{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002273","ANALYSIS_ID":"AN003715","VERSION":"1","CREATED_ON":"September 1, 2022, 12:04 am"},

"PROJECT":{"PROJECT_TITLE":"Multi-Omics analysis revealed a significant alteration of critical metabolic pathways due to sorafenib-resistance in Hep3B cell lines","PROJECT_TYPE":"MS-comparative metabolomic analysis","PROJECT_SUMMARY":"Hepatocellular carcinoma (HCC) is the second prominent cause of cancer-associated death worldwide. Usually, HCC is diagnosed in advanced stages, where sorafenib, a multiple target ty-rosine kinase inhibitor, is used as the first line of treatment. Unfortunately, resistance to sorafenib is usually encountered within six months of the treatment. Therefore, there is a critical need to identify the underlying reasons for drug resistance. In the present study, we investigated the proteomic and metabolomics alterations accompanying to sorafenib resistance in hepatocellular carcinoma Hep3B cells by employing ultra-high-performance liquid chromatography quadrupole time of flight mass spectrometry (UHPLC-QTOF-MS). The Bruker Human Metabolome Database (HMDB) library was used to identify the differentially abundant metabolites through MetaboScape 4.0 software (Bruker). For protein annotation and identification, the Uniprot proteome for Homo sapiens (Human) da-tabase was utilised through MaxQuant. The results revealed that 27 metabolites and 18 proteins were significantly dysregulated due to sorafenib resistance in Hep3B cells compared to the parental phenotype. D-alanine, L-proline, o-tyrosine, succinic acid and phosphatidylcholine (PC, 16:0/16:0) were among the significantly altered metabolites. Ubiquitin carboxyl-terminal hydrolase isozyme L1, mitochondrial superoxide dismutase, UDP-glucose-6-dehydrogenase, sorbitol dehydrogenase and calpain small subunit 1 were among the significantly altered proteins. The findings revealed that resistant Hep3B cells demonstrated significant alterations in amino acid and nucleotide met-abolic pathways, energy production pathways and other pathways related to cancer aggressive-ness, migration, proliferation, and drug-resistance. Joint pathway enrichment analysis unveiled unique pathways, including the antifolate resistance pathway and other important pathways that maintain cancer cells' survival, growth, and proliferation. Collectively, the results identified po-tential biomarkers for sorafenib-resistant HCC and gave insights into their role in chemotherapeutic drug resistance, cancer initiation, progression, and aggressiveness, which may contribute to better prognosis and chemotherapeutic outcomes.","INSTITUTE":"Sharjah Institute for Medical Research","DEPARTMENT":"Medicinal Chemistry","LAST_NAME":"Soares","FIRST_NAME":"Nelson","ADDRESS":"University of Sharjah, Sharjah, UAE","EMAIL":"nsoares@sharjah.ac.ae","PHONE":"+971 65 05 7763"},

"STUDY":{"STUDY_TITLE":"Multi-Omics analysis revealed a significant alteration of critical metabolic pathways due to sorafenib-resistance in Hep3B cell lines","STUDY_TYPE":"MS- comparative metabolomic analysis","STUDY_SUMMARY":"Hepatocellular carcinoma (HCC) is the second prominent cause of cancer-associated death worldwide. Usually, HCC is diagnosed in advanced stages, where sorafenib, a multiple target ty-rosine kinase inhibitor, is used as the first line of treatment. Unfortunately, resistance to sorafenib is usually encountered within six months of the treatment. Therefore, there is a critical need to identify the underlying reasons for drug resistance. In the present study, we investigated the proteomic and metabolomics alterations accompanying to sorafenib resistance in hepatocellular carcinoma Hep3B cells by employing ultra-high-performance liquid chromatography quadrupole time of flight mass spectrometry (UHPLC-QTOF-MS). The Bruker Human Metabolome Database (HMDB) library was used to identify the differentially abundant metabolites through MetaboScape 4.0 software (Bruker). For protein annotation and identification, the Uniprot proteome for Homo sapiens (Human) da-tabase was utilised through MaxQuant. The results revealed that 27 metabolites and 18 proteins were significantly dysregulated due to sorafenib resistance in Hep3B cells compared to the parental phenotype. D-alanine, L-proline, o-tyrosine, succinic acid and phosphatidylcholine (PC, 16:0/16:0) were among the significantly altered metabolites. Ubiquitin carboxyl-terminal hydrolase isozyme L1, mitochondrial superoxide dismutase, UDP-glucose-6-dehydrogenase, sorbitol dehydrogenase and calpain small subunit 1 were among the significantly altered proteins. The findings revealed that resistant Hep3B cells demonstrated significant alterations in amino acid and nucleotide met-abolic pathways, energy production pathways and other pathways related to cancer aggressive-ness, migration, proliferation, and drug-resistance. Joint pathway enrichment analysis unveiled unique pathways, including the antifolate resistance pathway and other important pathways that maintain cancer cells' survival, growth, and proliferation. Collectively, the results identified po-tential biomarkers for sorafenib-resistant HCC and gave insights into their role in chemotherapeutic drug resistance, cancer initiation, progression, and aggressiveness, which may contribute to better prognosis and chemotherapeutic outcomes.","INSTITUTE":"Sharjah Institute for Medical Research","LAST_NAME":"Soares","FIRST_NAME":"Nelson","ADDRESS":"University of Sharjah, Sharjah, UAE","EMAIL":"nsoares@sharjah.ac.ae","PHONE":"+971 65 05 7763"},

"SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","GENDER":"Not applicable","CELL_BIOSOURCE_OR_SUPPLIER":"Sigma-Aldrich (St. Louis, MO)","CELL_STRAIN_DETAILS":"Hep3B"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"A01-01_57_1_1697",
"Factors":{"Phenotype":"Parental"},
"Additional sample data":{"RAW_FILE_NAME":"A01-01_57_1_1697.d"}
},
{
"Subject ID":"-",
"Sample ID":"A01-02_57_1_1698",
"Factors":{"Phenotype":"Parental"},
"Additional sample data":{"RAW_FILE_NAME":"A01-02_57_1_1698.d"}
},
{
"Subject ID":"-",
"Sample ID":"A02-01_58_1_1699",
"Factors":{"Phenotype":"Parental"},
"Additional sample data":{"RAW_FILE_NAME":"A02-01_58_1_1699.d"}
},
{
"Subject ID":"-",
"Sample ID":"A02-02_58_1_1700",
"Factors":{"Phenotype":"Parental"},
"Additional sample data":{"RAW_FILE_NAME":"A02-02_58_1_1700.d"}
},
{
"Subject ID":"-",
"Sample ID":"A03-01_59_1_1701",
"Factors":{"Phenotype":"Parental"},
"Additional sample data":{"RAW_FILE_NAME":"A03-01_59_1_1701.d"}
},
{
"Subject ID":"-",
"Sample ID":"A03-02_59_1_1702",
"Factors":{"Phenotype":"Parental"},
"Additional sample data":{"RAW_FILE_NAME":"A03-02_59_1_1702.d"}
},
{
"Subject ID":"-",
"Sample ID":"B01-01_60_1_1703",
"Factors":{"Phenotype":"Resistant"},
"Additional sample data":{"RAW_FILE_NAME":"B01-01_60_1_1703.d"}
},
{
"Subject ID":"-",
"Sample ID":"B01-02_60_1_1704",
"Factors":{"Phenotype":"Resistant"},
"Additional sample data":{"RAW_FILE_NAME":"B01-02_60_1_1704.d"}
},
{
"Subject ID":"-",
"Sample ID":"B02-01_61_1_1705",
"Factors":{"Phenotype":"Resistant"},
"Additional sample data":{"RAW_FILE_NAME":"B02-01_61_1_1705.d"}
},
{
"Subject ID":"-",
"Sample ID":"B02-02_61_1_1706",
"Factors":{"Phenotype":"Resistant"},
"Additional sample data":{"RAW_FILE_NAME":"B02-02_61_1_1706.d"}
},
{
"Subject ID":"-",
"Sample ID":"B03-01_62_1_1707",
"Factors":{"Phenotype":"Resistant"},
"Additional sample data":{"RAW_FILE_NAME":"B03-01_62_1_1707.d"}
},
{
"Subject ID":"-",
"Sample ID":"B03-02_62_1_1708",
"Factors":{"Phenotype":"Resistant"},
"Additional sample data":{"RAW_FILE_NAME":"B03-02_62_1_1708.d"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Cell lines and culture conditions: The Hep3B cell line used in this study was purchased from Sigma-Aldrich (St. Louis, MO). Sorafenib-resistant Hep3B cells were developed from Hep3B cell lines One million Hep3B cells were seeded in T75 flasks and cultured in Dulbecco's Modified Eagle Medium (DMEM) as monolayers. The medium was sup-plemented with 10% fetal bovine serum (FBS) (Sigma Aldrich, St. Louis, #F2442-500ML) and 1% penicillin/streptomycin (Sigma Aldrich, St. Louis, #P4333). Cultures were then incubated in 5% CO2 humidified atmosphere at 37°C for 3-4 days until 70-80% confluency was reached. Aseptic techniques were applied to avoid poten-tial contamination, and the confluency and contamination were checked routinely.","SAMPLE_TYPE":"Cultured cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"Generation of resistant Hep3B cell line: Resistant Hep3B cells were developed in clinically relevant models. In T-75 flasks, Hep3B cells were seeded overnight and incubated at 37°C. The cells were then treated with sorafenib at the 10 % inhibitory concentration (IC10) (0.4µM) of sorafenib (Biovision, Milpitas, CA, USA #BAY 43-9006) to mimic the clinically consumed low dose of chemotherapeutic drugs by a cancer patient who is then exposed to escalating doses over time. To develop resistance, the survived cells were transplanted to a new flask and then treated with sorafenib at escalating concentrations over six months. Then, sorafenib at concentration IC10 (0.4µM) was persistently retained in the culture media to ensure and maintain resistance. MTT cell viability assay was performed each month to validate the resistance behavior of the cells."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Metabolite extraction: For metabolomics, three biological replicates were used. An equal number of cells were utilized for each sample. The cells were centrifuged separately at 15000 rpm for 10 min to separate the cells and cell-free supernatants. The supernatants were dis-carded, and to each cell pellet (~3x 106), 1 mL of 0.1% formic acid in methanol was added, followed by vertexing for 2 min x 4, interrupted by 15 min incubation on ice. This is followed by sonication using a COPLEY probe-sonicator (QSONICA SONI-CATOR, USA) for 30 seconds with 30% amplifier in an ice bath. Subsequently, the cel-lular debris of each sample was collected by centrifugation at 15000 rpm for 10 min at 4°C. The supernatants were separated and dried at 37 ± 1 °C using EZ-2 Plus (Gene-Vac-Ipswich, UK). Finally, 200 µL of 0.1% formic acid in water was used to resuspend the dried samples, which were then vortexed for 2 min, filtered by a 0.45µm hydro-philic Nylon Syringe Filter and transferred to 200 μL (micro-inserts) in LC vials. The quality control (QC) sample was prepared by pooling the same volume (10 μL) of each sample, and all samples were placed in the autosampler at a temperature set at 4℃ and analyzed with UHPLC-QTOF-MS."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"The Elute UHPLC and Q-TOF Mass Spectrometer (Bruker, Bremen, Germany) were utilized for metabolite and peptide detection. The Elute HPG 1300 pumps, Elute Au-tosampler (Bruker, Bremen, Germany), and Hamilton® Intensity Solo 2 C18 column (100 mm x 2.1 mm, 1.8 m beads) were employed using reversed-phase chromatog-raphy. Solvents used for separation were 0.1 % FA in LC grade water (solvent A) and 0.1 % FA in ACN (solvent B). Each metabolite and protein extract were analyzed in duplicate. For metabolomics analysis, the column was kept at 35°C, and each sample was injected twice with an in-jection volume of 10 µL. Sample elution was performed in 30 min gradient starting with 1% ACN for 2 min and then ramped to 99% ACN within 15 min. After that, 99% ACN was kept for 3 min, and then the re-equilibration to 1% ACN was done for 10 min. The flow rate was 0.25 mL/min for 20 min and then 0.35 mL/min for 8.3 min and then the flow rate set at 0.25 mL/min for 1.7 min.","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"UHPLC-QTOF-MS","COLUMN_NAME":"Hamilton® Intensity Solo 2 C18 column (100 mm x 2.1 mm, 1.8 m beads)","FLOW_GRADIENT":"Sample elution was performed in 30 min gradient starting with 1% ACN for 2 min and then ramped to 99% ACN within 15 min. After that, 99% ACN was kept for 3 min, and then the re-equilibration to 1% ACN was done for 10 min","FLOW_RATE":"was 0.25 mL/min for 20 min and then 0.35 mL/min for 8.3 min and then the flow rate set at 0.25 mL/min for 1.7 min.","COLUMN_TEMPERATURE":"35°C","SOLVENT_A":"0.1 % FA in LC grade water","SOLVENT_B":"0.1 % FA in ACN"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Bruker timsTOF","INSTRUMENT_TYPE":"Trapped Ion Mobility Q-TOF","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"For MS2 acquisition in metabolomics analysis, the collision energy was fluctuated between 100-250% of 20 eV and end plate offset of 500V. The acquisition was in two sections: auto MS scan for the calibrant sodium formate in 0-0.3 min, and auto MS/MS for fragmentation, in 0.3 to 30 min. Positive mode at 12 Hz was performed in both acquisition sections . The scan range was 20 to 1300 m/z, the precursor ion’s width of ±0.5, the precursors number of 3 , the cycle time of 0.5 s econds, and the threshold of 400 counts. After three spectra, active exclusion was performed and released after 0.2 min. A timsTOF (Bruker, Bremen, Germany) with an Apollo II electrospray ionization (ESI) source was utilized for the MS analysis with the following parameters: the nebulizer pressure was 2.2 bar, the drying gas flow rate was 10 L/min, the drying tempera-ture was 220°C, and the capillary voltage was 4500 V. In the first 0.3 min of each LC-MS/MS run, the external cali-brant, sodium formate, was injected. Mass calibration was done prior to analysis ac-cording to the manufacturer’s recommendations using external mass calibration (10 mM sodium formate calibrant solution). The performance of the column and the mass spectrometer was tested using a test mixture of (TRX-2101/RT-28-calibrants for Bruker T-ReX LC-QTOF solution from Nova Medical Testing Inc.) to check the performance of reversed-phase liquid chromatography (RPLC) separation and perform multipoint re-tention time calibration, and (TRX-3112-R/MS Certified Human serum for Bruker T-ReX LC-QTOF solution from Nova Medical Testing Inc.) to check the performance of sample preparation protocols as well as LC-MS instruments. This product is prepared from pooled human blood."},

"MS_METABOLITE_DATA":{
"Units":"AU",

"Data":[{"Metabolite":"1,3-Dimethyluric acid","A01-01_57_1_1697":"0","A01-02_57_1_1698":"0","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"0","A03-02_59_1_1702":"0","B01-01_60_1_1703":"0","B01-02_60_1_1704":"0","B02-01_61_1_1705":"0","B02-02_61_1_1706":"0","B03-01_62_1_1707":"0","B03-02_62_1_1708":"2608"},{"Metabolite":"16-Dehydroprogesterone","A01-01_57_1_1697":"0","A01-02_57_1_1698":"0","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"0","A03-02_59_1_1702":"0","B01-01_60_1_1703":"0","B01-02_60_1_1704":"0","B02-01_61_1_1705":"0","B02-02_61_1_1706":"0","B03-01_62_1_1707":"0","B03-02_62_1_1708":"2206"},{"Metabolite":"1-Butanol","A01-01_57_1_1697":"2894","A01-02_57_1_1698":"2446","A02-01_58_1_1699":"2866","A02-02_58_1_1700":"2940","A03-01_59_1_1701":"2652","A03-02_59_1_1702":"3048","B01-01_60_1_1703":"2590","B01-02_60_1_1704":"2702","B02-01_61_1_1705":"3106","B02-02_61_1_1706":"2736","B03-01_62_1_1707":"3464","B03-02_62_1_1708":"2814"},{"Metabolite":"2,5-Furandicarboxylic acid","A01-01_57_1_1697":"10834","A01-02_57_1_1698":"10248","A02-01_58_1_1699":"12926","A02-02_58_1_1700":"12726","A03-01_59_1_1701":"2498","A03-02_59_1_1702":"6584","B01-01_60_1_1703":"11124","B01-02_60_1_1704":"14434","B02-01_61_1_1705":"5848","B02-02_61_1_1706":"6772","B03-01_62_1_1707":"7344","B03-02_62_1_1708":"7540"},{"Metabolite":"2-Hydroxycaproic acid","A01-01_57_1_1697":"0","A01-02_57_1_1698":"0","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"252","A03-02_59_1_1702":"0","B01-01_60_1_1703":"10738","B01-02_60_1_1704":"416","B02-01_61_1_1705":"332","B02-02_61_1_1706":"410","B03-01_62_1_1707":"232","B03-02_62_1_1708":"340"},{"Metabolite":"2-Hydroxyphenethylamine","A01-01_57_1_1697":"12078","A01-02_57_1_1698":"11312","A02-01_58_1_1699":"1198","A02-02_58_1_1700":"1138","A03-01_59_1_1701":"16428","A03-02_59_1_1702":"16664","B01-01_60_1_1703":"12970","B01-02_60_1_1704":"14282","B02-01_61_1_1705":"14300","B02-02_61_1_1706":"14390","B03-01_62_1_1707":"12840","B03-02_62_1_1708":"11826"},{"Metabolite":"2-Phenylaminoadenosine","A01-01_57_1_1697":"2038","A01-02_57_1_1698":"1436","A02-01_58_1_1699":"214","A02-02_58_1_1700":"116","A03-01_59_1_1701":"1768","A03-02_59_1_1702":"0","B01-01_60_1_1703":"1232","B01-02_60_1_1704":"0","B02-01_61_1_1705":"2360","B02-02_61_1_1706":"1922","B03-01_62_1_1707":"2150","B03-02_62_1_1708":"0"},{"Metabolite":"2-Pyrrolidinone","A01-01_57_1_1697":"3270","A01-02_57_1_1698":"3174","A02-01_58_1_1699":"588","A02-02_58_1_1700":"548","A03-01_59_1_1701":"6868","A03-02_59_1_1702":"5450","B01-01_60_1_1703":"6020","B01-02_60_1_1704":"6356","B02-01_61_1_1705":"6974","B02-02_61_1_1706":"6634","B03-01_62_1_1707":"4294","B03-02_62_1_1708":"4506"},{"Metabolite":"3,5-Dimethoxyphenol","A01-01_57_1_1697":"2602","A01-02_57_1_1698":"2304","A02-01_58_1_1699":"3576","A02-02_58_1_1700":"2638","A03-01_59_1_1701":"1708","A03-02_59_1_1702":"1766","B01-01_60_1_1703":"4536","B01-02_60_1_1704":"4320","B02-01_61_1_1705":"7976","B02-02_61_1_1706":"9002","B03-01_62_1_1707":"2662","B03-02_62_1_1708":"2518"},{"Metabolite":"3-Hexenedioic acid","A01-01_57_1_1697":"898","A01-02_57_1_1698":"1328","A02-01_58_1_1699":"196","A02-02_58_1_1700":"0","A03-01_59_1_1701":"0","A03-02_59_1_1702":"2058","B01-01_60_1_1703":"1216","B01-02_60_1_1704":"1158","B02-01_61_1_1705":"1640","B02-02_61_1_1706":"14466","B03-01_62_1_1707":"1412","B03-02_62_1_1708":"1440"},{"Metabolite":"3-Hydroxymethylglutaric acid","A01-01_57_1_1697":"824","A01-02_57_1_1698":"650","A02-01_58_1_1699":"84","A02-02_58_1_1700":"0","A03-01_59_1_1701":"2170","A03-02_59_1_1702":"2588","B01-01_60_1_1703":"1840","B01-02_60_1_1704":"1746","B02-01_61_1_1705":"2048","B02-02_61_1_1706":"1942","B03-01_62_1_1707":"1930","B03-02_62_1_1708":"2186"},{"Metabolite":"3-Methoxyphenylacetic acid","A01-01_57_1_1697":"2436","A01-02_57_1_1698":"2394","A02-01_58_1_1699":"330","A02-02_58_1_1700":"0","A03-01_59_1_1701":"2926","A03-02_59_1_1702":"2940","B01-01_60_1_1703":"2696","B01-02_60_1_1704":"2742","B02-01_61_1_1705":"2796","B02-02_61_1_1706":"2540","B03-01_62_1_1707":"1418","B03-02_62_1_1708":"1650"},{"Metabolite":"3-Methylindole","A01-01_57_1_1697":"6474","A01-02_57_1_1698":"6028","A02-01_58_1_1699":"6970","A02-02_58_1_1700":"6950","A03-01_59_1_1701":"5102","A03-02_59_1_1702":"0","B01-01_60_1_1703":"11640","B01-02_60_1_1704":"9912","B02-01_61_1_1705":"7402","B02-02_61_1_1706":"7640","B03-01_62_1_1707":"10008","B03-02_62_1_1708":"10230"},{"Metabolite":"5-Dodecenoic acid","A01-01_57_1_1697":"2174","A01-02_57_1_1698":"1472","A02-01_58_1_1699":"614","A02-02_58_1_1700":"542","A03-01_59_1_1701":"716","A03-02_59_1_1702":"0","B01-01_60_1_1703":"884","B01-02_60_1_1704":"1864","B02-01_61_1_1705":"1558","B02-02_61_1_1706":"1548","B03-01_62_1_1707":"2024","B03-02_62_1_1708":"2530"},{"Metabolite":"5-Hydroxytryptophol","A01-01_57_1_1697":"0","A01-02_57_1_1698":"0","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"0","A03-02_59_1_1702":"0","B01-01_60_1_1703":"0","B01-02_60_1_1704":"0","B02-01_61_1_1705":"0","B02-02_61_1_1706":"0","B03-01_62_1_1707":"0","B03-02_62_1_1708":"21628"},{"Metabolite":"5-Methoxytryptophol","A01-01_57_1_1697":"0","A01-02_57_1_1698":"2472","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"0","A03-02_59_1_1702":"1760","B01-01_60_1_1703":"0","B01-02_60_1_1704":"0","B02-01_61_1_1705":"2102","B02-02_61_1_1706":"0","B03-01_62_1_1707":"2308","B03-02_62_1_1708":"0"},{"Metabolite":"5'-Methylthioadenosine","A01-01_57_1_1697":"10256","A01-02_57_1_1698":"11000","A02-01_58_1_1699":"1440","A02-02_58_1_1700":"1356","A03-01_59_1_1701":"46478","A03-02_59_1_1702":"54226","B01-01_60_1_1703":"46052","B01-02_60_1_1704":"45034","B02-01_61_1_1705":"38536","B02-02_61_1_1706":"35716","B03-01_62_1_1707":"37662","B03-02_62_1_1708":"36296"},{"Metabolite":"5-Phenylvaleric acid","A01-01_57_1_1697":"494","A01-02_57_1_1698":"654","A02-01_58_1_1699":"304","A02-02_58_1_1700":"178","A03-01_59_1_1701":"1294","A03-02_59_1_1702":"1198","B01-01_60_1_1703":"594","B01-02_60_1_1704":"686","B02-01_61_1_1705":"1896","B02-02_61_1_1706":"2338","B03-01_62_1_1707":"1420","B03-02_62_1_1708":"1218"},{"Metabolite":"6-Dimethylaminopurine","A01-01_57_1_1697":"3526","A01-02_57_1_1698":"3696","A02-01_58_1_1699":"3358","A02-02_58_1_1700":"2776","A03-01_59_1_1701":"2382","A03-02_59_1_1702":"2066","B01-01_60_1_1703":"1710","B01-02_60_1_1704":"1820","B02-01_61_1_1705":"1852","B02-02_61_1_1706":"1628","B03-01_62_1_1707":"2302","B03-02_62_1_1708":"1796"},{"Metabolite":"6-Methyladenine","A01-01_57_1_1697":"704","A01-02_57_1_1698":"694","A02-01_58_1_1699":"118","A02-02_58_1_1700":"168","A03-01_59_1_1701":"3694","A03-02_59_1_1702":"3574","B01-01_60_1_1703":"348","B01-02_60_1_1704":"646","B02-01_61_1_1705":"532","B02-02_61_1_1706":"458","B03-01_62_1_1707":"444","B03-02_62_1_1708":"460"},{"Metabolite":"7-Methylguanine","A01-01_57_1_1697":"1112","A01-02_57_1_1698":"952","A02-01_58_1_1699":"180","A02-02_58_1_1700":"0","A03-01_59_1_1701":"4286","A03-02_59_1_1702":"3930","B01-01_60_1_1703":"540","B01-02_60_1_1704":"662","B02-01_61_1_1705":"606","B02-02_61_1_1706":"614","B03-01_62_1_1707":"350","B03-02_62_1_1708":"514"},{"Metabolite":"9-Methyluric acid","A01-01_57_1_1697":"606","A01-02_57_1_1698":"0","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"812","A03-02_59_1_1702":"602","B01-01_60_1_1703":"278","B01-02_60_1_1704":"518","B02-01_61_1_1705":"0","B02-02_61_1_1706":"168","B03-01_62_1_1707":"1584","B03-02_62_1_1708":"2220"},{"Metabolite":"Acetic acid","A01-01_57_1_1697":"93020","A01-02_57_1_1698":"95650","A02-01_58_1_1699":"107848","A02-02_58_1_1700":"102994","A03-01_59_1_1701":"92602","A03-02_59_1_1702":"93762","B01-01_60_1_1703":"98312","B01-02_60_1_1704":"89524","B02-01_61_1_1705":"95250","B02-02_61_1_1706":"97688","B03-01_62_1_1707":"104804","B03-02_62_1_1708":"103558"},{"Metabolite":"Acetone","A01-01_57_1_1697":"28272","A01-02_57_1_1698":"28630","A02-01_58_1_1699":"27832","A02-02_58_1_1700":"27812","A03-01_59_1_1701":"24890","A03-02_59_1_1702":"24542","B01-01_60_1_1703":"25170","B01-02_60_1_1704":"26132","B02-01_61_1_1705":"24562","B02-02_61_1_1706":"21410","B03-01_62_1_1707":"23974","B03-02_62_1_1708":"21684"},{"Metabolite":"Adenine","A01-01_57_1_1697":"544","A01-02_57_1_1698":"434","A02-01_58_1_1699":"248","A02-02_58_1_1700":"0","A03-01_59_1_1701":"1830","A03-02_59_1_1702":"1488","B01-01_60_1_1703":"10902","B01-02_60_1_1704":"11786","B02-01_61_1_1705":"10134","B02-02_61_1_1706":"10236","B03-01_62_1_1707":"7464","B03-02_62_1_1708":"7674"},{"Metabolite":"Adenosine monophosphate","A01-01_57_1_1697":"3460","A01-02_57_1_1698":"4054","A02-01_58_1_1699":"1562","A02-02_58_1_1700":"1372","A03-01_59_1_1701":"24660","A03-02_59_1_1702":"23040","B01-01_60_1_1703":"153564","B01-02_60_1_1704":"164148","B02-01_61_1_1705":"0","B02-02_61_1_1706":"116644","B03-01_62_1_1707":"91734","B03-02_62_1_1708":"98698"},{"Metabolite":"ADP","A01-01_57_1_1697":"1798","A01-02_57_1_1698":"1330","A02-01_58_1_1699":"246","A02-02_58_1_1700":"470","A03-01_59_1_1701":"6930","A03-02_59_1_1702":"4790","B01-01_60_1_1703":"36516","B01-02_60_1_1704":"33202","B02-01_61_1_1705":"35536","B02-02_61_1_1706":"33870","B03-01_62_1_1707":"32626","B03-02_62_1_1708":"33480"},{"Metabolite":"All-trans-retinoic acid","A01-01_57_1_1697":"0","A01-02_57_1_1698":"0","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"0","A03-02_59_1_1702":"0","B01-01_60_1_1703":"0","B01-02_60_1_1704":"2140","B02-01_61_1_1705":"0","B02-02_61_1_1706":"0","B03-01_62_1_1707":"0","B03-02_62_1_1708":"0"},{"Metabolite":"Alpha-Aspartyl-lysine","A01-01_57_1_1697":"3500","A01-02_57_1_1698":"2198","A02-01_58_1_1699":"1194","A02-02_58_1_1700":"1466","A03-01_59_1_1701":"3056","A03-02_59_1_1702":"0","B01-01_60_1_1703":"4818","B01-02_60_1_1704":"3766","B02-01_61_1_1705":"3890","B02-02_61_1_1706":"3284","B03-01_62_1_1707":"3810","B03-02_62_1_1708":"0"},{"Metabolite":"Aniline","A01-01_57_1_1697":"4242","A01-02_57_1_1698":"4426","A02-01_58_1_1699":"4930","A02-02_58_1_1700":"3340","A03-01_59_1_1701":"2218","A03-02_59_1_1702":"1926","B01-01_60_1_1703":"5762","B01-02_60_1_1704":"5916","B02-01_61_1_1705":"3434","B02-02_61_1_1706":"3396","B03-01_62_1_1707":"3650","B03-02_62_1_1708":"3374"},{"Metabolite":"Asymmetric dimethylarginine","A01-01_57_1_1697":"1136","A01-02_57_1_1698":"1110","A02-01_58_1_1699":"288","A02-02_58_1_1700":"270","A03-01_59_1_1701":"3972","A03-02_59_1_1702":"4168","B01-01_60_1_1703":"2188","B01-02_60_1_1704":"2730","B02-01_61_1_1705":"2652","B02-02_61_1_1706":"2432","B03-01_62_1_1707":"2604","B03-02_62_1_1708":"2770"},{"Metabolite":"Atenolol","A01-01_57_1_1697":"1928","A01-02_57_1_1698":"0","A02-01_58_1_1699":"0","A02-02_58_1_1700":"436","A03-01_59_1_1701":"5168","A03-02_59_1_1702":"4570","B01-01_60_1_1703":"3608","B01-02_60_1_1704":"3338","B02-01_61_1_1705":"4446","B02-02_61_1_1706":"3860","B03-01_62_1_1707":"5544","B03-02_62_1_1708":"4840"},{"Metabolite":"Benzenebutanoic acid","A01-01_57_1_1697":"1088","A01-02_57_1_1698":"962","A02-01_58_1_1699":"484","A02-02_58_1_1700":"0","A03-01_59_1_1701":"2204","A03-02_59_1_1702":"1308","B01-01_60_1_1703":"1782","B01-02_60_1_1704":"1454","B02-01_61_1_1705":"1696","B02-02_61_1_1706":"1640","B03-01_62_1_1707":"1738","B03-02_62_1_1708":"2316"},{"Metabolite":"Benzoic acid","A01-01_57_1_1697":"2192","A01-02_57_1_1698":"1548","A02-01_58_1_1699":"1164","A02-02_58_1_1700":"1028","A03-01_59_1_1701":"2016","A03-02_59_1_1702":"1836","B01-01_60_1_1703":"2506","B01-02_60_1_1704":"1762","B02-01_61_1_1705":"1812","B02-02_61_1_1706":"2386","B03-01_62_1_1707":"1860","B03-02_62_1_1708":"2086"},{"Metabolite":"Butanone","A01-01_57_1_1697":"11612","A01-02_57_1_1698":"12528","A02-01_58_1_1699":"10174","A02-02_58_1_1700":"11230","A03-01_59_1_1701":"9672","A03-02_59_1_1702":"8796","B01-01_60_1_1703":"10150","B01-02_60_1_1704":"12684","B02-01_61_1_1705":"9460","B02-02_61_1_1706":"10190","B03-01_62_1_1707":"9298","B03-02_62_1_1708":"8612"},{"Metabolite":"Cinnamic acid","A01-01_57_1_1697":"2218","A01-02_57_1_1698":"2188","A02-01_58_1_1699":"464","A02-02_58_1_1700":"426","A03-01_59_1_1701":"7940","A03-02_59_1_1702":"8758","B01-01_60_1_1703":"6358","B01-02_60_1_1704":"8346","B02-01_61_1_1705":"8904","B02-02_61_1_1706":"8896","B03-01_62_1_1707":"5836","B03-02_62_1_1708":"9136"},{"Metabolite":"Cis-Aconitic acid","A01-01_57_1_1697":"1588","A01-02_57_1_1698":"1652","A02-01_58_1_1699":"2030","A02-02_58_1_1700":"2170","A03-01_59_1_1701":"1266","A03-02_59_1_1702":"1130","B01-01_60_1_1703":"1470","B01-02_60_1_1704":"1068","B02-01_61_1_1705":"1164","B02-02_61_1_1706":"0","B03-01_62_1_1707":"1602","B03-02_62_1_1708":"1074"},{"Metabolite":"Citicoline","A01-01_57_1_1697":"7410","A01-02_57_1_1698":"7320","A02-01_58_1_1699":"992","A02-02_58_1_1700":"1040","A03-01_59_1_1701":"31716","A03-02_59_1_1702":"33280","B01-01_60_1_1703":"17092","B01-02_60_1_1704":"20238","B02-01_61_1_1705":"16710","B02-02_61_1_1706":"14622","B03-01_62_1_1707":"17966","B03-02_62_1_1708":"19940"},{"Metabolite":"Creatine","A01-01_57_1_1697":"6460","A01-02_57_1_1698":"6390","A02-01_58_1_1699":"2162","A02-02_58_1_1700":"1276","A03-01_59_1_1701":"21484","A03-02_59_1_1702":"23242","B01-01_60_1_1703":"42680","B01-02_60_1_1704":"44476","B02-01_61_1_1705":"39526","B02-02_61_1_1706":"29656","B03-01_62_1_1707":"34572","B03-02_62_1_1708":"40990"},{"Metabolite":"Cyclic AMP","A01-01_57_1_1697":"0","A01-02_57_1_1698":"150","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"190","A03-02_59_1_1702":"350","B01-01_60_1_1703":"2096","B01-02_60_1_1704":"1562","B02-01_61_1_1705":"1870","B02-02_61_1_1706":"2064","B03-01_62_1_1707":"0","B03-02_62_1_1708":"1958"},{"Metabolite":"Cytidine","A01-01_57_1_1697":"7310","A01-02_57_1_1698":"6296","A02-01_58_1_1699":"0","A02-02_58_1_1700":"932","A03-01_59_1_1701":"27784","A03-02_59_1_1702":"27976","B01-01_60_1_1703":"5878","B01-02_60_1_1704":"6168","B02-01_61_1_1705":"7432","B02-02_61_1_1706":"7734","B03-01_62_1_1707":"5542","B03-02_62_1_1708":"5314"},{"Metabolite":"Cytidine monophosphate","A01-01_57_1_1697":"2358","A01-02_57_1_1698":"1672","A02-01_58_1_1699":"554","A02-02_58_1_1700":"598","A03-01_59_1_1701":"4942","A03-02_59_1_1702":"4874","B01-01_60_1_1703":"3614","B01-02_60_1_1704":"2698","B02-01_61_1_1705":"2024","B02-02_61_1_1706":"2538","B03-01_62_1_1707":"2912","B03-02_62_1_1708":"2950"},{"Metabolite":"Cytosine","A01-01_57_1_1697":"0","A01-02_57_1_1698":"772","A02-01_58_1_1699":"166","A02-02_58_1_1700":"270","A03-01_59_1_1701":"0","A03-02_59_1_1702":"1556","B01-01_60_1_1703":"4712","B01-02_60_1_1704":"4768","B02-01_61_1_1705":"4936","B02-02_61_1_1706":"4358","B03-01_62_1_1707":"3864","B03-02_62_1_1708":"3334"},{"Metabolite":"D-Alanine","A01-01_57_1_1697":"1080","A01-02_57_1_1698":"1652","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"5970","A03-02_59_1_1702":"7554","B01-01_60_1_1703":"11728","B01-02_60_1_1704":"12286","B02-01_61_1_1705":"10612","B02-02_61_1_1706":"9542","B03-01_62_1_1707":"10372","B03-02_62_1_1708":"11002"},{"Metabolite":"Dehydroascorbic acid","A01-01_57_1_1697":"2166","A01-02_57_1_1698":"2428","A02-01_58_1_1699":"2310","A02-02_58_1_1700":"2810","A03-01_59_1_1701":"898","A03-02_59_1_1702":"0","B01-01_60_1_1703":"2400","B01-02_60_1_1704":"3906","B02-01_61_1_1705":"1062","B02-02_61_1_1706":"1410","B03-01_62_1_1707":"1118","B03-02_62_1_1708":"1734"},{"Metabolite":"Deoxyguanosine","A01-01_57_1_1697":"57724","A01-02_57_1_1698":"46608","A02-01_58_1_1699":"8700","A02-02_58_1_1700":"8450","A03-01_59_1_1701":"165596","A03-02_59_1_1702":"186896","B01-01_60_1_1703":"280516","B01-02_60_1_1704":"248996","B02-01_61_1_1705":"405000","B02-02_61_1_1706":"391064","B03-01_62_1_1707":"349852","B03-02_62_1_1708":"330724"},{"Metabolite":"Dextromethorphan","A01-01_57_1_1697":"11302","A01-02_57_1_1698":"11688","A02-01_58_1_1699":"11180","A02-02_58_1_1700":"10036","A03-01_59_1_1701":"6222","A03-02_59_1_1702":"0","B01-01_60_1_1703":"29224","B01-02_60_1_1704":"25440","B02-01_61_1_1705":"17480","B02-02_61_1_1706":"15686","B03-01_62_1_1707":"16760","B03-02_62_1_1708":"1008"},{"Metabolite":"D-Glucurono-6,3-lactone","A01-01_57_1_1697":"1684","A01-02_57_1_1698":"1660","A02-01_58_1_1699":"1272","A02-02_58_1_1700":"0","A03-01_59_1_1701":"2092","A03-02_59_1_1702":"1716","B01-01_60_1_1703":"1412","B01-02_60_1_1704":"1288","B02-01_61_1_1705":"1448","B02-02_61_1_1706":"0","B03-01_62_1_1707":"1322","B03-02_62_1_1708":"2020"},{"Metabolite":"Diethanolamine","A01-01_57_1_1697":"2462","A01-02_57_1_1698":"2098","A02-01_58_1_1699":"400","A02-02_58_1_1700":"452","A03-01_59_1_1701":"2566","A03-02_59_1_1702":"3098","B01-01_60_1_1703":"2954","B01-02_60_1_1704":"2094","B02-01_61_1_1705":"2738","B02-02_61_1_1706":"2816","B03-01_62_1_1707":"2506","B03-02_62_1_1708":"2296"},{"Metabolite":"DL-2-aminooctanoic acid","A01-01_57_1_1697":"294","A01-02_57_1_1698":"728","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"1284","A03-02_59_1_1702":"2006","B01-01_60_1_1703":"864","B01-02_60_1_1704":"1210","B02-01_61_1_1705":"1006","B02-02_61_1_1706":"852","B03-01_62_1_1707":"840","B03-02_62_1_1708":"892"},{"Metabolite":"Elaidic acid","A01-01_57_1_1697":"44464","A01-02_57_1_1698":"9986","A02-01_58_1_1699":"0","A02-02_58_1_1700":"2784","A03-01_59_1_1701":"3996","A03-02_59_1_1702":"0","B01-01_60_1_1703":"11068","B01-02_60_1_1704":"21756","B02-01_61_1_1705":"0","B02-02_61_1_1706":"20780","B03-01_62_1_1707":"20166","B03-02_62_1_1708":"0"},{"Metabolite":"Flavin mononucleotide","A01-01_57_1_1697":"0","A01-02_57_1_1698":"846","A02-01_58_1_1699":"108","A02-02_58_1_1700":"0","A03-01_59_1_1701":"2104","A03-02_59_1_1702":"2230","B01-01_60_1_1703":"1688","B01-02_60_1_1704":"2184","B02-01_61_1_1705":"2442","B02-02_61_1_1706":"2672","B03-01_62_1_1707":"1092","B03-02_62_1_1708":"1396"},{"Metabolite":"Flavone","A01-01_57_1_1697":"0","A01-02_57_1_1698":"0","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"0","A03-02_59_1_1702":"2242","B01-01_60_1_1703":"0","B01-02_60_1_1704":"218","B02-01_61_1_1705":"2968","B02-02_61_1_1706":"0","B03-01_62_1_1707":"0","B03-02_62_1_1708":"182"},{"Metabolite":"Glutathione","A01-01_57_1_1697":"1424","A01-02_57_1_1698":"1400","A02-01_58_1_1699":"5520","A02-02_58_1_1700":"4262","A03-01_59_1_1701":"7252","A03-02_59_1_1702":"7366","B01-01_60_1_1703":"9642","B01-02_60_1_1704":"9084","B02-01_61_1_1705":"15288","B02-02_61_1_1706":"15368","B03-01_62_1_1707":"60522","B03-02_62_1_1708":"66224"},{"Metabolite":"Glycerophosphocholine","A01-01_57_1_1697":"4318","A01-02_57_1_1698":"3274","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"10994","A03-02_59_1_1702":"11716","B01-01_60_1_1703":"39020","B01-02_60_1_1704":"45970","B02-01_61_1_1705":"36604","B02-02_61_1_1706":"32766","B03-01_62_1_1707":"33664","B03-02_62_1_1708":"43258"},{"Metabolite":"Guaifenesin","A01-01_57_1_1697":"212","A01-02_57_1_1698":"310","A02-01_58_1_1699":"0","A02-02_58_1_1700":"288","A03-01_59_1_1701":"476","A03-02_59_1_1702":"608","B01-01_60_1_1703":"1248","B01-02_60_1_1704":"782","B02-01_61_1_1705":"2020","B02-02_61_1_1706":"1124","B03-01_62_1_1707":"0","B03-02_62_1_1708":"466"},{"Metabolite":"Guanidine","A01-01_57_1_1697":"2374","A01-02_57_1_1698":"2500","A02-01_58_1_1699":"2900","A02-02_58_1_1700":"2432","A03-01_59_1_1701":"1924","A03-02_59_1_1702":"0","B01-01_60_1_1703":"1946","B01-02_60_1_1704":"2032","B02-01_61_1_1705":"1956","B02-02_61_1_1706":"1540","B03-01_62_1_1707":"1722","B03-02_62_1_1708":"1846"},{"Metabolite":"Guanine","A01-01_57_1_1697":"37894","A01-02_57_1_1698":"35240","A02-01_58_1_1699":"7956","A02-02_58_1_1700":"7572","A03-01_59_1_1701":"125002","A03-02_59_1_1702":"136276","B01-01_60_1_1703":"63332","B01-02_60_1_1704":"69066","B02-01_61_1_1705":"98044","B02-02_61_1_1706":"87048","B03-01_62_1_1707":"76036","B03-02_62_1_1708":"70514"},{"Metabolite":"Guanosine","A01-01_57_1_1697":"19990","A01-02_57_1_1698":"18146","A02-01_58_1_1699":"3034","A02-02_58_1_1700":"4216","A03-01_59_1_1701":"79760","A03-02_59_1_1702":"83632","B01-01_60_1_1703":"34422","B01-02_60_1_1704":"32672","B02-01_61_1_1705":"56336","B02-02_61_1_1706":"49404","B03-01_62_1_1707":"36864","B03-02_62_1_1708":"34250"},{"Metabolite":"Guanosine monophosphate","A01-01_57_1_1697":"280","A01-02_57_1_1698":"514","A02-01_58_1_1699":"524","A02-02_58_1_1700":"294","A03-01_59_1_1701":"2372","A03-02_59_1_1702":"2174","B01-01_60_1_1703":"15876","B01-02_60_1_1704":"15150","B02-01_61_1_1705":"9640","B02-02_61_1_1706":"10458","B03-01_62_1_1707":"7108","B03-02_62_1_1708":"9368"},{"Metabolite":"Homocitrulline","A01-01_57_1_1697":"0","A01-02_57_1_1698":"0","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"0","A03-02_59_1_1702":"0","B01-01_60_1_1703":"0","B01-02_60_1_1704":"0","B02-01_61_1_1705":"0","B02-02_61_1_1706":"0","B03-01_62_1_1707":"2242","B03-02_62_1_1708":"0"},{"Metabolite":"Hyodeoxycholic acid","A01-01_57_1_1697":"2096","A01-02_57_1_1698":"174","A02-01_58_1_1699":"188","A02-02_58_1_1700":"198","A03-01_59_1_1701":"542","A03-02_59_1_1702":"0","B01-01_60_1_1703":"148","B01-02_60_1_1704":"0","B02-01_61_1_1705":"0","B02-02_61_1_1706":"1742","B03-01_62_1_1707":"1916","B03-02_62_1_1708":"0"},{"Metabolite":"Hypoxanthine","A01-01_57_1_1697":"172984","A01-02_57_1_1698":"160744","A02-01_58_1_1699":"34288","A02-02_58_1_1700":"36068","A03-01_59_1_1701":"456984","A03-02_59_1_1702":"490904","B01-01_60_1_1703":"239136","B01-02_60_1_1704":"231364","B02-01_61_1_1705":"291678","B02-02_61_1_1706":"263256","B03-01_62_1_1707":"231724","B03-02_62_1_1708":"204240"},{"Metabolite":"Ibuprofen","A01-01_57_1_1697":"2096","A01-02_57_1_1698":"0","A02-01_58_1_1699":"584","A02-02_58_1_1700":"986","A03-01_59_1_1701":"992","A03-02_59_1_1702":"0","B01-01_60_1_1703":"0","B01-02_60_1_1704":"0","B02-01_61_1_1705":"2020","B02-02_61_1_1706":"2170","B03-01_62_1_1707":"1878","B03-02_62_1_1708":"0"},{"Metabolite":"Indole","A01-01_57_1_1697":"1244","A01-02_57_1_1698":"1762","A02-01_58_1_1699":"1352","A02-02_58_1_1700":"1554","A03-01_59_1_1701":"1340","A03-02_59_1_1702":"1278","B01-01_60_1_1703":"2582","B01-02_60_1_1704":"2878","B02-01_61_1_1705":"1864","B02-02_61_1_1706":"1898","B03-01_62_1_1707":"2394","B03-02_62_1_1708":"2616"},{"Metabolite":"Indoleacrylic acid","A01-01_57_1_1697":"15402","A01-02_57_1_1698":"18728","A02-01_58_1_1699":"2620","A02-02_58_1_1700":"3282","A03-01_59_1_1701":"76272","A03-02_59_1_1702":"77338","B01-01_60_1_1703":"72812","B01-02_60_1_1704":"73538","B02-01_61_1_1705":"68512","B02-02_61_1_1706":"54578","B03-01_62_1_1707":"70842","B03-02_62_1_1708":"44224"},{"Metabolite":"Inosine","A01-01_57_1_1697":"44116","A01-02_57_1_1698":"37398","A02-01_58_1_1699":"9354","A02-02_58_1_1700":"9874","A03-01_59_1_1701":"151530","A03-02_59_1_1702":"166416","B01-01_60_1_1703":"57560","B01-02_60_1_1704":"49442","B02-01_61_1_1705":"77540","B02-02_61_1_1706":"69214","B03-01_62_1_1707":"49484","B03-02_62_1_1708":"43472"},{"Metabolite":"Isobutyric acid","A01-01_57_1_1697":"10566","A01-02_57_1_1698":"9776","A02-01_58_1_1699":"12274","A02-02_58_1_1700":"10100","A03-01_59_1_1701":"11862","A03-02_59_1_1702":"12128","B01-01_60_1_1703":"12580","B01-02_60_1_1704":"15878","B02-01_61_1_1705":"13458","B02-02_61_1_1706":"12028","B03-01_62_1_1707":"11646","B03-02_62_1_1708":"12110"},{"Metabolite":"Isoferulic acid","A01-01_57_1_1697":"2350","A01-02_57_1_1698":"2058","A02-01_58_1_1699":"3228","A02-02_58_1_1700":"1866","A03-01_59_1_1701":"1162","A03-02_59_1_1702":"1308","B01-01_60_1_1703":"5042","B01-02_60_1_1704":"4380","B02-01_61_1_1705":"8848","B02-02_61_1_1706":"8158","B03-01_62_1_1707":"1814","B03-02_62_1_1708":"1520"},{"Metabolite":"Isovalerylcarnitine","A01-01_57_1_1697":"0","A01-02_57_1_1698":"0","A02-01_58_1_1699":"0","A02-02_58_1_1700":"974","A03-01_59_1_1701":"0","A03-02_59_1_1702":"2082","B01-01_60_1_1703":"0","B01-02_60_1_1704":"172","B02-01_61_1_1705":"0","B02-02_61_1_1706":"2912","B03-01_62_1_1707":"0","B03-02_62_1_1708":"0"},{"Metabolite":"L-Acetylcarnitine","A01-01_57_1_1697":"3272","A01-02_57_1_1698":"2738","A02-01_58_1_1699":"468","A02-02_58_1_1700":"322","A03-01_59_1_1701":"21008","A03-02_59_1_1702":"18178","B01-01_60_1_1703":"15094","B01-02_60_1_1704":"13330","B02-01_61_1_1705":"13414","B02-02_61_1_1706":"14296","B03-01_62_1_1707":"12606","B03-02_62_1_1708":"14456"},{"Metabolite":"L-Arginine","A01-01_57_1_1697":"4516","A01-02_57_1_1698":"4346","A02-01_58_1_1699":"1192","A02-02_58_1_1700":"1108","A03-01_59_1_1701":"13446","A03-02_59_1_1702":"12006","B01-01_60_1_1703":"226","B01-02_60_1_1704":"322","B02-01_61_1_1705":"310","B02-02_61_1_1706":"72","B03-01_62_1_1707":"394","B03-02_62_1_1708":"344"},{"Metabolite":"L-Aspartic acid","A01-01_57_1_1697":"8068","A01-02_57_1_1698":"8432","A02-01_58_1_1699":"1364","A02-02_58_1_1700":"1446","A03-01_59_1_1701":"23510","A03-02_59_1_1702":"23670","B01-01_60_1_1703":"19118","B01-02_60_1_1704":"18154","B02-01_61_1_1705":"17232","B02-02_61_1_1706":"18300","B03-01_62_1_1707":"16502","B03-02_62_1_1708":"15984"},{"Metabolite":"L-Carnitine","A01-01_57_1_1697":"2882","A01-02_57_1_1698":"2696","A02-01_58_1_1699":"656","A02-02_58_1_1700":"866","A03-01_59_1_1701":"8008","A03-02_59_1_1702":"8918","B01-01_60_1_1703":"4990","B01-02_60_1_1704":"4898","B02-01_61_1_1705":"4968","B02-02_61_1_1706":"4344","B03-01_62_1_1707":"4446","B03-02_62_1_1708":"3984"},{"Metabolite":"L-Dopa","A01-01_57_1_1697":"1990","A01-02_57_1_1698":"1876","A02-01_58_1_1699":"2058","A02-02_58_1_1700":"1958","A03-01_59_1_1701":"1378","A03-02_59_1_1702":"1470","B01-01_60_1_1703":"942","B01-02_60_1_1704":"1248","B02-01_61_1_1705":"846","B02-02_61_1_1706":"1180","B03-01_62_1_1707":"1054","B03-02_62_1_1708":"1030"},{"Metabolite":"L-Glutamic acid","A01-01_57_1_1697":"3986","A01-02_57_1_1698":"3572","A02-01_58_1_1699":"1360","A02-02_58_1_1700":"1384","A03-01_59_1_1701":"7786","A03-02_59_1_1702":"8424","B01-01_60_1_1703":"5316","B01-02_60_1_1704":"6328","B02-01_61_1_1705":"5894","B02-02_61_1_1706":"4676","B03-01_62_1_1707":"7546","B03-02_62_1_1708":"5870"},{"Metabolite":"Linoleic acid","A01-01_57_1_1697":"2146","A01-02_57_1_1698":"384","A02-01_58_1_1699":"0","A02-02_58_1_1700":"236","A03-01_59_1_1701":"0","A03-02_59_1_1702":"0","B01-01_60_1_1703":"492","B01-02_60_1_1704":"440","B02-01_61_1_1705":"0","B02-02_61_1_1706":"842","B03-01_62_1_1707":"0","B03-02_62_1_1708":"0"},{"Metabolite":"L-Malic acid","A01-01_57_1_1697":"1760","A01-02_57_1_1698":"1854","A02-01_58_1_1699":"560","A02-02_58_1_1700":"584","A03-01_59_1_1701":"6304","A03-02_59_1_1702":"6880","B01-01_60_1_1703":"3570","B01-02_60_1_1704":"3808","B02-01_61_1_1705":"5474","B02-02_61_1_1706":"4530","B03-01_62_1_1707":"3938","B03-02_62_1_1708":"3170"},{"Metabolite":"L-Norleucine","A01-01_57_1_1697":"3992","A01-02_57_1_1698":"4148","A02-01_58_1_1699":"894","A02-02_58_1_1700":"0","A03-01_59_1_1701":"15514","A03-02_59_1_1702":"16502","B01-01_60_1_1703":"11386","B01-02_60_1_1704":"12198","B02-01_61_1_1705":"11792","B02-02_61_1_1706":"11778","B03-01_62_1_1707":"10556","B03-02_62_1_1708":"11590"},{"Metabolite":"L-Phenylalanine","A01-01_57_1_1697":"30690","A01-02_57_1_1698":"26904","A02-01_58_1_1699":"6576","A02-02_58_1_1700":"5648","A03-01_59_1_1701":"95314","A03-02_59_1_1702":"86310","B01-01_60_1_1703":"82998","B01-02_60_1_1704":"96906","B02-01_61_1_1705":"88588","B02-02_61_1_1706":"93732","B03-01_62_1_1707":"72714","B03-02_62_1_1708":"80956"},{"Metabolite":"L-Proline","A01-01_57_1_1697":"3184","A01-02_57_1_1698":"3150","A02-01_58_1_1699":"850","A02-02_58_1_1700":"874","A03-01_59_1_1701":"7798","A03-02_59_1_1702":"7786","B01-01_60_1_1703":"9186","B01-02_60_1_1704":"9962","B02-01_61_1_1705":"10224","B02-02_61_1_1706":"8902","B03-01_62_1_1707":"8098","B03-02_62_1_1708":"9704"},{"Metabolite":"L-Tryptophan","A01-01_57_1_1697":"4508","A01-02_57_1_1698":"4180","A02-01_58_1_1699":"1340","A02-02_58_1_1700":"866","A03-01_59_1_1701":"15472","A03-02_59_1_1702":"15374","B01-01_60_1_1703":"20744","B01-02_60_1_1704":"19716","B02-01_61_1_1705":"17730","B02-02_61_1_1706":"14276","B03-01_62_1_1707":"16732","B03-02_62_1_1708":"10542"},{"Metabolite":"m-Coumaric acid","A01-01_57_1_1697":"0","A01-02_57_1_1698":"0","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"0","A03-02_59_1_1702":"23086","B01-01_60_1_1703":"26122","B01-02_60_1_1704":"0","B02-01_61_1_1705":"0","B02-02_61_1_1706":"0","B03-01_62_1_1707":"0","B03-02_62_1_1708":"0"},{"Metabolite":"Medroxyprogesterone","A01-01_57_1_1697":"4692","A01-02_57_1_1698":"4572","A02-01_58_1_1699":"376","A02-02_58_1_1700":"516","A03-01_59_1_1701":"7400","A03-02_59_1_1702":"6400","B01-01_60_1_1703":"0","B01-02_60_1_1704":"0","B02-01_61_1_1705":"0","B02-02_61_1_1706":"4922","B03-01_62_1_1707":"7262","B03-02_62_1_1708":"6966"},{"Metabolite":"Melatonin","A01-01_57_1_1697":"1610","A01-02_57_1_1698":"2318","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"1734","A03-02_59_1_1702":"2138","B01-01_60_1_1703":"2380","B01-02_60_1_1704":"2542","B02-01_61_1_1705":"2844","B02-02_61_1_1706":"2508","B03-01_62_1_1707":"1702","B03-02_62_1_1708":"1614"},{"Metabolite":"Metoprolol","A01-01_57_1_1697":"11128","A01-02_57_1_1698":"11586","A02-01_58_1_1699":"1168","A02-02_58_1_1700":"1022","A03-01_59_1_1701":"14856","A03-02_59_1_1702":"16584","B01-01_60_1_1703":"16510","B01-02_60_1_1704":"14536","B02-01_61_1_1705":"19052","B02-02_61_1_1706":"19746","B03-01_62_1_1707":"16904","B03-02_62_1_1708":"13544"},{"Metabolite":"N-Acetylglutamic acid","A01-01_57_1_1697":"1810","A01-02_57_1_1698":"2088","A02-01_58_1_1699":"494","A02-02_58_1_1700":"0","A03-01_59_1_1701":"8414","A03-02_59_1_1702":"7344","B01-01_60_1_1703":"5784","B01-02_60_1_1704":"5086","B02-01_61_1_1705":"5182","B02-02_61_1_1706":"4868","B03-01_62_1_1707":"3926","B03-02_62_1_1708":"4278"},{"Metabolite":"N-Acetyl-L-aspartic acid","A01-01_57_1_1697":"12346","A01-02_57_1_1698":"13564","A02-01_58_1_1699":"2152","A02-02_58_1_1700":"2462","A03-01_59_1_1701":"33364","A03-02_59_1_1702":"33722","B01-01_60_1_1703":"27392","B01-02_60_1_1704":"25984","B02-01_61_1_1705":"22628","B02-02_61_1_1706":"22282","B03-01_62_1_1707":"18272","B03-02_62_1_1708":"16872"},{"Metabolite":"N-Acetyl-L-phenylalanine","A01-01_57_1_1697":"642","A01-02_57_1_1698":"526","A02-01_58_1_1699":"478","A02-02_58_1_1700":"288","A03-01_59_1_1701":"4296","A03-02_59_1_1702":"4248","B01-01_60_1_1703":"918","B01-02_60_1_1704":"958","B02-01_61_1_1705":"1810","B02-02_61_1_1706":"1366","B03-01_62_1_1707":"4504","B03-02_62_1_1708":"4104"},{"Metabolite":"N-Acetylneuraminic acid","A01-01_57_1_1697":"0","A01-02_57_1_1698":"0","A02-01_58_1_1699":"202","A02-02_58_1_1700":"0","A03-01_59_1_1701":"0","A03-02_59_1_1702":"0","B01-01_60_1_1703":"0","B01-02_60_1_1704":"1978","B02-01_61_1_1705":"0","B02-02_61_1_1706":"0","B03-01_62_1_1707":"0","B03-02_62_1_1708":"3696"},{"Metabolite":"N-Acetylputrescine","A01-01_57_1_1697":"3944","A01-02_57_1_1698":"4532","A02-01_58_1_1699":"1154","A02-02_58_1_1700":"1030","A03-01_59_1_1701":"5752","A03-02_59_1_1702":"4966","B01-01_60_1_1703":"5076","B01-02_60_1_1704":"6594","B02-01_61_1_1705":"5208","B02-02_61_1_1706":"4986","B03-01_62_1_1707":"3734","B03-02_62_1_1708":"3560"},{"Metabolite":"Niacinamide","A01-01_57_1_1697":"27998","A01-02_57_1_1698":"23194","A02-01_58_1_1699":"3284","A02-02_58_1_1700":"3488","A03-01_59_1_1701":"86272","A03-02_59_1_1702":"93986","B01-01_60_1_1703":"97482","B01-02_60_1_1704":"106950","B02-01_61_1_1705":"119042","B02-02_61_1_1706":"96064","B03-01_62_1_1707":"95524","B03-02_62_1_1708":"92296"},{"Metabolite":"Nicotinamide ribotide","A01-01_57_1_1697":"2220","A01-02_57_1_1698":"2500","A02-01_58_1_1699":"122","A02-02_58_1_1700":"324","A03-01_59_1_1701":"8538","A03-02_59_1_1702":"8082","B01-01_60_1_1703":"2066","B01-02_60_1_1704":"1978","B02-01_61_1_1705":"1794","B02-02_61_1_1706":"1526","B03-01_62_1_1707":"1702","B03-02_62_1_1708":"1548"},{"Metabolite":"N-Methyl-a-aminoisobutyric acid","A01-01_57_1_1697":"2284","A01-02_57_1_1698":"2588","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"5596","A03-02_59_1_1702":"6356","B01-01_60_1_1703":"4352","B01-02_60_1_1704":"5520","B02-01_61_1_1705":"4984","B02-02_61_1_1706":"5574","B03-01_62_1_1707":"4388","B03-02_62_1_1708":"4604"},{"Metabolite":"N-Methyl-D-aspartic acid","A01-01_57_1_1697":"2754","A01-02_57_1_1698":"2020","A02-01_58_1_1699":"350","A02-02_58_1_1700":"494","A03-01_59_1_1701":"4968","A03-02_59_1_1702":"5644","B01-01_60_1_1703":"3900","B01-02_60_1_1704":"3776","B02-01_61_1_1705":"3654","B02-02_61_1_1706":"3642","B03-01_62_1_1707":"4334","B03-02_62_1_1708":"4382"},{"Metabolite":"Norepinephrine","A01-01_57_1_1697":"778","A01-02_57_1_1698":"1032","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"3688","A03-02_59_1_1702":"3898","B01-01_60_1_1703":"2670","B01-02_60_1_1704":"2524","B02-01_61_1_1705":"3444","B02-02_61_1_1706":"3076","B03-01_62_1_1707":"2462","B03-02_62_1_1708":"2900"},{"Metabolite":"Normetanephrine","A01-01_57_1_1697":"1078","A01-02_57_1_1698":"984","A02-01_58_1_1699":"0","A02-02_58_1_1700":"498","A03-01_59_1_1701":"5234","A03-02_59_1_1702":"6118","B01-01_60_1_1703":"3916","B01-02_60_1_1704":"3474","B02-01_61_1_1705":"5050","B02-02_61_1_1706":"3428","B03-01_62_1_1707":"3416","B03-02_62_1_1708":"3272"},{"Metabolite":"Nutriacholic acid","A01-01_57_1_1697":"0","A01-02_57_1_1698":"0","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"0","A03-02_59_1_1702":"0","B01-01_60_1_1703":"0","B01-02_60_1_1704":"0","B02-01_61_1_1705":"1984","B02-02_61_1_1706":"0","B03-01_62_1_1707":"3368","B03-02_62_1_1708":"0"},{"Metabolite":"o-Tyrosine","A01-01_57_1_1697":"7374","A01-02_57_1_1698":"6926","A02-01_58_1_1699":"1212","A02-02_58_1_1700":"1096","A03-01_59_1_1701":"28972","A03-02_59_1_1702":"26728","B01-01_60_1_1703":"26418","B01-02_60_1_1704":"24780","B02-01_61_1_1705":"27134","B02-02_61_1_1706":"26006","B03-01_62_1_1707":"21854","B03-02_62_1_1708":"25488"},{"Metabolite":"Oxypurinol","A01-01_57_1_1697":"23474","A01-02_57_1_1698":"21456","A02-01_58_1_1699":"3978","A02-02_58_1_1700":"2968","A03-01_59_1_1701":"65078","A03-02_59_1_1702":"67962","B01-01_60_1_1703":"27924","B01-02_60_1_1704":"29814","B02-01_61_1_1705":"29460","B02-02_61_1_1706":"30650","B03-01_62_1_1707":"25344","B03-02_62_1_1708":"23168"},{"Metabolite":"Pantothenic acid","A01-01_57_1_1697":"20010","A01-02_57_1_1698":"18008","A02-01_58_1_1699":"2854","A02-02_58_1_1700":"3346","A03-01_59_1_1701":"84970","A03-02_59_1_1702":"81762","B01-01_60_1_1703":"64414","B01-02_60_1_1704":"66506","B02-01_61_1_1705":"70090","B02-02_61_1_1706":"63242","B03-01_62_1_1707":"50694","B03-02_62_1_1708":"42494"},{"Metabolite":"PC(16:0/16:0)","A01-01_57_1_1697":"162","A01-02_57_1_1698":"0","A02-01_58_1_1699":"0","A02-02_58_1_1700":"254","A03-01_59_1_1701":"0","A03-02_59_1_1702":"0","B01-01_60_1_1703":"2238","B01-02_60_1_1704":"1984","B02-01_61_1_1705":"3016","B02-02_61_1_1706":"2314","B03-01_62_1_1707":"2898","B03-02_62_1_1708":"0"},{"Metabolite":"PC(18:1(9Z)/18:1(9Z))","A01-01_57_1_1697":"0","A01-02_57_1_1698":"0","A02-01_58_1_1699":"7904","A02-02_58_1_1700":"10498","A03-01_59_1_1701":"13534","A03-02_59_1_1702":"0","B01-01_60_1_1703":"40094","B01-02_60_1_1704":"159974","B02-01_61_1_1705":"0","B02-02_61_1_1706":"86818","B03-01_62_1_1707":"0","B03-02_62_1_1708":"0"},{"Metabolite":"Perillic acid","A01-01_57_1_1697":"866","A01-02_57_1_1698":"1210","A02-01_58_1_1699":"810","A02-02_58_1_1700":"808","A03-01_59_1_1701":"990","A03-02_59_1_1702":"856","B01-01_60_1_1703":"1390","B01-02_60_1_1704":"1432","B02-01_61_1_1705":"2718","B02-02_61_1_1706":"2824","B03-01_62_1_1707":"1072","B03-02_62_1_1708":"1356"},{"Metabolite":"Phenylacetaldehyde","A01-01_57_1_1697":"2258","A01-02_57_1_1698":"2350","A02-01_58_1_1699":"2662","A02-02_58_1_1700":"2790","A03-01_59_1_1701":"3636","A03-02_59_1_1702":"3834","B01-01_60_1_1703":"3516","B01-02_60_1_1704":"3644","B02-01_61_1_1705":"4536","B02-02_61_1_1706":"5072","B03-01_62_1_1707":"3096","B03-02_62_1_1708":"4086"},{"Metabolite":"Phenylpropanolamine","A01-01_57_1_1697":"1084","A01-02_57_1_1698":"1136","A02-01_58_1_1699":"386","A02-02_58_1_1700":"366","A03-01_59_1_1701":"590","A03-02_59_1_1702":"696","B01-01_60_1_1703":"3184","B01-02_60_1_1704":"3100","B02-01_61_1_1705":"3768","B02-02_61_1_1706":"3030","B03-01_62_1_1707":"1622","B03-02_62_1_1708":"932"},{"Metabolite":"Phosphoric acid","A01-01_57_1_1697":"4006","A01-02_57_1_1698":"3594","A02-01_58_1_1699":"1854","A02-02_58_1_1700":"1848","A03-01_59_1_1701":"7542","A03-02_59_1_1702":"7622","B01-01_60_1_1703":"6454","B01-02_60_1_1704":"6958","B02-01_61_1_1705":"8066","B02-02_61_1_1706":"6470","B03-01_62_1_1707":"5758","B03-02_62_1_1708":"7526"},{"Metabolite":"Picolinic acid","A01-01_57_1_1697":"674","A01-02_57_1_1698":"708","A02-01_58_1_1699":"178","A02-02_58_1_1700":"188","A03-01_59_1_1701":"1272","A03-02_59_1_1702":"1552","B01-01_60_1_1703":"1920","B01-02_60_1_1704":"2300","B02-01_61_1_1705":"2810","B02-02_61_1_1706":"2298","B03-01_62_1_1707":"2174","B03-02_62_1_1708":"1808"},{"Metabolite":"Pregnenolone","A01-01_57_1_1697":"0","A01-02_57_1_1698":"0","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"0","A03-02_59_1_1702":"1258","B01-01_60_1_1703":"0","B01-02_60_1_1704":"0","B02-01_61_1_1705":"3838","B02-02_61_1_1706":"0","B03-01_62_1_1707":"2718","B03-02_62_1_1708":"0"},{"Metabolite":"Propanal","A01-01_57_1_1697":"55040","A01-02_57_1_1698":"55120","A02-01_58_1_1699":"56612","A02-02_58_1_1700":"57180","A03-01_59_1_1701":"33928","A03-02_59_1_1702":"36302","B01-01_60_1_1703":"45354","B01-02_60_1_1704":"45712","B02-01_61_1_1705":"38240","B02-02_61_1_1706":"38292","B03-01_62_1_1707":"34020","B03-02_62_1_1708":"32178"},{"Metabolite":"Protocatechuic acid","A01-01_57_1_1697":"8116","A01-02_57_1_1698":"8498","A02-01_58_1_1699":"712","A02-02_58_1_1700":"588","A03-01_59_1_1701":"6686","A03-02_59_1_1702":"7054","B01-01_60_1_1703":"6532","B01-02_60_1_1704":"6878","B02-01_61_1_1705":"7456","B02-02_61_1_1706":"6306","B03-01_62_1_1707":"7430","B03-02_62_1_1708":"8362"},{"Metabolite":"Pyridine","A01-01_57_1_1697":"4472","A01-02_57_1_1698":"4084","A02-01_58_1_1699":"668","A02-02_58_1_1700":"806","A03-01_59_1_1701":"19382","A03-02_59_1_1702":"20804","B01-01_60_1_1703":"23514","B01-02_60_1_1704":"26354","B02-01_61_1_1705":"24970","B02-02_61_1_1706":"24846","B03-01_62_1_1707":"20584","B03-02_62_1_1708":"0"},{"Metabolite":"Pyridoxal 5'-phosphate","A01-01_57_1_1697":"1828","A01-02_57_1_1698":"2046","A02-01_58_1_1699":"1710","A02-02_58_1_1700":"2068","A03-01_59_1_1701":"1804","A03-02_59_1_1702":"2164","B01-01_60_1_1703":"0","B01-02_60_1_1704":"0","B02-01_61_1_1705":"1750","B02-02_61_1_1706":"1748","B03-01_62_1_1707":"1862","B03-02_62_1_1708":"1662"},{"Metabolite":"Pyroglutamic acid","A01-01_57_1_1697":"44040","A01-02_57_1_1698":"49456","A02-01_58_1_1699":"7674","A02-02_58_1_1700":"8194","A03-01_59_1_1701":"186908","A03-02_59_1_1702":"182428","B01-01_60_1_1703":"171826","B01-02_60_1_1704":"177558","B02-01_61_1_1705":"179348","B02-02_61_1_1706":"195082","B03-01_62_1_1707":"181230","B03-02_62_1_1708":"166108"},{"Metabolite":"Quinaldic acid","A01-01_57_1_1697":"1280","A01-02_57_1_1698":"1400","A02-01_58_1_1699":"254","A02-02_58_1_1700":"238","A03-01_59_1_1701":"6784","A03-02_59_1_1702":"7546","B01-01_60_1_1703":"6680","B01-02_60_1_1704":"6334","B02-01_61_1_1705":"7234","B02-02_61_1_1706":"6536","B03-01_62_1_1707":"5768","B03-02_62_1_1708":"5500"},{"Metabolite":"Salbutamol","A01-01_57_1_1697":"2850","A01-02_57_1_1698":"2490","A02-01_58_1_1699":"452","A02-02_58_1_1700":"572","A03-01_59_1_1701":"3616","A03-02_59_1_1702":"3132","B01-01_60_1_1703":"3162","B01-02_60_1_1704":"3256","B02-01_61_1_1705":"0","B02-02_61_1_1706":"3802","B03-01_62_1_1707":"2652","B03-02_62_1_1708":"2774"},{"Metabolite":"Sphinganine","A01-01_57_1_1697":"658","A01-02_57_1_1698":"626","A02-01_58_1_1699":"640","A02-02_58_1_1700":"816","A03-01_59_1_1701":"2988","A03-02_59_1_1702":"0","B01-01_60_1_1703":"434","B01-02_60_1_1704":"578","B02-01_61_1_1705":"448","B02-02_61_1_1706":"630","B03-01_62_1_1707":"456","B03-02_62_1_1708":"622"},{"Metabolite":"Sphingosine","A01-01_57_1_1697":"1208","A01-02_57_1_1698":"1218","A02-01_58_1_1699":"2300","A02-02_58_1_1700":"2014","A03-01_59_1_1701":"10452","A03-02_59_1_1702":"0","B01-01_60_1_1703":"1152","B01-02_60_1_1704":"1322","B02-01_61_1_1705":"2358","B02-02_61_1_1706":"1864","B03-01_62_1_1707":"1096","B03-02_62_1_1708":"0"},{"Metabolite":"Succinic acid","A01-01_57_1_1697":"304","A01-02_57_1_1698":"390","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"980","A03-02_59_1_1702":"1030","B01-01_60_1_1703":"1870","B01-02_60_1_1704":"2448","B02-01_61_1_1705":"3546","B02-02_61_1_1706":"3396","B03-01_62_1_1707":"4756","B03-02_62_1_1708":"4804"},{"Metabolite":"Tetracosanoic acid","A01-01_57_1_1697":"6966","A01-02_57_1_1698":"0","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"0","A03-02_59_1_1702":"5348","B01-01_60_1_1703":"0","B01-02_60_1_1704":"0","B02-01_61_1_1705":"19850","B02-02_61_1_1706":"0","B03-01_62_1_1707":"0","B03-02_62_1_1708":"0"},{"Metabolite":"Threonic acid","A01-01_57_1_1697":"0","A01-02_57_1_1698":"0","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"45728","A03-02_59_1_1702":"140548","B01-01_60_1_1703":"194540","B01-02_60_1_1704":"0","B02-01_61_1_1705":"47662","B02-02_61_1_1706":"0","B03-01_62_1_1707":"19464","B03-02_62_1_1708":"0"},{"Metabolite":"Tolnaftate","A01-01_57_1_1697":"1200","A01-02_57_1_1698":"1336","A02-01_58_1_1699":"1386","A02-02_58_1_1700":"1688","A03-01_59_1_1701":"1628","A03-02_59_1_1702":"1688","B01-01_60_1_1703":"2712","B01-02_60_1_1704":"1812","B02-01_61_1_1705":"2790","B02-02_61_1_1706":"2068","B03-01_62_1_1707":"1936","B03-02_62_1_1708":"1858"},{"Metabolite":"Trans-Aconitic acid","A01-01_57_1_1697":"1690","A01-02_57_1_1698":"1756","A02-01_58_1_1699":"2132","A02-02_58_1_1700":"1704","A03-01_59_1_1701":"0","A03-02_59_1_1702":"1920","B01-01_60_1_1703":"0","B01-02_60_1_1704":"1514","B02-01_61_1_1705":"0","B02-02_61_1_1706":"1700","B03-01_62_1_1707":"1416","B03-02_62_1_1708":"0"},{"Metabolite":"Traumatic acid","A01-01_57_1_1697":"482","A01-02_57_1_1698":"0","A02-01_58_1_1699":"968","A02-02_58_1_1700":"0","A03-01_59_1_1701":"1644","A03-02_59_1_1702":"0","B01-01_60_1_1703":"0","B01-02_60_1_1704":"1544","B02-01_61_1_1705":"0","B02-02_61_1_1706":"2342","B03-01_62_1_1707":"1584","B03-02_62_1_1708":"0"},{"Metabolite":"Trimethylamine","A01-01_57_1_1697":"10862","A01-02_57_1_1698":"12998","A02-01_58_1_1699":"2454","A02-02_58_1_1700":"2286","A03-01_59_1_1701":"33158","A03-02_59_1_1702":"30906","B01-01_60_1_1703":"26642","B01-02_60_1_1704":"30224","B02-01_61_1_1705":"29456","B02-02_61_1_1706":"26948","B03-01_62_1_1707":"28504","B03-02_62_1_1708":"25630"},{"Metabolite":"Tryptamine","A01-01_57_1_1697":"0","A01-02_57_1_1698":"0","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"0","A03-02_59_1_1702":"29086","B01-01_60_1_1703":"0","B01-02_60_1_1704":"0","B02-01_61_1_1705":"0","B02-02_61_1_1706":"0","B03-01_62_1_1707":"0","B03-02_62_1_1708":"0"},{"Metabolite":"Umbelliferone","A01-01_57_1_1697":"1222","A01-02_57_1_1698":"2040","A02-01_58_1_1699":"1292","A02-02_58_1_1700":"718","A03-01_59_1_1701":"1998","A03-02_59_1_1702":"1770","B01-01_60_1_1703":"1084","B01-02_60_1_1704":"1674","B02-01_61_1_1705":"1682","B02-02_61_1_1706":"1748","B03-01_62_1_1707":"1408","B03-02_62_1_1708":"2096"},{"Metabolite":"Uracil","A01-01_57_1_1697":"6188","A01-02_57_1_1698":"6306","A02-01_58_1_1699":"1004","A02-02_58_1_1700":"1266","A03-01_59_1_1701":"22266","A03-02_59_1_1702":"22842","B01-01_60_1_1703":"9752","B01-02_60_1_1704":"10956","B02-01_61_1_1705":"12818","B02-02_61_1_1706":"11806","B03-01_62_1_1707":"9738","B03-02_62_1_1708":"11302"},{"Metabolite":"Ureidosuccinic acid","A01-01_57_1_1697":"0","A01-02_57_1_1698":"0","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"0","A03-02_59_1_1702":"0","B01-01_60_1_1703":"34032","B01-02_60_1_1704":"0","B02-01_61_1_1705":"0","B02-02_61_1_1706":"0","B03-01_62_1_1707":"0","B03-02_62_1_1708":"10598"},{"Metabolite":"Uridine","A01-01_57_1_1697":"7072","A01-02_57_1_1698":"6022","A02-01_58_1_1699":"0","A02-02_58_1_1700":"0","A03-01_59_1_1701":"30584","A03-02_59_1_1702":"31254","B01-01_60_1_1703":"10442","B01-02_60_1_1704":"10454","B02-01_61_1_1705":"14460","B02-02_61_1_1706":"14686","B03-01_62_1_1707":"10692","B03-02_62_1_1708":"11986"},{"Metabolite":"Uridine 5'-monophosphate","A01-01_57_1_1697":"528","A01-02_57_1_1698":"412","A02-01_58_1_1699":"154","A02-02_58_1_1700":"0","A03-01_59_1_1701":"2276","A03-02_59_1_1702":"2158","B01-01_60_1_1703":"19192","B01-02_60_1_1704":"18618","B02-01_61_1_1705":"16942","B02-02_61_1_1706":"15510","B03-01_62_1_1707":"13220","B03-02_62_1_1708":"14224"},{"Metabolite":"Uridine diphosphate-N-acetylglucosamine","A01-01_57_1_1697":"4026","A01-02_57_1_1698":"3736","A02-01_58_1_1699":"1224","A02-02_58_1_1700":"1618","A03-01_59_1_1701":"11918","A03-02_59_1_1702":"11334","B01-01_60_1_1703":"12768","B01-02_60_1_1704":"12652","B02-01_61_1_1705":"11430","B02-02_61_1_1706":"10636","B03-01_62_1_1707":"14114","B03-02_62_1_1708":"14682"},{"Metabolite":"Urocanic acid","A01-01_57_1_1697":"1844","A01-02_57_1_1698":"3078","A02-01_58_1_1699":"416","A02-02_58_1_1700":"244","A03-01_59_1_1701":"688","A03-02_59_1_1702":"332","B01-01_60_1_1703":"6368","B01-02_60_1_1704":"5996","B02-01_61_1_1705":"10382","B02-02_61_1_1706":"9622","B03-01_62_1_1707":"1046","B03-02_62_1_1708":"960"}],

"Metabolites":[{"Metabolite":"1,3-Dimethyluric acid","RT [min]":"11,77","m/z meas.":"197,07091","M meas.":"196,06364","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C7H8N4O3","AQ":"1100"},{"Metabolite":"16-Dehydroprogesterone","RT [min]":"15,31","m/z meas.":"313,21995","M meas.":"312,21267","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C21H28O2","AQ":"1100"},{"Metabolite":"1-Butanol","RT [min]":"22,64","m/z meas.":"75,08273","M meas.":"74,07545","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C4H10O","AQ":"1120"},{"Metabolite":"2,5-Furandicarboxylic acid","RT [min]":"0,84","m/z meas.":"157,01761","M meas.":"156,01033","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H4O5","AQ":"1100"},{"Metabolite":"2-Hydroxycaproic acid","RT [min]":"10,41","m/z meas.":"133,08571","M meas.":"132,07844","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H12O3","AQ":"2100"},{"Metabolite":"2-Hydroxyphenethylamine","RT [min]":"7,27","m/z meas.":"138,09106","M meas.":"137,08378","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C8H11NO","AQ":"2120"},{"Metabolite":"2-Phenylaminoadenosine","RT [min]":"13,71","m/z meas.":"359,14796","M meas.":"358,14069","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C16H18N6O4","AQ":"1110"},{"Metabolite":"2-Pyrrolidinone","RT [min]":"1,25","m/z meas.":"86,06025","M meas.":"85,05298","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C4H7NO","AQ":"2220"},{"Metabolite":"3,5-Dimethoxyphenol","RT [min]":"9,11","m/z meas.":"155,06978","M meas.":"154,0625","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C8H10O3","AQ":"2120"},{"Metabolite":"3-Hexenedioic acid","RT [min]":"7,4","m/z meas.":"145,04867","M meas.":"144,0414","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H8O4","AQ":"1110"},{"Metabolite":"3-Hydroxymethylglutaric acid","RT [min]":"1,5","m/z meas.":"163,06024","M meas.":"162,05296","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H10O5","AQ":"2100"},{"Metabolite":"3-Methoxyphenylacetic acid","RT [min]":"11,07","m/z meas.":"167,0714","M meas.":"166,06413","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C9H10O3","AQ":"2110"},{"Metabolite":"3-Methylindole","RT [min]":"14,57","m/z meas.":"132,08049","M meas.":"131,07322","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C9H9N","AQ":"2120"},{"Metabolite":"5-Dodecenoic acid","RT [min]":"17,44","m/z meas.":"199,16732","M meas.":"198,16004","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C12H22O2","AQ":"2100"},{"Metabolite":"5-Hydroxytryptophol","RT [min]":"10,84","m/z meas.":"178,08658","M meas.":"177,0793","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C10H11NO2","AQ":"2110"},{"Metabolite":"5-Methoxytryptophol","RT [min]":"10,52","m/z meas.":"192,10094","M meas.":"191,09366","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C11H13NO2","AQ":"2110"},{"Metabolite":"5'-Methylthioadenosine","RT [min]":"7,42","m/z meas.":"298,09683","M meas.":"297,08956","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C11H15N5O3S","AQ":"2110"},{"Metabolite":"5-Phenylvaleric acid","RT [min]":"11,53","m/z meas.":"179,10662","M meas.":"178,09934","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C11H14O2","AQ":"2100"},{"Metabolite":"6-Dimethylaminopurine","RT [min]":"1,24","m/z meas.":"164,09196","M meas.":"163,08469","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C7H9N5","AQ":"2120"},{"Metabolite":"6-Methyladenine","RT [min]":"4,65","m/z meas.":"150,07811","M meas.":"149,07083","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H7N5","AQ":"2120"},{"Metabolite":"7-Methylguanine","RT [min]":"4,13","m/z meas.":"166,07284","M meas.":"165,06557","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H7N5O","AQ":"2120"},{"Metabolite":"9-Methyluric acid","RT [min]":"9,31","m/z meas.":"183,05395","M meas.":"182,04668","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H6N4O3","AQ":"1100"},{"Metabolite":"Acetic acid","RT [min]":"0,34","m/z meas.":"61,02937","M meas.":"60,02209","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C2H4O2","AQ":"2020"},{"Metabolite":"Acetone","RT [min]":"21,46","m/z meas.":"59,04994","M meas.":"58,04267","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C3H6O","AQ":"2020"},{"Metabolite":"Adenine","RT [min]":"3,12","m/z meas.":"136,06046","M meas.":"135,05319","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C5H5N5","AQ":"2110"},{"Metabolite":"Adenosine monophosphate","RT [min]":"3,14","m/z meas.":"348,06982","M meas.":"347,06254","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C10H14N5O7P","AQ":"2220"},{"Metabolite":"ADP","RT [min]":"5,79","m/z meas.":"428,03576","M meas.":"427,02848","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C10H15N5O10P2","AQ":"2110"},{"Metabolite":"All-trans-retinoic acid","RT [min]":"14,05","m/z meas.":"301,21154","M meas.":"300,20427","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C20H28O2","AQ":"1100"},{"Metabolite":"Alpha-Aspartyl-lysine","RT [min]":"13,06","m/z meas.":"262,14377","M meas.":"261,1365","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C10H19N3O5","AQ":"1110"},{"Metabolite":"Aniline","RT [min]":"16,5","m/z meas.":"94,06526","M meas.":"93,05798","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H7N","AQ":"2110"},{"Metabolite":"Asymmetric dimethylarginine","RT [min]":"1,41","m/z meas.":"203,15009","M meas.":"202,14281","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C8H18N4O2","AQ":"2210"},{"Metabolite":"Atenolol","RT [min]":"8,42","m/z meas.":"267,17033","M meas.":"266,16305","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C14H22N2O3","AQ":"2100"},{"Metabolite":"Benzenebutanoic acid","RT [min]":"9,55","m/z meas.":"165,08657","M meas.":"164,07929","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C10H12O2","AQ":"1100"},{"Metabolite":"Benzoic acid","RT [min]":"13,05","m/z meas.":"123,04271","M meas.":"122,03543","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C7H6O2","AQ":"2110"},{"Metabolite":"Butanone","RT [min]":"0,82","m/z meas.":"73,06514","M meas.":"72,05786","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C4H8O","AQ":"2220"},{"Metabolite":"Cinnamic acid","RT [min]":"7,18","m/z meas.":"149,05962","M meas.":"148,05234","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C9H8O2","AQ":"2120"},{"Metabolite":"Cis-Aconitic acid","RT [min]":"1,95","m/z meas.":"175,01887","M meas.":"174,01159","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H6O6","AQ":"1120"},{"Metabolite":"Citicoline","RT [min]":"1,38","m/z meas.":"489,11593","M meas.":"488,10846","Ions":"[M+H]+, [M+Na]+","MS/MS":"TRUE","Molecular Formula":"C14H26N4O11P2","AQ":"2120"},{"Metabolite":"Creatine","RT [min]":"1,29","m/z meas.":"132,07691","M meas.":"131,06963","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C4H9N3O2","AQ":"2220"},{"Metabolite":"Cyclic AMP","RT [min]":"5,74","m/z meas.":"330,05896","M meas.":"329,05169","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C10H12N5O6P","AQ":"2110"},{"Metabolite":"Cytidine","RT [min]":"2,47","m/z meas.":"244,09275","M meas.":"243,08547","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C9H13N3O5","AQ":"2110"},{"Metabolite":"Cytidine monophosphate","RT [min]":"1,34","m/z meas.":"324,05978","M meas.":"323,05251","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C9H14N3O8P","AQ":"2110"},{"Metabolite":"Cytosine","RT [min]":"1,76","m/z meas.":"112,05049","M meas.":"111,04321","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C4H5N3O","AQ":"2200"},{"Metabolite":"D-Alanine","RT [min]":"1,31","m/z meas.":"90,0559","M meas.":"89,04862","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C3H7NO2","AQ":"2220"},{"Metabolite":"Dehydroascorbic acid","RT [min]":"0,84","m/z meas.":"175,02725","M meas.":"174,01997","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H6O6","AQ":"1100"},{"Metabolite":"Deoxyguanosine","RT [min]":"6,96","m/z meas.":"268,10347","M meas.":"267,09619","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C10H13N5O4","AQ":"2120"},{"Metabolite":"Dextromethorphan","RT [min]":"12,99","m/z meas.":"272,20111","M meas.":"271,19384","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C18H25NO","AQ":"2120"},{"Metabolite":"D-Glucurono-6,3-lactone","RT [min]":"2,14","m/z meas.":"177,03453","M meas.":"176,02726","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H8O6","AQ":"1110"},{"Metabolite":"Diethanolamine","RT [min]":"2,21","m/z meas.":"106,08631","M meas.":"105,07903","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C4H11NO2","AQ":"2120"},{"Metabolite":"DL-2-aminooctanoic acid","RT [min]":"1,7","m/z meas.":"160,13324","M meas.":"159,12597","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C8H17NO2","AQ":"2100"},{"Metabolite":"Elaidic acid","RT [min]":"18,27","m/z meas.":"283,26419","M meas.":"282,25716","Ions":"[M+H]+, [M-H2O+H]+","MS/MS":"TRUE","Molecular Formula":"C18H34O2","AQ":"2210"},{"Metabolite":"Flavin mononucleotide","RT [min]":"7,83","m/z meas.":"457,1139","M meas.":"456,10663","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C17H21N4O9P","AQ":"1100"},{"Metabolite":"Flavone","RT [min]":"16,24","m/z meas.":"223,07723","M meas.":"222,06995","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C15H10O2","AQ":"2110"},{"Metabolite":"Glutathione","RT [min]":"2,74","m/z meas.":"308,09093","M meas.":"307,08365","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C10H17N3O6S","AQ":"2110"},{"Metabolite":"Glycerophosphocholine","RT [min]":"1,23","m/z meas.":"258,11049","M meas.":"257,10321","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C8H20NO6P","AQ":"2220"},{"Metabolite":"Guaifenesin","RT [min]":"9,9","m/z meas.":"199,09273","M meas.":"198,08545","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C10H14O4","AQ":"1100"},{"Metabolite":"Guanidine","RT [min]":"0,85","m/z meas.":"60,05282","M meas.":"59,04554","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"CH5N3","AQ":"1100"},{"Metabolite":"Guanine","RT [min]":"6,98","m/z meas.":"152,05635","M meas.":"151,04907","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C5H5N5O","AQ":"2110"},{"Metabolite":"Guanosine","RT [min]":"6,99","m/z meas.":"284,09873","M meas.":"283,09145","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C10H13N5O5","AQ":"2120"},{"Metabolite":"Guanosine monophosphate","RT [min]":"3,54","m/z meas.":"364,06485","M meas.":"363,05757","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C10H14N5O8P","AQ":"2220"},{"Metabolite":"Homocitrulline","RT [min]":"8,52","m/z meas.":"190,12336","M meas.":"189,11608","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C7H15N3O3","AQ":"1100"},{"Metabolite":"Hyodeoxycholic acid","RT [min]":"20,39","m/z meas.":"393,29499","M meas.":"392,28771","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C24H40O4","AQ":"1200"},{"Metabolite":"Hypoxanthine","RT [min]":"6,99","m/z meas.":"137,04539","M meas.":"136,03811","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C5H4N4O","AQ":"2120"},{"Metabolite":"Ibuprofen","RT [min]":"20,62","m/z meas.":"207,1353","M meas.":"206,12802","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C13H18O2","AQ":"1100"},{"Metabolite":"Indole","RT [min]":"14,57","m/z meas.":"118,0626","M meas.":"117,05533","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C8H7N","AQ":"1120"},{"Metabolite":"Indoleacrylic acid","RT [min]":"7,58","m/z meas.":"188,07067","M meas.":"187,06339","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C11H9NO2","AQ":"2120"},{"Metabolite":"Inosine","RT [min]":"7","m/z meas.":"269,08772","M meas.":"268,08045","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C10H12N4O5","AQ":"2120"},{"Metabolite":"Isobutyric acid","RT [min]":"5,77","m/z meas.":"89,05893","M meas.":"88,05165","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C4H8O2","AQ":"2120"},{"Metabolite":"Isoferulic acid","RT [min]":"9,11","m/z meas.":"195,06314","M meas.":"194,05587","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C10H10O4","AQ":"1120"},{"Metabolite":"Isovalerylcarnitine","RT [min]":"11,14","m/z meas.":"246,16664","M meas.":"245,15936","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C12H23NO4","AQ":"1110"},{"Metabolite":"L-Acetylcarnitine","RT [min]":"2,28","m/z meas.":"204,12307","M meas.":"203,1158","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C9H17NO4","AQ":"2220"},{"Metabolite":"L-Arginine","RT [min]":"1,05","m/z meas.":"175,11925","M meas.":"174,11197","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H14N4O2","AQ":"2220"},{"Metabolite":"L-Aspartic acid","RT [min]":"2,44","m/z meas.":"134,04465","M meas.":"133,03735","Ions":"[M+H]+, [M-H2O+H]+","MS/MS":"TRUE","Molecular Formula":"C4H7NO4","AQ":"2220"},{"Metabolite":"L-Carnitine","RT [min]":"1,2","m/z meas.":"162,1127","M meas.":"161,10543","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C7H15NO3","AQ":"2220"},{"Metabolite":"L-Dopa","RT [min]":"7,28","m/z meas.":"198,07574","M meas.":"197,06846","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C9H11NO4","AQ":"2120"},{"Metabolite":"L-Glutamic acid","RT [min]":"1,21","m/z meas.":"148,06061","M meas.":"147,05334","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C5H9NO4","AQ":"2120"},{"Metabolite":"Linoleic acid","RT [min]":"18,69","m/z meas.":"281,24745","M meas.":"280,24017","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C18H32O2","AQ":"2200"},{"Metabolite":"L-Malic acid","RT [min]":"6,99","m/z meas.":"135,02949","M meas.":"134,02222","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C4H6O5","AQ":"2100"},{"Metabolite":"L-Norleucine","RT [min]":"4,35","m/z meas.":"132,10137","M meas.":"131,09409","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H13NO2","AQ":"2220"},{"Metabolite":"L-Phenylalanine","RT [min]":"7,17","m/z meas.":"166,08621","M meas.":"165,07893","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C9H11NO2","AQ":"2120"},{"Metabolite":"L-Proline","RT [min]":"1,32","m/z meas.":"116,07063","M meas.":"115,06335","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C5H9NO2","AQ":"2220"},{"Metabolite":"L-Tryptophan","RT [min]":"7,58","m/z meas.":"205,09672","M meas.":"204,08945","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C11H12N2O2","AQ":"2120"},{"Metabolite":"m-Coumaric acid","RT [min]":"4,62","m/z meas.":"165,05234","M meas.":"164,04577","Ions":"[M+H]+, [M-H2O+H]+, [M+H]+","MS/MS":"TRUE","Molecular Formula":"C9H8O3","AQ":"2220"},{"Metabolite":"Medroxyprogesterone","RT [min]":"7,33","m/z meas.":"173,12319","M meas.":"344,23183","Ions":"[M+H+H]2+","MS/MS":"TRUE","Molecular Formula":"C22H32O3","AQ":"2110"},{"Metabolite":"Melatonin","RT [min]":"7,8","m/z meas.":"233,12852","M meas.":"232,12124","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C13H16N2O2","AQ":"2110"},{"Metabolite":"Metoprolol","RT [min]":"7,97","m/z meas.":"268,19051","M meas.":"267,18323","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C15H25NO3","AQ":"2110"},{"Metabolite":"N-Acetylglutamic acid","RT [min]":"4","m/z meas.":"212,0521","M meas.":"189,0629","Ions":"[M+Na]+, [M+H]+, [M-H2O+H]+","MS/MS":"TRUE","Molecular Formula":"C7H11NO5","AQ":"2220"},{"Metabolite":"N-Acetyl-L-aspartic acid","RT [min]":"2,44","m/z meas.":"198,03763","M meas.":"175,04815","Ions":"[M+Na]+, [M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H9NO5","AQ":"2220"},{"Metabolite":"N-Acetyl-L-phenylalanine","RT [min]":"7,28","m/z meas.":"208,10031","M meas.":"207,09303","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C11H13NO3","AQ":"1100"},{"Metabolite":"N-Acetylneuraminic acid","RT [min]":"12,43","m/z meas.":"310,10949","M meas.":"309,10221","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C11H19NO9","AQ":"1110"},{"Metabolite":"N-Acetylputrescine","RT [min]":"1,26","m/z meas.":"131,11809","M meas.":"130,11081","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H14N2O","AQ":"2220"},{"Metabolite":"Niacinamide","RT [min]":"3,16","m/z meas.":"123,05473","M meas.":"122,04746","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H6N2O","AQ":"2120"},{"Metabolite":"Nicotinamide ribotide","RT [min]":"1,74","m/z meas.":"335,06432","M meas.":"334,05704","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C11H15N2O8P","AQ":"2200"},{"Metabolite":"N-Methyl-a-aminoisobutyric acid","RT [min]":"1,61","m/z meas.":"118,08625","M meas.":"117,07897","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C5H11NO2","AQ":"2110"},{"Metabolite":"N-Methyl-D-aspartic acid","RT [min]":"1,18","m/z meas.":"170,04264","M meas.":"147,05304","Ions":"[M+Na]+, [M+K]+","MS/MS":"TRUE","Molecular Formula":"C5H9NO4","AQ":"2100"},{"Metabolite":"Norepinephrine","RT [min]":"3,96","m/z meas.":"170,08057","M meas.":"169,07345","Ions":"[M+H]+, [M-H2O+H]+","MS/MS":"TRUE","Molecular Formula":"C8H11NO3","AQ":"2220"},{"Metabolite":"Normetanephrine","RT [min]":"7,3","m/z meas.":"184,09626","M meas.":"183,08898","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C9H13NO3","AQ":"2110"},{"Metabolite":"Nutriacholic acid","RT [min]":"16,55","m/z meas.":"391,28826","M meas.":"390,28099","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C24H38O4","AQ":"1100"},{"Metabolite":"o-Tyrosine","RT [min]":"4,62","m/z meas.":"182,08043","M meas.":"181,07315","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C9H11NO3","AQ":"2220"},{"Metabolite":"Oxypurinol","RT [min]":"4,5","m/z meas.":"153,04044","M meas.":"152,03316","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C5H4N4O2","AQ":"2120"},{"Metabolite":"Pantothenic acid","RT [min]":"7,3","m/z meas.":"220,1176","M meas.":"219,11017","Ions":"[M+H]+, [M+Na]+","MS/MS":"TRUE","Molecular Formula":"C9H17NO5","AQ":"2120"},{"Metabolite":"PC(16:0/16:0)","RT [min]":"12,99","m/z meas.":"734,57396","M meas.":"733,56669","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C40H80NO8P","AQ":"1000"},{"Metabolite":"PC(18:1(9Z)/18:1(9Z))","RT [min]":"18,08","m/z meas.":"786,59801","M meas.":"785,59067","Ions":"[M+H]+, [M-H2O+H]+","MS/MS":"TRUE","Molecular Formula":"C44H84NO8P","AQ":"1120"},{"Metabolite":"Perillic acid","RT [min]":"9,62","m/z meas.":"167,10662","M meas.":"166,09934","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C10H14O2","AQ":"2110"},{"Metabolite":"Phenylacetaldehyde","RT [min]":"12,86","m/z meas.":"121,06528","M meas.":"120,05801","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C8H8O","AQ":"2120"},{"Metabolite":"Phenylpropanolamine","RT [min]":"8,45","m/z meas.":"152,10621","M meas.":"151,09894","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C9H13NO","AQ":"2110"},{"Metabolite":"Phosphoric acid","RT [min]":"1,18","m/z meas.":"98,98442","M meas.":"97,97714","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"H3O4P","AQ":"2200"},{"Metabolite":"Picolinic acid","RT [min]":"1,76","m/z meas.":"124,03928","M meas.":"123,032","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H5NO2","AQ":"2100"},{"Metabolite":"Pregnenolone","RT [min]":"18,08","m/z meas.":"317,24375","M meas.":"316,23647","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C21H32O2","AQ":"1110"},{"Metabolite":"Propanal","RT [min]":"0,81","m/z meas.":"59,04942","M meas.":"58,04214","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C3H6O","AQ":"2120"},{"Metabolite":"Protocatechuic acid","RT [min]":"1,84","m/z meas.":"177,01952","M meas.":"154,03006","Ions":"[M+Na]+, [M-H2O+H]+, [M+H]+","MS/MS":"TRUE","Molecular Formula":"C7H6O4","AQ":"1110"},{"Metabolite":"Pyridine","RT [min]":"3,16","m/z meas.":"80,04931","M meas.":"79,04203","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C5H5N","AQ":"2220"},{"Metabolite":"Pyridoxal 5'-phosphate","RT [min]":"2,81","m/z meas.":"248,03475","M meas.":"247,02747","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C8H10NO6P","AQ":"1110"},{"Metabolite":"Pyroglutamic acid","RT [min]":"6,92","m/z meas.":"130,04952","M meas.":"129,04224","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C5H7NO3","AQ":"2120"},{"Metabolite":"Quinaldic acid","RT [min]":"6,61","m/z meas.":"174,0547","M meas.":"173,04742","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C10H7NO2","AQ":"2220"},{"Metabolite":"Salbutamol","RT [min]":"7,46","m/z meas.":"240,15607","M meas.":"239,14879","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C13H21NO3","AQ":"1110"},{"Metabolite":"Sphinganine","RT [min]":"12,91","m/z meas.":"302,30635","M meas.":"301,29907","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C18H39NO2","AQ":"2110"},{"Metabolite":"Sphingosine","RT [min]":"12,61","m/z meas.":"282,2824","M meas.":"299,28446","Ions":"[M-H2O+H]+, [M+H]+","MS/MS":"TRUE","Molecular Formula":"C18H37NO2","AQ":"1110"},{"Metabolite":"Succinic acid","RT [min]":"2,42","m/z meas.":"119,03507","M meas.":"118,0278","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C4H6O4","AQ":"2110"},{"Metabolite":"Tetracosanoic acid","RT [min]":"17,88","m/z meas.":"369,37319","M meas.":"368,36591","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C24H48O2","AQ":"2020"},{"Metabolite":"Threonic acid","RT [min]":"7,06","m/z meas.":"137,0447","M meas.":"136,03742","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C4H8O5","AQ":"2120"},{"Metabolite":"Tolnaftate","RT [min]":"8,62","m/z meas.":"308,11513","M meas.":"307,10785","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C19H17NOS","AQ":"1100"},{"Metabolite":"Trans-Aconitic acid","RT [min]":"22,06","m/z meas.":"175,02207","M meas.":"174,0148","Ions":"[M+H]+, [M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H6O6","AQ":"2100"},{"Metabolite":"Traumatic acid","RT [min]":"9,29","m/z meas.":"229,1423","M meas.":"228,13502","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C12H20O4","AQ":"2120"},{"Metabolite":"Trimethylamine","RT [min]":"1,07","m/z meas.":"60,081","M meas.":"59,07372","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C3H9N","AQ":"2120"},{"Metabolite":"Tryptamine","RT [min]":"16,03","m/z meas.":"161,10784","M meas.":"160,10056","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C10H12N2","AQ":"2120"},{"Metabolite":"Umbelliferone","RT [min]":"11,57","m/z meas.":"163,03476","M meas.":"162,02748","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C9H6O3","AQ":"1110"},{"Metabolite":"Uracil","RT [min]":"5,34","m/z meas.":"113,034","M meas.":"112,02672","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C4H4N2O2","AQ":"2010"},{"Metabolite":"Ureidosuccinic acid","RT [min]":"13,31","m/z meas.":"177,05518","M meas.":"176,04791","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C5H8N2O5","AQ":"1110"},{"Metabolite":"Uridine","RT [min]":"5,34","m/z meas.":"245,07608","M meas.":"244,06876","Ions":"[M+H]+, [M+Na]+, [M+H]+","MS/MS":"TRUE","Molecular Formula":"C9H12N2O6","AQ":"2020"},{"Metabolite":"Uridine 5'-monophosphate","RT [min]":"2,22","m/z meas.":"325,04371","M meas.":"324,03774","Ions":"[M+H]+, [M+Na]+","MS/MS":"TRUE","Molecular Formula":"C9H13N2O9P","AQ":"2210"},{"Metabolite":"Uridine diphosphate-N-acetylglucosamine","RT [min]":"1,82","m/z meas.":"608,09215","M meas.":"607,08406","Ions":"[M+H]+, [M+Na]+","MS/MS":"TRUE","Molecular Formula":"C17H27N3O17P2","AQ":"1220"},{"Metabolite":"Urocanic acid","RT [min]":"2,64","m/z meas.":"139,04934","M meas.":"138,04206","Ions":"[M+H]+","MS/MS":"TRUE","Molecular Formula":"C6H6N2O2","AQ":"2120"}]
}

}