#METABOLOMICS WORKBENCH zys1986062186_20250809_004056 DATATRACK_ID:6261 STUDY_ID:ST004186 ANALYSIS_ID:AN007231 PROJECT_ID:PR002641 VERSION 1 CREATED_ON November 5, 2025, 5:35 pm #PROJECT PR:PROJECT_TITLE Discovery and Validation of Metabolic Biomarkers for 'Liver Qi Stagnation' and PR:PROJECT_TITLE 'Liver-Gallbladder Damp-Heat' Syndromes in Cholelithiasis: An Integrated Study PR:PROJECT_TITLE Using Non-targeted and Targeted Metabolomics PR:PROJECT_SUMMARY In order to explore the metabolic differences between the two major traditional PR:PROJECT_SUMMARY Chinese medicine disorders related to gallstones, namely "Liver Qi Stagnation" PR:PROJECT_SUMMARY (LQS) and "Liver and Gallbladder Damp Heat" (LGDH), this study employed a PR:PROJECT_SUMMARY comprehensive metabolomics approach on serum and urine. Our aim was to identify PR:PROJECT_SUMMARY objective biomarkers in the serum and urine to achieve the differentiation of PR:PROJECT_SUMMARY the disorders and to elucidate the underlying biological basis. PR:INSTITUTE First Affiliated Hospital of Dalian Medical University PR:LAST_NAME Zhang PR:FIRST_NAME Yunshu PR:ADDRESS No.222 Zhongshan Road, Xigang District, Dalian City, Liaoning Province, Dalian, PR:ADDRESS Xigang District, Dalian City, Liaoning Province, 116000, China PR:EMAIL zys196062186@163.com PR:PHONE 0411-93635863 #STUDY ST:STUDY_TITLE Discovery and Validation of Metabolic Biomarkers for 'Liver Qi Stagnation' and ST:STUDY_TITLE 'Liver-Gallbladder Damp-Heat' Syndromes in Cholelithiasis: Blood untargeted ST:STUDY_SUMMARY In order to investigate the metabolic differences between the two main ST:STUDY_SUMMARY traditional Chinese medicine syndromes of gallstones - "Liver Qi Stagnation" ST:STUDY_SUMMARY (LQS) and "Liver and Gallbladder Damp Heat" (LGDH), this study employed a ST:STUDY_SUMMARY comprehensive non-targeted metabolomics approach on serum. Our aim was to ST:STUDY_SUMMARY identify objective biomarkers in serum for the differentiation of the diseases ST:STUDY_SUMMARY and to elucidate the underlying biological basis. This study employed a ST:STUDY_SUMMARY comprehensive untargeted metabolomics approach for the serum sample, and a total ST:STUDY_SUMMARY of 545 metabolites were detected. ST:INSTITUTE First Affiliated Hospital of Dalian Medical University ST:LAST_NAME Zhang ST:FIRST_NAME yunshu ST:ADDRESS No.222 Zhongshan Road, Xigang District, Dalian City, Liaoning Province ST:EMAIL zys1986062186@163.com ST:PHONE 0411-83635863 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #FACTORS #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 SRX1 SRX1 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX1.mzML; RAW_FILE_NAME=M2/SX1.mzML SUBJECT_SAMPLE_FACTORS SRX3 SRX3 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX3.mzML; RAW_FILE_NAME=M2/SX3.mzML SUBJECT_SAMPLE_FACTORS SRX4 SRX4 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX4.mzML; RAW_FILE_NAME=M2/SX4.mzML SUBJECT_SAMPLE_FACTORS SRX6 SRX6 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX6.mzML; RAW_FILE_NAME=M2/SX6.mzML SUBJECT_SAMPLE_FACTORS SRX8 SRX8 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX8.mzML; RAW_FILE_NAME=M2/SX8.mzML SUBJECT_SAMPLE_FACTORS SRX9 SRX9 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX9.mzML; RAW_FILE_NAME=M2/SX9.mzML SUBJECT_SAMPLE_FACTORS SRX11 SRX11 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX11.mzML; RAW_FILE_NAME=M2/SX11.mzML SUBJECT_SAMPLE_FACTORS SRX12 SRX12 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX12.mzML; RAW_FILE_NAME=M2/SX12.mzML SUBJECT_SAMPLE_FACTORS SRX15 SRX15 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX15.mzML; RAW_FILE_NAME=M2/SX15.mzML SUBJECT_SAMPLE_FACTORS SRX16 SRX16 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX16.mzML; RAW_FILE_NAME=M2/SX16.mzML SUBJECT_SAMPLE_FACTORS SRX17 SRX17 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX17.mzML; RAW_FILE_NAME=M2/SX17.mzML SUBJECT_SAMPLE_FACTORS SRX18 SRX18 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX18.mzML; RAW_FILE_NAME=M2/SX18.mzML SUBJECT_SAMPLE_FACTORS SRX20 SRX20 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX20.mzML; RAW_FILE_NAME=M2/SX20.mzML SUBJECT_SAMPLE_FACTORS SRX21 SRX21 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX21.mzML; RAW_FILE_NAME=M2/SX21.mzML SUBJECT_SAMPLE_FACTORS SRX22 SRX22 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX22.mzML; RAW_FILE_NAME=M2/SX22.mzML SUBJECT_SAMPLE_FACTORS SRX24 SRX24 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX24.mzML; RAW_FILE_NAME=M2/SX24.mzML SUBJECT_SAMPLE_FACTORS SRX25 SRX25 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX25.mzML; RAW_FILE_NAME=M2/SX25.mzML SUBJECT_SAMPLE_FACTORS SRX27 SRX27 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX27.mzML; RAW_FILE_NAME=M2/SX27.mzML SUBJECT_SAMPLE_FACTORS SRX28 SRX28 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX28.mzML; RAW_FILE_NAME=M2/SX28.mzML SUBJECT_SAMPLE_FACTORS SRX29 SRX29 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX29.mzML; RAW_FILE_NAME=M2/SX29.mzML SUBJECT_SAMPLE_FACTORS SRX30 SRX30 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX30.mzML; RAW_FILE_NAME=M2/SX30.mzML SUBJECT_SAMPLE_FACTORS SRX31 SRX31 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX31.mzML; RAW_FILE_NAME=M2/SX31.mzML SUBJECT_SAMPLE_FACTORS SRX32 SRX32 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX32.mzML; RAW_FILE_NAME=M2/SX32.mzML SUBJECT_SAMPLE_FACTORS SRX33 SRX33 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX33.mzML; RAW_FILE_NAME=M2/SX33.mzML SUBJECT_SAMPLE_FACTORS SRX34 SRX34 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX34.mzML; RAW_FILE_NAME=M2/SX34.mzML SUBJECT_SAMPLE_FACTORS SRX36 SRX36 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX36.mzML; RAW_FILE_NAME=M2/SX36.mzML SUBJECT_SAMPLE_FACTORS SRX37 SRX37 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX37.mzML; RAW_FILE_NAME=M2/SX37.mzML SUBJECT_SAMPLE_FACTORS SRX38 SRX38 Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat RAW_FILE_NAME=M1/SX38.mzML; RAW_FILE_NAME=M2/SX38.mzML SUBJECT_SAMPLE_FACTORS QZX1 QZX1 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX1.mzML; RAW_FILE_NAME=M2/QX1.mzML SUBJECT_SAMPLE_FACTORS QZX2 QZX2 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX2.mzML; RAW_FILE_NAME=M2/QX2.mzML SUBJECT_SAMPLE_FACTORS QZX3 QZX3 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX3.mzML; RAW_FILE_NAME=M2/QX3.mzML SUBJECT_SAMPLE_FACTORS QZX4 QZX4 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX4.mzML; RAW_FILE_NAME=M2/QX4.mzML SUBJECT_SAMPLE_FACTORS QZX5 QZX5 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX5.mzML; RAW_FILE_NAME=M2/QX5.mzML SUBJECT_SAMPLE_FACTORS QZX6 QZX6 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX6.mzML; RAW_FILE_NAME=M2/QX6.mzML SUBJECT_SAMPLE_FACTORS QZX8 QZX8 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX8.mzML; RAW_FILE_NAME=M2/QX8.mzML SUBJECT_SAMPLE_FACTORS QZX10 QZX10 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX10.mzML; RAW_FILE_NAME=M2/QX10.mzML SUBJECT_SAMPLE_FACTORS QZX11 QZX11 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX11.mzML; RAW_FILE_NAME=M2/QX11.mzML SUBJECT_SAMPLE_FACTORS QZX12 QZX12 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX12.mzML; RAW_FILE_NAME=M2/QX12.mzML SUBJECT_SAMPLE_FACTORS QZX13 QZX13 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX13.mzML; RAW_FILE_NAME=M2/QX13.mzML SUBJECT_SAMPLE_FACTORS QZX14 QZX14 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX14.mzML; RAW_FILE_NAME=M2/QX14.mzML SUBJECT_SAMPLE_FACTORS QZX15 QZX15 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX15.mzML; RAW_FILE_NAME=M2/QX15.mzML SUBJECT_SAMPLE_FACTORS QZX16 QZX16 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX16.mzML; RAW_FILE_NAME=M2/QX16.mzML SUBJECT_SAMPLE_FACTORS QZX17 QZX17 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX17.mzML; RAW_FILE_NAME=M2/QX17.mzML SUBJECT_SAMPLE_FACTORS QZX18 QZX18 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX18.mzML; RAW_FILE_NAME=M2/QX18.mzML SUBJECT_SAMPLE_FACTORS QZX19 QZX19 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX19.mzML; RAW_FILE_NAME=M2/QX19.mzML SUBJECT_SAMPLE_FACTORS QZX20 QZX20 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX20.mzML; RAW_FILE_NAME=M2/QX20.mzML SUBJECT_SAMPLE_FACTORS QZX21 QZX21 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX21.mzML; RAW_FILE_NAME=M2/QX21.mzML SUBJECT_SAMPLE_FACTORS QZX22 QZX22 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX22.mzML; RAW_FILE_NAME=M2/QX22.mzML SUBJECT_SAMPLE_FACTORS QZX23 QZX23 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX23.mzML; RAW_FILE_NAME=M2/QX23.mzML SUBJECT_SAMPLE_FACTORS QZX24 QZX24 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX24.mzML; RAW_FILE_NAME=M2/QX24.mzML SUBJECT_SAMPLE_FACTORS QZX25 QZX25 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX25.mzML; RAW_FILE_NAME=M2/QX25.mzML SUBJECT_SAMPLE_FACTORS QZX26 QZX26 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX26.mzML; RAW_FILE_NAME=M2/QX26.mzML SUBJECT_SAMPLE_FACTORS QZX27 QZX27 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX27.mzML; RAW_FILE_NAME=M2/QX27.mzML SUBJECT_SAMPLE_FACTORS QZX28 QZX28 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX28.mzML; RAW_FILE_NAME=M2/QX28.mzML SUBJECT_SAMPLE_FACTORS QZX29 QZX29 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX29.mzML; RAW_FILE_NAME=M2/QX29.mzML SUBJECT_SAMPLE_FACTORS QZX30 QZX30 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX30.mzML; RAW_FILE_NAME=M2/QX30.mzML SUBJECT_SAMPLE_FACTORS QZX31 QZX31 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX31.mzML; RAW_FILE_NAME=M2/QX31.mzML SUBJECT_SAMPLE_FACTORS QZX33 QZX33 Sample source:Blood | Disease:Liver Depression and Qi Stagnation RAW_FILE_NAME=M1/QX33.mzML; RAW_FILE_NAME=M2/QX33.mzML SUBJECT_SAMPLE_FACTORS DZX1 DZX1 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX1.mzML; RAW_FILE_NAME=M2/DX1.mzML SUBJECT_SAMPLE_FACTORS DZX2 DZX2 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX2.mzML; RAW_FILE_NAME=M2/DX2.mzML SUBJECT_SAMPLE_FACTORS DZX3 DZX3 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX3.mzML; RAW_FILE_NAME=M2/DX3.mzML SUBJECT_SAMPLE_FACTORS DZX4 DZX4 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX4.mzML; RAW_FILE_NAME=M2/DX4.mzML SUBJECT_SAMPLE_FACTORS DZX5 DZX5 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX5.mzML; RAW_FILE_NAME=M2/DX5.mzML SUBJECT_SAMPLE_FACTORS DZX6 DZX6 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX6.mzML; RAW_FILE_NAME=M2/DX6.mzML SUBJECT_SAMPLE_FACTORS DZX7 DZX7 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX7.mzML; RAW_FILE_NAME=M2/DX7.mzML SUBJECT_SAMPLE_FACTORS DZX8 DZX8 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX8.mzML; RAW_FILE_NAME=M2/DX8.mzML SUBJECT_SAMPLE_FACTORS DZX9 DZX9 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX9.mzML; RAW_FILE_NAME=M2/DX9.mzML SUBJECT_SAMPLE_FACTORS DZX10 DZX10 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX10.mzML; RAW_FILE_NAME=M2/DX10.mzML SUBJECT_SAMPLE_FACTORS DZX11 DZX11 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX11.mzML; RAW_FILE_NAME=M2/DX11.mzML SUBJECT_SAMPLE_FACTORS DZX12 DZX12 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX12.mzML; RAW_FILE_NAME=M2/DX12.mzML SUBJECT_SAMPLE_FACTORS DZX13 DZX13 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX13.mzML; RAW_FILE_NAME=M2/DX13.mzML SUBJECT_SAMPLE_FACTORS DZX15 DZX15 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX15.mzML; RAW_FILE_NAME=M2/DX15.mzML SUBJECT_SAMPLE_FACTORS DZX16 DZX16 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX16.mzML; RAW_FILE_NAME=M2/DX16.mzML SUBJECT_SAMPLE_FACTORS DZX17 DZX17 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX17.mzML; RAW_FILE_NAME=M2/DX17.mzML SUBJECT_SAMPLE_FACTORS DZX18 DZX18 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX18.mzML; RAW_FILE_NAME=M2/DX18.mzML SUBJECT_SAMPLE_FACTORS DZX19 DZX19 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX19.mzML; RAW_FILE_NAME=M2/DX19.mzML SUBJECT_SAMPLE_FACTORS DZX20 DZX20 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX20.mzML; RAW_FILE_NAME=M2/DX20.mzML SUBJECT_SAMPLE_FACTORS DZX21 DZX21 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX21.mzML; RAW_FILE_NAME=M2/DX21.mzML SUBJECT_SAMPLE_FACTORS DZX22 DZX22 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX22.mzML; RAW_FILE_NAME=M2/DX22.mzML SUBJECT_SAMPLE_FACTORS DZX23 DZX23 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX23.mzML; RAW_FILE_NAME=M2/DX23.mzML SUBJECT_SAMPLE_FACTORS DZX24 DZX24 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX24.mzML; RAW_FILE_NAME=M2/DX24.mzML SUBJECT_SAMPLE_FACTORS DZX25 DZX25 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX25.mzML; RAW_FILE_NAME=M2/DX25.mzML SUBJECT_SAMPLE_FACTORS DZX26 DZX26 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX26.mzML; RAW_FILE_NAME=M2/DX26.mzML SUBJECT_SAMPLE_FACTORS DZX27 DZX27 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX27.mzML; RAW_FILE_NAME=M2/DX27.mzML SUBJECT_SAMPLE_FACTORS DZX28 DZX28 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX28.mzML; RAW_FILE_NAME=M2/DX28.mzML SUBJECT_SAMPLE_FACTORS DZX29 DZX29 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX29.mzML; RAW_FILE_NAME=M2/DX29.mzML SUBJECT_SAMPLE_FACTORS DZX31 DZX31 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX31.mzML; RAW_FILE_NAME=M2/DX31.mzML SUBJECT_SAMPLE_FACTORS DZX32 DZX32 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX32.mzML; RAW_FILE_NAME=M2/DX32.mzML SUBJECT_SAMPLE_FACTORS DZX33 DZX33 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX33.mzML; RAW_FILE_NAME=M2/DX33.mzML SUBJECT_SAMPLE_FACTORS DZX34 DZX34 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX34.mzML; RAW_FILE_NAME=M2/DX34.mzML SUBJECT_SAMPLE_FACTORS DZX35 DZX35 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/DX35.mzML; RAW_FILE_NAME=M2/DX35.mzML SUBJECT_SAMPLE_FACTORS QC1 QC1 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/M1-QC1.mzML; RAW_FILE_NAME=M2/M2-QC1.mzML SUBJECT_SAMPLE_FACTORS QC2 QC2 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/M1-QC2.mzML; RAW_FILE_NAME=M2/M2-QC2.mzML SUBJECT_SAMPLE_FACTORS QC3 QC3 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/M1-QC3.mzML; RAW_FILE_NAME=M2/M2-QC3.mzML SUBJECT_SAMPLE_FACTORS QC4 QC4 Sample source:Blood | Disease:Healthy RAW_FILE_NAME=M1/M1-QC4.mzML; RAW_FILE_NAME=M2/M2-QC4.mzML #COLLECTION CO:COLLECTION_SUMMARY In this study, a total of 91 participants were recruited, including 33 healthy CO:COLLECTION_SUMMARY controls (HC), 30 patients with 'Liver Depression and Qi Stagnation'( LQS) CO:COLLECTION_SUMMARY syndrome and gallstone disease, and 28 patients with 'Liver-Gallbladder CO:COLLECTION_SUMMARY Damp-Heat'(LGDH) syndrome. A dual-pronged strategy was employed to analyze the CO:COLLECTION_SUMMARY serum and urine samples. Firstly, a non-targeted platform based on UPLC-HRMS was CO:COLLECTION_SUMMARY used for global analysis, identifying [the number of non-targeted metabolic CO:COLLECTION_SUMMARY features in the serum] and [the number of non-targeted metabolic features in the CO:COLLECTION_SUMMARY urine] respectively. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY There was no treatment study in this research. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The aliquots were thawed at 4°C for 60 minutes and then gently blown with a SP:SAMPLEPREP_SUMMARY pipetting gun to allow uniform distribution of the sample. Then, 120μL of serum SP:SAMPLEPREP_SUMMARY was transferred to a 2 mL EP tube (Aixgen USA), and 480 μL of methanol was SP:SAMPLEPREP_SUMMARY added. The samples were vortexed for 5 min then allowed to stand for 10 min at SP:SAMPLEPREP_SUMMARY room temperature and centrifuged at 13000 g at 4°C (Thermo Scientific, USA) for SP:SAMPLEPREP_SUMMARY 10 minutes. The upper extracts were transferred to a 1.5ml tube and lyophilized SP:SAMPLEPREP_SUMMARY for 3 hours in a vacuum freeze dryer (Labconco Corporation, USA) and then stored SP:SAMPLEPREP_SUMMARY at 4°C until injection. Prior to analysis, the extracts were redissolved in 500 SP:SAMPLEPREP_SUMMARY μl acetonitril-water (1:3,v/v). Quality control (QC) samples were prepared by SP:SAMPLEPREP_SUMMARY mixing equal amounts of samples. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Waters ACQUITY UPLC HSS C18 (100 x 2.1mm,1.8um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 2% B to 98% B in 10 min CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 50 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS - #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples SRX1 SRX3 SRX4 SRX6 SRX8 SRX9 SRX11 SRX12 SRX15 SRX16 SRX17 SRX18 SRX20 SRX21 SRX22 SRX24 SRX25 SRX27 SRX28 SRX29 SRX30 SRX31 SRX32 SRX33 SRX34 SRX36 SRX37 SRX38 QZX1 QZX2 QZX3 QZX4 QZX5 QZX6 QZX8 QZX10 QZX11 QZX12 QZX13 QZX14 QZX15 QZX16 QZX17 QZX18 QZX19 QZX20 QZX21 QZX22 QZX23 QZX24 QZX25 QZX26 QZX27 QZX28 QZX29 QZX30 QZX31 QZX33 DZX1 DZX2 DZX3 DZX4 DZX5 DZX6 DZX7 DZX8 DZX9 DZX10 DZX11 DZX12 DZX13 DZX15 DZX16 DZX17 DZX18 DZX19 DZX20 DZX21 DZX22 DZX23 DZX24 DZX25 DZX26 DZX27 DZX28 DZX29 DZX31 DZX32 DZX33 DZX34 DZX35 QC1 QC2 QC3 QC4 Factors Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver-Gallbladder Damp-Heat Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Liver Depression and Qi Stagnation Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy Sample source:Blood | Disease:Healthy LysoPC(19:0/0:0) 35698 91223 11745 9779 4851 12832 9320 4851 15007 12373 4851 9781 4851 10798 11957 11289 11194 4851 51632 4851 11043 189652 4851 4851 4851 20243 4851 12434 9479 4851 4851 4851 9223 19050 11546 43196 13353 23600 14147 5699 13770 4851 11461 14614 6666 24223 10849 120572 11764 40508 15445 9687 15143 10012 9419 27278 13607 13783 71572 14137 23300 8015 8045 9360 13496 173765 17737 73333 16966 9586 11595 16621 4851 10088 10994 35374 55111 10513 4851 9566 9836 11052 127181 11941 22124 74717 26193 9378 10549 21331 26581 9700 12570 9632 6208 N-Acetylasparagine 716904 101670 1691470 343882 901078 43498 230438 26008 56164 95169 2992386 1558213 30431 891888 171844 102358 575107 83545 413918 783375 242972 127105 56869 370958 88329 40515 111213 65711 524733 5344451 42926 341233 62772 94126 26646 8609 199900 44828 42970 3753 671251 31824 134955 198938 25168 92877 139309 90527 221016 468547 105596 3334 653257 146328 259337 62381 77817 223481 6465 61211 231162 105437 3937 47455 249562 219503 119363 38264 3200 119098 322948 104922 422300 342794 2920 211725 46935 55254 114199 115130 58722 31838 39321 33189 46508 81401 194674 11021 26163 11108 12415 175496 251096 302130 314740 2-Pyrrolidinone 578139 226369 460259 388567 1420443 765553 493054 1570363 522291 574865 255113 282437 746776 1274001 357570 329354 502096 402757 634042 135318 404435 362600 327635 80139 1509101 2865342 4220747 146132 699890 610725 193801 997842 1179796 620505 28478 56271 207806 192373 258162 335939 86957 211056 188882 377089 467888 1499199 1071191 300749 3966642 150419 30760 992952 58349 2319150 621059 319636 2034975 4022596 859379 643517 635111 1653634 444423 1368082 1212295 909024 127690 248316 1899069 55904 2427494 632014 276074 1189042 847148 386155 531924 561916 343961 1333249 420367 670562 353168 320764 312972 346426 475412 1114980 1868574 1240389 484265 2932376 2949807 3453463 1839602 Hexadecenoylcarnitine(AcCa(16:1) 24841476 21702627 20174365 31796967 23995633 37138364 18658751 21099483 70102798 55201619 7329750 98106237 27416035 57494235 19747649 39540966 21826513 25903616 32064436 39896365 49228660 25486186 28854585 45194396 29625023 16559967 26567864 32032776 49568371 38719103 12968027 23283079 22279424 27286599 14897220 20951944 25220536 20106036 16081176 14479838 16975932 39163896 19404149 18988146 11709756 21964970 12459363 36139989 25365213 18638609 7798476 20711687 4488579 37741087 25362288 21197036 19920045 20490441 18560203 13807275 8227373 6931253 7840248 15133166 12443921 11063835 19009510 9806235 14885317 29653606 18987966 10827641 4996451 8435996 23841690 11569744 5983855 16661337 18125024 15466406 8793747 18064050 15625571 13612543 15920291 18027954 9849098 9143977 16757741 11141513 15101126 21742525 16166558 15242909 10298057 Linolenylcarnitine(AcCa(18:3) 6287033 9936623 6569414 6480626 4747018 12307892 5666735 8172987 14537153 10026611 1528054 12911845 7193180 11251614 5518199 7213109 5221250 5764105 9647341 6856636 9138488 7430679 4985714 9914447 7623417 3345249 7950759 6947079 8267272 15432213 5904840 4769790 6177680 9695049 6177395 5461092 5135958 2359001 7918960 5228128 4235459 17209874 9007415 12239612 4871531 8280315 9283975 7449752 5542701 9703377 3908167 4091454 1806792 7624745 7737910 4085867 5322864 6453371 5013699 5944409 4473610 3079091 2332661 4743526 5528405 4260519 5239692 532895 4924174 19597016 9408595 9276612 8060568 5456972 8445421 2626570 2874725 5412991 9098048 5097295 7632766 4657699 9414102 4998641 5193675 2487793 1765651 5805921 6604140 6013962 11672969 6456702 4739519 4938786 2982328 LysoPC(22:5n3/0:0)+LysoPC(0:0/22:5n6) 8948402 15477444 26443892 21952155 15682372 12298752 9065833 43517500 72432458 24929830 7138577 15387004 52257995 26778346 13058955 11824251 33597075 19476280 12861432 10972904 20789840 28506282 14866442 23071945 19695225 13612214 9323757 43871487 18993104 13812589 28850808 9128440 25904426 37409984 14820511 22676134 16407001 22005908 32937150 21692917 20602228 45561529 22904594 29001184 14719905 31882392 37377399 28490429 10152320 32884203 16058650 17835495 10902848 12082208 16949336 53483029 7550546 11491011 26593363 28766910 18593284 15949177 21203740 36028484 37189759 15006526 28473628 26682790 36356554 28622044 26320158 33093939 14079699 12601023 25960402 40677687 35142956 24339026 24017767 31836938 41126789 28090651 29899793 46627127 52641042 40537591 36560357 38361528 32257255 26003076 32272607 37498218 36563904 31581637 18490562 LysoPC(0:0/20:3) 1725420 5380151 12177380 4725596 6333416 5816947 3703718 15810597 10616309 11980477 3942421 8674690 18563441 10249692 5453408 5791913 10443832 9705362 4859760 3767635 7357804 11924547 4848897 7259763 8667377 2598219 4477295 15612330 8504932 2663046 8889127 4807610 16420646 9611743 5717612 12420453 6693729 12608215 13402749 9550348 9424572 10785733 6552914 11896781 3602522 15575034 12733434 12986333 4493547 19200805 5895193 4398791 2989883 4127789 6603693 9982482 4224806 4423798 7152982 12767410 8255933 5087024 5795753 9297562 16819804 4705436 11584487 17118664 18109269 17211880 14271554 18335147 6657763 7095058 14836946 9516046 6394572 6719423 14222111 11010226 16907683 13352465 19174325 21632454 27027569 20942860 16255888 8021541 15102980 11798293 12580053 15931050 17185846 12928694 8575251 LysoPC(20:3/0:0) 30244118 88525900 127623011 52818489 83309158 72259560 49790466 193932903 200596749 170480950 31539242 96194041 263228057 104466095 61121545 52371992 93326405 117074501 105670765 51525768 77646478 149944788 43117857 90539002 85281094 52742893 48341011 211395420 102428708 49357152 112294129 35439118 178804479 124352492 103711080 151249207 78069207 152167748 200637435 210328186 104610479 125715037 86554767 161954286 72575673 176453464 158506037 126768052 34345015 210879566 65976167 75315553 45782518 64260696 70046630 126227316 56047845 35527266 152242666 136893793 105219467 81901027 126960328 182062597 253357776 76966530 144107928 201433638 237700437 217143344 209546366 225559667 63162138 94146362 196687945 92328250 82036583 96571808 222245146 156306692 234331777 183851683 236819489 281991412 354118480 276164086 162571608 156676845 166543820 122024648 138493159 187663992 173119094 147598554 87598317 LysoPC(18:1/0:0) 466831189 1032139016 743997357 514816268 821547914 996220895 514761244 1599127523 2424092139 1119216194 337090667 893076976 1423845182 1195480113 485790977 491463388 828472814 1083402920 741459817 383483910 745045461 881407828 454097680 638402977 796024723 932227328 354597158 1493014042 1063823532 974511283 1102803466 372221807 1037741942 1013563816 900404624 697819290 457005295 1130936999 1272006081 851141545 510672554 1258767985 522983887 1289995938 734017996 1057583487 1243861639 1329539924 501933669 1358356888 640041042 541346589 562539028 510891013 729228466 1148006292 415221116 403503978 1098924808 1099776714 631667704 802541691 739031102 928514015 1283578561 680151766 1410954094 1474554110 1392276445 806400308 1309237494 1712259746 668165756 506117044 1225368598 1208860205 1384790596 1565000384 968287262 1143746519 1218107411 1295001491 1151185808 1406310090 1577963841 1523370174 1547393333 1493920026 1281417565 752773263 940886370 1240109450 943685622 897178341 582728469 LysoPE(18:1/0:0) 18490776 28934913 29234486 16947652 50192647 29208383 22106838 54138921 92719826 42272993 14456882 34307271 60341796 83309043 18077399 19034155 49989386 55633053 22753261 14947640 36683232 40328971 17592657 25163813 27327089 51869295 10738271 84256609 62354170 30499671 46708628 20770088 43720922 36776884 38099916 24686012 22028583 60170825 37729142 53926238 21747840 68950688 19608515 72581175 43073393 40470236 177986766 85278991 17657353 129506745 22606080 18012894 54618709 19621880 37437762 52454318 15858938 10113397 75213579 106879148 33420994 59297049 80355225 101275633 89050971 63452826 96836643 103620800 164325188 41431472 129706406 199553286 41199474 30867073 73920229 58007012 163013095 63054191 94763692 87704165 111835623 143727913 129349435 72727306 94843784 149497441 109890516 118101975 67355293 34836705 37366958 73939226 58779766 53008642 36932174 Hexanoylcarnitine(AcCa(6:0) 42998278 54963474 64647916 125689028 48050277 41251270 67266418 34815675 130137659 264482618 74136204 75636414 48823740 67975543 27930655 53131232 29002746 31928119 65260290 101563962 101355505 56106157 73115082 68523244 45688081 43238939 133434132 53557140 103729220 127908225 19586200 67819890 47575394 61088328 46804206 27987148 56502767 36682994 29390489 41406543 39774480 55790845 47350564 24331623 23355487 55647925 39868115 49484515 78442322 48456777 21883550 58506625 9498243 72299199 22421688 35918607 56193893 43413986 63955782 20416390 23083184 21489241 63757884 46750102 60354258 26964427 50108989 15125639 30097252 151369970 62173428 37093867 17181071 28733775 55633981 29048828 19702674 44992250 59636908 42178566 55391383 45305848 53774520 39580375 34025269 53892683 11158137 8305568 47487583 12483552 26116214 40317984 33959764 29419859 19737513 Octanoylcarnitine(AcCa(8:0) 98729697 150980644 204223361 496196309 132566659 125950608 122980468 60016127 378456856 1439460875 184130475 220242813 105674582 216463404 92465256 113483387 87674277 91368969 173207924 185272668 127217251 152533486 70527161 202991674 140517068 109066054 463171494 136605951 370250164 221216864 43464302 144411252 145973718 177619771 195288061 63645861 161045504 130338815 70418079 98424022 72908171 111360409 99242875 61418009 74955247 265466569 113053299 172204013 110352235 147930146 45699044 85263662 25475741 157205289 48993082 79360023 91037091 98974106 365876875 67705322 70227456 58728158 207168315 141758934 217594911 88797300 172156569 45152718 61414638 767980007 235642375 91348176 57294931 104280806 180200823 130245764 46624719 184691083 177742720 160697952 173241565 119943590 171137682 69570445 71301142 143701459 42368686 25834388 194503182 63586031 118992158 124631748 107129252 97802626 62553683 Decanoylcarnitine(AcCa(10:0) 160278105 206135806 253347361 836654185 223916054 181069638 172710778 83311179 581516680 2124954853 235629559 453538136 147896461 375150223 134775439 183685274 131607495 143176721 264108191 243156741 141534265 223718414 108170332 268872163 200434667 148848304 836840547 203061525 531037552 310500407 58362445 215264370 211773353 221585155 240730131 86527463 256618267 189052385 91751962 123299374 106467305 165403652 142059865 84062099 101034660 388823633 174615317 249025364 163849647 212497801 54543585 110102150 39431734 301108274 74897368 116749447 163088581 159227690 590003226 113636247 93572238 100808574 276873432 241872594 329274795 135577112 235954135 65493506 108476454 1152791134 327062011 138476322 74080894 141324269 250894835 196091696 83636901 271689209 270603040 220585043 203271006 184933154 208336886 105453153 132181077 265499896 70164054 31177874 294454313 101117656 164468877 196764582 170727906 152699849 97541439 Butyrylcarnitine(AcCa(4:0) 72875346 73683211 85392726 227565203 99407521 66663567 65963178 104331878 125757147 88501104 124658490 91579773 86725011 137728742 39948527 65620671 77195588 57346367 77738894 111927354 92656475 77958686 82464815 102772418 57711605 71471942 228231717 87824206 55798719 165266263 52934949 109635734 124199844 96903653 62688547 75444921 157068567 49122566 66503144 128329092 144755664 101127721 55342882 128319210 39674547 99767377 59475617 80446417 128778696 90404471 53788987 82462545 25572050 74441402 60408295 97408590 78463500 83969848 91979108 59729923 67750424 47680402 91608769 85113567 117390304 114368572 83565229 107113324 117563423 192884025 123454063 137965754 76139290 63664680 107014248 52661089 39179984 65387384 90943114 104124690 148324475 162966593 146591191 203873685 159861489 148254487 42869957 30025108 117408679 28849349 41759386 70196943 57842389 51232685 36934511 Biliverdin isomer2 3073807 4565815 4633186 10496065 1010207 5692435 1781599 1551562 8161534 6532707 5702215 10435556 4051341 1451546 1586485 6848191 4642133 2989723 10701629 1942955 3852961 5689886 7538077 1840129 2617435 3406323 9285457 1637490 5919145 2799037 3141284 7778023 2791611 3836367 5152103 1892676 2175005 2457334 2380909 651765 2616418 23099533 5315605 2972515 701337 2231273 6118110 3436820 4546116 1590216 2126632 7570963 830480 5743419 3450675 7756015 3690447 8519579 3172855 3256551 1333696 2569656 1362139 2238087 1387307 1541077 6798478 1535663 1325755 3544381 4148387 1154639 581304 1066673 2983323 1563642 2345105 2286473 2010849 1706706 2701090 4515517 2395305 3339745 2347830 2454517 454862 404178 1360654 323326 1031688 3695874 3402729 3473405 1854283 Linoleylcarnitine(AcCa(18:2) 128145029 120362475 91544183 138786293 101043861 147790032 105621514 195817568 192770138 170581644 49904048 185670013 99722850 96915893 90040685 114019382 122215684 97333785 162558420 156127638 179900055 112066158 88124887 160465916 138909407 89709105 135924299 127774844 137142434 177568247 107064387 102516460 93531371 149945598 89855743 90297482 80063444 124432622 132226874 60913345 78870919 293522580 154543772 166061624 100918682 124672618 131259341 125243496 85510495 113114640 65386869 84746279 37732376 125041237 127364309 87392121 88419990 113296826 62556926 88668135 63373172 52979661 53105590 61943485 73531572 91631089 149333456 82536946 107978300 221589223 170571250 136238520 80934352 82800900 178938000 46910237 60776435 118897370 119400878 104474146 85174357 85034883 124414605 79419397 75996378 72379314 53397532 109596631 91621302 80670576 170643443 115645559 85093247 86215699 53902176 LysoPE(0:0/22:6) 4485489 12648284 6985385 14416198 13648682 12368588 10803008 24161141 18600139 15003680 4601340 12908192 13367990 17259467 8288532 7295122 16927205 15115970 8145628 5660484 15675690 17603386 7250030 16822001 10622444 18826922 7490934 20357424 18108403 6247941 11568120 6546219 12216869 24845839 17460341 11047399 13678327 15634301 16264745 9278908 12756303 8675752 13449304 20024730 6351352 17564225 11438536 25453956 9381453 23003089 11167044 15872202 5249833 11122538 6256649 28614791 6717239 11046351 20775153 21841852 11433550 9715525 11431720 15023197 15922148 11258400 13540738 17707768 16242743 11493292 14322663 20198844 7905346 8515692 17956597 22319002 16101122 15471857 13005546 18774554 19182024 22045867 21346791 19791136 18045274 19095985 18368131 10508462 20071737 23331540 15673852 19370190 16595018 14299953 9851181 LysoPC(16:0/0:0) 2957059511 6137676301 3862858397 3307897872 4480441458 5275468056 3672954085 7918912051 7117636316 5801957183 1385066532 5011215428 6280139063 5004770047 3229854489 3093962041 5052962267 4248079604 5744615833 3103360408 4275007451 5419153433 3101119097 3850326268 5575173440 4848389085 2757032055 7042941683 4720976436 4386137246 5679364735 2404789709 4908520134 7141062569 6082059258 4950430893 2870092427 6017658212 6543302570 5254665504 4054303423 6301422781 4760656597 7443315809 4053162912 5100405130 5751191768 5077941211 2821163701 6272907037 4404374078 4164244944 3177637880 4369019957 3670236578 5784419133 2703959558 2114332578 5468772471 5954581261 4481021797 4361000345 5149053073 5510808183 6557343078 4974119368 6834201178 7675439132 7453365484 6195227789 7158369610 8133932701 3942934872 3943828440 6964083445 6388337538 6840832025 7414989411 6630437417 6678968324 7076013288 6835677768 6797011522 7692625794 8471748764 6951223755 5885179930 6675391194 5774079843 5031224624 6048058919 6103895025 4763752332 4538968709 3077521103 LysoPC(0:0/18:1) 26687561 56789776 68391591 38691001 58201586 60138214 37800046 90701177 130519470 79295273 30118899 66147168 96833763 89883802 34055490 40196850 63867966 88175556 37207933 30568240 53539458 70398216 35769019 43839326 64003918 62377285 26330208 86401977 77576549 50544697 80671195 37239917 81865162 67647742 50900494 40559320 34801247 62594377 80661155 40693964 38221696 77918137 40854479 71295977 41974778 85522864 101742866 89836570 41543463 103369192 39296396 32484005 38710756 35345032 60212333 69290648 23026467 34548172 41047320 85773306 51339572 41160682 39334612 49515972 84726778 43041539 97963393 86540289 95347810 56740608 95144368 96693635 56607125 31587971 55151708 93222287 77282427 100863094 59148710 69281530 83792065 83648532 61252390 78405583 101301740 82993561 132106164 86798824 105101246 57529383 68044265 99908484 71944018 79343488 53622729 Palmitoylcarnitine(AcCa(16:0) 54131949 56946245 49370008 72607286 77109466 64933286 51608267 137498976 115283277 89015087 23596441 125575619 69400836 107748619 64566506 60633968 104001999 66544694 89648094 73195440 81845627 61292354 58140778 99111775 78221836 61373165 65050044 95803192 73266219 116148115 54499963 82640740 53966923 103745988 47082026 63002705 50699472 69286081 63417471 48130640 58554811 137412482 55071625 104268572 40460457 58755570 64861358 65642512 42745951 75851104 37883931 71435678 27415512 78756831 74278983 79517540 42651133 59827276 46161576 79328650 44978906 33253312 42386636 64912116 61256017 47184139 64182862 31198014 94287383 75781120 73698788 48956519 25991209 37662557 83492414 62609791 53737771 58411736 88634883 68305637 50932842 59993549 64729881 68957660 87596090 75384196 59968144 53106240 53409380 54410547 92601875 83255848 59758720 60493226 46850027 Pro-Hyp 1830563 3423824 2113675 1014091 1411747 2473034 1551885 2813102 3251994 4808343 1619890 4155635 3084597 4428152 1518823 1495127 1120513 5349189 3574901 1754167 5264594 876928 5220699 3379373 2301191 2197232 1075395 1557745 3019096 2687678 2204841 1478836 4222643 3229874 3894369 3189057 1410062 1593069 2981541 2844934 1165333 5482 827194 3229523 3977961 2839652 3157297 1806337 2148919 2114507 1152481 1618739 1057768 2026960 1993076 5330055 3014381 2621727 2051649 2176662 818637 1214380 2409189 987356 1332393 1146677 1780730 2493658 2970637 2294999 945963 1562886 843623 1929265 1764255 836835 2168450 2604043 1811311 1283859 6028896 636617 1090166 1509895 1519680 23090996 1065707 2152454 2530335 1780446 1398974 2941074 1795289 2800457 2710303 N-Hexosyl Alanine 742422 5056787 6678278 8188849 6790601 2579573 3007623 1092650 758976 2954181 2566095 2645029 2105208 3369778 1683589 2609631 4439560 1618051 1501107 3651818 1066797 5143125 1174580 2319828 2636957 8786209 4141915 5794163 1784422 482075 1310499 6793726 5251561 5329112 2190549 3614561 2633471 3990177 2063950 2384451 3996771 3303191 2442208 4250677 1018496 2951241 2899889 3786316 2013592 7094317 3230622 1165108 3778150 1681720 4542273 3230645 995312 5375505 1328493 2324443 5900663 851494 2948005 1517641 3492593 5318578 3738685 4541312 2890880 4998317 4814976 3836660 2752870 10552147 8536759 3508959 3353947 7609298 4560262 12134510 3145729 4626630 4998786 3941911 8731046 3591250 689192 668589 4254757 2136786 1813160 3227100 3427539 3571335 1976501 LysoPC(22:4/0:0) 2893108 3563416 7992936 6821697 4941819 3948657 3617890 16263281 23380263 7222749 2134248 5712415 13159950 7419339 4614489 4495688 8035458 6625312 5389958 3854845 6949155 6693887 4488282 4452912 6913444 4347444 3405166 11771784 6568191 6481493 7296280 2594018 7286289 4591643 5817433 5732560 4517506 7352660 6593362 10254092 5838456 14131251 4821116 8093661 4427863 6255272 11851188 5339025 4222005 7423749 3829593 3911360 3134860 3044737 7132556 9620392 2190469 2654801 7952544 6331794 4302372 3471805 6991434 6320550 12153616 3526541 9970186 10982271 13053225 9468884 14791924 9649352 3432113 3213834 10545395 7186020 6337844 9306435 8883554 9125831 8959676 6926799 7810913 15820022 18237516 12423450 10886727 15905462 10390318 11774700 9310973 13225122 10524916 10022554 6986154 LysoPE(0:0/20:4) 5285344 13026233 14756863 14109170 19195115 8873178 7505486 34961055 30328718 15588420 5166360 16875130 21559972 15915750 9227371 10037834 15651782 25766313 7480491 5695743 13928927 21704454 10282048 11503438 12784178 15566619 6743490 34249602 22188855 8680254 18363086 8413170 18078280 20411098 10967617 12733063 16664636 25070869 17140370 14398324 11880165 24323394 9203956 25785468 9107370 19116199 31970444 31775016 14554122 31164143 20816797 13113090 10352340 11078864 11507285 19556557 8197209 10135975 34767615 35740612 16832863 14923935 17248776 16073121 30124637 16278585 31017139 26961216 50904971 22867987 38444561 36301124 15747956 16134368 33038252 26858940 22489198 23599163 39146121 28721876 47175322 46452380 37389131 33852066 33193650 42954508 67546722 36539096 39022614 63279612 25212195 31194255 27722075 24784212 17656859 LysoPC(20:1/0:0) 6850248 10149334 3300548 6173139 6586036 9885072 5912024 24523623 19273380 9448393 2374980 7096910 9433218 9164607 4626774 3499048 5089312 10010348 7690504 5968340 7864576 6108524 5728243 4646010 5133685 5803775 3255908 11924200 9699214 5545547 8857794 3265350 7074736 9086329 10443835 5839195 5483647 10650160 11838840 7010253 4347931 9882428 5151214 12267310 9006848 9037075 8306195 11329064 4106400 7930857 5023399 5141789 6133100 5852000 5795103 5334588 5664003 2566644 10003435 8750470 3999124 6616151 7956730 8451161 8403775 7372737 10866534 10540545 11440964 4690897 13601089 10107533 5299251 4173363 12000137 11389127 6519446 9540961 5039877 11873065 8804821 13322387 12110698 10270704 12731314 11275299 16597144 16196205 12858979 10604291 12608580 16329647 11586027 12732644 7728208 Hydroxyisovaleroyl carnitine(AcCa(5:0-OH) 32594305 12536979 10841677 12635886 17453923 6497225 11415082 7890689 30998736 5074314 27203626 12321815 7621177 12813631 9181999 8606602 11413756 7980495 18057715 21533813 6688074 10999178 10010011 9424073 9751902 22891231 12610762 9817342 5153478 55415131 8737462 32766397 7514054 13165441 10330938 10346403 12093398 8741374 14025802 13692130 10675539 10798820 7889495 9692302 15981177 13829218 6956638 19534507 25238237 11264926 7087565 14842219 4707029 10984162 8595023 11832791 11625200 6780591 11817567 7804930 5921874 6256900 10203599 14870715 11075814 13012165 9849986 8307390 13242403 15877516 15811759 13391945 5644934 8116494 15519936 5158980 6822761 8803188 13122247 19965446 23266156 15986336 17488544 15897129 13496449 15883019 9480590 3411244 6252685 5773932 10702454 8794784 7559337 7184286 4943737 LysoPE(16:0/0:0) 44202596 58340122 48696956 37194656 60150523 57661243 55842054 136425567 103834355 107556195 35915032 67375748 107192109 134411804 44680503 40490711 120074789 101902298 49264853 30580811 78954561 75147815 41328491 57310880 55897816 111578686 35255910 113325231 118549207 66506196 77720084 63720870 77402920 102269758 109062986 78205167 55590963 98286333 92991486 76439446 52745727 106805271 57647259 138654725 68646520 70271803 106021551 118372698 40426802 99930208 43267476 56057960 51615299 70422781 68284811 103096570 33995355 27764910 85167459 90460223 59381849 73914911 87678174 111343884 88663135 76091573 97547431 141100667 123251765 77914452 140454113 126370136 34296005 50829299 94168218 127377493 112382428 128571377 86339464 147228827 96577346 120820466 119128983 111558403 147029896 99673116 90793684 90402801 98598232 77344823 68006885 103232266 85527220 82567446 59797667 LysoPE(0:0/22:5n3) 419770 858418 1297751 876195 765068 549785 483344 2349030 2382388 751712 466301 765297 1667455 1181246 547016 731804 1319265 1073973 495068 425924 1056705 1388305 1479027 888370 732467 701509 620822 1892636 1187434 624975 1018737 913255 830222 1377935 1031547 684652 947875 816075 1230131 872455 806670 1434726 813437 1265027 402630 1212151 1608384 1395195 1279881 1554297 959023 1034416 320013 966752 646470 1866012 550153 966175 1220068 1444698 648626 790067 1228683 1075230 1740490 788738 1627961 1037229 2667804 1400224 1810506 2048771 737059 831509 1064069 1941820 1114780 905302 1455254 1486389 1711004 1366072 1393661 1532629 2046431 1887412 1789868 2383282 2316095 2420708 1613020 1986673 1602111 1450849 1115223 LysoPE(0:0/20:3) 169642 756315 1067138 309083 822966 357203 301601 1382664 1199935 873230 204382 904953 1425599 902406 302629 337722 538231 1137653 387527 336889 497032 871151 331652 596621 302807 442984 328238 1494261 1003653 326862 790924 398990 1023132 766542 517661 802781 649979 935258 1135065 1389826 764085 664140 403667 1608208 530153 1093476 1451609 1528002 476189 2094006 717776 481747 351503 672619 418058 1043572 450952 329022 1316721 1277735 646612 687857 843250 903296 1820311 663015 1516067 1896461 2139396 1389777 1986914 2301629 758106 804424 1786892 945204 982312 841268 2053716 1470067 1718541 1711004 1984920 2019905 2590825 1894714 1755121 1705399 1837389 1968401 1192677 1439772 1374362 1157886 776864 Ile-Ile 256917 309497 264268 1463265 141603 208359 215082 194493 358321 247728 41667 136188 414319 163478 335243 209591 382431 488097 327669 296584 264088 492797 70655 306972 384086 759900 89715 527269 166634 75324 351659 47900 425573 462822 212155 451643 499945 738267 545140 698779 1310781 278090 790306 835341 524315 677104 573116 649571 328347 780926 527498 1261116 266117 198870 384046 359690 28000 46048 660488 329641 380471 382316 750330 627067 354856 636463 498886 723723 333082 241020 444788 471283 229159 235756 633812 427921 381786 352093 386489 851119 1024733 740029 705747 1208164 1100316 1445513 297977 259621 88302 693695 633119 265128 461688 415134 394470 Dopamine quinone 1260205 257004 371163 271749 8287414 1759494 222126172 546599 649013 945990 903834 232989 177060 252663 147136 923660 1067039 775342 1389069 2263195 391793 58158 204595 308966 429067 1160041 163117 488420 230569 5005151 657191 5598460 126284 210132 724457 242027 558043 900260 181393 1450940 1445989 95570 548175 459041 1228732 644266 1481145 85934 610680 1568985 228331 126609 309979 1546157 727408 1606970 911879 808831 2461438 217105 173224 383393 102792 714431 66171 807958 644523 296253 347230 1282535 48072 291939 65406 206905 161617 94470 603947 366984 626817 649301 1570453 712328 169746 187418 365304 283894 1302888 337008 249780 89273 491793 1093026 1085367 1832171 1494549 Prolinamide 2409630 1741637 1485435 1820551 867963 1289617 751478 1943342 3122984 2075058 1841412 1638271 1490613 1095068 354047 1618560 637154 2363612 3582229 1372977 1074874 1149620 1292137 1025732 1281566 2273314 870314 1896652 2316919 2099818 1158310 1298236 1211337 3642800 1146837 1147359 2985273 326009 1562897 1932555 1598652 1125312 333399 1822935 3287583 2740749 1788690 3457399 1528784 1784930 1304687 1319558 1296979 1170924 1312368 909775 1062391 1189633 2238840 1238372 761237 2138748 1723976 2104709 1372273 2428935 1859055 1561246 1838246 2433243 831033 1868323 1374045 1448802 2151638 1358659 757617 1543115 1236144 1556562 1796756 1949402 2267789 1467361 1356001 2631777 1467807 1746003 2434250 1096328 2213223 1572720 2052698 2294258 2787471 Oleoylcarnitine(AcCa(18:1) 117126823 92421255 67865870 146895415 104436833 96050236 80766760 218819994 230978103 151649735 44930928 195570750 85520904 152529903 91855574 114383386 126083552 109357424 144134879 141463239 152064704 107064361 128471587 131915016 131550096 71086557 111132139 161304653 132385097 140496096 68948917 133903844 86372224 136415881 72612772 87346004 84236964 100253558 91380089 48062437 70835820 271949133 85565833 116205374 66310004 81005916 76058722 98992521 106425937 75584869 47513985 103655200 33402912 121418897 121149053 100281359 86369270 111316618 57196017 100133928 43303730 37249471 43687830 62199072 69790530 63722279 93260114 39171411 102930582 95409483 81521097 65219047 31010523 48661168 107870909 61791230 40985458 66358433 86166273 82906420 48244222 72437770 76804958 81646088 77061739 98529820 64473467 65760802 72971156 63115536 117088870 104077973 81818064 83986471 58063109 Pantothenol 8814650 9412698 5643181 30101219 15999148 15656717 2450307 3230653 2051729 2302602 7038266 1736318 4641629 8368712 9036156 18502635 53903461 9620193 8772256 5640648 3588740 36196199 12952955 4151929 13846921 82995107 34624666 3876330 3322261 7241161 3312461 16335328 3005681 2638477 13571928 17683491 3321933 2788894 3072611 5412006 5505966 3545539 2740835 2476066 1946440 1921016 2366805 74785463 8981526 3392948 4096626 9017404 3106180 13867286 8015418 15699927 2098536 3650792 7897459 3067588 2264942 2724733 4262483 9272798 2906302 17564255 5912278 4260621 4537274 1991166 2201089 3036719 3060559 3576330 13790414 3958465 9484810 3858745 3784431 5601652 8730787 4598078 4892227 4502852 17470757 37131484 5230827 3213078 3894857 3309856 69296897 13930575 12671857 12683299 8229969 LysoPC(17:0/0:0) 21117861 64242388 57686421 37445886 43892422 50721488 29868904 126915626 105159018 78144565 13903132 49367903 136089396 58790882 35984694 31620275 62898274 144769527 47566140 21740669 68192342 110009467 31789872 45761733 56492530 42355728 19283329 153467446 64313637 36701850 88083312 33817989 101564294 146143467 68247171 69562049 29464577 62011774 98754068 32061014 35354358 65559383 59859272 153994513 46574417 79624211 105714083 137136282 28358980 107475853 73610386 50903362 41620463 49779886 30285715 71683440 31108961 32079456 79174785 96124640 66679024 72313497 48407576 91178309 131323379 67625562 160537684 139233773 204323216 75278239 154425173 88806619 74843196 64660718 128158376 178497252 197254546 106985797 118431852 98467472 227292975 143125906 115591367 141998261 127586016 167216119 77427918 74381652 114865832 95426620 155940694 110276034 85202555 94798293 64310283 Icosadienoylcarnitine(AcCa(20:2) 2238394 2725543 1798255 2023998 2505940 1997937 1290647 6828501 8968304 4340558 598112 2678592 2088009 2210843 1829729 2382826 2698516 2901675 4026259 3390149 4924788 1631182 2313646 2535852 1650782 1492824 1972432 5019634 3495029 2781917 2373384 2047044 1850955 3122206 1486430 1646491 892159 3958024 3618232 1104236 1470943 10465542 3434495 3889412 2346450 2210981 1895996 2861025 2168044 2328616 1224126 1684813 758391 3507863 3911429 1901438 1214539 2222430 1313808 1683741 656891 625149 12219 881287 1756403 1355105 2304206 2288028 1421131 3693370 1926949 1960993 1242618 1333729 4961110 877946 687504 2703695 1990236 2497130 827667 2068276 3011089 2104409 1747179 1934607 1997674 2132691 1852225 2142473 3757973 2447138 2518284 2214017 1581610 Glutarylcarnitine(AcCa(5:0-DC) 1854272 833505 1420785 751912 1687017 467234 433660 1411057 1319047 360551 481680 2448003 759588 4231684 248412 460217 297444 2271251 338194 1821452 787821 905161 322431 633398 327581 826623 1741108 1201799 971181 2534621 645701 700489 3373748 1304574 722877 1102031 2759804 488181 1043083 993199 904919 974213 477477 1266853 481671 1487810 264523 410951 805611 475082 429605 401520 364477 590952 249690 338370 178914 379963 464015 165171 466937 171209 679033 1917450 532922 955242 1086137 1862614 1162121 1153487 1435194 451399 413207 707089 945278 723850 340867 470446 324959 1373994 2032517 1730099 1068193 1794279 400233 1879559 1048010 189429 1088249 367032 649668 1018822 984997 852586 633880 Decenoylcarnitine(AcCa(10:1) 2 31689915 26948370 26441189 48545543 22691657 33066764 33153246 9684812 5628984 168666 36866293 31486038 23466303 21237361 32541536 19393971 28977915 45786123 31529666 52702554 20410381 19039568 11065126 27506568 16736373 8810474 79651189 10721992 48375367 86047951 19312848 3855423 23555389 46257344 68883511 14766187 41139260 23131619 29816879 15106339 44045310 17603296 22555758 16497812 12101078 34904306 35487101 41688544 8587907 61995644 28306090 14656990 8527990 27947908 16389046 17912074 43397248 55786651 26271007 33954115 39872807 41551721 24884695 21571879 55963056 17122430 27566497 7243194 49420557 74498969 32048595 31243859 68368697 23147564 60573756 16161968 24763742 58380626 61699007 15657648 102561561 31575138 61179269 11880996 8567879 13292358 15298887 24826758 28848321 16408220 33712421 26228828 21427055 22284758 16875080 LysoPC(20:0/0:0) 284777 258811 366346 452315 392931 222608 231345 168466 467333 513655 323564 630962 500507 271306 628456 497586 606303 454969 631647 473494 618355 623937 429406 547997 660358 274727 431678 648509 308925 299121 496876 467630 600031 459523 246092 407989 501171 594596 576773 401666 418238 492523 397092 476708 522243 579094 545595 393557 527643 522404 289089 528095 246333 411484 406125 610979 496201 399089 747751 837053 359329 511780 646436 423646 389305 607724 729593 1085337 561008 689383 504961 535719 265361 307838 739010 561079 820432 447605 843026 606299 831904 732297 642632 671084 851665 559267 798983 492794 456876 593509 483325 531287 654547 410584 400204 Methionine sulfone 1242651 20939 30424 232770 28009966 613977 61121 465481 106720 27960 983212 10462386 35234 25658 3586365 883729 10831621 702487 41309 988669 878261 168388 39712 82014 156012 151402 3303371 62338 13466701 2147917 44563 254957870 465480 51812 980315 1713441 114822 36975 589841 82207 49703 747868 30934 39007 31154 102017 27565 64877 105936 44403 30184 349490 41095 51581 13410 75819 134524 2068059 17730 61273 33003 116945 118182 33971 54782 84940 79902 38775 19624 44629 180696 82409 13410 16982 37485 97598 47714 39202 73418 145078 39982 109576 70976 43723 34902 32129 54328 32028 33838 13410 23709 609182 869406 769934 539724 gamma-Glu-Thr 2273172 4915783 3016057 3064713 3658700 1423743 2076913 1288211 3725239 2128463 1719547 4655754 1548450 3060586 2242741 1909780 996275 1802567 5289943 1806838 1280157 1062007 1091926 1715470 2322833 5726100 2093230 2504505 2404703 8835440 1276998 3381550 1545371 2569977 2101912 2267457 1851475 1068055 2043995 2888268 1462223 1225731 1114953 4313520 3240607 1740786 2353267 2196446 2357622 3367788 1461390 1956171 2161058 2251340 2915756 1634099 2073653 3177443 2400229 1659322 1624190 2841732 1788764 3113254 1619162 2419250 1886405 2180374 2165519 1734249 1705052 4007208 1058604 2630776 2665681 1617780 873113 1711380 2836999 2297885 1884446 2440088 2540119 1760256 1849338 3212164 857692 1181370 1549522 1643689 1446320 1294222 1895772 2362884 2038404 Cytidine 1658448 488191 2154304 1058047 1124565 441212 504956 179293 1018414 807150 929392 1030002 338894 1258290 735342 430508 374568 1599109 240713 1363591 333189 183570 588861 317134 155772 1199621 1190218 397617 960475 2730591 167492 1191169 198656 384217 539880 204421 1578898 69412 156387 1327152 775061 664093 290297 779520 797842 389287 404184 754584 543300 307312 259549 488284 212246 471486 457565 381260 1420033 793963 210609 279849 92353 164997 411420 892591 269856 360952 507320 2102480 1459963 460951 269435 808074 141485 323858 452786 506208 576302 326094 582883 901588 245098 626761 642537 560623 347794 417391 298907 210376 342264 107967 456914 517461 583486 511677 331973 Stearoylethanolamide 1247690 1152000 1238292 1358369 1027600 1368513 1281689 2042794 1511167 1420306 1262863 1256841 1504508 1026900 1071946 1311396 1370697 1273127 1595510 1175895 1648703 1480986 1595812 1189483 1067474 1782200 1055422 1415888 1733480 1230506 1436270 1496194 1356298 1863957 1142258 1125837 1015286 1155279 1927628 1483081 1162014 1147525 1257134 1524618 978574 1513930 1282906 1497154 1741565 1306980 1205569 1494908 916341 1487093 993167 1365589 1074545 1427106 1099397 1520754 1148582 1087264 1490307 1402428 1698842 1141748 1587019 1025415 1649163 1795700 1745505 1440168 1055274 1154974 1439517 1383623 1123122 1515232 1481735 1623311 1595367 1769330 1495480 1198714 2038081 1647329 1528952 1830324 2127308 1575447 1937423 2205601 1469107 1688659 1723062 1-Pyrroline-5-carboxylic acid 8106733 5559947 8387555 4622828 12981151 3494174 4540205 7804453 8727042 5023777 9857100 4458780 3925180 4466635 7197395 5411946 5734662 5832426 8274906 7091897 3984906 7548251 6241740 5811579 5469028 8769371 4936245 5171764 6242356 5573243 3310705 5923029 3959973 5937361 5007285 3780780 4723964 6362922 3820435 4614297 5550119 8520246 4082697 7804867 11460404 6358320 5508550 7071557 4734142 6256239 4215850 5849692 2603413 5345238 6432361 4006701 7625697 5556108 6853259 4141484 3301410 6828250 8123430 8881020 3359497 8238174 9692872 5839514 9203208 10038560 4502100 13045537 2908112 3462147 9739385 7917339 7417823 9988497 4386259 7872171 4881724 9136096 5309951 8737804 6226247 7129552 6333426 8146236 6835434 5547862 5344439 6317018 7779562 5228808 4975944 2-Methylguanosine 3378743 1645661 1842452 4037909 2957316 2967453 2930271 1404359 1802771 1583871 3733095 3504450 1235336 2210910 2307105 1582300 3404394 1767884 1688839 3062254 1415092 957177 2275300 1722008 1970415 2575582 3534682 1707381 2547073 2586448 1125619 3438937 1328046 1410272 3572076 1618384 3032044 1737209 931456 2626160 2384267 1899922 1906245 2664844 1547684 1668076 1308606 2378734 2893938 1521371 916683 1018959 548645 1749849 1433835 2495326 1580103 1650166 1405374 991597 878489 867876 1669131 1323054 1269651 1303656 1607735 1017783 1837936 1275270 2031047 1586486 718204 1243120 2762000 730800 947694 1357784 1641195 2258296 1473306 1395693 1268455 1409199 1637554 1311030 899441 1462123 1712313 957624 1668443 1329678 1458993 1760267 1025357 Adipoylcarnitine(AcCa(6:0-DC) 18563246 14113465 4650553 12419131 6877159 4271677 5166174 5952582 12561200 7973354 4956391 28585165 3951578 11690174 1648504 11536529 2799057 14503701 3410275 21233058 1412695 2355065 1258303 2788267 2799811 12150860 9779077 9345715 21547660 649153742 2633430 20579981 3195622 10909509 4427263 4390002 9704888 3040830 4761829 3390537 3274831 3168106 2676538 5548287 2075720 7165431 1674834 4030397 57157583 3124402 3729329 5463952 2300131 5845422 1296260 6975293 2817139 3272675 8161969 1928134 1346810 1359438 3952817 7776331 1762614 2561195 5076555 3808905 10335997 4203750 4645168 2841617 3257479 2349159 6429566 3716013 1666481 4448552 1572683 2744879 6869221 6703454 3843996 7147650 2613489 8364274 3152572 2364064 2553021 2006183 2369934 6798321 5898303 5905636 4949502 Tyr-Glu 1341813 50261 478185 385832 16870 321550 663164 358089 496852 68839 97338 43364 217942 15462 366959 70352 217391 444861 101686 580277 703459 307782 141291 372200 228568 265976 434267 204124 238853 416300 278064 54023 246342 985857 448996 89151 1727516 164480 512962 1044069 189336 318227 282795 414894 418116 533653 201804 504118 99967 321372 550038 1005008 273925 190400 334557 719988 147792 98999 1261832 580627 486862 1367255 3995623 1443916 2044029 660602 645825 830463 753454 760993 1004906 515425 526033 595372 849072 932525 595160 1452640 861616 466590 373251 630779 520697 484215 377376 373097 155246 143501 1303720 809877 1452081 416792 322316 543364 486691 Sphingosine 3343585 4332227 2685338 4797743 7839900 7776211 3550294 6936041 3187560 6070872 4328598 4782945 3252919 6918471 2342623 4586489 5825128 3885312 5712770 4841956 3307990 2241584 4977484 2803532 3828708 2524567 7584171 4245207 3001670 3441736 2404989 5052985 2329067 3426867 10818142 2793110 2705841 3067134 2679903 2090147 2154294 1825584 3363079 3870799 2518435 4119679 1886796 4270420 90134149 2176858 2276193 3388138 1316664 4828953 2706178 3003067 5971453 3148492 2070053 2215517 1776160 2561356 2737288 2426762 2682951 3795458 2542257 3142083 4872883 5134929 2293963 2871831 1902128 4028497 5119916 2184846 2330033 2737069 3307546 4343292 3372159 3160385 4073423 3677120 4162166 3284407 3793933 2997117 5673612 5001024 7399478 5737587 5419839 5349057 3942938 Serotonin 45696401 71074646 22039423 59793510 28807543 9391952 34018787 52540577 29548270 82346026 7504498 63728282 134119531 47977765 50386635 37591661 61461342 124616563 35814530 33601677 25583762 97754353 97791869 75976116 85778896 59262038 127523992 159344591 74345942 38726525 52937539 32254577 85732672 54356079 29209333 102966828 67710635 72309952 53820860 2469927 47768561 58976097 44476409 57756911 40428566 57255402 65559192 38632312 65085060 151900368 55391278 36550061 33143756 77921353 18492492 48956643 57912816 4527155 71854566 86580042 69182041 37070987 127174632 139743558 204521210 60287576 88470285 76412327 103436356 108760853 54222065 75709234 46812025 39010632 95914329 31686174 68345448 46635527 59355132 74645983 114681145 5289151 137548876 117535013 105999752 171384128 54718299 122680093 56742785 104572856 33682718 67610050 74073556 65621921 47514721 Trigonelline 3571270 821245 373400 237180 945602 298729 499974 2442231 2049019 1698501 899328 8433077 1551381 56915 686026 93261 218507 90433749 2968189 940119 724215 673973 37406 38814 271423 62120 8017050 573895 2467320 15477037 124375 1478080 947967 1766821 32354 2376770 720331 1199428 107981 2286115 420681 337065 1165923 554670 133916 13754066 583802 1682410 363839 164712 718085 2803119 1456714 1276933 304035 134284 3275107 2183693 2355822 23590387 5040593 5012825 18835105 7671892 3602423 37494362 6646702 2280614 354018 9135200 6358656 12987634 10091966 2036061 302266 15016024 109176172 220357 1247051 7656975 9101180 5251209 5861112 11704428 5566496 325450 2995734 1492235 3386079 97088 777068 3563145 3987578 2988756 3466007 Linoleamide 75236183 81145894 80428612 83882303 79412170 81877238 77838460 96306935 65863537 78347068 85772866 82873005 83704095 80382423 81884265 83683198 76147647 81561203 73477971 85286564 78090611 78963455 81146766 78171378 85265496 90897031 76576169 87757935 89441627 61430896 77377095 87623194 78013090 79345994 82105967 84297324 86476775 83791690 77113123 58794526 85509412 79238542 86201818 93183638 56486975 81262051 76420545 85954924 98010793 79769653 83277860 59149370 82314901 80357157 84416657 80997067 47063302 77575704 67933955 120498826 81408271 64097108 62698765 55297550 82135988 108613300 77970818 139216217 118620835 75608701 122368614 85690724 87144030 83883627 83739166 82600264 123563401 77071853 108076662 77473127 200448619 78185836 82139726 81826826 84386343 113322144 96737492 92590141 79121713 86888409 88141906 107234215 99078177 95350340 82788024 Gly-Glu 3297142 2956054 1403363 1935458 2780555 1639500 760233 1127943 1414081 1463080 934880 3256011 796572 2068093 615274 2078740 67776 2212891 2897584 506290 632465 430374 1231273 876772 1933852 988848 1007159 1947781 2435532 3884048 1895079 1972653 762886 1425501 2579891 1407453 1000996 508334 1005848 768258 49354 519155 358903 1018037 2000323 1879476 979386 1577280 1940574 1645815 1129196 816142 1179572 2232492 1620996 746630 2942046 1610917 1270009 1207949 1117559 1809613 2906890 1647966 1382936 2471428 1014736 1760862 1517206 1670299 1588473 2275475 2150878 2538270 1847827 1181449 1351261 648766 1604743 1710677 1450621 2406203 1295820 981203 687656 8472055 819232 663775 1478272 844557 1434908 1172690 1472712 1650570 1151387 Tridecanoylcarnitine(AcCa(13:0) 212723475 108884607 7352581 242891449 63105355 46763070 57049914 18582892 98004080 39146943 45230505 265079735 18602555 66418783 31916240 28495207 62707309 82796752 43724920 47647277 13957019 51062660 5363922 52389889 13056293 40331650 96114889 23042236 72776479 31900085 8194675 20822746 20983528 100060408 43504546 35526137 90118660 15809421 33572170 17454909 116439092 7546587 40026038 43596039 30892040 100173182 15310059 138807139 22365157 124072727 24240480 43977591 54802937 68484727 12182448 79737257 72074114 73798312 34053428 39463876 117485718 30990008 14787201 57704431 31122321 87391411 17906158 16186659 35474452 40886272 10126614 22015426 12867953 40138558 33797567 51509719 60669321 17429490 29653973 64001576 44368363 83309796 93678628 15952625 16449026 105064587 60137918 4538540 13938355 16139524 51869198 50377664 52593082 52524219 35225045 LysoPC(20:2/0:0) 7768250 25390145 14955410 6751938 14083303 23105112 9705263 36515205 38762353 21777579 8709779 12968622 25998324 15576250 10894063 9714514 14259690 20841967 11595692 7905089 19001141 15881684 9127232 11680856 12512117 8311395 6187494 21562185 19609350 10061153 24833877 5628526 18269767 20306414 24322640 14469302 8985498 27654251 33394964 19192277 10232264 18839280 13293869 30161392 11619808 24581374 19062940 23547092 8088276 30460179 13698282 11331698 7754680 10815172 10874893 10194900 9152940 5265319 18186726 20934337 11679113 17051215 11956228 19843298 35951642 12352004 30748946 34521832 26747956 21078340 29996481 24562468 13326490 10847480 33988243 21057093 17455179 33156369 19612537 20116952 20747686 25740824 29904327 23672350 28044181 26638822 35159495 31064702 31609964 25011527 21258615 26856621 23545702 24551092 19131026 Octadecanamide 123753525 123793666 137952001 139628088 124077196 119577544 121613745 141112423 121369789 138359755 134552378 121442167 124090192 120933861 111482404 142094877 129574618 136951064 131801993 130929616 124088715 138815567 123651881 119017431 138848714 139383602 111250347 123689682 135668110 102517658 130035330 138816475 133022207 128820789 127649434 127953574 120495171 131998354 132672035 111777008 127880701 116484133 136340872 128161070 94187705 127548122 125909762 143635951 139155907 140204636 115183399 96797114 119505859 123259910 127736267 130049916 90145674 134740638 91537811 145520555 126945785 97699376 96750286 91542785 123133768 142689145 143969862 129842853 149521478 130523848 158212913 130015966 130663359 118213191 132901928 132824563 142147558 131085105 130374395 122780979 182645158 131553792 112241180 123287789 153665763 157905718 145249416 151742897 144338260 129627450 129530901 158395603 130459799 138613545 145925329 1-Methyladenosine 18821177 12258331 18263049 15928771 15736499 16042148 12795059 10776188 15208199 11647739 15662838 22398051 11123150 15572723 12787103 13951855 20050175 16839369 16151141 22018235 12236698 10141948 13098430 12594867 10599418 13263299 20332087 11260904 17922267 26632352 10275237 14881276 12701895 12186296 17792747 12426248 15091544 9674152 14367264 17605616 14242548 14109322 12141084 16653259 10937469 11657400 13275215 13260828 16240065 15832353 9423673 10928547 10379547 12808321 10642759 12644315 17698622 15442873 11120968 9991460 9673721 12948890 14385679 13930145 10820599 9300605 14891751 12581317 15907481 15024412 14027204 11077003 9515236 14434993 12573419 8712720 10546563 11355779 14145244 18792280 11434322 13948808 12704216 11717467 14513731 12603101 8281577 9537357 9831823 7524226 9575739 11873492 10177896 11000379 8398686 Methylimidazoleacetic acid 27010443 12555801 18505666 14377440 40621469 9801155 14013046 13012316 26718810 9631378 34325344 20304439 9840147 13012874 15759968 7521231 15300387 24622675 17278517 21817448 11825094 8047911 7881753 11948601 10151534 11673199 12045345 9990053 32326726 88430195 10936780 11467509 7215055 8634336 13207688 8715673 9760117 8875343 8793024 17027106 11207773 13133954 6690545 12273675 22958689 9218748 13310714 17329431 15319074 10609034 7474634 12592132 9799600 9053491 10997615 8783825 13128981 9946792 18390737 8061856 7851680 13165696 16405217 23016336 8835078 44820552 12713397 8261829 12423061 9007436 11179924 18834305 9546253 9740905 11182685 7404322 10404523 8913081 12163954 29574072 13710358 10047193 10966757 11609490 10024267 11530778 14677895 9277746 13782072 7555325 11847625 11321421 12029886 12988058 16173814 N2-Methylguanine 5070828 44555118 5203476 2885656 2164765 4324587 2048074 2650947 6523851 3497270 1882010 4828954 3770476 3215668 2340426 1037612 2846338 4874459 3828109 2057799 2898286 2513510 374423 1634904 2502096 576761 1951147 2974150 278600 5206824 2614315 933208 3040202 3757224 2977695 2831058 4003288 1295695 3682386 7110994 1880333 3795176 2178237 3856827 6321933 1067721 3820939 4140808 249067 2928365 2255067 1942164 1554948 43077 1342341 2785739 3573168 22363 3285922 2730173 2050220 3114673 2021826 5666114 2172204 2449213 3123749 3702192 7657333 2766403 3693371 3812084 1908502 2007828 3743959 2163648 2788672 2081715 2505192 3577765 1047892 893421 4150993 2650955 2235131 4241008 3546749 3550383 1998634 2009957 3069336 2572157 2520825 2747442 3392185 Arachidylcarnitine(AcCa(20:0) 507794 441163 464950 299486 580606 472476 420977 4195993 2848859 1066339 35073 1075665 1113101 787068 502957 123319 1567931 1634525 355271 200336 1103813 617841 385072 535208 318447 511999 361867 1416778 1430592 1438295 759976 320718 1103119 1749189 829906 498317 150435 852832 1696275 327854 324491 2222209 289195 1689591 397533 1219575 1194609 1030510 106106 1454477 566807 979543 332215 552352 274950 864704 428359 455574 735470 1512490 480089 571469 798909 1063746 2281539 1057306 1741907 492518 2294292 774793 1099990 1562986 853147 436363 2121692 1851596 1768679 2114076 1514105 1572394 1117275 2141612 2087432 1515287 1824322 1288354 2492118 2719431 1670415 1569304 1480049 1868047 1541071 1728777 1219607 His-Trp 13229094 1803807 3583324 135108181 18617856 22204959 7231326 7074131 13899396 12363784 13648421 36003486 7619303 10856789 13152637 20207595 9601988 12851381 38804340 17404093 11393547 8996693 8142456 7049155 17279775 7851811 6509699 35746193 9752929 11501267 7794818 11016928 13551895 8517171 21424362 33465552 11177488 33835018 18393951 8962968 5132763 5021721 12406647 4580152 11982785 7964417 6157940 5505645 9568135 2518210 12173272 28948303 1292882 19630476 4621544 31755477 19997839 948824 7548197 8270409 7219697 8898141 10604216 3430446 6269231 5452740 3694211 8913044 17410754 6115928 9631462 13687389 6090838 4302224 10973536 6365229 6165737 2698481 6884685 9629048 9526021 3863965 7687464 21862810 5547616 3787557 3058342 5496626 3406879 8446746 5701722 9462346 13222003 10002066 8996701 N2,N2-Dimethylguanosine 9716026 3218414 7447328 17243384 17809775 4306236 3591659 3517912 7847503 3251292 6098931 16502418 3076228 6898517 8407522 5341506 9405588 13546149 6157662 18418597 4329328 2536433 4340776 4674843 2779590 2842372 12127463 8901263 22403251 22566302 2512471 13765732 2477296 4315439 7805209 2443195 6825353 2990550 3731686 4726485 5435909 12994295 2641280 5681425 3035925 3516883 2842859 6084041 4224995 4465579 2249129 2349819 1245564 4505830 2165865 5067925 2690328 5917676 4413984 1985490 1567041 1564197 5172794 9093687 2848385 2969126 2301765 3504878 7791985 5608865 5188462 7719642 1607452 2043276 6800301 2346356 2538643 4338221 3127169 9223176 3675299 3256068 3982871 7824587 2800995 5287331 2079756 2337100 6855773 1825603 2561194 4523411 4252648 4181030 2910539 4-Guanidinobutanoic acid 2115301 1967940 4495345 3617507 1959141 4900007 1084987 1818341 1590416 994646 3889308 5627440 1431870 5436546 1413909 946379 811339 2837636 3406839 6883753 1242748 1206477 853118 1147342 590083 1624253 2396554 936392 1491708 10610732 895505 2524468 958581 943370 2131168 1167088 1620667 629495 1751686 7919116 857060 1753196 474321 1762957 1474269 2226498 3845987 2748157 1798498 5307538 792623 2394978 1245843 1806744 1035501 843215 1270847 1327291 3051884 5439543 1981365 3158876 2996967 6920123 2310623 3863803 2541994 1548774 5513700 2187288 3491842 8058582 1400826 2358048 2403672 1516347 1478119 638849 2737206 5464368 3866922 4591942 6682027 2302934 2008095 2779258 4274943 2715358 1555756 582341 781818 1807947 1838642 2592103 2040406 N,N,N-Trimethyl-alanyl-proline betaine 421028485 205730132 214830968 972724817 204440765 68245052 138288867 89420413 257168024 106471922 144761181 173227331 92789333 197107692 224352930 118939585 144388028 138440298 113459522 689263680 155508075 133044156 190975617 612430695 131474838 555805352 509134343 93313487 174178858 2187834349 64571704 851879628 99074482 106730386 152693997 150466972 162276130 198296698 82011347 225941206 191392291 292752804 109332109 142392171 77664033 99267660 123429945 119704903 314514972 152230632 74659077 1284059730 60632584 100346618 98805020 342922203 70236037 219979248 87869879 68433459 41738730 74111914 72524041 170468906 71646249 139248782 139049010 80739969 135639689 164678912 79160488 191110895 42516562 79407184 205010281 76614586 61347631 77445669 121330908 237607733 108464676 115199742 198590063 117305287 108458196 165194565 70786436 47040046 58311727 15629280 68767701 132679060 167226009 135277700 107205932 N-Acetylornithine 1901990 351248 1509596 987299 1473426 714444 186718 3111551 3285974 884028 379557 950537 586827 101414 3608821 3680291 90970 3332582 1346897 4557704 3344145 807725 627243 815918 167588 114692 1890839 2085157 1372768 5405499 1074337 544613 2306130 1365348 86883 715816 3748040 1224072 2498464 412958 1171275 2104015 1992273 1990277 1466772 915388 1554522 2386438 1435752 1813045 1438670 3032711 2542693 1170805 787897 677175 924621 611142 3302375 2291199 1206852 2370294 1804981 2665175 1534378 2345713 2299184 3928320 4236884 2653827 1908876 2321194 3542234 1310586 1769084 1971811 4227359 1069310 1700151 4053916 3611537 2019556 3645207 8397581 2214383 1523665 1947540 1251559 1884772 563716 1695718 1850347 2219627 1513099 1926593 Palmitic amide 75396652 70761481 70995405 73730883 66578687 67556353 67036728 96492752 61770077 70277182 74069148 73974046 67548118 63937660 64058912 72434458 66604519 71282177 69926819 74398486 64807017 65845061 69817499 66783478 72078896 84114743 67873410 66566589 76705038 63986720 68561145 72847463 71980333 72216337 75163696 73489276 67987462 75150583 67354309 60333348 72569846 64123040 87790452 83669221 57833759 77222624 66967202 98898104 92946382 67022780 66182790 65191275 63351756 71848960 69372268 70357544 44768167 69322245 67518979 154999187 68645895 74181913 76673243 53147154 75849985 113323768 70640519 163095065 151454608 69681427 135501200 68598857 69291945 73904477 71154012 76893075 130907926 67598636 120541165 68224901 300626040 67918851 71304489 69423460 89114448 104125352 108353653 81159329 72965253 75745087 73082779 115580137 98987676 96065501 91446410 S-Methylmethionine 5764736 2300374 4806045 2809245 5793774 5993619 6210013 9538445 4523225 3495990 4164393 7332814 2602250 3718925 13751361 6390532 2774557 53099055 10260424 23883785 9469880 2492040 8672760 3277512 7036756 2191069 9997846 1294930 4988095 48224395 12274552 2477356 1390966 1911700 3621528 5359337 11717009 3914144 8203163 1218066 6861216 26838948 9578319 1622346 6402522 1303905 5721325 4118145 2324261 4046414 3725271 3743144 1356843 5279516 5589806 7444581 2564438 2685582 1000891 7860255 4675820 2302480 3830941 2133323 2241060 1785484 1530276 655800 5345932 3745925 2405781 5718540 4347801 957777 2344340 1515033 21998940 1545331 2986069 1707879 4472001 2293732 1962794 18175 2496567 2047159 2012776 5297702 2878425 4569071 1767893 4991925 5103262 4845749 3777129 LysoPE(0:0/18:0) 1923044 3076048 2878455 1902807 3299364 3933015 3258443 10947729 4756274 5186011 2142846 3320687 6024684 5336140 2549093 2268759 5281613 5284457 2406577 1740289 3423119 3468304 2738120 2258452 2828900 4983407 1855936 6724565 6097307 3208058 3325498 3054951 4490872 5730133 8540543 4247076 2566377 5063503 5213009 4011728 2554581 5969527 2479847 6473723 2777926 3805096 5274990 5712293 2527266 4674063 3049807 2180411 3172097 3221830 3048105 4313602 1814640 1540306 4415134 3779900 2833971 2622635 4661359 4692011 6195479 4159396 5681164 7435997 6239322 4138913 7423554 8825163 2193102 2793346 6366851 6288191 5668903 4998047 5306482 7368885 5061956 7083491 7713703 6521676 7196988 7260653 6308584 8405952 6905762 6637053 4992968 7958819 7065367 7069856 5795216 N6,N6,N6-Trimethyl-L-lysine 65178833 31625329 55204594 37354270 19834160 16272194 28273727 21135317 25055639 27690535 72576337 50173272 28000417 67507661 27870396 27774329 54469369 38826538 37457579 60583057 30591636 18504887 23103333 34894929 36606214 53725951 21204434 27142469 37124819 93097470 25354102 58496671 30394187 41691679 24980475 21755532 28229572 27963502 20775371 25814263 32338213 25867078 25487951 42341562 25165072 42290727 70253328 33272532 38171076 53083185 28259210 13542369 28689312 20701961 39638859 23010222 21459230 21695307 20613150 26945419 30816694 40807725 13629723 33843211 44210257 40780582 30433908 17253552 29979417 36737897 35593077 39580119 36602658 58006237 30554580 60759780 14274447 17154769 43097980 21290470 31950036 23806839 30945496 22942781 24590187 53254419 19609408 15365086 29442077 11339859 22302000 28702539 23221571 31427829 24649044 Sphinganine 1-phosphate 7502832 6299711 5016196 11302049 4745848 6901099 4436401 12347400 7669182 7597529 3485227 7161528 8850437 4775907 5148428 5666612 6852650 11518565 8031511 9585353 5762160 7462023 4520491 10315834 8015190 5668812 17184121 10365943 4753652 3206559 8489107 6311263 10244211 10042072 8430297 7143384 7376448 9570530 9007377 4720025 6054390 4723800 7283074 11653820 5107182 7942023 5437970 8118897 3677374 5725251 6769502 8323294 2703803 8230396 6352612 7334348 6064972 5108200 4942790 8774269 3411630 2605693 3830124 4141965 3820491 9469808 7449011 14487057 12378128 12715025 14361307 8495817 5257706 6300178 8140385 4014264 5948993 4300914 5488002 7401146 6868588 8621815 6085895 10087754 11039403 10867156 6554386 12239953 4404429 10518189 17780669 9952874 9621506 7962338 7307272 Inosine 25624095 26737542 48725942 73332682 45615712 11885274 83271102 14123997 36616783 28327499 86169242 102241273 72328967 38451833 102593574 377230237 84347018 300504647 341483497 221954435 112292136 155594300 190698200 273007241 138606663 201120063 349865881 94706845 87711234 92085459 40393300 33502103 73695747 12614388 14411325 40026773 174101332 139600849 63138644 64998307 68178964 41142727 34440765 288160937 324492426 335396925 37393001 51675844 244194428 71575032 236126807 145230186 53533520 177560664 251354724 49419540 150718279 25302491 33000801 37567515 9715129 51857684 60738495 184532108 112672916 7528049 7202771 9657307 18604688 9038807 7957451 20142251 14454810 9207944 59001088 48166624 23620243 33407997 13339903 73378348 72690249 112008555 82046125 54813561 99434977 46191528 41635263 29059743 466979054 272458942 283253713 96248267 85250211 99546229 70817990 N1-Acetylspermidine+N8-Acetylspermidine 102534862 13878088 48650569 48703622 48169540 41133768 30828183 17128336 12521816 43784864 156462657 57369368 18719118 44371887 46232428 36274448 54121560 15461742 17294246 49332309 37689276 20477495 51934493 72212830 26489081 24431442 58972373 13711406 58017702 83211435 16023566 132301816 19782020 17795552 22972863 15797555 48941713 11125137 15314629 12368922 68643070 49520199 27447766 19515684 15817579 12214986 20337043 21136369 55565556 17286393 10489641 30728645 8586215 16355919 32242166 30054025 21500374 22716293 10365956 10843448 9921685 12190847 9947925 14604110 11529842 20267126 24660112 5808346 12524990 12091265 17721890 13376184 13446911 11146352 11338745 12129841 12461331 9539616 15903779 15108074 13012654 9927271 8283146 10730324 12181180 10728961 9212570 49487426 47074143 74525079 21027117 28200347 21418688 28860850 23708167 Undecanoylcarnitine(AcCa(11:0) 11594793 8317646 13385354 21846012 8078804 6854956 8072661 3845599 19812573 16192830 8350569 16354130 9057674 18525134 11623447 6589241 8561328 26843833 18919996 7303210 5678453 19611790 3743158 10454441 4967025 4590790 25493388 14671045 9033946 9972859 3975331 11784734 5945276 8421116 7887563 6615767 13859497 4079951 4726490 7095065 7018944 5150351 4667564 14558786 6075647 12764108 17242617 25470701 5660686 16848574 5805802 8849802 3521394 14792981 5469935 7086921 4632020 15523176 17225708 8627218 26597036 12570402 10155972 14568696 50662621 26256171 22418543 5922366 54566568 54309723 22939501 33379540 14163679 57164594 17110683 25655491 18034626 9279176 40004055 12877373 31083368 18523577 16800277 6867233 6731358 139103889 6436357 2209942 14125861 15819638 57130155 16490357 16845753 15065918 11958559 Cortisol 41343422 46135262 44962225 10483609 71815272 55797501 85537445 48947995 73174146 96424591 36816954 61034175 39801112 62632617 47629777 74806173 51078245 45208353 25865401 80776279 43163198 36999138 74530428 1956411 71490162 2356514 90949086 55983874 44267105 61932811 38763228 21506924 61231777 35683705 75156073 71565261 71434987 56705547 44325292 54140821 41457203 55833030 62773484 38054672 61722231 34799354 36859559 34416157 26298170 26454975 49067889 23170537 10263147 51944776 34558616 28711771 72903019 32983102 39741053 27894007 39268272 36333212 37199119 25653972 24659356 34054927 18708023 26329264 14985350 39369384 25084632 38387735 30408551 12546885 39074358 24038510 50857678 58451548 41964848 53421657 49763099 30060839 32890042 27372173 35119637 22549217 19398209 21840461 29358566 28466219 19140444 42861682 42308051 41568512 32966779 LysoPE(18:0/0:0) 26061578 37980762 32125172 23483224 39983678 51811490 39312867 134755073 85355502 71026106 23404394 43398611 81739953 66058618 30952839 28069260 70798249 66471758 31009121 18681721 44614029 42271148 34492362 28384770 36240277 60387807 22360663 84071523 81044701 55896875 45108504 35952116 58267303 79423632 112154757 53676692 31603439 62706331 70498864 59200222 30553933 70326984 30493048 80269463 40695366 47747236 69084766 65105644 30360795 59550524 36268120 36666888 38754110 41163700 35366915 55300925 27491877 18076858 64079795 51140730 31505077 43065822 68220243 71838626 86930981 51003716 77688160 96099098 92474816 54698260 101782709 110283302 26093359 34325534 82964383 88342694 66718235 77705567 71960187 105783061 67808632 94581416 95996905 83571351 104771767 86440594 81044333 103784276 95400674 80612810 58628073 103970515 81049832 83372037 80605621 Stearoylcarnitine(AcCa(18:0) 11907747 8775757 12145370 9468627 14194438 11545826 8068746 47276481 32420989 20203067 3808625 18773526 14070100 14724943 11593831 6177050 23472393 18737351 16053501 9633991 15503296 12633877 11967929 14245826 11639478 10781245 9600896 23401644 18706097 18222195 14328449 12474188 13216930 26925396 10899195 12545231 7675242 17188343 18418064 10550115 10477373 38782446 8903713 25870639 9051130 13891189 16845808 12998195 7224962 16539515 9439488 14664171 5511820 13335945 11181352 14284693 8303265 12323599 9991651 19930543 9366278 8719454 13963416 14414445 24149393 10504525 23172444 9040073 23627709 16714760 17537669 13171766 7360699 8150207 16827723 20595307 15749079 15573668 22088392 15290410 14883149 19195444 16923362 14681233 20320460 23092994 22890465 20854399 18300628 20246169 24415596 21886908 18627790 18190744 16186160 LysoPE(18:0p/0:0) 4357865 5592328 4004243 4616771 4788908 7569518 2306181 20079221 20126052 5389058 1069545 4074962 9509852 3498526 3662234 2842350 4616342 16224104 4174153 1493815 3967245 7579381 3598989 3257181 2469791 4113698 3313814 11230608 11424558 4029231 10004499 2941797 8951599 14091244 11183790 6294600 5591402 11500120 9574631 7846729 3027158 7502914 2773780 13617430 4753592 10932070 9748252 14261425 3693486 7435154 9561739 8601525 4617520 4914482 3796419 4574474 4983687 3998807 10782487 10546042 5477048 6053820 8184981 8197129 12459235 8219075 11864697 13006129 16862144 10557765 13556429 12093380 8446008 6410208 11246952 14786270 11150197 10176879 15646641 11989360 15312220 13597160 10221876 10074496 10828074 12680350 29120831 12627851 18660860 37504976 22529314 22084992 16869145 18053347 22581096 5-Hydroxyindoleacetic acid 793851 497870 663908 820596 2013011 608890 393052 836658 1052462 465231 642014 1755214 453821 652736 413265 1074158 1873628 1245784 1286469 1024980 904717 457483 746302 587006 561961 462273 1867408 666196 1336558 2218219 527667 1523182 510011 854361 816890 328109 565603 431244 538373 874493 486439 512642 381193 548690 778383 632984 415183 703666 625783 721698 489376 875042 13112 676686 230544 363792 781774 1062039 695678 284207 326438 486690 771365 1031319 526572 599573 621980 859618 896045 784581 1018210 748979 476152 490930 856638 350276 469432 713899 438525 1166793 539986 491613 641924 1133950 689401 547343 899180 1806526 582541 502491 595111 678547 720290 685239 907134 Niacinamide 51028870 28460785 17244777 15478944 18591039 17266237 12088556 38039088 17885845 12625525 16415628 19332751 29425825 20986571 26803348 20902632 6502706 26993613 22610739 10299445 12012499 31351657 18816898 14207748 21146467 6917977 12899930 30179099 11363469 25498818 34326223 21146180 24252288 36391092 63524239 42601173 15946626 21287625 25335815 37586591 11798400 21575849 8868485 22153565 29190375 26262509 11283680 15287914 17634640 8868180 35088008 8546182 6707725 19174494 19027882 25049455 14153027 8042852 22907029 18734958 14206479 17829131 37605292 20758081 27601993 17709311 20555506 18514084 19963765 32396444 14623003 30492401 25658874 12926007 43241030 14568154 11087100 26202722 34333868 15858924 12865742 15365929 14616508 16703730 19159036 24294730 9674442 19885618 38373878 54446726 49614383 26651251 22333307 21183538 20183864 Quinolinic acid 1023114 1100770 1410590 1380386 2249352 1204917 1158300 1519815 1191365 1429626 2815249 3765293 1259852 2825070 1401653 1378897 1034477 3696116 1830663 2720126 1464094 574659 1470723 1277946 852765 604414 1477536 1024546 3040511 9542509 1086201 2904267 1122159 1836813 1491451 1325613 1928858 981563 1250888 1330793 1846460 1212140 746271 1600610 1072486 1289926 1065427 1195053 1130986 1501644 1009723 375827 1036305 1483548 1587718 950949 868965 505144 1141939 946237 1089755 860242 1382493 1427984 1716788 1304902 1101102 1011460 2125831 1347551 1539369 1193943 955040 1223531 1394393 1139347 786252 855937 1606723 979338 1605844 1250856 1291538 1189365 953481 1543421 729517 909349 1339864 145809 599623 1257168 1091493 1349844 1030767 Oleamide 124194650 78658530 81782265 65757349 74077069 72337243 63720541 185062812 73681993 81490808 95659901 78578962 85528958 70758722 73409659 96103733 79097662 88852516 99117836 97663615 85671155 76410766 84351273 85301950 98872598 109930619 61925395 83081724 103489297 90373428 75292025 77533993 72293216 100159729 77392086 83542905 100941247 90492044 75316984 67501041 78275223 97734441 176171687 130709728 97787804 127543143 72973678 108273517 217235940 82676664 74066829 99832787 62989062 84668731 87023000 75220311 50925406 73697745 180973806 685818006 85017375 220500447 196444456 86423458 137887628 402759020 99516765 766225268 645964972 76219198 516180447 77993809 100626664 117421761 74684137 81907229 537314485 65995550 466209041 73386997 1734258179 71505816 72651428 71734569 89145342 157643008 346356663 96778406 79651025 83325984 76255679 252200028 231351969 220887873 199923512 Glu-Trp 2712470 2852787 3364115 11259408 3991394 2029531 2107718 1282873 2161507 2157471 1539037 5647389 1656736 2399283 2147071 3904018 1785335 5319111 4593789 2006477 1498093 1531069 1849656 1369144 1630672 3037305 3436941 2064450 3355472 4781915 2307792 6227598 1640169 1855460 2587553 2053994 1940269 1299498 2731258 1901010 5045221 1826710 4102458 2168872 1878006 1913140 1500621 3606193 2496578 2363627 1265170 2431683 739134 2298838 2281230 1725253 1495155 2700981 2213504 1204777 795400 1295914 1762808 2052557 1364189 1491206 1532826 1736622 2064931 2031933 2746443 2888007 715693 1244334 2401780 1170527 970001 2127870 2204594 2341028 2745382 3097921 2885634 1551545 1659337 2239270 1155916 927610 1432159 888188 1521172 2866008 2498031 2695892 2199430 Dihydrothymine 6133259 5473042 8479457 9655176 5177149 7661837 6716335 7990225 8943588 8285836 5417521 8647031 7828853 6535632 4773792 5602729 5615341 7555839 10357552 6230872 7129866 5682128 5630091 7825869 4624365 7034390 9119623 8059288 12540723 6161684 7246685 9347102 5746653 6675300 6133921 7206364 9217980 5273198 7363986 8726571 5186956 12653121 5815386 8821509 8207237 7676236 4910224 10281111 7263747 6391537 4774732 5111885 4395019 6585838 7323395 8788695 6046068 7458232 6741064 5805622 4738880 6234526 5185760 8604438 8110518 5559780 8793099 8232921 8928106 4211236 9182744 4258171 4013578 4612905 6746663 5082934 5885035 6349881 6529640 6563824 7379967 6497163 7195123 6083626 5538497 5261548 5810846 5684300 7171852 4766891 7699279 5850218 7698798 6295573 5821610 Eicoseneoylcarnitine(AcCa(20:1) 3378036 2522760 1321230 2136590 2533439 1186431 1360899 7504195 10348269 4501880 549222 4180024 2039651 4749349 1828708 1862626 2934516 3979083 3210920 2725486 4291230 2301418 3126555 2417380 2143811 1477049 2161455 4998007 4958786 3153780 1734139 2757975 2235472 2997477 1067150 1824114 1754521 3154254 3257088 1163674 1634276 8888478 1783036 2638087 2165636 1718244 1659770 3120343 1955356 2129033 1023281 3000411 842188 2805033 3017755 2603531 1727719 1778370 1372318 2595342 840945 950777 1493887 1713053 2282877 1408881 2195655 939718 2014163 1879018 1565973 1619435 751112 725971 3471541 1903984 1333597 1901387 1939493 2291987 1011824 2931721 2807447 1635013 1641456 2495286 3023081 2804460 2258971 1944025 2721780 3417868 2840680 2700927 2494863 N-acetyltryptophan 2718664 2155933 3301411 1941233 2176711 5215420 523251 257775 2518462 1218182 15455998 4237897 1339012 2285319 1397890 871455 1640782 1773753 2501651 1739288 1490223 963099 874071 406543 812370 5823599 2949951 1417235 1222020 3557220 1006504 4173704 1840018 1597494 908826 1438328 1158267 1148073 1109331 3331492 6327247 1782776 627616 2738386 495284 876436 943361 1522952 1642235 1726109 900283 404970 554649 850169 670931 707160 753276 1716170 959060 1091677 766119 849130 1932036 2131619 1250380 1254498 1288378 1868442 1775116 1598222 1080858 3191327 584000 1026734 1905207 1032869 1014278 1199872 1219153 1538499 1095027 1595427 1910040 1099880 1500305 1595805 2371398 1439562 3084622 1730769 1189520 3674446 3543044 3766035 2726355 gamma-Glu-Glu 2149581 6129257 700080 717697 9569072 1179760 174560 1656123 1203091 1227748 253412 3296276 748380 2902266 797649 1544586 68009 524610 8567625 611527 194377 649356 870738 479826 1160482 920594 685462 1628251 573716 8361266 214926 2463935 496903 1386124 2254735 2516531 328783 281418 624978 821548 34161 345898 203158 772159 1530909 876476 387524 587206 2589090 545661 576181 508906 691041 4098416 1536861 153875 4172946 2356829 271722 289108 217620 70689 405618 729704 319786 1804443 465450 553419 630395 1221170 485856 1624760 400573 1542227 1283402 224928 349591 234914 571823 567548 522142 664929 558378 752303 491004 905200 135283 176661 175362 849292 1464981 1185798 1242893 1334681 962441 25-Hydroxyvitamin D3 1053484 1278993 558726 1497435 794386 535099 744681 744869 2091067 223813 1468123 737643 515443 383293 1745077 829956 1039100 805418 497683 1316587 1659328 2496264 1052445 1434836 896406 907213 563052 1459768 630495 1039613 419166 1507433 765714 1157761 1067225 1159625 2720464 1728967 1619263 666044 1766864 1082581 1090976 1419077 1115470 1309781 1128410 791142 1466030 1078284 1185573 1329899 1057797 1786395 1932410 911298 563247 2391341 960895 673640 834374 1012723 1289215 1234226 1023232 1375468 2310051 1462132 1129951 2317540 1801666 2182944 618861 1334401 2654064 1848367 1375333 819910 1109156 2424145 2339034 1737073 1908178 2084012 1619704 2551148 1445392 569605 1246109 1567707 970253 1484644 1440589 1537003 1252134 Asp-Leu 1742947 1478379 3366715 1892973 1737209 716110 794647 1110485 2743046 1119959 875727 2889798 1289561 1096024 1300519 1244307 1013373 6594519 1862699 2714206 535111 887192 874538 632873 1251245 1060016 2721197 1618312 2559602 3107133 4914359 961747 1150789 3270015 850864 983803 1366755 2209083 2070809 1531322 112681 1346618 495628 2078679 1505189 1567941 1921422 4347152 1099130 3673878 2508754 1924395 1101220 1286444 915404 1149575 1045981 399236 1559135 2712166 421141 1372813 2059857 2533032 1851417 1394568 2083708 1279795 3171572 905113 1457758 2449221 980097 643492 2163970 1798920 1531904 745909 1782304 2155465 1906851 2129849 1823953 1651084 1669936 42572543 3181953 1573608 2516916 677853 1272207 2542401 2130247 2554486 2308309 Isobutyrylcarnitine(AcCa(iso4:0) 211602370 31727859 197019415 228300531 89624364 19376670 39464945 92555076 86024180 29388453 91830079 67401570 34482982 58533539 56322743 147408209 62755382 214510840 69861137 161789403 76519745 26750364 37392444 31984715 25908858 129463390 114000974 88662951 153987501 501866750 97040821 251977088 76928911 93610930 50903569 42174151 62898508 58320709 86407559 84208165 326835822 86580893 45176926 123166474 46173911 157196188 106246720 108096417 19656395 132284091 92537369 20180628 40731682 37552633 50033146 74211485 22744022 20068910 117057137 84955856 72993475 83737036 58965982 73303640 99384284 85322815 55472272 74270332 69583332 115138171 107174353 79286056 93496896 38916468 71211006 78862917 109603193 56932015 74970854 111601833 312468787 215870561 143327796 139900068 78989910 183871576 128901232 47837017 65803352 63283937 74670840 91014946 93877936 86666822 75204951 N-Hexosyl Glutamine 1566090 10024599 6998199 6906708 5594502 4356309 5331325 1762293 2175990 3563229 4266723 2768880 2942328 2872712 2478461 2637704 4172441 1590997 2573194 4545492 2023494 7125824 2901736 5991533 3177550 13648396 5645390 7859179 1767625 2030296 3386350 5542795 5119743 7461013 924233 3766755 3188722 3667479 3634098 3256048 8244939 4965168 3905038 4061397 1656600 4451135 4233240 5644527 3892374 9158104 2987414 4199116 5397400 2335698 5623339 4799493 2403777 8629632 3027732 2983928 7288049 2401937 2330479 1766146 3384285 7102938 4838918 4204983 2652692 2980894 3760113 5662010 2157101 12265845 5178688 3806016 3424311 8595581 6519588 9387883 3001194 4952878 4046532 3683149 7785200 4911010 657545 137390 2413196 1151118 579750 2894047 2720700 3509157 2862976 Urocanic acid 12262202 5548067 9415071 23612605 4329080 9350694 10451696 6504086 57780415 6645123 14170089 7311177 13160096 6625924 6359029 10658413 14455046 8877285 9510752 5141596 6263928 6231925 6688263 7781957 13515501 8628386 6774152 9375885 7123771 16165530 15314584 3598199 15017802 9517384 8550934 10832641 9362418 8965600 7697987 22812913 8168069 6563505 8176429 7352785 12821668 11946326 6920558 44033284 8590227 9904109 9196969 17773545 12427607 6803933 9389707 15838780 8123433 5782360 17077392 13145373 6396268 18358689 13564348 17724127 17878345 7544128 15942471 11528279 10237893 8662603 13417047 9288292 12486772 9280074 22533844 9998125 15922726 11306553 40918582 19958050 15207780 14354467 12340037 10405154 13435813 21572592 6608107 14240948 21402493 7378250 7421283 10111992 10800978 13291073 11267724 Sphingosine 1-phosphate 76763848 52277949 46611445 69025388 43437264 81816651 40519654 95349900 64660668 69622070 29624067 54279193 69960311 50087484 41667433 42767982 64504981 78813955 73204518 68618331 46038409 62022699 31252665 69926723 62002806 43223638 108723218 88201146 38141857 33320193 66797628 39473805 71561583 69539195 84002533 63914874 72303113 79910944 63080904 41705070 56020068 47463354 50746248 78118783 53536937 62211857 50677012 69266401 11166257 48540157 59316216 47461935 20325931 57459023 50653699 49429777 52445295 28149759 41573538 65107159 27942567 21040249 35755619 28648532 32013844 69904539 60952453 83785277 97034591 99236223 68343244 60693090 36081490 50811057 81301274 31205069 49263284 42389473 44881778 60207709 63744929 58831037 60400794 83334210 78211608 67510182 45660226 79111346 35856232 72344618 93685330 67294952 68464678 62214168 52696562 4-Trimethylammoniobutanoic acid 268082665 183112789 205038068 316517550 239595868 153016991 207427915 61738233 78520790 187150735 269861357 167643105 146055123 181132427 192313663 120894177 162456865 42456890 199396330 253967917 184297247 200896463 170301802 245969865 136620762 270841028 272368702 138683953 176670155 127284507 135165452 349678561 89213347 155649793 137934369 151816574 196486512 214737804 125497722 145342383 147750595 223392093 155501988 150628149 132803955 103361095 173464294 318108745 220909124 223555354 192388363 195976449 181867807 187523115 175742486 219130462 75354336 190824779 264073071 120455605 152805353 139506229 76200845 177489965 127480037 178714070 177102419 146627824 142082633 152181580 116444871 205595210 132580267 223311317 170980083 108224681 163706945 125946701 152346064 119085468 138699556 67996524 115092499 131513429 103166041 259329584 121729261 215772131 119468509 135492059 133444865 164623920 179605590 140549211 158352314 Hexenoylcarnitine(AcCa(6:1) 694155 1880358 4663381 1696221 2459653 9416068 1307673 1422626 1485610 896824 1072842 2862941 2658485 1553264 2663278 725552 1068622 2995949 2847574 2652542 1285356 1447083 1719471 1514639 1456754 942103 4283913 1359455 3075541 6630193 1823212 43875 1496915 2023344 11717289 1806196 2739752 1433637 3663533 1729145 1245669 5063077 1488963 2285591 2216601 2493533 8052074 3850148 911178 7768554 2227218 1394415 1139379 1935464 2161918 660077 3616915 1898166 1941772 2585611 3211333 2994874 4356707 4803977 4532667 2493781 2762331 1313484 8343169 8978190 3488125 5580465 4743347 1725834 1745654 2393095 4484756 1868387 4179934 853672 6519203 1861597 3578453 2723165 2304018 2180355 1807643 3123997 1654650 2084290 3058857 2555207 2780043 2544578 2125063 1-Methylguanosine 5959496 2844364 5857082 4052113 4469358 5011873 2765334 3808998 4382796 3771735 4105767 6195337 3177838 5319058 2279070 3610838 2747532 6248814 4940784 5319808 4010680 2899274 3538758 4399080 2459350 2936732 4837554 2252629 3669133 6576642 2572141 4492820 2401025 2711087 4790412 2106119 3906965 3339877 2557723 3591173 2160264 4185714 2866749 3593393 3868223 3789450 2108647 4039885 3245552 2782335 2192233 2990297 1299122 3599514 2483084 2887003 3863428 3712266 2920838 2677000 1823887 1986838 3071492 3127358 1829308 2277227 3499456 3253814 4506656 4024089 3267851 2941672 1371058 2500190 3385517 2768740 2898733 2688589 2122263 3768277 3496825 1680050 2957489 3419042 2066739 2155934 2836260 2674596 2895404 3017668 3518849 4284945 4071298 3571467 3453258 Ile-Pro 3044121 806792 1012580 2680627 755989 1943336 492347 1350502 948526 726558 557703 1023740 974564 657677 855107 828285 934949 1218604 2030845 1834876 760045 1616699 894019 2124816 1186970 2054974 2481097 1944570 647427 797738 842435 1450119 595724 1945202 2716776 1245110 624096 1643260 780146 897407 1391532 632481 1717945 1646434 2163747 1800108 889132 1542176 4129214 1609467 1013471 2646885 437863 1341190 455783 1293597 1527089 521506 1638818 1018067 504490 1267156 2059848 1613413 1850726 1767839 790939 1706147 2100109 1413110 899858 2228247 841663 1479770 2619186 1609319 1013275 1449882 1010627 1464624 2234283 2257469 1141815 1966596 2112323 1717767 515575 768499 945266 3122917 2493329 1443518 1355324 1598068 1769159 Ser-Phe 289164 75829 172794 569826 279704 401895 200954 269517 412975 187113 229046 211638 399063 172705 245526 209044 26018 683689 297394 825304 278899 475522 101908 292562 333110 506762 420400 398568 316592 260949 418043 99916 320184 408719 319769 340608 308234 930715 490102 266947 379962 340867 1140815 631185 575691 536210 211794 575478 400849 286524 291366 768735 127376 220387 217790 314551 190409 47813 599524 262848 215599 512834 721345 563921 719507 346484 334165 608375 494739 141646 357029 423359 198808 145785 700493 339910 435607 261543 340534 507429 646231 529180 475050 847080 763502 334288 233315 365710 226408 770528 376444 422353 329823 363552 349114 Human Fibrinopeptide A 7070342 3369777 5376086 13992795 13170480 5636134 7667145 2724618 3139916 5193242 11820126 8640443 3313850 5922093 10801088 3432843 13978949 9230695 4615158 6644779 5183990 1691080 6992788 4987369 5225831 7278939 6584246 3946948 6806713 5651070 3095054 11692320 4029453 2546198 4996138 2695475 6017134 4207519 2873895 6873336 16039119 3276377 1624306 4183816 4426848 3790383 5980024 6528701 2626384 9173048 1989232 10200692 1898331 2022808 2094055 9999283 14822807 5392773 4429299 6412101 2752537 4923352 7844490 5267867 6324146 3153709 2551969 3976904 9254964 1983847 2767285 1789246 3856554 2002735 4232491 3264603 4643900 2341665 4984547 12121596 6481553 3995845 5023425 3926080 4041118 3683168 4107868 4063485 3598442 2643020 1370645 5944508 5022831 6036247 5064918 5'-Methylthioadenosine 15172279 10370039 12107755 13754312 13484455 13213510 10501291 6983056 16082905 9981976 11573874 16388989 8870021 11685858 6148803 10972342 8273166 9303680 19991595 37273996 9234084 5906653 10376216 10678551 6083068 7158723 16934186 6577703 8986443 25996644 8075280 21355199 8110372 11014510 9234227 6683360 13436768 5892469 9414489 15347004 48197328 12559008 8973802 9624624 6958320 11851281 6723006 11260405 13792892 12900958 5932710 11763926 3349677 11435165 9451057 9719580 13147265 10709463 8685589 6802767 4559754 6816791 9666524 12969614 6614172 10112417 7242737 8194220 10861969 13436968 8825582 6156616 3095328 5551959 7343035 6047880 4683063 6689714 8840624 13056637 13713541 15582160 10822964 10209544 10089226 11532795 11271186 6361745 7605038 6287008 3912272 13191356 11404214 12747582 11630195 Human Fibrinopeptide B residual [1-9, XGVNDNEEG] 71035121 46743998 44231724 110501763 135536103 103689895 34927991 54163998 17540492 94689067 95480433 119663665 34696313 76444365 44082208 116882209 57868698 16672193 117166609 126430141 26155908 33658268 142436872 48654663 110325800 56246556 101796881 119716902 63471294 180606399 29373418 107312244 21832176 24234715 168751527 84135775 35974488 26420475 20616331 27808778 18904964 11905600 34573605 18610898 55198670 36961665 14943607 22467896 77700015 21046636 25004300 110540822 2829871 97317923 38909441 38173272 145015743 67413976 23159457 24391218 10885607 13069344 39542615 16427102 6228275 47882471 15817634 31280134 32129353 54677719 25853791 43121511 13948141 36475281 34815328 10360791 13596954 12030399 20180916 37944829 21300126 31495874 23586156 33792372 31078812 16082168 5120303 12455939 35532560 28024227 43479229 50344283 51328464 49468860 40938811 N-Hexosyl Isoleucine 111950779 161450717 113120922 63539754 183037717 86232603 130773037 24866840 73217811 92601748 102618713 45107271 48181211 93776893 34513389 62699874 71646274 24467850 121035838 101975475 55518071 318989486 91873417 686087757 77280089 114049885 104990971 119392069 15982042 98266707 50158512 1603361350 48544188 83042025 28589922 54568273 61257894 90207989 63903156 106289747 708278867 113934759 89386859 49077492 31706502 60826000 52462711 89223245 35789294 167240869 47563761 314074620 16679388 54777267 48187463 75207265 69867960 51505784 136023974 77833968 80804073 42930019 102865280 53293931 32167709 92752206 70329276 70774234 79280461 89960012 53971900 121860783 12191322 115569944 111718241 46449868 44585494 158643917 101807696 398994372 125187472 95951324 77946398 136952306 171126700 98851407 18633120 6860287 23400827 26907103 11610814 80551369 75790826 65592035 71613433 Caffeine 3426259 3989571 3806933 111411969 501118299 6968925 4923600 4291503 5930761 5135774 5273082 650392257 7892886 6503963 10175874 6397528 6325386 37657995 124749238 6036327 4563365 5550055 6116463 54392902 5993914 5903283 166876935 11323763 11417395 28554846 41723901 80127044 13009827 7519841 8348492 18763259 253220130 49382011 19093927 11895762 112004239 11673896 9207262 33044487 7315685 16582852 694269998 527938480 25517658 44615848 25008431 40843471 19674455 19233336 10022480 15830513 13669142 539852220 1067024162 40087211 722662994 1613180087 3282230743 1000236901 248040534 63470857 467573296 24466979 1345114540 179679289 730353307 30223678 14078550 31547872 292076478 1151734056 6398097888 490164725 297698294 423479072 1830411980 320108973 712328211 81679357 12628845 60032794 25981407 58344947 244815228 3928610 86254470 413486302 406050904 408735435 336460591 Butenylcarnitine(AcCa(4:1) 1484645 1213287 3169909 1465368 3072552 803448 1055471 1283275 9231858 1185771 934711 3720080 4992216 8653900 2518172 630802 888061 2185763 3942619 1644081 972434 1808156 924246 1331073 2265513 1089122 1518388 4075875 1220328 4733479 1034801 1720546 1018866 1336255 704989 1308423 2210622 709031 962434 1645303 1328200 1418039 1787405 989543 1748187 1424935 2530107 1725295 933417 2039586 767960 1015556 706494 1118525 1024413 1591598 1319625 714272 754694 839814 764902 741765 1425921 1866438 877943 3374383 2745680 508573 1368750 6276098 800575 890222 1270957 1403934 1489213 1029239 1651801 637004 1047998 1452486 1706825 1624638 1951100 736736 568631 2193605 856859 674739 588435 266879 527411 1601514 1416174 1371692 1225088 gamma-Glu-Ile 9038108 13460546 7518635 4256580 23976688 4345131 5464110 4345242 7904880 13145482 5388564 13942075 3968134 9181680 9525053 15086100 4541132 5471447 26572312 10976216 4626983 3748427 6121580 4621609 9271776 4533877 3590011 8720157 9614597 47640920 3040820 13941371 3575204 5831671 10781196 7425767 5052899 4421496 3566488 5332686 21938109 5539741 4178070 6036948 5287949 6185592 6384161 5157252 5355001 8395166 3238759 6446886 2181413 7225255 6265429 3353308 7712481 2982505 5661114 3870426 2064914 2901782 7550239 6607449 3898543 6611996 4976846 4964551 7559698 11106053 4549901 11553947 2875916 4986018 9043898 3611766 2591312 4080705 7307589 11804326 10482193 7878836 8150203 6705931 8993366 7179425 3362023 2394241 3650187 1916884 3246902 7217186 6142506 6815394 6220499 2-Oxoarginine 615967 697436 1346354 2024332 1528305 131519 318812 88765 422322 226619 779720 448293 259140 195677 173722 272311 542572 351017 2528186 1024046 145568 432056 290826 291765 69508 2600940 2644846 382511 303602 1403468 147006 1639598 462744 381046 1697860 285518 116435 314469 430738 2284621 1319206 237194 360925 983969 155893 885708 897380 521964 1149908 1573642 390103 827453 518911 255756 595909 332842 416270 892863 1068769 1557720 538891 1037719 1445918 2316493 1318842 1167911 1324734 602361 718271 1168805 1663492 1269097 601277 1637342 949823 515548 536205 145712 1666380 2712518 1978725 2232452 1133556 786140 1691485 2404577 1899875 108208 917685 86297 251190 942780 898476 964411 797806 Biliverdin isomer3 15765662 18691163 8449009 10455228 1144697 6846237 5172633 3150745 11790215 7626575 8842084 8436330 12064710 1047710 6192472 9699000 6203319 9687059 10879193 3058495 7088383 10766669 11378425 3267940 6264067 3971882 5509809 3086580 4718964 3058788 6717674 4974341 6122908 7915870 7429372 4990620 5535982 6012094 7112985 2760672 4345808 17455052 10622744 5306220 3927360 5746610 10233984 10327163 6264157 2686074 3966635 7924154 1974938 7361018 6050240 8292905 5678877 7928958 6385561 4846221 1867998 6064957 4418505 2672651 3564642 1705242 8686051 2117345 2191805 5896364 5583604 2103927 1401396 2441355 5907755 3680784 4036523 2881744 3894411 2471050 3862404 8011817 5229264 4265514 3302685 5414071 1921638 1116029 5029344 2177145 2420893 7123855 7837685 8326079 7589420 Homostachydrine 5971373 7092934 1684923 28337049 25012550 2833417 7560037 2072375 29899251 6518509 1806980 15817163 22166771 52062065 12312056 11248558 10003183 35267025 10170881 5124304 10875260 8779636 3734104 7411702 5303987 3606426 44821681 6607407 43100443 28262742 21875475 75578397 2768603 17196494 1000116 22239525 31283038 5805105 6190342 6312451 8619994 5465364 7036205 4114236 4902507 12672492 13092872 10201434 4492327 11570119 4531306 18723511 4133590 10938601 4410251 3887240 13240519 7685598 12867525 8906152 6578687 31666369 8106279 20463769 32093270 32987512 25398362 4748120 14699900 19295352 24314530 7271688 10237378 15945329 17049697 28781879 19692433 8376273 5098979 14071345 23377032 25813355 24216528 26096508 39501926 5681526 12263101 2679491 6526068 9791405 6285151 12269385 11024263 13541637 11974751 N-Hexosyl Tyrosine 20585815 28920044 17191758 18597294 26416934 15172377 23382199 3712223 20658978 10760704 8925303 10409021 8327435 5764952 6961149 7999933 11601483 3589053 23545618 10447090 7104995 14542935 11070729 6200771 7973514 39551529 29824940 19474664 5095342 14251101 8027885 17153991 12359389 18466346 4877366 9884868 17587026 10892183 12745733 38507144 27017150 9772460 12859212 11707735 11789008 17735503 8114175 16790780 10066731 32387574 11095413 38898580 5761127 11500545 15966428 18657193 26225829 21938348 23390005 12840576 17975416 18499218 25589804 21674287 14019208 28314382 16153282 13055909 32871053 16815499 18518028 32391653 4060439 38094115 23840988 8328169 10395203 25613243 24469351 80281783 19601697 23297463 18001461 19316050 31268046 27805564 2721616 1103461 5122271 3675154 1918594 8734821 8373518 9049436 9289591 Phe-Ser 18846035 1156146 55654050 62349375 35443572 12192622 22869755 4101274 20086599 24462433 66298395 81502892 24134855 27998340 33116319 34740 3087411 17799327 19550302 26993762 15033574 17274843 9488970 4772723 28913261 52671998 4632780 41512694 69404527 49881031 20385069 25718628 26020035 11259020 27942570 29927741 11645354 37394879 35541827 26073117 28801213 25698334 30735097 21564469 12731808 30188536 34873908 28900272 24672258 61580207 10342998 26945083 9659962 4620843 12432509 37390352 9275976 1743207 37195249 30271938 28280938 19426700 49357123 21614868 11441518 15230136 14032771 11814710 37636479 10721203 20883187 13790098 8019321 11348168 42249744 22307695 23643388 8259053 30277429 106266862 45684118 57369844 31514275 43198726 46174725 42720263 13871132 31842327 15683962 5958660 1956605 23466526 22394100 23458053 19523713 gamma-Glu-Val 28085131 44105813 24634638 29289467 46727729 12513752 16655637 11638716 32435067 21187380 13410896 42431169 14391219 21935308 34273523 34717511 11146481 17133780 65359111 40090622 14709453 14682251 15082773 18745820 19905459 16716404 19329677 19922623 21431078 116627144 10281868 39176857 13854498 20966432 19048030 25952487 17218039 13481776 15918764 22667793 53207041 21308062 16687716 22083869 11732657 21075675 15837365 14818535 15298634 21406337 12586323 19285312 8474742 30069457 22830672 18088072 22803976 15080027 17625032 13803201 8303980 10128842 25404623 20845638 14936424 23639601 20987605 15694671 22488158 26510844 13942258 21345972 9948729 15708763 26103503 11120832 9133505 13203359 24798202 23813262 25393779 22964982 27811192 20876972 24965070 36869586 10783111 7725340 9769344 6436866 9390318 19716832 18528586 19905726 16441917 LysoPE(18:1p/0:0) 4179384 3007889 3131712 3899128 3591061 5889068 1770813 12430646 8568537 3421187 1154140 2290695 5541782 3133368 2289338 2638719 2325275 9658754 2622582 1965602 2898196 5592983 2839511 2613413 2058104 2756374 3385861 5794343 6726946 2105325 7554868 2557403 6121730 7576892 9484393 5398470 4838057 8435933 6547601 4817979 1959964 4109441 2542922 7878049 3760827 8972122 6181949 9512118 3352576 4005266 6947382 5165792 4105798 3318721 2804547 3940681 3595370 1999362 6235365 7512437 3323533 3308219 4362108 4612778 6928940 5273014 7144835 9237193 7127423 8185096 9091243 6242719 5364599 4312506 6341443 6374475 5991618 4690277 10491236 5533406 6499446 9423911 6601897 5617454 5685127 6938634 13723459 8335583 11045906 24137431 12941364 12324374 11633673 12061286 10444801 Nonanoylcarnitine(AcCa(9:0) 33047167 9235923 15616237 23754897 10124175 6117266 10829272 4045903 27341304 23426638 11402170 16765535 8119370 16125039 15412936 6957526 7088047 35717130 19198503 9130953 6947085 17112823 2783614 11647791 4924493 3812991 29334053 11538034 13759847 12964762 5595209 9626757 6509928 16245120 8047276 6284429 14187292 4715014 5278577 8465699 7568489 6024638 4965520 15256050 6337021 16476363 22440230 23778187 5017332 26861832 7288518 7715106 5429361 13002922 4201387 7674709 6756241 13936035 17660232 10078905 39645939 15849537 10964205 34339562 63255128 22586314 22370063 5998623 50587862 41123300 24277078 21196017 24587612 42785699 16734423 30129631 20710555 11265672 36632076 15812785 35729523 28714594 21382723 6765666 5584009 83343214 26276263 7311467 15427806 11578490 61819483 19734664 18251471 17905930 16460919 Homo-L-Arg 9273789 20059573 19546840 12944713 11076113 3677762 10755378 15944505 10198498 8287393 10879559 27998686 25784646 12823631 5737103 19723680 10352660 15297662 10492928 17977630 10826174 15956818 6815251 12969444 10193588 13233887 7921162 15604017 9239126 11627294 10111129 9117324 19317602 17831455 6095108 17543654 9079541 9951432 9092975 21407191 18184460 16897739 14601430 21965275 9407329 15354736 9663267 18124096 12053320 17606667 17917867 10311262 19245293 9839113 12787436 13080832 9968360 13256249 10464203 12201730 26619233 9919483 14770274 23740232 23787801 23022143 9354925 11881312 9332312 16527015 16873159 14484941 11378349 44945794 16022039 21484546 8028406 8859750 24575332 14281510 11997259 15364590 20222860 18911108 19583427 17385189 8344084 4692244 13256497 9255668 12302287 11848846 11536141 13268565 11614237 Gly-Ile 284098 149882 145523 519878 167683 238982 143692 224960 5077 273734 149632 132300 281477 132037 182498 273762 384077 5213 429159 479812 294240 490683 186206 381076 371863 400813 299459 382445 181518 286234 258326 158226 291052 249403 275560 229395 250690 326611 275543 197643 321153 186952 919423 237333 299695 458484 202566 317495 518093 252865 428673 677186 96982 289425 299548 220568 252530 148246 294533 4529 182884 230527 323994 4102 256988 470761 339844 458397 4270 363318 366103 769748 233987 330352 761138 8420 401528 327303 330965 434935 285338 380310 318202 425850 566689 430179 206720 244558 198651 663864 660771 324786 342283 339037 315092 Ile-Gly 1630426 537727 763461 1597772 332563 1967119 820170 1835852 1202896 1041810 810060 802451 1431771 755371 673645 1014145 915235 1813906 1524848 1774717 1242977 1034806 1148961 2489035 1594770 1388986 2022066 1622049 1182027 1289427 1184330 691595 1225409 1974312 2086523 1431897 1076858 1839831 959454 1111625 821806 862865 1615306 1759396 1974170 2916580 679829 1378339 1516941 806453 1553874 2378345 361441 1750297 953859 2082624 891629 235500 906041 937595 365858 587035 786728 855064 675235 1409694 900318 1763521 2081325 1097864 996858 1989146 762579 923876 1508720 643145 581778 1143184 569528 1411743 1762073 1192918 1052705 1432659 1248686 1187126 598014 841311 809278 3705040 3171629 1424005 1407740 1383120 1172013 Val-Leu 1814227 1710505 1517003 1543204 1872483 2388472 1010550 1407459 2089580 1234401 1059489 1472163 2547186 1250370 1770745 1254596 653962 2622033 2531771 1925671 1192609 2923312 930082 1898463 2463921 3359465 1319702 3389399 193903 1537105 2472517 743153 1966505 3003800 1445480 3171313 1886259 4469284 2557314 1864358 3399141 2555568 6610518 3432791 3118691 2965270 1907013 2800239 2408394 2190389 1953934 3770368 1049826 1507666 1521989 1654438 764602 571724 2360682 1740265 1395980 2181698 3991785 3056477 3446697 2667283 2585245 4635709 1918893 1330605 2178211 2653159 1128888 1082266 2859687 1710836 1801542 1656010 1740370 3160541 4810499 3156060 2927791 5245041 4793506 3555777 1552613 2453804 1106202 4993894 3023568 2505368 2378095 2324050 2034006 Gly-Leu 872545 490340 405527 1637452 626682 694086 381727 450211 453367 570657 423851 619588 480458 543928 332919 519792 611047 878397 773353 733700 607886 426760 557526 801051 556347 657342 778391 596499 592512 667117 462244 438128 465363 604320 605372 309657 504985 879987 487166 439001 604835 562252 955358 567922 740132 567611 7205 822452 1293480 5495 591277 899387 138125 555279 537350 606190 493798 397620 556901 519012 172037 320933 531898 419989 374308 661012 109108 860944 534423 502480 404595 561045 282345 344060 911088 343768 439519 405158 310585 678001 4119 503583 841696 694056 492810 456357 11922 582349 437732 953608 1703448 619079 635375 569496 509174 Urea 83499174 16879596 77382137 61109317 40333013 11895940 39051227 19226110 45607404 18060980 73538673 28329598 16138377 56760473 34951309 60803465 26640112 79256555 32953033 144407771 30044182 24705026 29561012 17639401 15218154 38992290 84377865 29564979 50337996 241553640 50717439 101067176 16666773 29501916 12356581 14253528 27725951 16749197 23826071 47067719 44698166 22634008 16938587 32987417 21234224 72317126 22461752 35362615 37923855 53093621 23695859 28340572 25023108 47627073 43732801 38784373 25203974 43264868 36753561 30044402 17340258 31277410 35340429 46830692 27426127 23664058 35435396 16387612 26543428 30795783 47581196 31999937 36016574 18672097 12600480 24328822 11503681 11270663 38449910 27261859 51271437 50541115 35501688 28747331 23245936 72685088 64578719 22883796 24776072 8687640 15689186 32493510 29754518 36548321 36447695 4-Acetamidobutanoic acid 10840877 6529213 11841473 18842205 12644223 8271663 4943048 7000199 11357796 4727267 11762262 21304029 5690883 18650278 7641620 4373485 5213084 19076527 6501080 14254385 13061642 6780163 10844136 17541331 4611740 5597819 27988744 5999631 8701990 37070368 4180311 31791444 4567340 4777752 7737572 4975451 7629590 4794313 5716158 6566443 9609525 8191681 6546557 5703196 4844239 5679839 4090016 10127682 17490593 6491576 4538744 15652799 3735411 7068757 4859508 10009742 5662397 6354946 5901382 5305787 3779972 5091645 7386159 13380746 4511614 8971128 6446681 7865903 11177816 7234003 7544710 8747905 4206975 3443262 7988241 5014281 6009530 6224381 5832760 10620980 6980361 7015943 7137424 6344918 5500145 6414949 5901453 4412030 4517960 4268202 4257857 7643554 7344238 7332341 6143731 Methylcysteine 613896 1885750 2875942 581112 962936 707838 898182 2378783 2776355 1199873 616396 1443498 1438308 708206 606478 859345 25004 2539415 1225007 657897 1630717 1074796 473123 1773171 302904 1008354 743145 2652619 1955076 800381 2039349 1051768 3313693 1646273 483518 1376902 674825 1955920 1753227 1579889 529758 1636871 828274 3723077 1589198 1075069 4148844 4661677 1326481 2581873 2344104 1678041 1382859 939580 483206 1138965 1348864 2104548 1801116 2356638 1071602 1429409 1058870 936006 1846647 3697645 1845429 952115 980016 1528455 953925 2441891 1116821 889028 1173729 1293631 1375615 1385179 1895618 9615453 815063 3038008 3972770 6007786 3380061 1216584 684853 1667357 2501696 225049 554536 1419300 1424900 1442220 1230466 3-Methoxytyrosine 3568807 3494979 2856222 4295317 4703440 2839303 3583720 6026267 4520855 3618393 2303930 5419248 3955152 2980590 5608200 4012968 1826468 12267795 4560620 3962345 4815738 2729063 1577457 4100735 3533514 4470442 3799918 3239735 5526013 6049589 3631269 3907338 3786591 4058546 2159042 3079468 8470574 3026360 4298341 5038003 3628804 5189442 2918978 3815204 6143517 4584908 4583096 5688893 3644851 4965801 3191057 5253700 1670256 4558152 2563261 2277954 4495812 3562763 4060792 4250201 3156327 5012579 3515668 5403914 2969148 3757456 4798846 3921405 10775410 3060220 3774380 3003083 1706654 1832017 6362073 3972088 5778968 5805570 3687396 6084213 6171533 6048205 5007554 4439366 3453889 3486111 4010815 3047346 3175632 1540238 2958291 3960363 3610694 3966227 3358388 Phe-Trp 8926835 4853405 17968101 18622786 5993751 21905891 26184136 8668694 78508410 23941884 6550638 12635702 33853372 13152241 13037869 9525691 5451924 25694381 23716222 11252073 29117074 31543642 7473255 17223828 25226664 17673940 6957149 23113605 21347142 13687400 24041595 3007566 30462724 47399164 19310255 19053008 22128992 26837760 44515742 46935011 15405969 31836233 25454817 36983568 19085901 29226373 29836888 35465019 4868440 29269180 18344241 39214281 11041945 11978728 11714836 29910539 10255289 851893 44069175 23272712 26217258 31360664 73974626 49299913 34690328 30949067 40993852 40686233 60608984 33488152 51150232 54960976 21187560 21856416 38674470 18477641 33294397 25845213 43484140 47076254 47573584 42607652 55203355 44788441 53838974 55575387 22046337 37706121 23980832 18986193 12835917 27865824 27842309 26466885 23123011 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 2757051 2071347 4154345 1975482 1597969 609682 1510463 1547313 1576571 1402233 3525192 4603236 1977378 5304197 1620321 1465446 2261010 3694054 2854384 3734230 1759963 1314332 1085614 1769494 1764770 2594227 1531375 1723990 2001951 5886994 1480114 1742808 1679530 1899224 1477500 1514809 1995009 1610878 1743130 1690636 1424712 1886001 1122083 2022353 1327243 2508707 1837415 1990441 1565992 2402564 1579895 449889 2045100 1334623 1910225 1420965 1568157 1017735 1297164 1358394 1526130 1403040 1260610 1893829 2043612 2499656 2395321 1572024 1576389 1947101 2775006 1775494 2068884 2467472 2556286 1460545 1106325 1396062 2037513 739826 1671612 1623672 1363720 1552397 1307657 2429608 1314337 1090603 1738431 683571 1098908 1582326 1620743 1719037 1533307 Ile-Leu + Leu-Ile 1663242 1468939 2500294 22328631 6113262 5313083 1174123 3580911 3571382 2037364 1144417 1811584 6314699 2796292 2300845 1313612 4077306 6950713 3575318 2078804 2068639 5357670 901605 4398575 4115969 5730799 764979 5625050 3956623 1791097 5416574 443679 4176861 6650921 1885963 6481568 2826619 10172993 4375608 3299005 3793019 3398288 6403824 8486621 5915196 7241914 4172039 7303827 1724563 4764135 4259840 5465175 1837429 2091168 2923342 3103915 839049 209093 4213306 3735366 2042149 3302296 3166558 5260470 4675472 4845242 5994359 8133187 4203127 1824142 7103649 5760894 2394817 1704009 5585349 3063112 3687141 3073115 2258979 6964343 8260950 6023294 5912055 7965379 6715703 8079613 2748629 4927835 1191953 8860148 4301817 4553335 4504773 4716355 4034818 N-a-Acetyl-L-arginine 4496510 6942529 7254651 5924863 4823792 1385891 1020075 1474758 8662787 4642449 3657183 5892527 4289822 11418719 3163223 2505004 3139264 5352765 6182197 4548307 2454493 3227110 1613730 2455311 1451315 14272829 2671214 4082516 4860535 22246956 2707772 6372311 5585779 6631832 2601707 4081044 1462646 3961786 4912465 13585652 4394306 3413211 1573140 7617022 5117374 13361715 3379915 7148584 5293822 5612365 2984689 1490068 3215532 2898121 4826373 2645403 1893538 6031919 4717885 5806064 3463650 7447613 5239330 4203254 5609766 6875635 4597546 5778974 1988179 3833593 3342328 6341950 2666210 4729520 7234905 2506618 2370684 2681052 6595635 5462200 2723894 11230518 6202809 1222468 3704606 8749000 6505076 3451383 4815689 1938892 949242 5559146 5070897 5955708 6124978 2-Aminonicotinic acid 4528562 2345843 2333223 14044697 1433429 1892906 279424 2521349 18386752 1319517 8170697 1028236 3459136 243580 1864925 1610385 8880348 5946589 179991 2251242 1573951 2682111 866026 2268084 3222237 102837 961077 1935086 1576589 4639140 180753 1423721 149444 1250501 3020347 2373945 3063679 2199534 1792961 9065920 3175551 1053052 283193 2253190 3381964 1843384 1938173 19365612 1147251 2763068 2521878 3776565 2945218 1770190 3061266 1795280 1912273 1714272 7643628 1158443 2623965 2854437 4635027 7019789 2553571 2674738 2700337 3560568 3324011 1995488 3064562 1899128 2741626 3192352 4762725 3438362 5842470 4288712 4590235 6177310 3547172 2581662 3327435 3426575 4740306 8043234 3557576 9645316 10115591 3457268 3601321 4424524 4946781 5168837 5189206 Val-Ile + Leu-Val 1754389 1883325 1041232 2422474 1078459 845924 947030 696979 1848083 874988 756317 779162 1269414 456362 1600287 1205794 2685650 851044 1773344 2331416 955408 1706370 1118787 993707 979945 1482095 896465 1121833 832148 1111101 1128905 955218 1368004 1470481 1002847 695628 924820 2900074 1703606 1480812 4077077 1558598 12067833 2559040 1343567 1537338 1011330 1221244 4119290 1953315 987880 2758658 610301 754368 714637 875664 798366 140507 1697244 1088771 791568 1202734 2152311 1553183 1802989 1587721 1625160 1690699 1199095 1511356 1460378 1571703 559229 718243 1989691 1106550 1039698 1114793 1290052 2403164 2660590 2215544 1573572 2246847 2382459 2570669 783642 1320080 621247 2214836 1403873 1733235 1402576 1594680 1571333 Indole-3-carboxaldehyde 5948595 5084396 5463057 14112591 4782042 3304393 3616502 2548356 8626610 3442997 5545473 8206895 6362152 2993331 6464599 4298611 5427005 5901999 8612222 5224299 3437892 4775590 4019394 1814078 3073530 2554158 10910273 4339488 4062204 10877251 4474286 6034261 4559522 3571228 4145863 3859474 4472401 4607295 4970282 6283540 8983191 10502515 5639981 10428015 3219461 3268067 6747230 6703375 5664741 5090517 3975803 6925786 2243615 4504978 3553181 4560998 2636823 8277993 7162380 8189568 2581128 5981879 7633200 13496526 6533259 6607326 7130299 4733787 7770510 11336354 8329835 20327834 4089713 4207870 10231048 3859151 8202108 5663930 4687597 9386256 2796321 4747654 6535340 10662119 10889017 10059519 2463408 2500129 4120519 2401712 2425051 5716550 5560912 5906189 4827884 Spermidine 77150875 3594934 3729159 17247319 10543029 27279384 8730049 16463129 5113405 11613883 12853462 12666961 4346707 11385669 11411572 6496363 13488132 8597079 16231987 9927364 5788897 7263588 5374362 7095872 13142016 4446184 7586455 6474855 10748687 9942832 5656939 6872885 3883112 2913204 36388309 3868571 9623146 10237627 2081870 764336 9852022 9292254 6013431 22722722 7772500 7905155 3407788 4246304 21542675 3273949 6261140 7626729 1438749 4050151 7538865 5911511 12616476 10909495 1034626 5909597 1467341 1323920 677699 2312212 1815229 4547476 1273000 2676276 11267496 1597161 3829208 3394088 2918080 1837560 4283129 2242968 1049049 720470 2105983 2836101 4286529 2059256 893132 1705140 2690606 3593979 2231751 2444067 20190233 24469397 29557719 11304615 12312105 12954017 11991116 Valerylcarnitine(AcCa(5:0) 149465018 111295185 106303765 182665747 74034735 48605400 88167413 30019904 182702109 54054760 124553850 73207509 69338799 56717873 96496090 99629652 68506749 28935638 157418900 88141085 30531256 57939517 99486045 82571608 61306951 114969471 138368884 80243331 78234233 168365898 74420040 174374526 87884684 95582288 40607572 79378223 70501233 55909915 63068830 128508779 318076009 83376251 97601710 50011474 22520660 98713931 63885279 64809691 64941646 80971841 62806986 81833032 50519549 86968118 88739451 105359562 23017087 37065029 61937036 84156623 50571529 58417259 107642951 67199724 65721393 116513318 40303107 71481587 94517736 169165613 77095692 128106470 60588862 72763214 146144242 53867513 48543829 48164971 99570047 196898511 175559207 128509041 101273980 128017895 122941786 207466179 75992842 36008208 63442023 34092757 31968878 83898947 80742870 77211007 71818505 N,N,N-trimethyl-5-aminovaleric acid 196166120 103201365 92889650 196038964 351520118 113634841 158124029 155594406 744411689 290379640 64395953 182948805 215995636 98565168 203411551 46330944 101373881 481642893 228710676 84514508 155681186 250157538 65754597 377945519 150803830 157643890 185903653 223800688 346226223 998134460 206355546 540009819 188831307 519895848 152776698 229227384 231789549 251165733 125841777 292250273 192264333 163573317 234678345 189210322 141117709 516561838 192047870 335505971 36400567 242527240 239816123 326454633 129455093 501567675 85005885 349420215 216005698 294781158 281822222 204846120 189573508 284104678 307790105 487552546 536796029 475314524 237896331 243094200 564851647 323266112 259848257 166673777 152539328 268275541 309174975 396100354 431395138 163018380 247021483 263921823 599054976 394073092 322260762 418851297 376654745 350276493 377435009 35951481 163135025 98138660 160388862 260065335 237864693 258295622 245507013 Uridine+Pseudouridine 33522477 15525723 19319388 20125003 23773437 19582562 12385187 17989507 27193766 14493602 17528605 27764107 14362878 22928461 17697625 12512749 15436376 29147376 25965436 23942920 14201526 10792167 12375500 15787228 11964900 11082230 23766128 17756718 20005170 77557830 13388970 15477902 14122234 17868674 20217856 14173564 22534025 11100218 16586444 30708103 9972962 17644128 12431050 22666853 21463290 20537908 14058456 16708471 16413809 16169134 16028469 12653430 10121356 14805193 14754971 16832025 21700265 11273432 16359295 13086623 10268043 12319206 20105595 21985624 14119345 18261893 16677014 13605359 19837160 25748969 14759289 17938187 11497585 17255444 18587766 9909167 11673208 15909215 19068806 20885592 13259744 14980704 18163192 15378621 14474057 12425288 9079854 10968944 13492142 13215703 16031302 13771795 14282608 14669338 12361498 Ser-Leu 759712 666232 795800 28156763 3393253 2419819 1050843 1148778 1805404 2980039 2280242 4652538 1822488 2651620 1145396 2823105 1140112 2583428 4782928 2515667 1955414 1722579 1814630 1438742 3771572 3382424 430075 1455859 4484589 1748922 1419834 1132159 1972969 1201915 1696727 6170011 972391 6720650 3853003 1347544 917868 3420007 8812675 1333170 1472079 1636001 2445442 2071687 5397891 1066011 798980 1907519 624647 1919607 1373430 1404637 1362466 542167 743406 833326 1596186 1106731 1388762 880451 1373731 895036 804608 1054372 1447694 437872 929702 1405017 694483 315911 1366922 1326193 911232 553857 784922 3451233 3669601 1435042 1612967 2623840 1435257 1231073 1130315 3562079 457567 1550063 810435 2076821 2107693 2071743 1837936 N-Hexosyl Valine 33193137 39831050 30593731 29055481 44230242 21268124 26436476 6152392 23676896 15343789 11915114 11628044 11437988 8917487 10274404 17986677 19882951 6201301 43096761 41096843 12037079 30444491 21169167 16924026 13578747 24400872 35252524 28142025 4755025 36703528 13355056 34941581 15096889 25356418 7557021 21962514 16480949 32493143 19520559 45023253 216722164 25837806 24230608 12531076 7986719 16446262 12636814 22742358 8912701 34782541 15108105 63457560 14982719 13996387 17651172 26054184 30414641 15399479 31260532 16841420 32762560 18034970 30746942 16106586 13005339 32383768 21235772 20975584 15482481 21476599 17365534 25838401 6395353 75506899 31686345 10222068 13765806 35666921 37026004 71764704 23078031 21205527 20372008 28062606 40834676 34569916 4237306 1510960 6479378 6536491 2592938 13801574 13539268 11872458 12187593 gamma-Glu-Tyr 6300174 16742343 7397090 8368789 15066634 5221951 7533628 4572574 9457733 9337982 5764324 14081814 5167381 7247789 7821769 9145405 3748939 5026810 18976268 4952177 4234185 5638123 5340116 3091637 6522197 18577529 7972641 6981936 9023079 14619719 2849178 23136990 6044774 7411591 8093360 7972023 8506575 3983693 5177843 7494458 5645271 5347107 4910876 8559523 5875444 9584434 5508387 8317486 11028518 11750082 4882028 6405577 2850078 12725477 9603557 5379295 7459163 12811146 6317840 5702628 3680806 5262627 7160959 10373206 7331281 9012091 7869626 6144327 22132636 8872151 6911497 15891320 3162932 6395025 12592599 5432613 4453922 6718312 7633849 14657806 10623791 11421260 9869956 8363478 11036158 12841092 4284474 3780722 5034684 2702338 3844809 7640845 7788081 7440902 6688285 Indoleacetic acid 30160418 24211372 71441223 55775690 279588029 14437346 20243999 33365062 78080644 34603991 20808715 88372929 18090022 8623965 12998257 93039041 11739851 63919391 40980747 19843281 63576414 22828844 26391286 22970960 18837728 51937981 52585692 55407015 83722901 68384025 45829931 41386466 28785924 21937759 53654362 18300517 12187607 85787926 27349887 34110006 56118402 52217725 24543757 64290093 28216668 17685138 118797899 82759542 12607608 48197824 34986481 15162947 22196862 30935203 22925448 24371801 5426298 31474973 40610998 26181109 54235103 28991918 33762706 65964673 31986502 37017271 41410315 111509775 103456569 49286929 49725753 97514974 9768634 19696901 52805325 27594309 56207795 40259095 65501203 59942787 52795163 61231217 65221029 55811740 42017688 28662764 61888194 50331546 69224096 18629202 26793334 46485788 47074728 44830779 40486298 Adenosine 2827935 781935 1986980 1750806 931996 1478969 880862 1574537 2103256 1292820 1423293 1194135 2217023 1234211 2418607 2461173 2296988 2847577 2040685 2452315 1187597 3031025 1314469 2247458 2107206 1194702 2010158 2182277 930576 1398593 1504254 1337342 1599236 1174418 1939729 1991703 563553 2447436 1964625 3634604 6485052 1643603 1289771 2583001 1675947 1121544 2297437 2968080 3362172 3663341 1927056 2590921 1808122 1002429 973893 1403814 1573485 1399506 2548405 2897265 1518126 1929435 2732731 2786530 3109430 1856648 1596109 1850378 2059006 1606675 1903434 1958340 2193693 1237518 2888288 3263283 2611850 1298598 2000621 1246741 3306638 1907046 1524476 1469054 2677928 3205204 2128943 2760069 5184383 2206756 2525803 2533511 2210312 2371385 2161607 gamma-Glu-Met 14871573 38277954 10468405 17095688 27127249 8086900 9568811 3861565 13569927 16003245 13205364 28228852 7072078 14045897 8151450 15888101 5488295 3932239 35778130 7880965 6694083 8409980 8264582 12539033 10033277 41695352 7245992 11638494 11652132 26372986 4183644 52486733 6148757 7648003 12806690 12251840 4966233 4863724 6362963 7249511 61278025 7658280 7090308 10349565 7165248 9658157 8214137 7980489 14025565 14182054 5119939 10073020 3906649 17944379 11323258 7772968 5555973 21716641 9503529 7947185 3701280 5384417 8564358 7117112 5623367 9338249 6112607 9030596 7858923 12581410 4802248 9810675 2263068 8029538 15234205 8655372 5778267 9190514 6425294 17806520 9948764 14421173 12052522 10460673 9769491 12152171 5865614 4846239 5353145 4008990 3939902 9618654 9385706 9886788 8540241 LysoPE(16:0p/0:0) 8539378 7576517 8226210 7938979 8632522 14201893 4932058 29205125 18522185 9036999 2613699 7514193 14614779 8334030 6959132 5726939 7361335 21221630 6872097 4014142 8187726 12991752 6384733 8083514 5208706 7863322 7835123 12982828 14010032 5606630 16178368 6529949 14069647 18932678 21276308 11969639 11290716 20855753 13437319 11865569 4901418 11053881 5482134 20800223 9098536 17432200 17629382 23091438 5753901 10940089 16225288 9351523 6981279 7627777 7580309 8309267 7110121 5222977 14288621 15367434 8221272 8547264 11110506 13972039 17182692 12618051 15178515 19359166 23230832 17664394 17997874 16661875 9232112 10693559 17040099 19410755 16571812 15203585 22689059 15825029 17796240 16369318 13781833 13533663 14624733 15964499 30897245 16622003 22726259 45292017 31368645 26174682 24456873 25798658 25607034 gamma-Glu-Ala 18609348 47351026 19466611 36303385 61800026 10406178 10057568 8209582 16382612 22008881 12489368 32481893 12825805 23439105 11263623 17633613 7517942 7008147 60074095 17208852 5066747 10298323 8221650 16613745 13930154 57487125 19009145 19857934 14633603 44779243 5486726 39622517 15167867 19081972 14363417 17850673 8865972 7280928 8640586 27294649 6003232 9833868 10479429 20902680 12001420 12627541 11671307 9268467 23938302 30917138 9755143 13358894 12650627 24693158 16142108 14637639 14478079 93768573 13163294 9606617 10647709 14380855 24737669 16726321 10857946 21318269 13238910 17486269 19583369 22693988 11509731 16207683 9144101 21629578 26722394 10907183 12086884 22339770 16588043 25549735 17588121 18504551 19001946 15459600 15769112 16873907 10590028 16590990 10206983 6325209 6366309 15972865 15563128 16666553 14031381 Porphobilinogen 2312460 1991600 4372357 2379254 4109560 1233885 1540248 2131521 3028893 1907133 2041115 4694450 1552043 2010212 1702220 1497683 1361930 7400311 1937828 2822373 1450095 1062298 1468961 1548860 1135180 1212763 2869596 2531420 3942333 8496531 1506433 2054575 1374678 2044739 1868515 1253076 2085108 2165260 1824830 2529970 1404968 1709631 901600 2638273 2551436 3748892 4020074 3249357 1950647 3881347 1264476 1278177 4860428 1945278 910761 1471776 1764552 1403733 2332287 6459925 12436179 2331315 5963652 3982582 3587100 7237932 3184339 1647463 8620246 1967704 2418586 19118271 3213119 2330241 2931738 2168975 2900831 1983673 2552337 9798629 4186794 4140542 9832753 9157268 5704603 3747326 18771726 7803321 1558458 1092732 1481390 3351988 3352369 3387415 2982330 Gly-Phe 42107014 52105585 8894739 50037049 46913207 31230920 26396939 14408064 23796074 33478115 13310925 31987240 22912988 27217435 22061383 70316814 6513353 23347589 75477130 19139151 32498905 34168581 69894914 27895858 64487059 27007301 26831069 80103739 29044340 56118202 28880595 36313876 21758536 30118303 80142070 35313023 21428138 39200230 36199813 22181199 19243114 4536268 39256512 22395877 31256438 35180933 39601710 17558928 56133972 31132949 20485564 52818569 8550571 86920132 22003174 32297487 113267002 23264903 44779810 18047855 22300739 38710287 75737355 35116423 46819381 41116843 21703150 48497532 22479192 23252134 33390299 25501425 11144019 22231975 47195463 33375002 33795048 19241242 43983467 37522586 59693521 54767303 39012854 40065989 41394673 16690272 20584210 24668558 38379875 29636115 25914646 34710716 34078611 34771973 30844206 Trimethylamine N-oxide 48064768 50103178 139549530 72443698 218154148 26390977 49487884 442705656 49264884 29072929 30828453 329874498 73201553 98267206 4712614 299504938 10730496 605257354 26931475 184442058 104469112 22817722 28107605 32202324 15367019 8111952 91771903 72465110 53087791 61446224 35244936 43459240 77265733 84193978 2949431 16162167 60948475 54790004 48146203 94626229 83532982 50872371 35968843 136238767 56267903 284292235 49989751 273371382 16463801 60999391 72408462 11582771 82696173 43995993 5432643 80377107 206230289 10718337 67605764 74355405 66913512 15422122 49175703 197159573 50813530 133298451 5850882 90473417 46313775 47723258 57236568 63032411 33558085 11217198 64976575 204251153 46355384 38861713 74579397 145230485 103326770 214268102 225242572 236587442 182584771 36287849 78793832 24281633 83246911 42099644 71600229 89101039 86655703 79500171 91106453 Leu-Gly 1201257 594368 966334 5531176 1309404 1846901 1768115 1263193 1978129 1233061 1404110 1753103 1912785 1329257 1601165 1871544 2172903 3369131 1268043 2045367 2868382 1522505 3562 1595434 1557899 1769195 761305 1754458 1588819 1472751 1872386 908247 1943089 3775982 1695842 2190599 2066961 3836920 4638496 2006729 1054885 1935600 5043806 1784211 1923253 2002299 1098531 1948895 1532427 707300 2059606 3285238 443897 1707180 988880 2813276 1097412 339625 1945676 1519817 1998666 2520651 2505449 8493 2874903 1304893 1213512 2653208 3634 892847 2164433 1778748 1378472 677506 1847810 2274218 1668520 1054685 1115094 2945395 3318657 1434176 1917151 4913173 1901391 1155194 635700 1510882 789265 2300727 1623225 1921390 1898502 2028264 1771063 Ile-Val 1337964 3539264 20101959 8958711 7951152 5849167 13415221 1814931 17953694 11047345 3070506 11811325 26911488 7052034 19228477 2702195 14170028 13148426 5519555 5306038 5026892 11748554 1700709 4824731 8685379 7787881 1096776 14611587 6824056 7349410 22697791 664810 23982769 14215142 2320203 15414512 24359550 32869527 26114162 34456284 34776000 28039002 10186802 39080203 12383459 6523774 21622709 17340424 1908265 34459429 6796353 11870284 25289062 1796025 3316148 6017852 2335104 442221 31757537 16197278 14571069 22719281 57925465 35516025 29772619 10307898 19862527 23054913 16983270 1942334 13698083 8626729 6643129 3334023 14958974 15371665 25920101 11668783 17104645 24214745 52639691 41197504 40469734 61063881 44423478 53372965 29642759 18369815 15216942 5318482 1883177 17009875 16823702 17163792 15672274 Trp-Glu 4149338 252335 318276 6376620 1972071 3939685 1898443 2161567 2128248 3221844 2174183 2192266 1324955 1234808 697250 2654922 889229 2613844 2763690 712513 3960311 1613995 1471782 1927979 2321810 1512318 2273798 1656526 2000457 1943260 1923525 3218648 3124003 4989392 4847309 6728329 2163513 4602108 3943018 781572 32893 783247 2008052 581255 3724891 5564965 912436 1018102 3423350 18247 2967504 2589711 162794 3936302 2461568 2436984 2421934 1011870 754504 1244935 1799898 5744 1351468 71819 869587 3101947 330598 1843013 2830166 3335644 1855607 3019417 1321763 1842387 1874990 1108622 797849 16701 1547906 1609903 850502 335324 878701 2613724 27749 388571 347502 1129819 873979 4456938 4636822 2368421 2033247 2127091 2116978 Theobromine 355997 228422 198617 5752116 169944588 1075545 361960 290123 821904 251791 178542 76289158 6152363 5190325 8119889 337287 173803 46585977 50478779 823144 184197 1026436 292010 62600723 264135 470511 134617253 1152351 275973 9058968 22433276 1866015 68065037 476097 282039 1356455 90067802 3405257 2557033 513774 26226098 336662 396234 199674088 173803 1449050 253282776 72569147 1566639 13078493 1867615 2964660 3901695 595553 2684133 290590 1021988 95207825 571326201 5152648 55254798 62160069 153943066 166353995 6085776 41862800 23553990 21662794 212727298 21200447 80252682 2128829 5168437 6895810 37267820 230538600 304530783 11664837 55568356 59251559 257018645 31465619 86491234 9726032 355975 21527060 10484752 38174333 41345722 227603 134767083 40171899 40462601 39289736 35488855 1-Methylinosine 35922358 13330379 35746544 35390248 34690100 12862974 15532439 13320009 22756874 12630371 32011314 51147356 12628261 37661450 17888810 14978465 18695115 38768914 22661810 44429855 18953235 9490083 13099518 13839809 13442176 11243775 38304608 12707778 38424448 107403394 9868525 34441475 8891490 14275917 16829262 10290580 30535696 11172882 9399721 17873030 18566277 19296926 10378909 17357135 15587015 14881788 10678219 19904515 21758480 18569609 8034106 10450533 6965480 17333580 12270179 19024099 14904694 17380487 11557054 6803008 8098593 8468150 13635031 20480845 9939620 12712639 16334734 12344472 24251126 16925415 15554659 13550604 6790797 11433546 20132133 11616374 10086353 11962385 11144933 24335773 14111427 12042759 15981015 14175466 12336941 11960738 8626589 7643975 12144124 7010788 10348494 15689136 14968501 14305016 13939748 Tiglylcarnitine(AcCa(5:1) 22829937 4937206 5582421 8614737 9971210 5655279 11850693 5626593 12800426 2392082 11562383 12505671 4544945 10726229 11278695 16905408 6477197 10334639 20050614 29443182 5727407 5629289 3906131 5323357 3562445 19833440 6558357 3950506 6328719 36739771 7665776 32520460 6147058 6334049 11171382 4367931 11174693 4321740 8265699 7577254 13645970 10553040 3671823 6218368 2582150 13855314 4116622 10282100 11528352 11088016 6151766 7714993 4569170 4157893 12228715 7336862 3084142 4513193 9099927 7207499 4578179 3757921 9699852 16569704 9919134 8142778 6035874 3578188 5261656 20038399 21389025 10768932 5477036 4163225 8190887 3696670 4090333 4871539 15682472 14004781 17171590 14642287 11173016 10951452 7846407 13412391 13367008 2708742 7861696 5519054 6393126 7997872 8164279 7787389 7093620 Isovalerylcarnitine(AcCa(iso5:0) 83027819 31929421 87861861 53864986 52174894 16863603 36972528 19083872 65533974 27575066 67073088 47953012 24539701 42399584 37118785 48039592 44438329 53121650 116621897 43650112 26184724 25536584 20000144 40640401 27304437 47264899 54356603 37595501 42745321 97700415 29265416 108237120 29528822 40203234 34578489 23663350 73249548 24832193 31436339 55624113 161683465 44199327 20645375 50292628 19629865 53735374 49363117 36963010 22973454 55195163 26620414 21020134 16544755 26111988 23184934 25951564 11756890 15530271 34146524 34661651 30136904 36764534 46902859 39955391 37352248 64956487 29208993 29564734 68425780 111724753 49215522 90117823 39597888 36336742 52860067 34003136 31959669 25917273 48156341 72839380 126644228 71699057 53744305 48957696 63504442 87935551 38581418 19689558 39023748 22798997 32497595 43947439 43152010 42343489 38683188 2-Aminooctanoic acid 7014632 15797075 4686714 4260367 8612571 18120845 28416082 24411844 37568463 10388011 3547592 8744768 13794938 1088369 8822860 6297426 1914680 34918116 14427684 4868791 8203154 10421571 2012200 9580164 5056258 5026840 4611718 9138233 4405377 17766243 40645005 3115419 22898842 9246547 12853110 6830828 16472057 13580185 27444804 5856853 3537521 24814999 3947961 20969826 8872177 8911855 37923720 25368260 3544004 27057097 37001658 4772726 20297253 4424782 5374150 3856613 10925298 9557661 17341281 15128884 12734688 14738473 14946195 42625373 10193421 14642005 22913103 6613259 55657733 13599644 24077271 43831632 47649502 14843559 29577994 19480511 33778092 26058499 15998189 35181495 45649255 16916230 26734618 11738473 10061861 20910073 14398784 16197427 21349496 5402936 27299491 18138985 17619072 17853117 16060114 Phe-Glu 6307820 3202403 2559713 23029058 8512072 4273952 2682213 2083229 1827155 2245384 3013525 6184403 2458084 4026234 2734168 9437453 929574 2630822 11265765 3399520 2729619 4421485 5256473 3287164 9218215 4342253 2661587 10514554 5727982 9094346 2662418 6768326 1545461 3066822 4827646 6468795 5308433 2695111 1802408 2279383 746706 1379269 2168044 1637835 2353466 3865473 1137492 2049718 2373591 1166148 3250505 20049810 318451 3238249 3851900 3146997 4661890 1487746 4433162 2423354 1563514 2985807 9570498 3627997 2512494 8404804 3153895 2719077 3635720 10109299 4031019 9454849 2319198 6456555 9740232 1944330 2947718 2809436 3692589 2902639 1976348 4171083 2430545 4192152 4968337 1870056 636091 1344763 9245470 6227885 9283531 4568284 4402643 4547858 4110580 Ile-Phe 511882 246568 528932 2380450 423591 996478 291170 560760 900324 419354 283713 354097 1180101 271063 504100 245866 499945 1572871 635514 527193 495805 1125062 175242 826030 744804 1254367 136345 1112869 652125 28595 1289084 251520722 1005117 1199774 387363 913721 754623 2281616 1089055 1015525 1424046 881845 1626259 1897843 1191421 1279525 1229706 1672231 257360 1660127 730494 452280 428410 295435 386618 543725 216371 46525 1004105 1143676 490436 908506 894481 1393165 1213383 720812 1053343 1338147 815239 21373 926112 27402 376093 281339 1154297 749765 643532 583717 534870 2289145 3540578 1341499 1796629 2006450 1969897 2102116 772415 1370149 17366 1625488 482864 1079655 1028082 1078281 958055 Methionine sulfoxide 11159516 10033102 8425115 10558782 6374956 14615323 3973392 5901374 3243294 10288801 12386565 7349648 3423794 4108236 5945440 8897855 6663109 5364502 7966499 10047069 9951225 5271308 9607117 8500917 7978061 15898993 2266710 3201651 7893161 7867332 5883344 9476559 5947913 6819258 15540061 8224003 5644045 7755967 5972044 5910406 34022614 8459729 7467263 10278628 7367468 6488789 9086911 9296780 10800157 5956156 6067819 6109078 2448562 9626405 9933694 7323157 5344966 9318096 9015245 7889463 5478029 5752791 5767727 5283104 4979486 5066214 2768533 9385410 8065212 4359194 7345386 9466194 1577499 3741539 12004132 7695117 6508486 9771966 6592981 7871031 7297508 10225768 7862854 7370895 8522217 6565585 8433424 10228473 6511268 9212674 6446955 6915861 6744322 6772839 6146725 Asp-Ile 15864034 2151414 5049707 36777525 8200040 8662568 2331317 7140823 4968903 2478872 3026061 5040066 3511815 4902396 3853823 3485248 3100919 19912627 6373257 7913209 3750953 3896778 2626862 4092426 4751853 3977785 9781122 4923112 4270005 7343981 10277630 3088448 2916216 7182672 9282419 3050667 3433572 5498756 3854755 3110100 2276964 2687006 4791916 5114686 5710250 7616460 3820036 8888384 3655236 7719332 6025810 6015366 1712072 4583361 4898397 3169355 4010765 1296734 4924403 7531343 1994838 6837943 6837463 5945145 6302651 4740181 3736488 5468245 8039143 5642505 7883949 8290399 4283392 4001769 4791797 3038449 3235214 3645448 2924117 6139242 7138318 6652543 4881574 4149952 3691320 101460569 7574395 3297977 6970973 10114541 13799696 7686641 7635414 7621423 6931878 2-Aminoheptanoic acid 5816735 18200228 18324723 6204145 19112504 4061794 5601420 23071486 21227547 17165671 5621440 22419349 8566148 4527141 8322269 10203104 1840528 16855401 20802282 9382266 5033283 5096346 2296989 8069201 5070550 1345162 8637251 11666884 16568064 9411675 10156113 2981070 8547197 12603552 2051592 6404408 16230812 9738111 25155686 11349147 4431441 10307557 3307552 13793696 17539308 12373352 14939669 22696411 4399946 8256331 13754876 5448256 6707462 7669280 1142576 6976167 14414509 10145358 9872199 11266196 5893212 13244496 13809215 19251529 7382911 16989147 9651825 14962093 31507008 12060747 12444770 22827068 19693687 10327936 22784752 5086457 8475584 11988117 12644384 47751961 11901108 11421868 11553498 7325330 7600270 10839146 7877230 25287761 16362618 2074696 9896767 11995620 12076076 11629936 11305378 Tryptophan betaine 1640155640 73008342 57461879 121394177 171941702 58654631 145528537 274341989 809100042 318713015 480197673 326932207 90923761 14240737 89490977 83391945 58034636 218421009 115372444 292632269 499611148 154280826 317029193 50324586 69578360 869455070 245556709 37387054 23927207 282280374 221785672 342387830 65739330 255363051 109946587 177081606 609032540 136608087 295239146 146081764 258104203 755990921 409091800 164091923 28575536 150025180 166555388 108235445 334090442 39667089 227254671 281464240 351133070 78531781 35478944 22107823 24895141 100097205 251949764 1055483078 121687497 64273389 89372492 71743959 270383444 227388603 313773739 172295529 245208809 722644285 236882260 422979258 82019856 113596448 259641173 54232649 179204394 177918746 68933126 148042563 463255987 298009949 617361533 216252455 249445251 318162859 106365505 1443754542 31786283 89273281 242401067 306030427 310440154 301453993 272073068 Pyroglutamine 178941861 86531054 164124589 93063370 53395132 62503057 95734575 28109972 143672834 100440507 28075719 103646956 71389618 169656860 43176228 24521542 42127401 124170409 50178481 188549997 71667973 29458552 60075031 98788844 68723898 78797555 69348413 47668273 33486558 209593985 21309926 68554128 30231460 30070186 13022689 18072817 80868749 14643881 21235764 49583453 36568801 92297148 22650399 81325398 58112220 39754591 91052738 71621915 22952556 60767756 17204804 12444849 45518547 21304007 142503773 10167316 12299936 45069082 25286787 15894075 17922913 18087034 12749109 99623546 17398133 68256248 156272416 18742760 28561998 60087064 30103557 71625425 15081215 31767919 103187971 34604815 29928164 40540302 51970974 101037686 21645785 32837967 106826977 32908479 33883221 46421943 35064110 27062304 15169003 9235569 30882674 51091688 49171760 54598301 49904738 gamma-Glu-Leu 77438364 128031488 50354473 66725803 125258655 27863502 46767979 27762221 74849326 60371427 37081954 94218942 33746095 50680373 81544987 77886743 26216008 29247709 176421375 66270722 24513535 34859053 38536471 25450825 54068008 42879991 37363753 58278642 43376033 190768556 23370952 106672659 29096240 42073289 49267735 68905937 39941711 34598741 28330388 39887686 141952291 56859901 42738631 46473739 28545961 46664336 47125574 32669417 45698614 65311818 28691911 52637396 22630464 73834035 59786913 35755879 53484166 40926523 46480702 35573774 20031936 26007042 60936818 42728262 31327572 48396082 41825542 37225619 46350438 64854640 31072596 71662038 18635754 37086156 74021649 36976662 22166615 33880394 48791827 84066294 73400346 64139427 62462392 59321656 62615175 97524485 26274889 17774409 25765752 18362027 25008704 49182117 51137857 50275267 45564211 Leu-Phe 178543080 248719882 54802998 269015519 397555030 207072706 34504239 95095293 45072531 122856323 89738513 174821105 109140647 139659145 71078003 203859362 378464162 34447022 426938855 439997907 46685589 85404031 105056707 132743513 376912458 98420451 81119856 358377619 140786221 503676843 96632948 251520722 74713969 96687594 270290136 312143572 70000785 90216750 68413459 68816277 22451754 34876633 1003633618 59569657 121539616 97989556 41213470 56231336 120267212 36926542 82409758 281638490 7870753 232622324 83782229 66694600 368895226 23377760 118237366 116021188 55345464 63247379 148851344 57131005 40561147 149451196 93421919 148521437 136355455 100876570 111228882 165206783 60525620 147597934 167013001 48951993 65031384 66611727 79215647 89399261 76301226 86094003 61533649 138471008 105864071 46005330 30817088 58804886 83138921 117087253 93382248 130681264 130170950 127325642 118421071 2-Amino-5-methylhexanoic acid 5536691 5235950 4193177 4155473 7383817 36354472 3206811 8856218 9558876 8866276 1630382 9639023 4288641 2338065 4913633 2384774 2597305 3919837 4145731 3177665 4208087 3792222 2316941 28909704 1558193 1490760 7394641 4477393 8332860 4367590 2807991 2981070 5507647 4023240 26032743 2488503 6327974 3566139 7291285 9383453 2727778 7258724 5819551 7280963 4186663 5392004 7281732 5786010 10497183 5207110 2996239 5448256 3328889 4418700 2580116 3597273 3208492 3448692 4771149 5948446 2406021 4233618 5571876 5682653 2838694 7013773 7883116 7562367 8760973 5947146 4958351 11696315 2390353 2549041 8829728 2598602 3675019 7218622 3105906 18688427 5070325 6994208 9928716 20961177 9041221 8660587 4228938 13933203 6301076 1714349 3634434 6028479 6319442 5978862 6187831 Leu-Pro 5858494 734510 1174306 18715860 4626701 4181080 2526130 988200 922120 793135 3919000 2273498 1201788 2284640 5131691 2843861 4040127 1391134 2768172 17080839 1611129 1584641 3442928 2740505 2344409 4881622 6610755 1910115 1418206 3004455 649823 8276961 555792 1522188 5241872 1166705 1849698 1076067 84839 1028557 4943305 846844 7191602 2410370 1968335 1654614 828796 1629877 2970827 87127 1201616 4007222 69579 2648850 602592 4103178 4026261 343858 1768032 1162529 462108 731449 2579934 1283176 1143630 2917170 1028840 2204302 2097910 2454010 943073 1465559 629775 1413593 2389510 543001 616557 1351124 854598 1881113 1898708 1291309 1198841 1832973 842336 1822069 638610 594198 785649 2639306 2380971 2759564 2742474 2822331 2566553 Theophylline 1123336 153298 149924 525977159 602740759 3106165 72122 172208 1489969 197634 34860 453965137 6247399 5057681 15487750 558422 58755 151510543 258403027 1717850 97658 1561301 608194 77087388 390166 641531 30907399 1826308 470601 25545146 78637052 13189536 6443901 845217 580287 5599405 229745681 25296612 5723295 1577424 109706695 712941 587994 16649362 767421 4180124 256798456 411698224 3130759 31683205 3296071 9481822 15086792 1054770 582603 71987 868199 147330729 885486037 19358067 377971247 413531136 1128695712 667488555 54401333 78546609 262110827 2480561 625752010 162958556 394165658 7131979 10602247 25663649 166832565 596838745 2284223492 81485013 257315868 239974737 1369853135 154119713 371169824 41489068 983358 104802322 38605866 34001207 222273987 53328 75750646 156086853 157018797 153170767 144338241 Phe-Gly 2498742 593878 927149 1183598 706195 911504 682734 1205737 1501587 857613 704520 1033386 1281099 782996 1157340 1212416 887512 1521328 1450681 1765487 993435 1699210 1161950 1217805 1062236 852983 1570814 2499350 1063310 1285588 1426234 663897 988998 1968867 1401862 941941 959494 1845796 1440215 1433638 998171 1212925 1805369 1606310 1365233 1649107 856589 1353753 1204450 1090153 1978704 2785844 420972 1321916 697149 1694121 996304 452688 2581824 1310446 817802 1874602 2090885 2159042 1899179 1658010 1263438 2403091 2131279 1311204 1622322 1845500 824682 1135053 2150783 1339140 1698232 1906164 780250 1481944 2213807 2209287 1901227 2688953 1912802 1258484 1088066 1012068 1323355 2870584 1851499 1485638 1567845 1480947 1374366 L-Kynurenine 194622250 117804722 182556134 212668323 202514120 110160980 151414325 131653811 130106781 127838466 164458130 257228905 98240915 148047742 188540265 162504611 160073286 245446670 195886862 195614638 134779296 61135896 90019283 219413822 80025787 79512632 336858080 124048266 184617159 365610276 81273949 255554350 108079614 180316005 125183217 128629593 192934523 104486271 121173707 180625943 326759022 153302591 87551111 181464590 119800369 124947489 128745559 143652904 127880910 165854951 89051180 87797236 54398389 142912718 102181030 119226840 68789363 158023959 131285987 70400794 98239795 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1035799730 1145342651 1639321553 1361862863 1234425283 1413544429 1300541572 1575880748 1618012071 1638948520 1139179564 1393784476 876938075 1230251567 1903383656 928798995 1174292292 1776918436 1479044599 1699160859 1282202935 1466871217 1576796322 1274597929 1402289660 1413659262 1641002656 1443757325 1397632409 1835678810 1389547845 1529703083 1458042437 1388473897 1521153286 Betaine 3961544589 2752285792 2044813461 3238302456 2664139706 3133748877 2641547515 1787665044 3895971279 2641615282 1931877161 2541592009 2234129674 1520364909 3110606505 2579181581 2205556898 2025561401 3545551531 2688380762 1995997854 2242832275 2197233707 2405776301 2871518624 2356637956 3105513960 2872491793 2457061596 2814904642 2427710087 2618545595 3088871562 2673280530 2949290179 3318473593 3417120000 3060914559 2239651301 3066301646 3894889334 2878070654 2855943089 2300044412 2583883854 2958577091 3072693966 2651103290 2782693189 3374006980 2568320932 3641422359 2098372154 2330725845 3152392547 1830189855 2485292057 1996429301 3204893859 3425096316 2062636172 2983636167 2747033199 2922215596 2455381295 3113416479 2913194678 2709885537 3188273523 2802950041 2492235254 2872679179 1595545370 2156686312 3848835917 1908087428 2180854136 3106984425 3083317160 3444479127 2748883862 3864016364 3764849928 2967770306 3078173681 3293686358 3030432315 2394365987 2468233730 2187542166 2297543644 2619475633 2502851816 2760033280 2463541059 Spermine 10761458 694029 628237 4103272 2266387 4747232 1566054 1791978 977279 1899343 1991091 1088511 771456 1499207 1539679 1372996 3065489 1491552 2542733 2321123 2189729 1501500 2407733 1050652 2200140 1649287 2713662 1010810 2026363 1242655 669135 2732843 2082348 327290 7802101 858443 1377343 1553423 775719 433350 1631783 395469 1987945 1164543 2072251 2279277 449764 531260 8711942 306857 1601215 6714874 115337 1041007 1651176 1185454 2908685 3647313 637931 2638173 234735 374237 462277 522639 371154 1307848 320821 1312209 1549358 1313363 629086 1098402 358809 436339 3100355 272424 224241 330725 1273978 308427 445764 400271 245670 336368 454160 636108 335256 864770 32161658 13862709 36283838 3714304 3746737 3683635 3686584 7-Methylguanine 56804482 44555118 65771482 64844932 73878262 49443664 35805262 37472136 53561166 47518063 56734372 95269388 37501051 41089069 39114370 62634701 53097533 71048335 65452135 78020056 37574014 21410848 46575803 20081049 29199761 26261731 76379617 33052233 97945178 89651932 33174173 54860675 34784945 40085036 55373665 33939164 51148234 31052718 43021734 51934470 38472370 42889920 35450064 46757443 52778350 41165579 41241297 55416862 71364283 44218667 26504352 24062938 22775015 56889791 43219459 43023252 57883546 74433222 41002960 28710777 26482354 33328886 44489838 52984559 32624790 39139138 45844399 43004641 79191101 42520631 39927136 40786705 23140069 29847934 42667363 29019624 38107363 35250965 38028361 63603895 37865522 36626087 41582807 35643208 34415821 36893394 29848773 35785611 33105933 20743999 31224671 38386761 36311139 37002686 36177586 1-Methylnicotinamide 17465857 17698180 5994062 3845048 29483077 8186453 3064820 4101502 2988800 2678211 25727185 6404171 8962053 13107136 12069858 12574222 5898180 7548473 10710672 12415772 7961818 19177281 7560177 3003804 10966331 54346668 10630086 6911488 3621097 8208159 16944685 20563 6394884 7989512 19433892 21901195 3787150 6127079 13527813 7305987 6428269 5206732 3392555 5613237 5735272 5342456 1131105 4089698 3609351 3298575 12220138 2889010 4055993 11904760 14793067 17243427 3905331 4987069 6723881 5447092 6561257 6115912 8513128 4726762 4534592 3924198 5528067 3483042 5228374 7436598 3250324 3747882 5012059 7492378 4341530 6673391 3704057 4225236 9392644 4782444 4648026 2829811 1829050 4551863 3140524 6585755 2080274 34121814 8093723 7185474 2573447 7873091 7787933 7523197 7933943 Creatine 249348079 361244596 223092091 179211137 78406988 152035561 170537294 105718910 553893311 140747112 795337718 171780882 285609436 84410569 211361076 462874710 569752819 70216739 365542559 168510285 653738330 644210029 337173552 258349654 262663137 1821069967 227586613 413361753 360991607 117750736 300057677 74830737 414520651 350070713 505534339 447166691 128611629 419025280 509172325 322752742 417815129 208330694 429110665 449648997 319377382 526187149 171330799 184972346 249690218 191056934 343812451 909527032 168580308 369417751 220346264 433268952 374983307 253304320 847040713 542195155 295208799 402138823 762581188 259488568 296696533 184408793 283917634 480926855 456031141 161396369 185186423 441922613 355809952 344747606 266732674 410067924 301898098 298674982 207443193 369356701 1106840832 616778853 240163866 701698906 887339781 459384554 235221372 184030927 625411362 234006497 134223382 337488671 332572651 353674970 320925213 ADMA+SDMA 29351285 34434753 45913573 30173150 49963938 26607582 40949273 18625648 23393204 25869347 35090240 37098942 23847417 27397270 32489989 21313197 33547990 32550062 27443632 38054560 27519790 21923434 24216409 19281935 27774105 46242813 46913471 19855147 38725851 44880681 18983386 34498439 21475978 26946473 26132326 29327359 38018919 22240283 23891601 33336078 66471067 34150086 28685301 31007112 31521570 19490657 24870123 32260458 24893551 36776000 21201449 32294417 17705148 21357625 20490823 41568323 32532306 49481873 23385355 22570058 18628082 16136924 21116999 21275051 16647294 22767382 21929426 27156365 23806728 19332677 20050134 26576377 11515246 30887310 31124986 21035001 25652363 26545547 23513664 37251445 19856031 16475017 23485850 22970518 33577176 23209034 10740006 24484438 20411913 22829030 21106045 23742484 24311337 24537633 22564198 Ser-Tyr 2331838 1134996 5298537 22944624 7105356 2073509 3227230 1114854 2023788 2089887 5195805 6201305 2260890 3610081 6049349 3994955 1777713 5335753 4112473 4635891 2251786 3405334 3022887 2244720 3630477 4024715 1064455 4795571 5864482 7325679 2222573 2327764 1334565 1401186 1100201 3122610 6176641 2884816 2818689 6083880 2683349 2800299 3647731 1177781 1577830 1777207 2644745 2475260 1606822 3129903 1574766 10491851 674180 608570 1421201 5065019 2066588 466381 6564065 5102035 2341408 8221881 10087832 8586826 8299344 3727056 2976769 1942870 3075696 2016967 2712404 3284241 1951651 1905532 11995407 4399949 5933673 2778984 4941654 4035018 3922316 5257161 3069116 6324732 8906659 3775277 1587914 2183864 3849391 2351716 1247399 3522581 3495451 3628470 3297174 Piperine 4570768 3456030 86104191 22147399 8489719 170522 291573 19041820 110089 3191728 109150 3151952 67806168 122055 1582015 27835604 923617 62442368 53532902 138925 94012 4002770 704484 46623403 394379 846515 163680747 4329166 2076872 1193502 6958624 1318346 94782165 45602193 634597 115111531 86961767 58830136 156440202 1448965 452940 1737736 3854460 238228081 2729042 13293475 1207400724 2837462 10296656 88302865 78308247 75504933 10839690 6340083 506561 468934963 29480819 282033899 39747992 14537775 136748205 727598678 120310630 22790894 28516309 4688447 1139404 16011827 167218159 79774423 8363800 233519259 190639489 213517174 7672598 113797633 334076318 2215096 545928847 11987860 518551669 339478995 141103571 4330265 30959869 651927715 149432689 76612071 190361912 21332696 78211244 124743173 126423838 120249835 114493278 N-Acetyl-L-phenylalanine 1525089 1158810 1983417 1786420 1418073 707698 555074 405289 1524818 863756 990766 1973670 771755 1969581 961454 860189 1050687 3500465 1513735 1671717 538292 544534 979912 542764 553078 716298 1642565 950041 1134375 2259902 582974 2416801 990291 1001966 857413 917007 745626 646943 1173241 2229736 2338242 1164561 528035 1148547 657392 982779 620746 1326835 1297621 1020407 656651 750447 475837 970289 637877 656836 771302 1084669 687318 630886 848809 704196 976728 1233830 948527 1021797 716246 1714543 939494 919999 918839 1229728 472402 677932 1149079 737808 892906 857545 818618 1225931 892772 2471496 1098520 773651 1144568 913386 2058112 1268244 1721267 1670966 1335847 3408089 3386626 3483910 3223162 N(6)-Methyllysine 4106249 2930757 3143834 2374752 2149691 1658861 1209777 2526707 1622287 2957925 2473426 2747617 7218459 2848417 3068157 1646696 2462984 2477472 4059932 2051556 2833190 1802827 6233125 1711814 2865267 9348417 1830347 1708802 2248027 3840169 12894948 1126207 1544914 1499723 1098996 2902342 3808091 1072772 2007847 2664582 4064275 3260092 2629394 3115186 1771874 1660338 1377316 1648052 1272462 2988128 2934802 3528821 4780116 1452554 12526691 1181947 2847751 4789448 1342287 2988632 2621660 3485049 1966785 1366326 3765548 2879929 2508217 825940 9459797 3168698 1816874 2300215 2926989 3244637 1823580 2957956 1890177 2068632 16725160 2734680 3529881 7751337 1825806 2805792 3007165 2017317 1341151 8354357 1856919 4061574 1420097 2954667 2905049 3053525 2772278 Proline betaine 90446771 313257795 109094283 157981632 172761074 15692164 41243620 30904738 321942716 494241410 21883322 134670396 359651566 1751611057 258303783 393050964 21719910 673786846 263044454 183127847 127860615 101245532 65228984 249667090 293916149 30739604 206239550 109436031 262627781 926240015 741234518 490476070 90889853 260138913 23003458 283273110 645594733 199128107 797968403 138693128 240119271 188011054 115872961 72652567 118839685 412860885 331374176 283926704 41092306 200416386 115161899 118255181 138553718 129022188 89409674 48157712 63008431 105706834 215305761 142782663 282803763 109661070 99211707 149754064 333996147 612846316 859656723 51135216 263528872 434776767 476622009 185296917 188952266 264697105 122302429 437970811 102344886 72997589 108828639 478379014 392583965 382508213 231631018 390761927 345220187 77363790 273414624 109401113 93006902 340526828 244238036 258337680 258984421 256479750 242372539 3-Amino-2-piperidone 2617411 1760600 1731208 1807063 1586385 1829717 1250042 1848481 2192193 2623064 2282850 2003670 1327962 1089635 1635010 1897211 694011 2200957 2796705 1464938 1532140 1464372 1698247 1579480 1581802 3717320 1653382 2448097 1828749 1521808 1180227 1411989 1230582 4582004 1726890 1274747 3422622 1201440 1691435 1590533 2470907 1444847 1449183 1812946 2512594 3106290 2169432 3782715 1737111 1913469 1436296 1361569 1502977 1515826 1607995 1088205 947522 1462850 1746268 2144595 1036406 1770998 1691631 1573504 1177691 2603907 1956901 1906491 2280763 3283886 1297490 2581539 1055703 1509232 2479699 1662766 1058131 1804749 1576284 2129928 2207674 2204732 2593740 2102033 1827289 3136433 1452947 1885475 2148304 1452665 2086550 1870839 1973168 1899479 1949516 N-(3-acetamidopropyl)pyrrolidin-2-one 433414290 128230495 413713815 251219913 316179168 109197344 111190485 205051826 213548726 287808622 350042057 372140745 124841060 232612988 194242367 98102536 140680228 293820198 143512896 175194526 201935397 62516064 147325092 97846855 69744240 171701948 403659485 171147691 204609875 366622661 68421346 186769182 163092505 194171398 103425914 93183333 293457564 178458344 142760259 298323483 212693166 244377334 115114873 258604232 149717478 237181998 196012899 323929914 121080552 186759781 119142693 94772255 37587023 79104403 68833088 83621135 260155959 64778079 104386879 76673599 91448531 108131985 118012398 152710186 61947163 191086280 255420512 170958791 177202680 143283349 126011797 137577829 83649169 79385595 198684562 57618194 70836014 55495746 98986436 317302625 120929972 133844175 199179511 173160830 219424615 113428917 99043312 141101963 193670799 53608966 101822010 181814951 184174723 179673484 183701142 Asp-Phe 265809290 432125717 61676297 222526610 403329522 236278491 84343248 97649235 66549996 167583592 121626594 255683660 101436418 141450715 57393693 222703360 119461534 60757104 417186266 176747741 91816046 80489797 131726344 136287671 396171430 77805655 177137257 338351314 131841541 484048756 109744206 299291996 83512706 76080402 603548756 254079552 66660234 71919260 73258091 57523843 15498724 33448480 83267961 53423484 128091348 156619731 43876242 84216842 83243227 45119641 70518351 233809098 10113698 179977640 104712482 86012644 593798914 95526725 96470251 86113777 67948281 66373427 125283559 50388060 35746994 181432038 70346012 149204658 140615302 146824084 150969895 102285971 61560384 161579915 112499485 44931280 52034134 38133947 115531373 84118402 50370968 111939881 60126065 78619099 51052638 61720525 24479414 56480198 83614778 74109140 81627280 130969595 129777660 129679802 124614784 L-Carnitine 3836683509 4515327128 2499839384 5088918278 3275445688 2816937917 4266078760 1754126872 4362704606 4102391748 3159983656 2327930709 3963996564 2607646163 3791562584 2471685639 2865220499 1542561118 3865570544 3052732267 3852384178 3852238589 4043311424 5217153560 3383814975 6729836428 4089444063 4385171518 3064024871 4157176215 2855573526 4436953543 3947782740 4033329894 2781197201 3749004414 3210340758 3576354894 3563247792 4535669833 4099070955 4279557021 3547932696 4174500015 2845968322 3323634888 3755052009 2719469561 3362910853 3320046044 3230815695 4946252876 2318533571 3348699384 2673427840 4609655741 2867634568 4730587956 3681919199 2725373263 2978251100 2664730283 3152305956 3388899583 3116118917 3377064975 2745170379 3262533982 3358578036 3909602891 2659232184 3946015508 2509468907 3391041733 3465885328 2508812743 3853108090 2838767008 3822043765 3414721059 3963341468 2546369953 3399860132 3440165676 4121569310 4982393710 1979822482 3941353899 3051054966 3029093553 2528235085 3586053516 3681788033 3581735727 3514721046 L-Isoleucine 18262012233 11854120497 9221025159 11158859201 9460897174 8806208207 11381376484 7498581990 13257797790 10322858784 8902514420 10826612532 9037289969 8047833243 13621115108 11284893368 8768300537 8199687326 16057705768 10960643240 8873241329 10004875336 9534431724 7855768907 11442392219 9672293420 8517052229 12119977329 9421725367 15024905525 9389278894 10225678747 8907878840 10034023304 12317696599 11249348146 10275278523 10685104181 8567218741 12713200599 21240346964 11448797927 11423069955 11010484743 8992396386 10481768800 9952393036 9216104995 8828795269 12971442201 9302712379 12414737511 6223319890 10100589972 9615681709 9186612061 9517495532 6033957847 13287609861 10756569879 7444601663 8173517186 15039423374 9334950682 8932473568 10211863532 8610339703 9523297928 10040613121 12290669089 7317499870 12254322379 5246586347 9247426295 14664569209 9524085141 7678964068 12355171123 12306282389 15601837136 12520599611 13269542974 13091932386 13797509892 14153307332 13347463867 7830910521 7702412909 8754184684 8077632599 9376842770 9937179699 10105263323 10160734588 9847929478 L-Leucine 18262012233 11854120497 9221025159 11158859201 9460897174 8806208207 11381376484 7498581990 13257797790 10322858784 8902514420 10826612532 9037289969 8047833243 13621115108 11284893368 8768300537 8199687326 16057705768 10960643240 8873241329 10004875336 9534431724 7855768907 11442392219 9672293420 8517052229 12119977329 9421725367 15024905525 9389278894 10225678747 8907878840 10034023304 12317696599 11249348146 10275278523 10685104181 8567218741 12713200599 21240346964 11448797927 11423069955 11010484743 8992396386 10481768800 9952393036 9216104995 8828795269 12971442201 9302712379 12414737511 6223319890 10100589972 9615681709 9186612061 9517495532 6033957847 13287609861 10756569879 7444601663 8173517186 15039423374 9334950682 8932473568 10211863532 8610339703 9523297928 10040613121 12290669089 7317499870 12254322379 5246586347 9247426295 14664569209 9524085141 7678964068 12355171123 12306282389 15601837136 12520599611 13269542974 13091932386 13797509892 14153307332 13347463867 7830910521 7702412909 8754184684 8077632599 9376842770 9937179699 10105263323 10160734588 9847929478 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB LysoPC(19:0/0:0) LMGP01050041 N-Acetylasparagine HMDB0006028 2-Pyrrolidinone HMDB0002039 Hexadecenoylcarnitine(AcCa(16:1) HMDB0013207 Linolenylcarnitine(AcCa(18:3) HMDB0006318 LysoPC(22:5n3/0:0)+LysoPC(0:0/22:5n6) HMDB0010402 LysoPC(0:0/20:3) IPT-NM064 LysoPC(20:3/0:0) HMDB0010394 LysoPC(18:1/0:0) HMDB0002815 LysoPE(18:1/0:0) HMDB0011506 Hexanoylcarnitine(AcCa(6:0) HMDB0000705 Octanoylcarnitine(AcCa(8:0) HMDB0000791 Decanoylcarnitine(AcCa(10:0) HMDB0000651 Butyrylcarnitine(AcCa(4:0) HMDB0002013 Biliverdin isomer2 NA Linoleylcarnitine(AcCa(18:2) HMDB0006469 LysoPE(0:0/22:6) HMDB0011496 LysoPC(16:0/0:0) HMDB0010382 LysoPC(0:0/18:1) HMDB0061701 Palmitoylcarnitine(AcCa(16:0) HMDB0000222 Pro-Hyp HMDB0006695 N-Hexosyl Alanine IPT-NM001 LysoPC(22:4/0:0) HMDB0010401 LysoPE(0:0/20:4) HMDB0011487 LysoPC(20:1/0:0) HMDB0010391 Hydroxyisovaleroyl carnitine(AcCa(5:0-OH) HMDB0240421 LysoPE(16:0/0:0) HMDB0011503 LysoPE(0:0/22:5n3) HMDB0011495 LysoPE(0:0/20:3) HMDB0011486 Ile-Ile HMDB0028910 Dopamine quinone HMDB0012219 Prolinamide HMDB0253910 Oleoylcarnitine(AcCa(18:1) HMDB0005065 Pantothenol HMDB0004231 LysoPC(17:0/0:0) HMDB0012108 Icosadienoylcarnitine(AcCa(20:2) HMDB0240747 Glutarylcarnitine(AcCa(5:0-DC) HMDB0013130 Decenoylcarnitine(AcCa(10:1) 2 NA LysoPC(20:0/0:0) HMDB0010390 Methionine sulfone HMDB0062174 gamma-Glu-Thr HMDB0029159 Cytidine HMDB0000089 Stearoylethanolamide HMDB0013078 1-Pyrroline-5-carboxylic acid HMDB0001301 2-Methylguanosine HMDB0005862 Adipoylcarnitine(AcCa(6:0-DC) HMDB0061677 Tyr-Glu HMDB0029104 Sphingosine HMDB0000252 Serotonin HMDB0000259 Trigonelline HMDB0000875 Linoleamide HMDB0062656 Gly-Glu HMDB0028840 Tridecanoylcarnitine(AcCa(13:0) HMDB0241308 LysoPC(20:2/0:0) HMDB0010392 Octadecanamide HMDB0034146 1-Methyladenosine HMDB0003331 Methylimidazoleacetic acid HMDB0002820 N2-Methylguanine HMDB0006040 Arachidylcarnitine(AcCa(20:0) HMDB0006460 His-Trp HMDB0028896 N2,N2-Dimethylguanosine HMDB0004824 4-Guanidinobutanoic acid HMDB0003464 N,N,N-Trimethyl-alanyl-proline betaine HMDB0240365 N-Acetylornithine HMDB0003357 Palmitic amide HMDB0012273 S-Methylmethionine HMDB0038670 LysoPE(0:0/18:0) HMDB0011129 N6,N6,N6-Trimethyl-L-lysine HMDB0001325 Sphinganine 1-phosphate HMDB0001383 Inosine HMDB0000195 N1-Acetylspermidine+N8-Acetylspermidine HMDB0001276+HMDB0002189 Undecanoylcarnitine(AcCa(11:0) HMDB0013321 Cortisol HMDB0000063 LysoPE(18:0/0:0) HMDB0011130 Stearoylcarnitine(AcCa(18:0) HMDB0000848 LysoPE(18:0p/0:0) HMDB0240598 5-Hydroxyindoleacetic acid HMDB0000763 Niacinamide HMDB0001406 Quinolinic acid HMDB0000232 Oleamide HMDB0002117 Glu-Trp HMDB0028830 Dihydrothymine HMDB0000079 Eicoseneoylcarnitine(AcCa(20:1) HMDB0240746 N-acetyltryptophan HMDB0013713 gamma-Glu-Glu HMDB0011737 25-Hydroxyvitamin D3 HMDB0003550 Asp-Leu HMDB0028757 Isobutyrylcarnitine(AcCa(iso4:0) HMDB0000736 N-Hexosyl Glutamine IPT-NM005 Urocanic acid HMDB0000301 Sphingosine 1-phosphate HMDB0000277 4-Trimethylammoniobutanoic acid HMDB0001161 Hexenoylcarnitine(AcCa(6:1) HMDB0013161 1-Methylguanosine HMDB0001563 Ile-Pro HMDB0011174 Ser-Phe HMDB0029046 Human Fibrinopeptide A CID25078015 5'-Methylthioadenosine HMDB0001173 Human Fibrinopeptide B residual [1-9, XGVNDNEEG] IPT-NM074 N-Hexosyl Isoleucine IPT-NM008 Caffeine HMDB0001847 Butenylcarnitine(AcCa(4:1) HMDB0013126 gamma-Glu-Ile HMDB0011170 2-Oxoarginine HMDB0004225 Biliverdin isomer3 NA Homostachydrine HMDB0033433 N-Hexosyl Tyrosine IPT-NM019 Phe-Ser HMDB0029004 gamma-Glu-Val HMDB0011172 LysoPE(18:1p/0:0) HMDB0240599 Nonanoylcarnitine(AcCa(9:0) HMDB0013288 Homo-L-Arg HMDB0000670 Gly-Ile HMDB0028844 Ile-Gly HMDB0028907 Val-Leu HMDB0029131 Gly-Leu HMDB0000759 Urea HMDB0000294 4-Acetamidobutanoic acid HMDB0003681 Methylcysteine HMDB0002108 3-Methoxytyrosine HMDB0001434 Phe-Trp HMDB0029006 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine HMDB0001422 Ile-Leu + Leu-Ile HMDB0028911+HMDB0028932 N-a-Acetyl-L-arginine HMDB0004620 2-Aminonicotinic acid HMDB0061680 Val-Ile + Leu-Val HMDB0029130+HMDB0028942 Indole-3-carboxaldehyde HMDB0029737 Spermidine HMDB0001257 Valerylcarnitine(AcCa(5:0) HMDB0013128 N,N,N-trimethyl-5-aminovaleric acid HMDB0240732 Uridine+Pseudouridine HMDB0000296+HMDB0000767 Ser-Leu HMDB0029043 N-Hexosyl Valine IPT-NM020 gamma-Glu-Tyr HMDB0011741 Indoleacetic acid HMDB0000197 Adenosine HMDB0000050 gamma-Glu-Met HMDB0034367 LysoPE(16:0p/0:0) HMDB0011152 gamma-Glu-Ala HMDB0006248 Porphobilinogen HMDB0000245 Gly-Phe HMDB0028848 Trimethylamine N-oxide HMDB0000925 Leu-Gly HMDB0028929 Ile-Val HMDB0028920 Trp-Glu HMDB0029082 Theobromine HMDB0002825 1-Methylinosine HMDB0002721 Tiglylcarnitine(AcCa(5:1) HMDB0002366 Isovalerylcarnitine(AcCa(iso5:0) HMDB0000688 2-Aminooctanoic acid HMDB0000991 Phe-Glu HMDB0028994 Ile-Phe HMDB0028914 Methionine sulfoxide HMDB0002005 Asp-Ile HMDB0028756 2-Aminoheptanoic acid HMDB0094649 Tryptophan betaine HMDB0061115 Pyroglutamine HMDB0062558 gamma-Glu-Leu HMDB0011171 Leu-Phe HMDB0013243 2-Amino-5-methylhexanoic acid CID220783 Leu-Pro HMDB0011175 Theophylline HMDB0001889 Phe-Gly HMDB0028995 L-Kynurenine HMDB0000684 Choline HMDB0000097 Betaine HMDB0000043 Spermine HMDB0001256 7-Methylguanine HMDB0000897 1-Methylnicotinamide HMDB0000699 Creatine HMDB0000064 ADMA+SDMA HMDB0001539+HMDB0003334 Ser-Tyr HMDB0029051 Piperine HMDB0029377 N-Acetyl-L-phenylalanine HMDB0000512 N(6)-Methyllysine HMDB0002038 Proline betaine HMDB0004827 3-Amino-2-piperidone HMDB0000323 N-(3-acetamidopropyl)pyrrolidin-2-one HMDB0061384 Asp-Phe HMDB0000706 L-Carnitine HMDB0000062 L-Isoleucine HMDB0000172 L-Leucine HMDB0000687 METABOLITES_END #END