184.7540263 451.6733614 265.0457387 313.3000425 388.5872354 579.6976946 401.5529921 161.9449108 183.7046353 128.5922122 266.3269969 173.377583 186.1368048 328.870897 316.2037146 245.4433731 339.7600355 364.0883486 474.0514128 421.9514662 228.033142 468.208897 355.4147271 281.1271589 422.5699492 N-Acetylglutamine 135.1309723 154.6292287 95.29572808 84.06378174 159.0534646 124.0967511 116.4027574 81.78722715 37.69433592 44.8379287 89.08982181 53.51705436 50.8126661 55.21264289 44.57464569 59.7951375 45.00932217 70.69797511 141.6400359 112.7569084 128.4286701 53.16491882 110.5516478 60.97567654 163.7096214 90.06428978 113.46227 51.38120605 98.71878508 73.60177812 78.17495911 74.74000539 64.81769861 81.12715149 96.33489661 79.45580567 Betaine 1926.437806 1557.948088 2317.539623 3436.241758 2048.15747 1946.260638 2198.128345 2501.878814 4049.820567 4022.124103 2722.15603 2480.034514 1644.907337 1272.833738 1684.813398 1520.018568 1813.800232 2195.344404 4676.755061 4359.468135 2453.946678 5288.238372 2525.625875 6767.901739 1806.209978 1764.015569 3216.939348 3438.94511 3056.186492 1380.419746 1957.931153 3217.501133 2127.975727 1644.26958 2892.267168 2975.725049 Indole-3-acetic acid 1.19107936 0.922257161 1.161573432 1.213664597 0.954807115 0.834869449 0.405502245 3.566851495 2.900430939 3.488199759 2.721058086 3.002979407 3.205237122 2.886139342 2.889264704 3.732804953 4.909198269 4.531932948 3.185262076 3.686462229 2.88077895 1.918346993 2.432243368 4.222411542 3.865797808 3.024121501 3.456311063 3.762767875 3.704838914 1.325334241 3.831691297 3.418321398 3.773590667 3.461569448 3.80479868 3.738839608 Histamine 53.32970084 68.53996379 55.98591615 44.63878006 53.15688164 62.75619425 66.62995505 258.4962369 189.277649 190.3518933 241.1599593 160.9697352 240.5840734 183.2183552 186.9589064 228.5638416 366.7026744 255.3506586 131.2887759 140.0595323 112.3834681 227.3295821 124.2778101 155.7378517 271.4015953 260.8974024 165.8037744 222.4004384 245.3499552 373.3148644 354.8017575 197.8958566 383.0140636 268.8294343 168.8483326 327.7802998 L-Arginine 29.54182141 26.1999296 21.17830199 30.87625399 31.76837308 25.26281874 30.41308245 33.59484601 47.4259711 54.92510644 26.84339775 34.72979939 16.73456551 19.56272447 17.80416943 16.07927152 12.94630102 16.19500826 39.73871033 47.61205603 45.84288051 46.99279181 58.1298362 33.51145498 31.80107419 45.39615782 60.20062973 50.0566561 26.70731582 27.25141841 33.0615855 30.49454719 44.8531648 62.30139572 50.2551779 39.53065167 L-Lysine 488.6431539 401.2184918 614.7404871 373.7515549 758.0199132 619.2053448 537.8816535 416.1571845 261.4789768 292.5698046 439.4255509 339.0836768 419.369295 373.2617002 401.2454271 736.0080426 551.6600756 765.0186364 497.9428745 359.230909 598.0719849 325.8205732 337.0297742 324.0433793 610.9700051 521.9494232 468.8004564 434.5260944 523.3970504 510.7924716 644.1320414 578.7779564 586.3628103 576.8032496 502.5337718 509.6299523 Thymine 5.352862122 4.160848588 6.348229076 2.914101592 6.628525236 5.549285144 5.927856373 13.11528274 3.449646519 3.826449684 6.430635143 7.086355838 7.139804135 3.4196715 4.278326837 0.973039196 1.776842401 1.737701574 7.161160382 3.771151411 4.683253555 4.066517218 3.992905878 3.57222121 3.768554268 5.662122221 5.89856416 3.764431772 6.225246288 5.10803282 5.201407459 4.621809513 3.191588062 3.470265667 3.009738751 3.724838435 Putrescine 4.162009689 8.415671106 2.034021779 8.498335214 6.816811946 1.051712636 2.364037952 8.478548523 6.61377321 8.218049272 5.186469591 3.719986547 9.125804543 8.79938822 16.1971015 7.367012658 13.66448797 11.00991224 4.572367537 16.9726296 9.337593414 6.292535284 4.398743675 8.466812573 6.227276533 4.175185928 1.178443833 8.029402177 6.516728398 8.823641698 5.144004799 13.49617356 5.979433155 7.955561935 3.962864878 13.82898744 Serotonin 164.1079779 123.3840121 169.00325 137.3587172 162.4042108 151.4659874 147.6231168 214.3629819 231.7499541 284.1218129 218.878394 179.6594302 277.5216836 315.6415432 302.3380609 292.5623395 252.8763814 398.1401802 245.9279858 276.9486391 216.7236577 144.5164903 184.8574922 198.944708 302.3674518 274.5288389 238.020984 153.4089125 217.7421211 209.1751669 228.0244355 156.7654217 260.8713435 166.0825653 211.0296895 270.2087554 L-Carnitine hydrochloride 1637.548898 1943.505571 1446.419247 2141.795334 1479.618398 2029.167035 1488.689733 1520.08823 2103.655019 1859.611036 1531.652051 1462.799749 782.1364857 755.8379335 958.6684832 603.6923388 769.3104398 724.1704885 1524.248632 1761.608499 2068.660185 1840.613188 2021.785184 2157.801277 1391.941364 1493.033114 2119.996123 2081.221731 1746.054908 1462.985943 1379.253946 1526.054659 1271.381287 1823.62121 1779.189795 1278.080284 5-Aminolevulinic acid 19.70669753 20.75731008 20.39170933 22.63063203 18.06382896 27.37269025 23.5974692 15.91307178 26.5880423 32.13552076 21.57534813 18.05096405 15.43543487 13.47044377 12.38766275 9.033759264 16.4202434 12.14040883 18.48909398 21.38035948 22.08834533 23.80170377 22.91144349 23.46181049 20.24431311 18.60199139 22.88862457 25.38813093 18.97117791 40.00837383 20.52943954 26.81095846 21.43706742 26.18904069 26.73191809 19.70052871 5-aminosalicylic acid 256.6087517 335.3286032 348.1201659 384.386072 512.8603911 279.2776431 400.0079953 394.0908355 208.635155 253.1860905 297.3671241 208.9477087 252.8823588 379.1370226 264.8298019 288.2335752 308.3150884 381.7112036 295.8703667 272.6824521 315.2316848 187.1909433 187.4586253 247.2765473 216.9636405 168.1540223 251.2253304 265.2648685 196.2821649 186.007325 148.20425 181.2311962 120.9495244 187.5701249 200.9266804 272.8694887 Adenylosuccinic acid 7416.655907 7912.902617 8142.113764 7514.711243 8245.42213 8204.863202 10705.2048 14158.4592 15158.26808 11466.17122 14742.81707 15571.4144 1223.25526 4100.088008 6699.423727 2155.401352 870.5283635 3155.353985 7903.679959 5400.160147 8680.0369 11356.6774 9559.492612 11338.16476 3058.529999 6479.609426 9639.933126 7736.103157 7091.841968 12159.38174 7227.565437 6249.072136 3240.532944 4009.135043 9662.970526 6100.044062 Hexanoylcarnitine 109.8723904 199.9259041 176.0515169 234.2788153 195.2442275 183.6643434 65.0124566 121.8868628 176.1794473 89.73669374 136.2620299 107.1089464 51.25647049 54.84181804 57.07846977 35.14417837 26.30491675 41.68757029 289.0350168 237.3836197 316.6664246 165.3375253 343.3493743 227.4916736 123.0380636 92.87693782 168.4187509 137.5442002 97.39134323 81.297018 49.19798956 116.3580309 31.78509605 102.0581029 127.467836 37.2207732 Palmitoyl-l-carnitine 188.2624767 223.0121816 234.5143741 202.1970659 229.3266384 225.4013289 263.8256398 450.381224 346.1248866 275.771071 364.9591151 352.9017405 167.4448529 177.9787939 193.5718328 87.85983873 166.7932898 207.2014774 175.9706105 141.3249838 183.7631286 243.9586172 177.7594351 214.1975802 73.6347036 61.571018 72.66242754 173.1669524 168.9874611 402.9478278 73.81155488 58.3142836 93.25871218 112.5996171 117.6347879 111.5121857 3-Guanidinopropionic acid? 43.10805568 30.96272239 28.13811576 24.57957634 39.93265144 37.95414978 33.16015941 10.23484747 12.51124624 13.87084983 9.209358845 8.086270213 15.07763081 15.10181737 9.905165653 3.287517665 4.465240572 3.87287587 25.7482812 23.06500397 34.54961771 24.81641689 21.91895907 27.54861959 13.6141805 23.30872661 35.19693858 22.42887129 37.65799187 29.49708332 14.27705394 47.88938839 12.90226923 33.80094096 38.80896712 16.79270919 Acetylcarnitine 829.9583097 1333.803488 2486.355436 2857.147692 946.7577792 1537.670528 2900.058873 2496.581154 2864.194419 1761.153245 2363.500984 1986.62724 1370.882875 1245.40277 855.3097268 719.3496548 1334.94522 1065.771827 912.0004166 1435.25433 839.4522923 2678.430503 601.7288518 2135.706861 521.001968 435.8498014 1254.758161 750.6790762 1426.870173 3279.076821 369.6715666 477.4903877 356.2247211 334.7736347 384.6857253 537.7808499 Adenosine 5'-monophosphate 8374.588414 8672.65328 8876.109264 10343.15734 8605.044854 7776.257745 8589.006959 6757.943414 8360.169069 6919.670984 5645.174975 8059.112511 2659.235563 3589.004539 4641.900729 3841.399456 2845.502944 4517.133219 6295.433366 7029.959659 7039.134187 7585.120748 6631.453472 7147.110118 4455.751623 5095.206859 6884.155598 5924.047667 5751.977571 6016.808967 4720.360244 7351.95736 4535.535751 5579.461593 6765.285822 5534.238312 Sphinganine 91.98249854 63.46678181 56.09227895 96.11741244 108.7366471 62.00798411 84.12140436 168.2735347 127.0470368 162.0561889 123.9130076 145.8980267 226.2785745 126.0386178 162.8647299 187.6407024 211.0099275 459.4891058 163.2720304 60.98305149 107.5864942 92.531078 87.39802055 92.88203165 68.10682233 61.36712547 25.28750873 133.0454791 107.1997007 124.9374612 51.63820389 41.53156325 100.5498768 144.3161371 213.4575844 203.7667556 Taurine 27.58256555 38.7271721 51.73668449 40.65171765 24.30832904 35.67644238 35.95717917 11.28314335 15.42552482 22.57508705 10.44058958 8.576814682 15.85210818 12.09108532 8.68703202 8.255511242 12.44391718 8.780577852 15.37616734 19.66622912 9.82459354 13.06848355 7.173929014 9.390498001 9.533902853 9.148994908 15.11103707 12.90285188 20.99097954 28.15440114 11.50819307 24.7175106 13.53055437 10.78402086 19.48711822 13.41741892 Oxidized glutathione 4391.930054 5614.984646 4941.150161 4681.872172 4858.770357 4682.272933 4642.747121 5049.939354 5547.916805 5661.916058 5299.556324 6207.110813 5206.288777 4802.640213 4302.123592 4386.81977 4756.953079 5588.238034 5707.535061 5871.270592 6116.690501 4496.780995 5255.337583 4905.905128 6070.581617 5013.106792 5244.259266 5022.54798 7108.250524 6105.097977 6014.704961 6253.679782 6310.89501 6495.579531 6817.621657 5178.644454 2'-Deoxycytidine 5'-monophosphate 8.859905784 11.15665678 5.788731917 8.716425129 9.295635261 8.460287037 9.841464115 15.49457671 13.18252226 16.89178405 10.70836125 12.84534883 5.008977231 6.260175783 7.84497229 9.821586593 12.25482879 10.47666566 7.487148153 8.999319398 6.102503527 9.278249226 9.545533672 7.521599438 8.289751966 8.023286377 10.23704404 7.328619004 9.897634922 10.20645355 15.49753917 10.92231668 22.71535552 13.21115711 14.23697941 20.24321106 Uridine 5'-monophosphate 228.979078 218.2434123 276.0682786 309.5154985 194.950816 164.031686 229.6599763 184.4004547 297.5075761 201.2896952 134.5105496 277.26903 8.854787562 23.89448876 51.22483362 28.98499486 35.74784772 31.22310549 168.7610713 184.4098438 199.0973584 243.0248711 238.0501001 213.6612155 76.62883063 118.7884121 138.5879669 84.86688939 134.6301928 123.0681534 98.2467104 219.207198 83.02018319 107.1360093 170.6515603 93.20887527 S-(5'-Adenosyl)-L-homocysteine 4405.777425 6468.78581 4308.169651 7096.94161 5458.926623 5631.636984 3941.262595 1895.665119 2186.315253 3175.49588 1829.444264 2038.888701 2803.937319 3443.454133 2836.742436 3101.470108 2926.094936 2955.554626 2274.827466 2471.873523 2398.428879 3487.908038 2864.195452 3554.684976 1523.822345 1396.799842 1112.598002 2548.352937 1819.701994 1562.827225 1043.297717 1135.228434 1264.584865 1417.962361 1178.034465 1210.270284 Dephospho-CoA 1668.461737 1610.696002 1462.911358 1584.388164 1679.846578 1678.100399 1615.142667 158.3756832 483.7212042 637.7414237 269.3067422 299.5750172 352.1968781 429.9212053 378.1790532 294.6583556 294.2279195 178.9401923 1207.715867 1534.780742 2027.717903 1438.865456 1418.70598 1386.391596 1013.24076 847.3985442 384.9244056 992.7659399 535.1065396 940.1530646 1104.766056 2117.546576 691.7159033 1306.641782 1504.389126 772.2540322 Choline 58.91372812 59.48953326 52.76721417 54.83040845 91.02748122 79.68254777 62.0127311 59.20810461 50.75917886 43.32557234 50.98820355 62.46542224 60.30471433 71.09846483 88.96277671 74.2875306 53.88122673 106.5622692 52.41861635 44.69693431 35.71634957 34.38255849 46.69313838 37.97485947 57.56037157 39.75491077 51.98426619 59.95934631 88.68015878 45.00949401 62.63779121 50.09612113 66.11097402 80.75281824 63.76057206 57.8303204 Creatine 2157.124529 2354.115353 2176.737737 2804.178628 1938.337829 2753.048821 1944.569161 2495.927807 3133.422717 4930.955034 2176.025272 2004.249006 1848.415754 1430.629328 1611.504633 1245.698935 1533.716189 1761.417879 2502.743806 2479.415407 3140.977379 3197.085261 2976.274404 2878.544273 2518.153108 2237.429383 2533.339048 2958.164147 2376.981495 5438.010307 2999.675629 3106.447947 2599.38375 3649.862679 3316.948888 2754.6122 Spermidine 268.9059039 277.9527361 340.5138699 240.59503 263.9870795 411.3040418 800.3507943 238.7920453 254.6170638 235.6349717 326.6421039 217.6928135 180.810518 232.1521649 178.4691189 79.41274907 101.5486986 152.3263659 357.8053321 369.2747892 338.1207565 359.5800239 361.9438796 384.1991653 337.7029746 319.2450332 309.0745723 285.4910546 320.7658807 379.6844709 276.1575814 670.8091066 191.3202505 332.5593446 431.1898279 343.6992896 Thiamine 8.779391835 6.36163982 2.697309466 3.557779186 11.39743179 8.097861295 5.388313115 1.957282621 2.019009467 3.107402698 1.485639256 2.294398054 2.326162764 2.68093235 2.791942291 2.111735113 2.374947708 2.459776664 2.093644175 2.803773966 4.363378414 2.985778112 2.997120979 2.189595741 2.968553221 3.20849796 2.450485435 3.174390997 3.957500665 5.29190737 2.10022663 4.053750367 2.931745446 3.081482167 4.063553529 3.541773385 Inosine 10821.68599 11759.06788 11781.31392 11612.52906 11843.39602 11097.84406 11376.91968 10970.64936 11576.64622 12470.96358 10047.30235 10501.53719 10270.37633 9571.483914 9289.678716 9372.469558 9013.796799 10035.2873 10134.50356 10704.18583 10344.09551 9940.362824 10588.24565 10425.91339 9959.196363 9128.647684 10404.67616 11135.56372 10661.52309 10821.31312 10383.31432 9786.888094 8646.078565 10038.77228 9905.908944 9720.388145 Cytosine 52.10741145 68.53996379 57.60554734 48.21158395 59.10669418 62.75202709 65.1526711 262.5292327 199.2763918 197.127871 255.089422 165.1025274 243.8884064 188.0680266 189.20706 238.987817 372.8168134 284.5771902 151.9639585 155.3339964 123.3119304 244.15761 129.3786487 164.1220322 278.9662634 266.6090442 170.7130494 232.0486182 275.6817584 386.4203834 363.1007334 198.9083482 381.0765845 279.9523827 190.5148276 353.4492605 Guanosine 5'-monophosphate 1466.248908 1170.251177 1081.28927 1369.672532 893.4986191 861.3555165 1165.709566 1381.580169 1782.544526 1219.66085 1201.102582 1462.65429 285.4936603 519.280346 801.1483516 554.4380196 524.4971091 678.3491133 761.5363808 838.7641805 857.3768469 1131.031516 1010.50357 875.7142912 786.8299194 798.0674364 1108.821517 748.6488203 1044.377386 946.7173437 841.9771911 976.8896498 921.4376646 799.737831 1346.214693 1016.06057 Alanine 175.8685948 200.5733458 155.6459839 156.5867197 181.0428576 193.6859648 183.3582276 232.6374119 176.3271808 259.5119971 287.3394445 210.8048243 164.8539054 175.4918877 160.6882071 150.2000443 157.6465289 186.4191632 201.772839 235.1601356 279.0229857 155.2090594 222.1448038 178.0450042 290.1084785 236.3074394 280.4746295 218.4248553 261.2620789 219.0021569 280.6554745 339.1509373 298.306559 399.0703469 319.9506442 345.9562991 Uracil 512.7346877 666.5627843 639.5284768 531.7812112 593.9078909 670.253942 728.0842267 649.3120597 475.5707371 656.9355432 664.6769846 545.1184807 620.6271189 544.2799514 418.1553116 300.228404 528.1613172 335.6600809 321.0954813 506.6254778 424.8561816 409.7680235 392.2652069 410.1085926 336.2863407 252.8985147 258.2163075 324.5034809 311.7531294 365.7528853 593.0347403 562.3610711 627.0408488 533.495532 430.5092647 406.6657044 Tryptophan 5520.918181 5757.418429 5108.177845 5654.075601 6049.673616 5540.168358 6908.939157 7663.184915 6975.421354 7472.70546 7629.936671 7150.256683 5875.236464 6298.075886 6151.294531 6646.172509 6728.342291 7797.547162 8226.201552 8120.375589 8320.255357 6825.441709 7309.84579 7666.395579 8879.306824 7935.114336 8660.081263 7783.712712 8315.600156 7987.40129 9796.473012 10132.8343 9361.304661 9164.441454 9475.731972 9354.440268 Adenine 523.3633046 674.8645646 590.9491465 765.5004654 644.9296308 442.5961085 320.0192018 425.8235539 701.7163077 484.5307951 391.632892 526.7800957 159.2726133 244.7176371 316.3039351 306.1932425 198.4416788 312.2706778 437.6423338 398.6123402 411.1654676 697.9932317 488.6180716 574.0827597 269.937065 318.538636 381.8337696 480.5661571 420.2942466 328.314677 225.8705162 254.9372277 154.3521789 243.3370608 254.5186456 214.695115 Phosphoenolpyruvic acid 13.05795765 13.68376079 36.98439912 13.29150093 12.92191829 13.5058206 17.83702474 14.4355729 9.732178197 9.86696176 17.55681671 11.40212966 22.73128134 23.51884308 20.52419353 76.26835129 54.57622296 67.15104057 7.162094847 9.276400837 13.80284278 9.413894293 9.443698384 7.437970778 22.41415287 19.60703569 8.196811992 8.733514372 29.77575712 28.79706094 17.89873388 16.45727694 29.93794261 21.87334304 13.64933591 17.21503664 Taurolithocholic acid 59.27810019 47.47356245 21.36856965 44.7491795 63.62991559 53.58920518 49.71804762 24.32037261 25.78707139 39.7419608 30.82836497 37.95197864 49.94991779 29.80044375 33.20844468 21.0131572 16.44076984 23.91285274 16.72898 12.46790198 15.51393558 18.58491794 15.40773907 13.31301424 9.526746442 10.16508986 11.16451993 14.62399699 15.98786195 3.931898158 10.29075261 4.850741078 11.533844 5.083046465 9.755813838 10.5241465 Taurohyodeoxycholic acid 655.6060024 408.2904565 149.7937046 332.7359639 466.1827079 460.3219779 393.435823 176.7858704 181.3098773 338.821417 246.1321224 362.5640191 344.8559235 277.3969974 207.8314625 217.4390291 118.6719009 192.5992581 111.6571136 89.96204717 169.3038189 127.4787679 141.4822443 134.0804315 76.97059996 106.7917277 87.17428726 114.1957617 159.2602225 9.865921493 62.51062502 17.53760174 51.69537278 23.17105511 66.6445641 62.5248349 Aminoadipic acid 96.85807359 55.97139092 42.5898069 77.95372388 47.70317247 62.97054655 167.6815554 580.6067555 458.0539477 970.0301638 571.6983183 903.5959094 276.7372275 204.7841467 189.0728554 324.0536658 135.2744657 316.9584393 326.1092647 178.9317091 127.7035467 163.0812591 235.4932025 135.188367 155.0476292 139.4278416 240.4435981 473.8814985 284.8945953 327.2429525 363.3769473 248.6481429 362.4025237 277.606004 248.9621706 213.8407306 Norvaline 12336.36695 10392.03881 9289.340997 12218.41538 12139.77077 11785.4091 13855.56766 17409.36336 14268.8358 18856.90391 15333.6148 14806.20216 17344.69689 16646.86903 16512.3731 17782.32602 17560.30384 21182.56103 19081.8357 17535.07064 15561.47734 15860.0797 16279.43252 17002.96401 20751.58771 19333.35983 21795.09457 21023.13695 18886.94429 16541.65086 22863.36709 19827.97775 21356.76206 21047.14856 21461.54003 23182.6717 Pyroglutamic acid 1095.832272 1059.021126 956.9090472 1257.241581 1282.942008 1259.835013 946.5383154 1221.434058 1040.557609 1360.492013 942.9386927 1044.464773 814.6865968 945.6019926 844.6215846 980.9990064 798.0402465 1146.439196 1301.061806 1112.853606 1315.328891 1045.799958 1123.910159 851.3784594 1050.415772 1141.000358 1039.510096 1071.561121 910.6205371 844.1009284 936.5968118 983.9263945 675.3707768 1260.040819 1031.62952 829.4832147 Pipecolic acid 1023.2025 888.2560731 886.2700498 1280.939118 1205.916014 983.4995893 790.7276475 1141.57139 1031.310116 1284.184913 877.8852496 925.086471 749.0829089 775.7222696 665.402375 880.0376181 692.3378944 965.1377687 1296.128055 1045.292138 1161.663406 1052.249475 1149.616546 813.5424863 953.9910119 1144.336967 940.9754289 1027.136846 869.6310261 707.7739826 805.6030387 822.2739628 651.1426276 1316.756079 877.4033375 761.8610716 L-Glutamine 445.6631672 439.9994434 663.8110556 476.6729233 755.6681279 556.5892857 541.936357 391.8074747 281.5036056 303.4586619 462.8842268 356.1877521 424.4489915 388.559237 417.0807031 843.5178602 520.6279025 730.5859621 319.2926473 493.5739962 571.1703416 300.2290941 426.7515669 396.4083511 517.6234666 468.5917752 348.9434043 473.1877729 655.3020573 549.7464051 750.4782354 611.6050937 620.820999 555.2889654 530.1254776 520.5972935 L-Ornithine 121.9672856 105.4329002 108.6008113 125.7591376 114.6714173 112.4216804 141.5062356 136.4861126 105.1526681 108.1909767 127.4251233 114.4328002 137.3887471 126.2232046 118.4233065 126.8246716 125.4995886 171.9883975 165.3373645 148.5570608 159.1698565 147.1889969 147.7222079 158.6260023 198.7645419 175.9573698 165.7845545 180.5479105 181.905914 187.9993796 177.2950521 176.7501926 134.2580779 162.7246044 177.7308123 172.4982436 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Polarity m/z RT 2,4-Diaminobutyric acid Positive 119.11 1.95 Isoleucine Positive 132.18 2.24 L-Homoserine Positive 120.07 1.08 2-Aminoimidazole Positive 84.06 0.73 Acetylcholine Positive 147.13 1 L-Norleucine Positive 132.1 2.26 3-Phenylpropionylglycine Positive 208.24 8.93 L-Citrulline Positive 176.2 1.09 Normetanephrine Positive 184.1 1.18 L-Kynurenine Positive 209.22 4.07 Nicotinic acid Positive 124.12 1.54 N-Acetyl-L-methionine Positive 192.26 6 5-Methylcytidine Positive 258.25 1.52 Guanidineacetic acid Positive 118.12 1.22 Pyridoxal Positive 168.13 1.38 Gamma-Aminobutyric acid Positive 104.13 0.96 L-Proline Positive 116.14 1 L-Methionine Positive 150.22 1.44 L-Leucine Positive 132.18 2.21 L-Threonine Positive 120.13 1.07 L-Phenylalanine Positive 166.2 4.31 L-Glutamate Positive 148.06 1.08 his Positive 134.11 1.11 L-Valine Positive 118.09 1.25 Hippuric acid Positive 180.16 6.84 6-Aminocaproic acid Positive 132.11 1.01 Beta-Sitosterol Positive 415.72 13 Trans-4-Hydroxy-L-proline Positive 132.14 2.25 L-Ascorbic acid Positive 177.04 1.19 Sarcosine Positive 90.06 0.99 2-Deoxyguanosine Positive 268.27 3.53 Deoxycytidine Positive 228.23 1.38 Dopamine Positive 154.15 2.76 Isonicotinic acid Positive 124.12 1.53 Reduced glutathione Positive 308.09 1.46 2-Deoxyadenosine Positive 252.1 4.57 Cytidine monophosphate Positive 324.21 1.04 Biotin Positive 245.32 7.32 Adenosine Positive 268.25 2.68 L-Homocysteine Positive 136.05 1.06 Inosine-5'-monophosphate Positive 349.06 1.33 Cytidine Positive 244.23 1.27 N-Acetylglutamine Positive 189.19 1.24 Betaine Positive 118.16 0.95 Indole-3-acetic acid Positive 176.1 11.07 Histamine Positive 112.09 1.26 L-Arginine Positive 175.21 1.05 L-Lysine Positive 147.2 1.07 Thymine Positive 127.12 3.84 Putrescine Positive 89.08 1.66 Serotonin Positive 177.19 3.65 L-Carnitine hydrochloride Positive 162.1 0.95 5-Aminolevulinic acid Positive 132.07 1 5-aminosalicylic acid Positive 154.15 2.69 Adenylosuccinic acid Positive 464.08 3.83 Hexanoylcarnitine Positive 260.1 8.53 Palmitoyl-l-carnitine Positive 400.34 13.25 3-Guanidinopropionic acid? Positive 132.14 1.04 Acetylcarnitine Positive 204.21 1.39 Adenosine 5'-monophosphate Positive 348.07 1.33 Sphinganine Positive 302.52 12.97 Taurine Positive 126.16 1.06 Oxidized glutathione Positive 613.2 1.72 2'-Deoxycytidine 5'-monophosphate Positive 308.07 1.18 Uridine 5'-monophosphate Positive 325.05 1.13 S-(5'-Adenosyl)-L-homocysteine Positive 385.1 1.69 Dephospho-CoA Positive 688.2 4.95 Choline Positive 105.1 0.93 Creatine Positive 132.08 0.99 Spermidine Positive 146.17 0.71 Thiamine Positive 266.12 0.96 Inosine Positive 269.09 3.08 Cytosine Positive 112.05 1.26 Guanosine 5'-monophosphate Positive 364.07 1.37 Alanine Positive 90.1 0.99 Uracil Positive 113.1 1.76 Tryptophan Positive 205.1 5.73 Adenine Positive 136.1 2.68 Phosphoenolpyruvic acid Positive 168.99 0.91 Taurolithocholic acid Positive 484.31 12.24 Taurohyodeoxycholic acid Positive 500.31 12.27 Aminoadipic acid Positive 162.08 1.02 Norvaline Positive 118.09 1.22 Pyroglutamic acid Positive 130.05 1.25 Pipecolic acid Positive 130.09 1.27 L-Glutamine Positive 147.08 1.07 L-Ornithine Positive 133.1 2.02 METABOLITES_END #END