{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002010","ANALYSIS_ID":"AN003276","VERSION":"1","CREATED_ON":"December 5, 2021, 7:45 pm"},

"PROJECT":{"PROJECT_TITLE":"Chemoresistant Ovarian Cancer Global Metabolomics","PROJECT_SUMMARY":"Chemoresistance remains the major barrier to effective ovarian cancer treatment. The molecular features and associated biological functions of this phenotype remain poorly understood. We developed carboplatin resistant cell line models using OVCAR5 and CaOV3 cell lines with the aim of identifying chemoresistance-specific molecular features. Mass spectrometry analysis was used to analyse the metabolome of these cell lines and was able to separate these populations based on their molecular features. It revealed signaling and metabolic perturbations in chemoresistant cell lines. A comprehensive analysis of a larger patient cohort, including advanced in vitro and in vivo models, promises to help better understand the molecular mechanisms of chemo-resistance and associated enhancement of migration and invasion.","INSTITUTE":"The University of South Australia","LAST_NAME":"Acland","FIRST_NAME":"Mitchell","ADDRESS":"Cnr North Terrace and Morphett Street, Adelaide SA 5000","EMAIL":"mitch.acland@gmail.com","PHONE":"0425460869"},

"STUDY":{"STUDY_TITLE":"Chemoresistant Ovarian Cancer Global Metabolomics","STUDY_SUMMARY":"Chemoresistance remains the major barrier to effective ovarian cancer treatment. The molecular features and associated biological functions of this phenotype remain poorly understood. We developed carboplatin resistant cell line models using OVCAR5 and CaOV3 cell lines with the aim of identifying chemoresistance-specific molecular features. Mass spectrometry analysis was used to analyse the metabolome of these cell lines and was able to separate these populations based on their molecular features. It revealed signaling and metabolic perturbations in chemoresistant cell lines. A comprehensive analysis of a larger patient cohort, including advanced in vitro and in vivo models, promises to help better understand the molecular mechanisms of chemo-resistance and associated enhancement of migration and invasion.","INSTITUTE":"The University of South Australia","LAST_NAME":"Acland","FIRST_NAME":"Mitchell","ADDRESS":"Cnr North Terrace and Morphett Street, Adelaide SA 5000","EMAIL":"mitch.acland@gmail.com","PHONE":"0425460869"},

"SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"OVCAR5_CBPR_1",
"Factors":{"Chemoresistance Status":"Resistant"},
"Additional sample data":{"Sample Type":"Experimental","RAW_FILE_NAME":"OVCAR5_CBPR_1"}
},
{
"Subject ID":"-",
"Sample ID":"OVCAR5_CBPR_2",
"Factors":{"Chemoresistance Status":"Resistant"},
"Additional sample data":{"Sample Type":"Experimental","RAW_FILE_NAME":"OVCAR5_CBPR_2"}
},
{
"Subject ID":"-",
"Sample ID":"OVCAR5_CBPR_3",
"Factors":{"Chemoresistance Status":"Resistant"},
"Additional sample data":{"Sample Type":"Experimental","RAW_FILE_NAME":"OVCAR5_CBPR_3"}
},
{
"Subject ID":"-",
"Sample ID":"OVCAR5_Parent_1",
"Factors":{"Chemoresistance Status":"Sensitive"},
"Additional sample data":{"Sample Type":"Experimental","RAW_FILE_NAME":"OVCAR5_Parent_1"}
},
{
"Subject ID":"-",
"Sample ID":"OVCAR5_Parent_2",
"Factors":{"Chemoresistance Status":"Sensitive"},
"Additional sample data":{"Sample Type":"Experimental","RAW_FILE_NAME":"OVCAR5_Parent_2"}
},
{
"Subject ID":"-",
"Sample ID":"OVCAR5_Parent_3",
"Factors":{"Chemoresistance Status":"Sensitive"},
"Additional sample data":{"Sample Type":"Experimental","RAW_FILE_NAME":"OVCAR5_Parent_3"}
},
{
"Subject ID":"-",
"Sample ID":"CaOV3_CBPR_1",
"Factors":{"Chemoresistance Status":"Resistant"},
"Additional sample data":{"Sample Type":"Experimental","RAW_FILE_NAME":"CaOV3_CBPR_1"}
},
{
"Subject ID":"-",
"Sample ID":"CaOV3_CBPR_2",
"Factors":{"Chemoresistance Status":"Resistant"},
"Additional sample data":{"Sample Type":"Experimental","RAW_FILE_NAME":"CaOV3_CBPR_2"}
},
{
"Subject ID":"-",
"Sample ID":"CaOV3_CBPR_3",
"Factors":{"Chemoresistance Status":"Resistant"},
"Additional sample data":{"Sample Type":"Experimental","RAW_FILE_NAME":"CaOV3_CBPR_3"}
},
{
"Subject ID":"-",
"Sample ID":"CaOV3_Parent_1",
"Factors":{"Chemoresistance Status":"Sensitive"},
"Additional sample data":{"Sample Type":"Experimental","RAW_FILE_NAME":"CaOV3_Parent_1"}
},
{
"Subject ID":"-",
"Sample ID":"CaOV3_Parent_2",
"Factors":{"Chemoresistance Status":"Sensitive"},
"Additional sample data":{"Sample Type":"Experimental","RAW_FILE_NAME":"CaOV3_Parent_2"}
},
{
"Subject ID":"-",
"Sample ID":"CaOV3_Parent_3",
"Factors":{"Chemoresistance Status":"Sensitive"},
"Additional sample data":{"Sample Type":"Experimental","RAW_FILE_NAME":"CaOV3_Parent_3"}
},
{
"Subject ID":"-",
"Sample ID":"DMEM_IST_1",
"Factors":{"Chemoresistance Status":"N/A"},
"Additional sample data":{"Sample Type":"Media Only Control","RAW_FILE_NAME":"DMEM_IST_1"}
},
{
"Subject ID":"-",
"Sample ID":"DMEM_IST_2",
"Factors":{"Chemoresistance Status":"N/A"},
"Additional sample data":{"Sample Type":"Media Only Control","RAW_FILE_NAME":"DMEM_IST_2"}
},
{
"Subject ID":"-",
"Sample ID":"RPMI_IST_1",
"Factors":{"Chemoresistance Status":"N/A"},
"Additional sample data":{"Sample Type":"Media Only Control","RAW_FILE_NAME":"RPMI_IST_1"}
},
{
"Subject ID":"-",
"Sample ID":"RPMI_IST_2",
"Factors":{"Chemoresistance Status":"N/A"},
"Additional sample data":{"Sample Type":"Media Only Control","RAW_FILE_NAME":"RPMI_IST_2"}
},
{
"Subject ID":"-",
"Sample ID":"QC_ov_1",
"Factors":{"Chemoresistance Status":"N/A"},
"Additional sample data":{"Sample Type":"QC Control","RAW_FILE_NAME":"QC_ov_1"}
},
{
"Subject ID":"-",
"Sample ID":"QC_ov_2",
"Factors":{"Chemoresistance Status":"N/A"},
"Additional sample data":{"Sample Type":"QC Control","RAW_FILE_NAME":"QC_ov_2"}
},
{
"Subject ID":"-",
"Sample ID":"QC_ov_3",
"Factors":{"Chemoresistance Status":"N/A"},
"Additional sample data":{"Sample Type":"QC Control","RAW_FILE_NAME":"QC_ov_3"}
},
{
"Subject ID":"-",
"Sample ID":"Blank_1",
"Factors":{"Chemoresistance Status":"N/A"},
"Additional sample data":{"Sample Type":"Blank Control","RAW_FILE_NAME":"Blank_1"}
},
{
"Subject ID":"-",
"Sample ID":"Blank_2",
"Factors":{"Chemoresistance Status":"N/A"},
"Additional sample data":{"Sample Type":"Blank Control","RAW_FILE_NAME":"Blank_2"}
},
{
"Subject ID":"-",
"Sample ID":"Blank_3",
"Factors":{"Chemoresistance Status":"N/A"},
"Additional sample data":{"Sample Type":"Blank Control","RAW_FILE_NAME":"Blank_3"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Two ovarian cancer cell lines were used to generate carboplatin resistant pairs. These were then grown in parallel before untargeted MS metabolomics analysis was applied in the pursuit of characterising metabolome mediated resistance mechanism","SAMPLE_TYPE":"Cultured cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"The human OC cell line: CaOV3, was purchased from the American Type Culture Collection (ATCC, Manassas, VA, USA) and the OVCAR-5 cell line obtained from Dr. Thomas Hamilton (Fox Chase Cancer Centre, Philadelphia, PA). Both cell lines were authenticated by short tandem repeat (STR) DNA profile in 2020. OVCAR-5 cells were grown in RPMI 1640 media (Sigma Aldrich, St. Louis, MO, USA). Recent reports indi-cate that OVAR-5 might originate from metastatic gastrointestinal cancer and were potentially wrong fully labelled as Ovarian cancer [25]. CaOV3 cells were grown in DMEM media (Sigma Aldrich, St. Louis, MO, USA). Both were cultured with the addi-tion of 10% foetal bovine serum (Bovogen Biologicals, East Keilor, VIC, AUS) supple-mented with 1% penicillin/streptomycin (Sigma Aldrich, St. Louis, MO, USA) and 1% L-glutamine (Sigma Aldrich, St. Louis, MO, USA). OVCAR-5 and CaOV3 cells were made resistant to CBP after treatment with 6-8 cycles of CBP (50μM, Hospira Austral-ia, Pty Ltd) [26,27]. Resistance to CBP was measured regularly and CBPR cell lines were seen to be at least two-fold more resistant to CBP than their parental partners through the following experiments.","TREATMENT_COMPOUND":"Carboplatin"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Cells were maintained at 60-80% confluence for 3 passages before being plated in 10cm dishes. Cell numbers were estimated from an additional dish with the same number of cells at seeding. Media was aspirated and cells were washed three times with 3mL warmed PBS. Metabolic arrest was achieved through the addition of ap-proximately 2 mL of liquid nitrogen directly to cells ensuring that the surface of the plate was covered before plates were placed onto dry ice. Metabolite extraction was achieved through the addition of 1mL 100% ice cold methanol. Cells were lifted off of the plate using an ice cold cell scraper and transferred to a 2mL Eppendorf. An addi-tional 1mL of 100% ice cold methanol was added before snap freezing by immersion in liquid nitrogen for 3 minutes. This was followed by thawing on dry ice and vortexing to resuspend contents. Freeze/thaw process was repeated 5 times to ensure full extrac-tion of metabolites. Samples were centrifuged at 16000g at -9⁰C for 5 minutes and the supernatant was retained. The pellet was resuspended in 500uL of 100% ice cold methanol and freeze/thaw in liquid nitrogen was repeated 5 times. This sample was centrifuged at 16000g at -9⁰C for 5 minutes and the supernatant was retained and combined with previously retained supernatant. The samples were then dried in a SpeedVac Vacuum Concentrator (John Morris Scientific, RVC 2-18) at room tempera-ture, with vacuum of 40mbar and rotor speed of 1000min-1. Before data acquisition samples were resuspended in volumes of 20mM ammonium carbonate and acetonitrile to achieve identical concentration of biological material based on cell number estimate."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"LCMS data was acquired on Q-Exactive Orbitrap mass spectrometer (Thermo Fisher) coupled with high-performance liquid chromatography (HPLC) system Dionex Ulti-mate® 3000 RS (Thermo Fisher). Chromatographic separation was performed on a ZIC-pHILIC column (5 µm, polymeric, 150 × 4.6 mm, SeQuant®, Merck). The mobile phase (A) was 20 mM ammonium carbonate and (B) acetonitrile. The gradient pro-gram started at 80% B and was reduced to 50% B over 15 min, then reduced from 50% B to 5% B over 3 min, followed by wash with 5% B for another 3 min, and finally 8 min re-equilibration with 80% B. The flow rate was 0.3 mL/min and column compartment temperature was 25 ºC. The total run time was 32 min with an injection sample vol-ume of 10 µL. Mass spectrometer operated in full scan mode with positive and nega-tive polarity switching at 35000 resolution at 200 m/z with detection range of 85 to 1, 275 m/z in full scan mode. Electro-spray ionization source (HESI) was set to 3.5 kV voltage for positive mode and 4.0 kV for negative mode, sheath gas was set to 50 and aux gas to 20 arbitrary units, capillary temperature 300 °C, probe heater temperature 120 °C.","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000 RS","COLUMN_NAME":"SeQuant ZIC-HILIC (150 x 4.6mm, 5um)"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"Mass spectrometer operated in full scan mode with positive and negative polarity switching at 35000 resolution at 200 m/z with detection range of 85 to 1, 275 m/z in full scan mode. Electro-spray ionization source (HESI) was set to 3.5 kV voltage for posi-tive mode and 4.0 kV for negative mode, sheath gas was set to 50 and aux gas to 20 ar-bitrary units, capillary temperature 300 °C, probe heater temperature 120 °C. Mixtures of pure authentic standards containing over 320 metabolites were acquired as separate injections and used to confirm retention times. Metabolites confirmed with authentic standards were given the highest confidence MSI level 1. The acquired LCMS data was processed in untargeted fashion using the open-source software IDEOM [30,31]. Default IDEOM parameters were used to elimi-nate unwanted noise and artefact peaks. Putative identification of metabolites was achieved by accurate mass within 3 ppm mass error searching against the Kyoto Ency-clopedia of Genes and Genomes (KEGG), MetaCyc, and LIPIDMAPS databases and others. Despite the washing steps performed in sample preparation it is expected"},

"MS_METABOLITE_DATA":{
"Units":"Intensity",

"Data":[{"Metabolite":"2-Hydroxyundecanoate","Blank_1":"5883811","Blank_2":"15323028","Blank_3":"17280979","CaOV3_CBPR_1":"6648204898","CaOV3_CBPR_2":"7741996937","CaOV3_CBPR_3":"7227435583","CaOV3_Parent_1":"6539645314","CaOV3_Parent_2":"6697562417","CaOV3_Parent_3":"6206667358","DMEM_IST_1":"203082297","DMEM_IST_2":"227046245","OVCAR5_CBPR_1":"7033895101","OVCAR5_CBPR_2":"7369748659","OVCAR5_CBPR_3":"5891737792","OVCAR5_Parent_1":"7736922333","OVCAR5_Parent_2":"5039266445","OVCAR5_Parent_3":"6062404073","QC_ov_1":"5633223213","QC_ov_2":"5837046257","QC_ov_3":"4845734800","RPMI_IST_1":"10714741810","RPMI_IST_2":"12459760494"},{"Metabolite":"2-Aceto-2-hydroxybutanoic acid","Blank_1":"9939408","Blank_2":"23579834","Blank_3":"15512652","CaOV3_CBPR_1":"1691509855","CaOV3_CBPR_2":"2381150497","CaOV3_CBPR_3":"2112072317","CaOV3_Parent_1":"2489428793","CaOV3_Parent_2":"2446580221","CaOV3_Parent_3":"2473542402","DMEM_IST_1":"47397584","DMEM_IST_2":"44249550","OVCAR5_CBPR_1":"1614358720","OVCAR5_CBPR_2":"1556704609","OVCAR5_CBPR_3":"1381679283","OVCAR5_Parent_1":"1858340616","OVCAR5_Parent_2":"1651506134","OVCAR5_Parent_3":"1394844258","QC_ov_1":"1703608409","QC_ov_2":"1691579497","QC_ov_3":"1762416915","RPMI_IST_1":"2747290021","RPMI_IST_2":"2605455455"},{"Metabolite":"10-hydroxy-undecanoic 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Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Proline","Retention Time":"12.42044413","Mass":"115.0634803","Formula":"C5H9NO2","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Leucine","Retention Time":"10.60739876","Mass":"131.094718","Formula":"C6H13NO2","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"4-Oxoproline","Retention Time":"10.39377421","Mass":"129.0422838","Formula":"C5H7NO3","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"Phosphorylcholine","Retention Time":"14.7695594","Mass":"183.0661606","Formula":"C5H15NO4P","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"sodium dodecyl sulfate","Retention Time":"3.235886269","Mass":"266.1545607","Formula":"C12H26O4S","Data Base for Identification":"Metacyc"},{"Metabolite":"Propionylcarnitine","Retention Time":"8.955761893","Mass":"217.1313987","Formula":"C10H19NO4","Data Base for Identification":"Lipidmaps_Reactome_HMDB_KEGG"},{"Metabolite":"Pyridoxine","Retention Time":"7.559839972","Mass":"169.0739785","Formula":"C8H11NO3","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Glutamine","Retention Time":"15.06112101","Mass":"146.0692458","Formula":"C5H10N2O3","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"xi-gamma-Undecalactone","Retention Time":"3.558906405","Mass":"184.1458584","Formula":"C11H20O2","Data Base for Identification":"Lipidmaps_HMDB_KEGG"},{"Metabolite":"Valine","Retention Time":"11.92265294","Mass":"117.0791138","Formula":"C5H11NO2","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"Betaine","Retention Time":"10.75638463","Mass":"117.0791167","Formula":"C5H11NO2","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Butyrylcarnitine","Retention Time":"7.893725395","Mass":"231.146951","Formula":"C11H21NO4","Data Base for Identification":"Lipidmaps_HMDB_KEGG"},{"Metabolite":"Creatinine","Retention Time":"9.321011847","Mass":"113.0590525","Formula":"C4H7N3O","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Carnitine","Retention Time":"12.68257133","Mass":"161.105263","Formula":"C7H15NO3","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Methionine","Retention Time":"11.15351144","Mass":"149.0511413","Formula":"C5H11NO2S","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Acetylcarnitine","Retention Time":"10.23067328","Mass":"203.1158415","Formula":"C9H17NO4","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"Phenolsulfonphthalein","Retention Time":"7.115219044","Mass":"354.0552483","Formula":"C19H14O5S","Data Base for Identification":"medium_KEGG"},{"Metabolite":"Picolinamide","Retention Time":"7.154735413","Mass":"122.0481364","Formula":"C6H6N2O","Data Base for 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for Identification":"HMDB"},{"Metabolite":"Pantothenic acid","Retention Time":"8.585185256","Mass":"219.1106396","Formula":"C9H17NO5","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Arginine","Retention Time":"23.06207499","Mass":"174.111739","Formula":"C6H14N4O2","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"1,2-dioctanoyl-1,2,6-hexanetriol","Retention Time":"3.45713136","Mass":"386.3030013","Formula":"C22H42O5","Data Base for Identification":"Metacyc"},{"Metabolite":"Tryptophan","Retention Time":"11.38716567","Mass":"204.0900133","Formula":"C11H12N2O2","Data Base for Identification":"Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"N2-Fructopyranosylarginine","Retention Time":"17.07571726","Mass":"336.1644234","Formula":"C12H24N4O7","Data Base for Identification":"HMDB"},{"Metabolite":"Penicilloic acid","Retention Time":"8.743831961","Mass":"352.1090051","Formula":"C16H20N2O5S","Data Base for Identification":"HMDB"},{"Metabolite":"2-C-Methyl-D-erythritol 4-phosphate","Retention Time":"14.96806125","Mass":"216.0396945","Formula":"C5H13O7P","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"Histidine","Retention Time":"14.54871584","Mass":"155.0696198","Formula":"C6H9N3O2","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Fulvinervin B","Retention Time":"9.767378047","Mass":"403.1776158","Formula":"C25H22O4","Data Base for Identification":"Lipidmaps"},{"Metabolite":"Lysine","Retention Time":"21.82268853","Mass":"146.1055634","Formula":"C6H14N2O2","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"1,8-Diazacyclotetradecane-2,9-dione","Retention Time":"7.050813726","Mass":"226.1681164","Formula":"C12H22N2O2","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"2-Methylbutyroylcarnitine","Retention Time":"7.222680475","Mass":"245.1626239","Formula":"C12H23NO4","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"Malic acid","Retention Time":"16.65847421","Mass":"134.0212126","Formula":"C4H6O5","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"5'-Methylthioadenosine","Retention Time":"7.096168635","Mass":"297.0894461","Formula":"C11H15N5O3S","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Threonine","Retention Time":"14.62395469","Mass":"119.0584244","Formula":"C4H9NO3","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Pipecolic acid","Retention Time":"11.90244787","Mass":"129.0790822","Formula":"C6H11NO2","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"N-(1-Deoxy-1-fructosyl)phenylalanine","Retention Time":"8.830106818","Mass":"327.1317714","Formula":"C15H21NO7","Data Base for Identification":"HMDB"},{"Metabolite":"Dihydrozeatin riboside monophosphate","Retention Time":"7.326868576","Mass":"455.1186244","Formula":"C15H24N5O8P","Data Base for Identification":"KEGG"},{"Metabolite":"1-Nitrohexane","Retention Time":"10.79952876","Mass":"131.0942772","Formula":"C6H14NO2","Data Base for Identification":"HMDB"},{"Metabolite":"formylaminopyrimidine","Retention Time":"7.119279989","Mass":"166.0855816","Formula":"C7H10N4O","Data Base for Identification":"Metacyc"},{"Metabolite":"tyrosinal","Retention Time":"9.671934616","Mass":"165.078622","Formula":"C9H12NO2","Data Base for Identification":"Metacyc"},{"Metabolite":"2-Aminoheptanoate","Retention Time":"12.69184359","Mass":"145.1103984","Formula":"C7H15NO2","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"5-Dehydro-4-deoxy-D-glucarate","Retention Time":"18.90055817","Mass":"192.0265976","Formula":"C6H8O7","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"aminocaproamide","Retention Time":"15.32506341","Mass":"130.1107074","Formula":"C6H14N2O","Data Base for Identification":"Metacyc"},{"Metabolite":"Oleoylcarnitine","Retention Time":"3.693163067","Mass":"425.3506621","Formula":"C25H47NO4","Data Base for Identification":"HMDB"},{"Metabolite":"Phenyllactic acid","Retention Time":"7.084584743","Mass":"166.0626281","Formula":"C9H10O3","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"9'-Carboxy-alpha-chromanol","Retention Time":"3.147540423","Mass":"390.2768877","Formula":"C24H38O4","Data Base for Identification":"HMDB"},{"Metabolite":"Hydroxyphenyllactic acid","Retention Time":"9.450041504","Mass":"182.0575188","Formula":"C9H10O4","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"4-methylmorpholine N-oxide","Retention Time":"12.13419421","Mass":"117.0786776","Formula":"C5H12NO2","Data Base for Identification":"Metacyc"},{"Metabolite":"Tyrosine","Retention Time":"12.83627084","Mass":"181.073526","Formula":"C9H11NO3","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Taurine","Retention Time":"15.7475191","Mass":"125.0143279","Formula":"C2H7NO3S","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"N-Acetyl-L-aspartic acid","Retention Time":"15.01958337","Mass":"175.0477343","Formula":"C6H9NO5","Data Base for Identification":"Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"Phenylacetylglycine","Retention Time":"7.100746649","Mass":"193.074022","Formula":"C10H11NO3","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"5-Hydroxypentanoic acid","Retention Time":"7.103630397","Mass":"118.0627085","Formula":"C5H10O3","Data Base for Identification":"Lipidmaps_Metacyc_HMDB_KEGG"},{"Metabolite":"Thiomorpholine 3-carboxylate","Retention Time":"12.99731298","Mass":"147.0354623","Formula":"C5H9NO2S","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"4-Imidazolone-5-propionic acid","Retention Time":"11.54371611","Mass":"156.0536416","Formula":"C6H8N2O3","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Palmitoylcarnitine","Retention Time":"3.911994158","Mass":"399.3348438","Formula":"C23H45NO4","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"erucamide","Retention Time":"3.247200406","Mass":"337.3343953","Formula":"C22H43NO","Data Base for Identification":"Metacyc"},{"Metabolite":"Piperidine","Retention Time":"10.41285703","Mass":"85.08922569","Formula":"C5H11N","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"2-Hydroxy-4-(methylthio)butanoic acid","Retention Time":"7.108502625","Mass":"150.0347386","Formula":"C5H10O3S","Data Base for Identification":"Lipidmaps_Metacyc_HMDB"},{"Metabolite":"dodecyltrimethylammonium","Retention Time":"8.499931925","Mass":"227.2612805","Formula":"C15H34N","Data Base for Identification":"Metacyc"},{"Metabolite":"Dihydrothymine","Retention Time":"14.51054144","Mass":"128.0586941","Formula":"C5H8N2O2","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"1-Methylhistidine","Retention Time":"12.00943079","Mass":"169.0851987","Formula":"C7H11N3O2","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"Hippuric acid","Retention Time":"7.103551403","Mass":"179.0578263","Formula":"C9H9NO3","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"PC(18:1/18:1)","Retention Time":"3.356916664","Mass":"785.5920977","Formula":"C44H84NO8P","Data Base for Identification":"Lipidmaps_Metacyc_HMDB_KEGG"},{"Metabolite":"Bis-D-fructose 2',1:2,1'-dianhydride","Retention Time":"13.52392835","Mass":"346.0868143","Formula":"C12H20O10","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"N-(1-Deoxy-1-fructosyl)valine","Retention Time":"10.92343268","Mass":"279.1317756","Formula":"C11H21NO7","Data Base for Identification":"HMDB"},{"Metabolite":"Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate","Retention Time":"8.731293771","Mass":"197.0801862","Formula":"C8H11N3O3","Data Base for Identification":"KEGG"},{"Metabolite":"N6,N6,N6-Trimethyl-L-lysine","Retention Time":"20.71111433","Mass":"188.1525799","Formula":"C9H20N2O2","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"PC(12:0/20:1)","Retention Time":"3.297109549","Mass":"731.5450676","Formula":"C40H78NO8P","Data Base for Identification":"Lipidmaps_HMDB_KEGG"},{"Metabolite":"Mannitol","Retention Time":"13.95819757","Mass":"204.0610888","Formula":"C6H14O6","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"PC(14:0/20:2)","Retention Time":"3.283296676","Mass":"757.5607851","Formula":"C42H80NO8P","Data Base for Identification":"Lipidmaps_Metacyc_HMDB_KEGG"},{"Metabolite":"Arg-OEt","Retention Time":"20.5412189","Mass":"202.1431066","Formula":"C8H18N4O2","Data Base for Identification":"KEGG"},{"Metabolite":"Lysyl-Valine","Retention Time":"21.08725731","Mass":"245.1738912","Formula":"C11H23N3O3","Data Base for Identification":"HMDB_Peptides"},{"Metabolite":"Glu/Met/Phe","Retention Time":"11.3548578","Mass":"442.1888178","Formula":"C19H27N3O6S","Data Base for Identification":"Peptides"},{"Metabolite":"Nalpha-Methylhistidine","Retention Time":"12.8168795","Mass":"169.0852266","Formula":"C7H11N3O2","Data Base for Identification":"KEGG"},{"Metabolite":"Adenosine","Retention Time":"8.401773798","Mass":"267.0967263","Formula":"C10H13N5O4","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"myo-Inositol","Retention Time":"17.2701666","Mass":"180.0629967","Formula":"C6H12O6","Data Base for Identification":"Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"Aspartic acid","Retention Time":"15.41310314","Mass":"133.0371908","Formula":"C4H7NO4","Data Base for Identification":"Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"Ornithine","Retention Time":"21.11633334","Mass":"132.0900177","Formula":"C5H12N2O2","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"Guanidoacetic acid","Retention Time":"15.77916001","Mass":"117.0539909","Formula":"C3H7N3O2","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"N-hydroxyisoleucine","Retention Time":"11.74021573","Mass":"147.08961","Formula":"C6H13NO3","Data Base for Identification":"Metacyc"},{"Metabolite":"Citrulline","Retention Time":"15.74026138","Mass":"175.0958501","Formula":"C6H13N3O3","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"3-Indoleglycolaldehyde","Retention Time":"3.872291914","Mass":"175.0633016","Formula":"C10H9NO2","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"Indolelactic acid","Retention Time":"8.157090977","Mass":"205.0734428","Formula":"C11H11NO3","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"N-Acetylaspartylglutamic acid","Retention Time":"17.19520506","Mass":"304.0906463","Formula":"C11H16N2O8","Data Base for Identification":"Reactome_HMDB_KEGG"},{"Metabolite":"Oxoglutaric acid","Retention Time":"16.37010951","Mass":"146.0212043","Formula":"C5H6O5","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"3b,12a-Dihydroxy-5a-cholanoic acid","Retention Time":"4.060460542","Mass":"409.3190111","Formula":"C24H40O4","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"DL-2-Aminooctanoic acid","Retention Time":"12.63137765","Mass":"159.1261176","Formula":"C8H17NO2","Data Base for Identification":"Lipidmaps_Metacyc_HMDB"},{"Metabolite":"Cys/Met/Phe/His","Retention Time":"13.84178338","Mass":"536.1883493","Formula":"C23H32N6O5S2","Data Base for Identification":"Peptides"},{"Metabolite":"Myristic acid","Retention Time":"3.382174149","Mass":"228.2084743","Formula":"C14H28O2","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"Serine","Retention Time":"15.87182821","Mass":"105.0427602","Formula":"C3H7NO3","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"N-Acetylneuraminate","Retention Time":"16.35840159","Mass":"309.1059441","Formula":"C11H19NO9","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"5-Sulfoxymethylfurfural","Retention Time":"7.284512716","Mass":"205.9880412","Formula":"C6H6O6S","Data Base for Identification":"HMDB"},{"Metabolite":"CAPS","Retention Time":"8.574380871","Mass":"221.1081447","Formula":"C9H19NO3S","Data Base for Identification":"0"},{"Metabolite":"FA methyl(8:0)","Retention Time":"3.710087477","Mass":"158.1302943","Formula":"C9H18O2","Data Base for Identification":"Lipidmaps_Metacyc"},{"Metabolite":"Alanine","Retention Time":"14.71463383","Mass":"89.04785074","Formula":"C3H7NO2","Data Base for Identification":"Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"Heptaethylene glycol","Retention Time":"4.304025459","Mass":"343.2204361","Formula":"C14H30O8","Data Base for Identification":"HMDB"},{"Metabolite":"Octaethylene glycol","Retention Time":"4.212858346","Mass":"387.246605","Formula":"C16H34O9","Data Base for Identification":"HMDB"},{"Metabolite":"Cystine","Retention Time":"16.3815649","Mass":"240.023829","Formula":"C6H12N2O4S2","Data Base for Identification":"Metacyc_Reactome_medium_HMDB_KEGG"},{"Metabolite":"Octadecyl fumarate","Retention Time":"3.262378479","Mass":"368.292535","Formula":"C22H40O4","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"PC(16:0/22:5)","Retention Time":"3.235439519","Mass":"807.5762146","Formula":"C46H82NO8P","Data Base for Identification":"Lipidmaps_Metacyc_HMDB_KEGG"},{"Metabolite":"Hypoxanthine","Retention Time":"9.927632258","Mass":"136.03861","Formula":"C5H4N4O","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"4-Hydroxy tolbutamide","Retention Time":"7.095651136","Mass":"286.0980809","Formula":"C12H18N2O4S","Data Base for Identification":"Reactome_HMDB"},{"Metabolite":"20-hydroxy-fusarin","Retention Time":"3.528633372","Mass":"403.1992314","Formula":"C22H29NO6","Data Base for Identification":"Metacyc"},{"Metabolite":"trans-Hexadec-2-enoyl carnitine","Retention Time":"3.865081935","Mass":"397.3190744","Formula":"C23H43NO4","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"psicoselysine","Retention Time":"16.91351971","Mass":"308.1583552","Formula":"C12H24N2O7","Data Base for Identification":"Metacyc"},{"Metabolite":"phenyl sulfoxide","Retention Time":"17.25199407","Mass":"202.0454909","Formula":"C12H10OS","Data Base for Identification":"Metacyc"},{"Metabolite":"Xanthoplanine","Retention Time":"10.75569015","Mass":"355.1774522","Formula":"C21H26NO4","Data Base for Identification":"HMDB"},{"Metabolite":"glucose","Retention Time":"14.40087026","Mass":"180.0630493","Formula":"C6H12O6","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"O-Acetylserine","Retention Time":"10.95485402","Mass":"147.0528342","Formula":"C5H9NO4","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"4-Guanidinobutanoic acid","Retention Time":"14.74634431","Mass":"145.0852733","Formula":"C5H11N3O2","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"PC(16:0/22:4)","Retention Time":"3.275520942","Mass":"809.5920183","Formula":"C46H84NO8P","Data Base for Identification":"Lipidmaps_Metacyc_HMDB_KEGG"},{"Metabolite":"Glu/Met/Met/Tyr","Retention Time":"7.097808293","Mass":"572.1974849","Formula":"C24H36N4O8S2","Data Base for Identification":"Peptides"},{"Metabolite":"6,11-dihydroxy-3-(hydroxymethyl)-7-(3,4,5-trihydroxyphenyl)-2,8-dioxatricyclo[7.3.1.0,]trideca-1,3,5(13),6,9,11-hexaen-2-ylium","Retention Time":"7.116094753","Mass":"356.052147","Formula":"C18H13O8","Data Base for Identification":"HMDB"},{"Metabolite":"stipitatonate","Retention Time":"18.77348497","Mass":"229.9829471","Formula":"C9H3O6","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"PE(15:0/20:2)","Retention Time":"3.250589772","Mass":"729.5297551","Formula":"C40H76NO8P","Data Base for Identification":"Lipidmaps_HMDB_KEGG"},{"Metabolite":"N-Undecylbenzenesulfonic acid","Retention Time":"3.211651385","Mass":"312.1753175","Formula":"C17H28O3S","Data Base for Identification":"HMDB"},{"Metabolite":"PC(14:1/22:2)","Retention Time":"3.267344767","Mass":"783.576238","Formula":"C44H82NO8P","Data Base for Identification":"Lipidmaps_Metacyc_HMDB_KEGG"},{"Metabolite":"NAD","Retention Time":"13.74737572","Mass":"663.1089641","Formula":"C21H28N7O14P2","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Pentadecanoylcarnitine","Retention Time":"3.14178522","Mass":"385.3192291","Formula":"C22H43NO4","Data Base for Identification":"HMDB"},{"Metabolite":"norcisapride","Retention Time":"8.236351075","Mass":"335.1017628","Formula":"C14H20ClN3O3","Data Base for Identification":"HMDB"},{"Metabolite":"LysoPC(18:1)","Retention Time":"3.792150494","Mass":"521.3486528","Formula":"C26H52NO7P","Data Base for Identification":"Lipidmaps_Metacyc_HMDB_KEGG"},{"Metabolite":"Ne,Ne dimethyllysine","Retention Time":"20.35975237","Mass":"174.1369457","Formula":"C8H18N2O2","Data Base for Identification":"HMDB_KEGG"},{"Metabolite":"2-oxohexa-4,5-cyclopropyl-5-enoate","Retention Time":"7.333298042","Mass":"126.0317856","Formula":"C6H6O3","Data Base for Identification":"Metacyc"},{"Metabolite":"N-(1-Deoxy-1-fructosyl)tyrosine","Retention Time":"12.73217044","Mass":"343.1264987","Formula":"C15H21NO8","Data Base for Identification":"HMDB"},{"Metabolite":"Ile/Thr/Ser/Ser","Retention Time":"9.346748034","Mass":"406.2061948","Formula":"C16H30N4O8","Data Base for Identification":"Peptides"},{"Metabolite":"Argenonic acid","Retention Time":"3.542794177","Mass":"514.421962","Formula":"C29H56O4","Data Base for Identification":"Lipidmaps"},{"Metabolite":"Dodecanoic acid","Retention Time":"3.463230851","Mass":"200.1772116","Formula":"C12H24O2","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"octadecenoic acid","Retention Time":"3.2619292","Mass":"282.2553389","Formula":"C18H34O2","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"eicoseneoylcarnitine","Retention Time":"3.585953036","Mass":"453.3819523","Formula":"C27H51NO4","Data Base for Identification":"Lipidmaps"},{"Metabolite":"PS(22:5/22:5)","Retention Time":"2.997079997","Mass":"883.5354077","Formula":"C50H78NO10P","Data Base for Identification":"HMDB"},{"Metabolite":"Indoleacetaldehyde","Retention Time":"5.420926739","Mass":"159.0685614","Formula":"C10H9NO","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"Succinic acid","Retention Time":"15.74360317","Mass":"118.0263363","Formula":"C4H6O4","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"Ala/Leu/Arg/Arg","Retention Time":"27.48684565","Mass":"514.3351954","Formula":"C21H42N10O5","Data Base for Identification":"Peptides"},{"Metabolite":"hydroxy-N-acetyl-(L)-arginine","Retention Time":"12.61331913","Mass":"232.1171607","Formula":"C8H16N4O4","Data Base for Identification":"Metacyc"},{"Metabolite":"2-Diethylaminoethanol","Retention Time":"15.3071124","Mass":"117.1155255","Formula":"C6H15NO","Data Base for Identification":"HMDB"},{"Metabolite":"PC(16:0/22:6)","Retention Time":"3.211304256","Mass":"805.5606338","Formula":"C46H80NO8P","Data Base for Identification":"Lipidmaps_Metacyc_HMDB_KEGG"},{"Metabolite":"PC(14:0/22:4)","Retention Time":"3.244068109","Mass":"781.5605625","Formula":"C44H80NO8P","Data Base for Identification":"Lipidmaps_Metacyc_HMDB_KEGG"},{"Metabolite":"indole-3-acetyl-isoleucine","Retention Time":"3.636291665","Mass":"288.1468731","Formula":"C16H20N2O3","Data Base for Identification":"Metacyc"},{"Metabolite":"2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid","Retention Time":"8.385433907","Mass":"180.0418761","Formula":"C9H8O4","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"Theanine","Retention Time":"12.9854548","Mass":"174.1005434","Formula":"C7H14N2O3","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"Phytuberin","Retention Time":"3.464732501","Mass":"294.1827039","Formula":"C17H26O4","Data Base for Identification":"HMDB_KEGG"},{"Metabolite":"2-Hydroxycaproic acid","Retention Time":"7.070613451","Mass":"132.0783248","Formula":"C6H12O3","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"Oxidized glutathione","Retention Time":"17.35878836","Mass":"306.0759894","Formula":"C20H32N6O12S2","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"2-Dodecylbenzenesulfonic acid","Retention Time":"3.161508557","Mass":"326.1908344","Formula":"C18H30O3S","Data Base for Identification":"HMDB"},{"Metabolite":"Allysine","Retention Time":"9.021840871","Mass":"145.073992","Formula":"C6H11NO3","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Capric acid","Retention Time":"3.596974163","Mass":"172.1459753","Formula":"C10H20O2","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"Muramic acid","Retention Time":"13.52307109","Mass":"251.1004155","Formula":"C9H17NO7","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"N-Acetyl-D-mannosaminolactone","Retention Time":"10.35212314","Mass":"219.0738866","Formula":"C8H13NO6","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"PE(16:0/16:0(9Cp))","Retention Time":"3.264510228","Mass":"703.5136244","Formula":"C38H74NO8P","Data Base for Identification":"Lipidmaps_HMDB_KEGG"},{"Metabolite":"Pyruvic acid","Retention Time":"8.722157949","Mass":"88.01578491","Formula":"C3H4O3","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"PC(18:1/22:6)","Retention Time":"3.194739229","Mass":"831.5769873","Formula":"C48H82NO8P","Data Base for Identification":"Lipidmaps_HMDB_KEGG"},{"Metabolite":"Fructosamine","Retention Time":"13.55125001","Mass":"179.0794262","Formula":"C6H13NO5","Data Base for Identification":"HMDB"},{"Metabolite":"N-Acetyl-beta-alanine","Retention Time":"14.28775001","Mass":"131.0579631","Formula":"C5H9NO3","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"Pimelic acid","Retention Time":"7.077614568","Mass":"160.0731304","Formula":"C7H12O4","Data Base for Identification":"Lipidmaps_Metacyc_HMDB_KEGG"},{"Metabolite":"N1,N8-Diacetylspermidine","Retention Time":"14.96245244","Mass":"229.1789371","Formula":"C11H23N3O2","Data Base for Identification":"Metacyc_HMDB"},{"Metabolite":"N(6)-Methyllysine","Retention Time":"21.33944284","Mass":"160.1212705","Formula":"C7H16N2O2","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"PA(35:6)","Retention Time":"3.019796095","Mass":"678.427229","Formula":"C38H63O8P","Data Base for Identification":"Lipidmaps"},{"Metabolite":"Glutathione","Retention Time":"27.08042506","Mass":"307.0837745","Formula":"C10H17N3O6S","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"N3-hydroxyethylcytosine","Retention Time":"14.51896763","Mass":"155.0691884","Formula":"C6H10N3O2","Data Base for Identification":"Metacyc"},{"Metabolite":"2-trans,6-trans-Farnesal","Retention Time":"3.460189578","Mass":"220.1821894","Formula":"C15H24O","Data Base for Identification":"Lipidmaps_Metacyc_HMDB_KEGG"},{"Metabolite":"Pyridoxal","Retention Time":"7.945792135","Mass":"167.058297","Formula":"C8H9NO3","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"N-Acetyl-L-glutamate 5-semialdehyde","Retention Time":"7.127906218","Mass":"173.0689091","Formula":"C7H11NO4","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"Galactose","Retention Time":"13.5749462","Mass":"180.0630079","Formula":"C6H12O6","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"5-guanidino-3-methyl-2-oxo-pentanoate","Retention Time":"13.40604106","Mass":"187.0957106","Formula":"C7H13N3O3","Data Base for Identification":"Metacyc"},{"Metabolite":"Dimethylglycine","Retention Time":"11.7955984","Mass":"103.0635125","Formula":"C4H9NO2","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"3-(Cystein-S-yl)acetaminophen","Retention Time":"7.652682638","Mass":"270.0673267","Formula":"C11H14N2O4S","Data Base for Identification":"HMDB"},{"Metabolite":"N-Acetylglutamic acid","Retention Time":"14.44547577","Mass":"189.0633426","Formula":"C7H11NO5","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Arbutin","Retention Time":"8.934136672","Mass":"289.1160515","Formula":"C12H16O7","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"2-methylaminoacrylate","Retention Time":"14.73872003","Mass":"101.0478916","Formula":"C4H6NO2","Data Base for Identification":"Metacyc"},{"Metabolite":"2-Hydroxyglutaric acid","Retention Time":"15.75216405","Mass":"148.0368306","Formula":"C5H8O5","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"benzodiazepinedione","Retention Time":"12.93229323","Mass":"327.0986664","Formula":"C18H15N3O2","Data Base for Identification":"Metacyc"},{"Metabolite":"PG(22:6/22:6)","Retention Time":"2.99679601","Mass":"866.5074347","Formula":"C50H75O10P","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"Indoxyl","Retention Time":"7.736745685","Mass":"133.0527594","Formula":"C8H7NO","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"Glycerophosphoglycerol","Retention Time":"13.17329006","Mass":"246.0499378","Formula":"C6H15O8P","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate","Retention Time":"10.93569065","Mass":"366.1423498","Formula":"C17H22N2O7","Data Base for Identification":"Metacyc_HMDB"},{"Metabolite":"Linoelaidyl carnitine","Retention Time":"3.764024237","Mass":"423.3346406","Formula":"C25H45NO4","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"Desmosflavone","Retention Time":"7.055773817","Mass":"296.1041626","Formula":"C18H16O4","Data Base for Identification":"Lipidmaps_HMDB_KEGG"},{"Metabolite":"UDP-2-acetamido-3-acetamidino-2,3-dideoxy--D-mannuronate","Retention Time":"7.333868069","Mass":"661.1056649","Formula":"C19H27N5O17P2","Data Base for Identification":"Metacyc"},{"Metabolite":"3,4-Dimethyl-5-pentyl-2-furanundecanoic acid","Retention Time":"3.15491397","Mass":"350.2819505","Formula":"C22H38O3","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"N-Desmethylaminopyrine","Retention Time":"11.39538467","Mass":"217.1209035","Formula":"C12H15N3O","Data Base for Identification":"HMDB"},{"Metabolite":"Slaframine","Retention Time":"9.065047874","Mass":"240.1473195","Formula":"C12H20N2O3","Data Base for Identification":"KEGG"},{"Metabolite":"Undecanoic acid","Retention Time":"3.515979163","Mass":"186.1615041","Formula":"C11H22O2","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"5-Methylcytosine","Retention Time":"9.131463167","Mass":"125.0589913","Formula":"C5H7N3O","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Citric acid","Retention Time":"20.08283747","Mass":"192.0266328","Formula":"C6H8O7","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Met/Cys/Pro","Retention Time":"9.00081081","Mass":"349.1136204","Formula":"C13H23N3O4S2","Data Base for Identification":"Peptides"},{"Metabolite":"Isoleucylproline","Retention Time":"9.230153344","Mass":"228.1474015","Formula":"C11H20N2O3","Data Base for Identification":"HMDB_Peptides"},{"Metabolite":"2-O-Methylcytosine","Retention Time":"7.29478747","Mass":"125.0590434","Formula":"C5H7N3O","Data Base for Identification":"HMDB"},{"Metabolite":"Ergothioneine","Retention Time":"14.70565438","Mass":"229.0886025","Formula":"C9H15N3O2S","Data Base for Identification":"Reactome_HMDB_KEGG"},{"Metabolite":"N-acetyl-L-2-aminoadipate(2-)","Retention Time":"11.4471995","Mass":"203.0795438","Formula":"C8H13NO5","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"Montalicin A","Retention Time":"3.035499483","Mass":"569.4658543","Formula":"C33H60O6","Data Base for Identification":"Lipidmaps"},{"Metabolite":"PC(MonoMe(11,3)/MonoMe(11,3))","Retention Time":"3.002416034","Mass":"837.5504581","Formula":"C46H81NO10P","Data Base for Identification":"HMDB"},{"Metabolite":"N-Desmethylzopiclone","Retention Time":"8.732777681","Mass":"374.0900728","Formula":"C16H15ClN6O3","Data Base for Identification":"HMDB"},{"Metabolite":"3-Aminobenzenesulfonate","Retention Time":"8.468617346","Mass":"190.0412885","Formula":"C6H7NO3S","Data Base for Identification":"KEGG"},{"Metabolite":"Tetracosahexaenoic acid","Retention Time":"4.074631529","Mass":"356.2716532","Formula":"C24H36O2","Data Base for Identification":"Lipidmaps_Metacyc_HMDB"},{"Metabolite":"Glycerol 3-phosphate","Retention Time":"13.84512806","Mass":"172.0132781","Formula":"C3H9O6P","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Cys/Met/Met/Met/Trp","Retention Time":"3.813488476","Mass":"700.2214984","Formula":"C29H44N6O6S4","Data Base for Identification":"Peptides"},{"Metabolite":"1,6,8-trimethylallantoate","Retention Time":"23.04029529","Mass":"218.1014782","Formula":"C7H13N4O4","Data Base for Identification":"Metacyc"},{"Metabolite":"FA (13:2) tridecadienoic acid","Retention Time":"3.710076262","Mass":"227.1884908","Formula":"C13H22O2","Data Base for Identification":"Lipidmaps"},{"Metabolite":"2,5,6-Trihydroxy-5,6-dihydroquinoline","Retention Time":"8.445387777","Mass":"179.0578652","Formula":"C9H9NO3","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"Aminoadipic acid","Retention Time":"15.20303542","Mass":"161.0689346","Formula":"C6H11NO4","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"Methylimidazoleacetic acid","Retention Time":"12.53592616","Mass":"157.0853147","Formula":"C6H8N2O2","Data Base for Identification":"HMDB_KEGG"},{"Metabolite":"3-Ethylmalate","Retention Time":"14.60568194","Mass":"162.0525234","Formula":"C6H10O5","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"FA (18:2)","Retention Time":"3.284199187","Mass":"280.2396604","Formula":"C18H32O2","Data Base for Identification":"Lipidmaps"},{"Metabolite":"Cytidine","Retention Time":"11.81551364","Mass":"243.0856952","Formula":"C9H13N3O5","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Tiglylcarnitine","Retention Time":"7.415704273","Mass":"243.1470559","Formula":"C12H21NO4","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"Glutarylcarnitine","Retention Time":"12.40046177","Mass":"275.1369651","Formula":"C12H21NO6","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"Chloropyramine","Retention Time":"3.543776263","Mass":"289.1347177","Formula":"C16H20ClN3","Data Base for Identification":"HMDB"},{"Metabolite":"Ala/Phe/Lys/Arg/Arg","Retention Time":"3.028389165","Mass":"676.4114277","Formula":"C30H52N12O6","Data Base for Identification":"Peptides"},{"Metabolite":"N,N-dihydroxyhomomethionine","Retention Time":"7.911130524","Mass":"195.0566895","Formula":"C6H12NO4S","Data Base for Identification":"Metacyc"},{"Metabolite":"Heptadecanoic acid","Retention Time":"3.271379611","Mass":"270.2552936","Formula":"C17H34O2","Data Base for Identification":"Lipidmaps_Metacyc_HMDB"},{"Metabolite":"Ala/Met/Thr/Asp","Retention Time":"9.649399143","Mass":"482.1670017","Formula":"C16H28N4O8S","Data Base for Identification":"Peptides"},{"Metabolite":"Uridine diphosphate glucose","Retention Time":"16.72360586","Mass":"566.0535918","Formula":"C15H24N2O17P2","Data Base for Identification":"Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"Phlorin","Retention Time":"7.603304591","Mass":"288.0845072","Formula":"C12H16O8","Data Base for Identification":"HMDB"},{"Metabolite":"HETE di-endoperoxide","Retention Time":"3.174684761","Mass":"402.22532","Formula":"C20H34O8","Data Base for Identification":"Lipidmaps"},{"Metabolite":"ascr#24","Retention Time":"3.396561598","Mass":"374.2659085","Formula":"C20H38O6","Data Base for Identification":"Lipidmaps"},{"Metabolite":"potassium dihydrogen phosphate","Retention Time":"17.24727789","Mass":"135.9324719","Formula":"H2KO4P","Data Base for Identification":"Metacyc"},{"Metabolite":"Glutarylglycine","Retention Time":"9.691192627","Mass":"189.0637342","Formula":"C7H11NO5","Data Base for Identification":"HMDB"},{"Metabolite":"Ala/Thr/Ser/Tyr","Retention Time":"9.226063232","Mass":"440.1907238","Formula":"C19H28N4O8","Data Base for Identification":"Peptides"},{"Metabolite":"Ala/Met/Pro/Tyr","Retention Time":"7.956860962","Mass":"480.2042808","Formula":"C22H32N4O6S","Data Base for Identification":"Peptides"},{"Metabolite":"Triethanolamine","Retention Time":"9.093736649","Mass":"149.1052383","Formula":"C6H15NO3","Data Base for Identification":"Metacyc_HMDB"},{"Metabolite":"Caprylic acid","Retention Time":"3.907744993","Mass":"144.1147088","Formula":"C8H16O2","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"1-Pyrroline-5-carboxylic acid","Retention Time":"15.88918657","Mass":"113.0473697","Formula":"C5H7NO2","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Dopamine quinone","Retention Time":"15.31385964","Mass":"151.0634533","Formula":"C8H9NO2","Data Base for Identification":"Metacyc_HMDB"},{"Metabolite":"Neryl formate","Retention Time":"3.650137108","Mass":"182.1303479","Formula":"C11H18O2","Data Base for Identification":"Lipidmaps_HMDB_KEGG"},{"Metabolite":"Imidazoleacetic acid riboside","Retention Time":"13.23121781","Mass":"258.0850665","Formula":"C10H14N2O6","Data Base for Identification":"HMDB_KEGG"},{"Metabolite":"FA methyl(14:0)","Retention Time":"3.347543335","Mass":"242.2242173","Formula":"C15H30O2","Data Base for Identification":"Lipidmaps_Metacyc_KEGG"},{"Metabolite":"PI(16:0/22:4)","Retention Time":"3.061334804","Mass":"886.5544981","Formula":"C47H83O13P","Data Base for Identification":"Lipidmaps_HMDB_KEGG"},{"Metabolite":"PG(18:1/22:6)","Retention Time":"3.0024314","Mass":"820.523205","Formula":"C46H77O10P","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"2-Methylacetophenone","Retention Time":"3.135650011","Mass":"422.2327049","Formula":"C20H38O7S","Data Base for Identification":"Lipidmaps_HMDB_KEGG"},{"Metabolite":"Arachidonic acid","Retention Time":"3.281464965","Mass":"304.2397857","Formula":"C20H32O2","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"N-hydroxy-L-pipecolate","Retention Time":"12.70402036","Mass":"145.0740228","Formula":"C6H10NO3","Data Base for Identification":"Metacyc"},{"Metabolite":"CHAPS","Retention Time":"7.816233797","Mass":"614.3960024","Formula":"C32H58N2O7S","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"Phe/Phe/Ile/Met/Pro","Retention Time":"3.086838871","Mass":"653.324722","Formula":"C34H47N5O6S","Data Base for Identification":"Peptides"},{"Metabolite":"1,2-dioctanoyl-1-amino-2,3-propanediol","Retention Time":"4.204754398","Mass":"343.272012","Formula":"C19H37NO4","Data Base for Identification":"Metacyc"},{"Metabolite":"Uracil","Retention Time":"8.36096908","Mass":"112.0269825","Formula":"C4H4N2O2","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"PS(18:0/18:0)","Retention Time":"3.01947403","Mass":"791.5663567","Formula":"C42H82NO10P","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"N-lactoyl-Tryptophan","Retention Time":"7.126369147","Mass":"276.1109895","Formula":"C14H16N2O4","Data Base for Identification":"HMDB"},{"Metabolite":"3,4-dichloro-tridecanoic acid","Retention Time":"13.76691207","Mass":"282.1148584","Formula":"C13H24Cl2O2","Data Base for Identification":"Lipidmaps"},{"Metabolite":"3,5-dibromocatechol","Retention Time":"16.03029633","Mass":"265.8584124","Formula":"C6H4Br2O2","Data Base for Identification":"Metacyc"},{"Metabolite":"hydrogen acetylphosphonate","Retention Time":"13.84248388","Mass":"123.9926815","Formula":"C2H4O4P","Data Base for Identification":"Metacyc"},{"Metabolite":"1-Isothiocyanato-7-(methylsulfinyl)heptane","Retention Time":"8.329742788","Mass":"219.0749851","Formula":"C9H17NOS2","Data Base for Identification":"HMDB"},{"Metabolite":"Palmitoleic acid","Retention Time":"3.334053842","Mass":"254.2242257","Formula":"C16H30O2","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"Adenosine triphosphate","Retention Time":"16.83604195","Mass":"506.9943515","Formula":"C10H16N5O13P3","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Maximaisoflavone B","Retention Time":"10.53080495","Mass":"367.141169","Formula":"C21H18O5","Data Base for Identification":"Lipidmaps"},{"Metabolite":"5,7-Dihydroxyflavone 7-benzoate","Retention Time":"15.0504403","Mass":"358.0839933","Formula":"C22H14O5","Data Base for Identification":"Lipidmaps"},{"Metabolite":"trans-2-Tetradecenoylcarnitine","Retention Time":"3.962602743","Mass":"369.2881471","Formula":"C21H39NO4","Data Base for Identification":"HMDB"},{"Metabolite":"2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5-cyclohexanetrione","Retention Time":"3.674879564","Mass":"238.1204732","Formula":"C13H18O4","Data Base for Identification":"HMDB"},{"Metabolite":"Adenine","Retention Time":"8.942049549","Mass":"135.0546224","Formula":"C5H5N5","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"3-Dehydroquinate","Retention Time":"11.35446382","Mass":"190.0472355","Formula":"C7H10O6","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"alpha-Irone","Retention Time":"3.547197914","Mass":"206.1665084","Formula":"C14H22O","Data Base for Identification":"HMDB_KEGG"},{"Metabolite":"Uridine diphosphate glucuronic acid","Retention Time":"19.68507049","Mass":"580.0328059","Formula":"C15H22N2O18P2","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"2-Hydroxy-2,4-pentadienoate","Retention Time":"14.45636786","Mass":"114.0314672","Formula":"C5H6O3","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"N6-Acetyl-L-lysine","Retention Time":"12.18653942","Mass":"188.1162639","Formula":"C8H16N2O3","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"Ribitol 5-phosphate","Retention Time":"17.27354028","Mass":"278.0396385","Formula":"C5H13O8P","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"Fasoracetam","Retention Time":"8.422598572","Mass":"196.1213517","Formula":"C10H16N2O2","Data Base for Identification":"KEGG"},{"Metabolite":"Lys/Lys/Lys/Met/Tyr","Retention Time":"3.611557562","Mass":"696.401015","Formula":"C32H56N8O7S","Data Base for Identification":"Peptides"},{"Metabolite":"a phenothiazine","Retention Time":"12.43674032","Mass":"199.0452051","Formula":"C12H9NS","Data Base for Identification":"Metacyc"},{"Metabolite":"trans-Dodec-2-enoic acid","Retention Time":"3.500859618","Mass":"198.1616301","Formula":"C12H22O2","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"N-Acetylvanilalanine","Retention Time":"8.099926288","Mass":"253.0949667","Formula":"C12H15NO5","Data Base for Identification":"HMDB"},{"Metabolite":"Homo-L-arginine","Retention Time":"23.51190488","Mass":"188.1274092","Formula":"C7H16N4O2","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"tunicamine","Retention Time":"14.25796231","Mass":"311.1207151","Formula":"C11H22NO9","Data Base for Identification":"Metacyc"},{"Metabolite":"N2-gamma-Glutamylglutamine","Retention Time":"15.26498179","Mass":"275.1116994","Formula":"C10H17N3O6","Data Base for Identification":"HMDB_KEGG"},{"Metabolite":"7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone","Retention Time":"10.86192859","Mass":"342.1821729","Formula":"C21H26O4","Data Base for Identification":"HMDB"},{"Metabolite":"PS(39:4)","Retention Time":"3.042838106","Mass":"825.551564","Formula":"C45H80NO10P","Data Base for Identification":"Lipidmaps"},{"Metabolite":"N6-Acetyl-N6-hydroxy-L-lysine","Retention Time":"10.12375958","Mass":"204.111074","Formula":"C8H16N2O4","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"O-Phosphoethanolamine","Retention Time":"15.92103188","Mass":"141.0193011","Formula":"C2H8NO4P","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"3-Hydroxy-N6,N6,N6-trimethyl-L-lysine","Retention Time":"19.17718584","Mass":"204.1475484","Formula":"C9H21N2O3","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Koryoginsenoside R1","Retention Time":"2.996265169","Mass":"868.519761","Formula":"C46H76O15","Data Base for Identification":"HMDB"},{"Metabolite":"glutamyl-L-alaninol","Retention Time":"12.77725308","Mass":"204.1111973","Formula":"C8H16N2O4","Data Base for Identification":"Metacyc"},{"Metabolite":"PS(37:1)","Retention Time":"3.050147219","Mass":"803.565721","Formula":"C43H82NO10P","Data Base for Identification":"Lipidmaps"},{"Metabolite":"Hydroxybutyrylcarnitine","Retention Time":"10.54875316","Mass":"247.1420857","Formula":"C11H21NO5","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"Uridine triphosphate","Retention Time":"18.77808337","Mass":"483.9672756","Formula":"C9H15N2O15P3","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Ala/Asp/Asp/Asp/Glu","Retention Time":"4.916699982","Mass":"563.1717785","Formula":"C20H29N5O14","Data Base for Identification":"Peptides"},{"Metabolite":"3,4-Dehydrothiomorpholine-3-carboxylate","Retention Time":"7.58372431","Mass":"145.0198748","Formula":"C5H7NO2S","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"Phenol sulphate","Retention Time":"5.309787656","Mass":"173.9981915","Formula":"C6H6O4S","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"4-Hydroxyglutamate semialdehyde","Retention Time":"17.15499425","Mass":"147.0532859","Formula":"C5H9NO4","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Cystathionine","Retention Time":"16.95922467","Mass":"222.0675459","Formula":"C7H14N2O4S","Data Base for Identification":"Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"Indolepyruvate","Retention Time":"7.353284103","Mass":"203.0579107","Formula":"C11H9NO3","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Imidazoleacetic acid","Retention Time":"11.71763189","Mass":"126.0430404","Formula":"C5H6N2O2","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"GDP-3,6-dideoxy-D-galactose","Retention Time":"12.69221678","Mass":"573.0869781","Formula":"C16H25N5O14P2","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"4-Hydroxybutyric acid","Retention Time":"8.369294712","Mass":"104.0470608","Formula":"C4H8O3","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"benzenamine sulfate","Retention Time":"9.430128753","Mass":"173.0147801","Formula":"C6H6NO3S","Data Base for Identification":"Metacyc"},{"Metabolite":"triethylene glycol","Retention Time":"3.812370402","Mass":"150.0893311","Formula":"C6H14O4","Data Base for Identification":"Metacyc"},{"Metabolite":"PI(16:0/20:2)","Retention Time":"3.054793588","Mass":"862.5546291","Formula":"C45H83O13P","Data Base for Identification":"Lipidmaps_Metacyc_HMDB_KEGG"},{"Metabolite":"Trifluoroacetic acid","Retention Time":"14.61638028","Mass":"113.9926641","Formula":"C2HF3O2","Data Base for Identification":"HMDB"},{"Metabolite":"N-(2-hydroxyundecanoyl)-4,8-sphingadienine","Retention Time":"3.523007549","Mass":"481.4131975","Formula":"C29H55NO4","Data Base for Identification":"Metacyc"},{"Metabolite":"Targinine","Retention Time":"21.68201428","Mass":"188.1274131","Formula":"C7H16N4O2","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Ala/Cys/His/Asn/Gln","Retention Time":"8.652001415","Mass":"571.2186399","Formula":"C21H33N9O8S","Data Base for Identification":"Peptides"},{"Metabolite":"metoprine","Retention Time":"9.67577192","Mass":"268.0279081","Formula":"C11H10Cl2N4","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"4-({2-[(3-{2-[2-(acetyloxy)propan-2-yl]-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl}-1-hydroxy-3-methylbutan-2-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-2-aminobutanoic acid","Retention Time":"8.93506457","Mass":"679.2397024","Formula":"C31H41N3O12S","Data Base for Identification":"HMDB"},{"Metabolite":"PS(41:6)","Retention Time":"3.034194038","Mass":"849.5513812","Formula":"C47H80NO10P","Data Base for Identification":"Lipidmaps"},{"Metabolite":"Methyl cinnamate","Retention Time":"3.730180422","Mass":"162.0681438","Formula":"C10H10O2","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"Cyclovariegatin","Retention Time":"12.56676658","Mass":"354.0368837","Formula":"C18H10O8","Data Base for Identification":"HMDB"},{"Metabolite":"Phe/Ile/Met/Arg/Val","Retention Time":"3.845030987","Mass":"664.3742192","Formula":"C31H52N8O6S","Data Base for Identification":"Peptides"},{"Metabolite":"Ala/Cys/Ser/Thr/Thr","Retention Time":"11.57606659","Mass":"481.1847293","Formula":"C17H31N5O9S","Data Base for Identification":"Peptides"},{"Metabolite":"Pseudouridine","Retention Time":"11.85724388","Mass":"266.0514298","Formula":"C9H12N2O6","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"3-Oxooctadecanoic acid","Retention Time":"3.371353803","Mass":"298.2503026","Formula":"C18H34O3","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"(2R,4S)-2,4-Diaminopentanoate","Retention Time":"23.03578827","Mass":"132.0895863","Formula":"C5H12N2O2","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"Aspartyl-L-proline","Retention Time":"15.96311887","Mass":"230.0903527","Formula":"C9H14N2O5","Data Base for Identification":"HMDB_Peptides"},{"Metabolite":"Acetylcarnosine","Retention Time":"14.31501039","Mass":"285.1438064","Formula":"C11H16N4O4","Data Base for Identification":"HMDB"},{"Metabolite":"Tridecanoic acid","Retention Time":"3.423654588","Mass":"214.1928525","Formula":"C13H26O2","Data Base for Identification":"Lipidmaps_Metacyc_HMDB_KEGG"},{"Metabolite":"Allantoin","Retention Time":"14.53762469","Mass":"158.0435881","Formula":"C4H6N4O3","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"3-(methylsulfanyl)acryloate","Retention Time":"11.65713181","Mass":"118.0089875","Formula":"C4H5O2S","Data Base for Identification":"Metacyc"},{"Metabolite":"PS(18:0/18:2)","Retention Time":"3.039664097","Mass":"787.5350311","Formula":"C42H78NO10P","Data Base for Identification":"Lipidmaps_Metacyc_HMDB"},{"Metabolite":"Cytosine","Retention Time":"11.39937678","Mass":"111.0433841","Formula":"C4H5N3O","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"2-(Hydroxymethyl)-3-(acetamidomethylene)succinate","Retention Time":"20.23195511","Mass":"217.0580938","Formula":"C8H11NO6","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"Gallagic acid","Retention Time":"16.75710778","Mass":"604.0113026","Formula":"C28H12O16","Data Base for Identification":"HMDB"},{"Metabolite":"4-Nitroaniline","Retention Time":"7.599432933","Mass":"138.043009","Formula":"C6H6N2O2","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"N2,N2-Dimethylguanosine","Retention Time":"8.028132337","Mass":"311.1228871","Formula":"C12H17N5O5","Data Base for Identification":"HMDB"},{"Metabolite":"Ile/Lys/Pro","Retention Time":"20.15170566","Mass":"356.2423032","Formula":"C17H32N4O4","Data Base for Identification":"Peptides"},{"Metabolite":"PG(16:0/18:1)","Retention Time":"3.028012828","Mass":"748.5232973","Formula":"C40H77O10P","Data Base for Identification":"Lipidmaps_Metacyc_HMDB_KEGG"},{"Metabolite":"Glu/Ile/Pro/Pro/Tyr","Retention Time":"3.117830973","Mass":"617.3054001","Formula":"C30H43N5O9","Data Base for Identification":"Peptides"},{"Metabolite":"Cysteine-S-sulfate","Retention Time":"18.74553697","Mass":"200.9761909","Formula":"C3H7NO5S2","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"3,3'-Thiobispropanoic acid","Retention Time":"7.771898571","Mass":"178.0295852","Formula":"C6H10O4S","Data Base for Identification":"Metacyc_HMDB"},{"Metabolite":"biolumazine","Retention Time":"8.144029817","Mass":"240.0859005","Formula":"C9H12N4O4","Data Base for Identification":"Metacyc"},{"Metabolite":"2-Amino-5-(methylthio)pentanoic acid","Retention Time":"16.25657535","Mass":"163.0667512","Formula":"C6H13NO2S","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"6,9,12,15,18,21-Tetracosahexaynoic acid","Retention Time":"3.428761916","Mass":"344.1777368","Formula":"C24H24O2","Data Base for Identification":"Lipidmaps"},{"Metabolite":"8-Oxocoformycin","Retention Time":"7.958630037","Mass":"282.0963997","Formula":"C11H14N4O5","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"malyl alpha-D-glucosaminide","Retention Time":"16.51500741","Mass":"295.0898747","Formula":"C10H17NO9","Data Base for Identification":"Lipidmaps"},{"Metabolite":"Arabitol","Retention Time":"12.87033433","Mass":"152.0680539","Formula":"C5H12O5","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"5-Acetamidovalerate","Retention Time":"12.27998467","Mass":"159.0895214","Formula":"C7H13NO3","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"N-acetyl -D- glucosaminitol","Retention Time":"11.49711072","Mass":"223.1056744","Formula":"C8H17NO6","Data Base for Identification":"Metacyc"},{"Metabolite":"sn-glycero-3-Phosphoethanolamine","Retention Time":"15.41466238","Mass":"215.0554858","Formula":"C5H14NO6P","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Viscutin 1","Retention Time":"13.55056712","Mass":"526.1486167","Formula":"C27H26O11","Data Base for Identification":"Lipidmaps"},{"Metabolite":"N-a-Acetyl-L-arginine","Retention Time":"14.23607962","Mass":"216.1222951","Formula":"C8H16N4O3","Data Base for Identification":"Metacyc_HMDB"},{"Metabolite":"N-(2-hydroxytridecanoyl)-4,8-sphingadienine","Retention Time":"3.470796288","Mass":"509.4449816","Formula":"C31H59NO4","Data Base for Identification":"Metacyc"},{"Metabolite":"2,3-Diaminosalicylic acid","Retention Time":"8.032557072","Mass":"168.0538179","Formula":"C7H8N2O3","Data Base for Identification":"HMDB"},{"Metabolite":"Phosphohydroxypyruvic acid","Retention Time":"18.75098314","Mass":"229.9823486","Formula":"C3H5O7P","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Carnosine","Retention Time":"15.25640421","Mass":"226.106672","Formula":"C9H14N4O3","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"N-(2-hydroxypentadecanoyl)-phytosphingosine","Retention Time":"3.153008718","Mass":"557.5018134","Formula":"C33H67NO5","Data Base for Identification":"Metacyc"},{"Metabolite":"Uridine diphosphate-N-acetylglucosamine","Retention Time":"15.24774466","Mass":"607.0806995","Formula":"C17H27N3O17P2","Data Base for Identification":"Lipidmaps_Metacyc_Reactome_HMDB_KEGG"},{"Metabolite":"12-epi-hapalindole F (isothiocyanate)","Retention Time":"13.81649495","Mass":"370.1275558","Formula":"C21H23ClN2S","Data Base for Identification":"Metacyc"},{"Metabolite":"sulfonic acid","Retention Time":"12.99562208","Mass":"169.0411263","Formula":"C4H11NO4S","Data Base for Identification":"HMDB"},{"Metabolite":"Asp/Arg/Arg/Thr/Tyr","Retention Time":"3.821107156","Mass":"709.3494079","Formula":"C29H47N11O10","Data Base for Identification":"Peptides"},{"Metabolite":"gamma-Glutamylvaline","Retention Time":"10.68083218","Mass":"246.1210661","Formula":"C10H18N2O5","Data Base for Identification":"HMDB"},{"Metabolite":"PI(18:1/20:4)","Retention Time":"3.054192949","Mass":"884.5393106","Formula":"C47H81O13P","Data Base for Identification":"Lipidmaps_HMDB_KEGG"},{"Metabolite":"Glu/Ser/Val","Retention Time":"16.43319168","Mass":"350.1804268","Formula":"C13H23N3O7","Data Base for Identification":"Peptides"},{"Metabolite":"2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate","Retention Time":"14.37275728","Mass":"299.0077742","Formula":"C6H11N3O7P2","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"Met/Phe/Gly","Retention Time":"11.22611147","Mass":"353.1410499","Formula":"C16H23N3O4S","Data Base for Identification":"Peptides"},{"Metabolite":"Duloxetine","Retention Time":"19.23376326","Mass":"314.1450988","Formula":"C18H19NOS","Data Base for Identification":"HMDB"},{"Metabolite":"Asp/Gly/His/Pro/Trp","Retention Time":"4.290866852","Mass":"632.2334794","Formula":"C28H34N8O8","Data Base for Identification":"Peptides"},{"Metabolite":"Oxomemazine","Retention Time":"16.14207386","Mass":"330.1402684","Formula":"C18H22N2O2S","Data Base for Identification":"HMDB"},{"Metabolite":"FA oxo(16:0)","Retention Time":"3.419472641","Mass":"270.2189104","Formula":"C16H30O3","Data Base for Identification":"Lipidmaps"},{"Metabolite":"Secologanate","Retention Time":"16.93820007","Mass":"374.1205741","Formula":"C16H22O10","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"Isoputreanine","Retention Time":"15.87092904","Mass":"160.1212447","Formula":"C7H16N2O2","Data Base for Identification":"HMDB"},{"Metabolite":"PS(20:1/22:6)","Retention Time":"2.992513168","Mass":"861.5501135","Formula":"C48H80NO10P","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"3-hydroxypyridine","Retention Time":"7.755228717","Mass":"112.0637168","Formula":"C5H5NO","Data Base for Identification":"Metacyc"},{"Metabolite":"Folic acid","Retention Time":"17.24007832","Mass":"441.1395949","Formula":"C19H19N7O6","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Glucosylsphingosine","Retention Time":"3.838716703","Mass":"461.334123","Formula":"C24H47NO7","Data Base for Identification":"Lipidmaps_Metacyc_HMDB_KEGG"},{"Metabolite":"N-hydroxyvaline","Retention Time":"8.326837045","Mass":"133.0740643","Formula":"C5H11NO3","Data Base for Identification":"Metacyc"},{"Metabolite":"PS(16:0/18:0)","Retention Time":"3.018827993","Mass":"763.5345334","Formula":"C40H78NO10P","Data Base for Identification":"Lipidmaps_HMDB"},{"Metabolite":"(R) 2,3-Dihydroxy-3-methylvalerate","Retention Time":"7.526426668","Mass":"148.0732634","Formula":"C6H12O4","Data Base for Identification":"Lipidmaps_Metacyc_HMDB_KEGG"},{"Metabolite":"{4-[3-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-enoyl]phenyl}oxidanesulfonic acid","Retention Time":"16.34701887","Mass":"402.0765644","Formula":"C20H18O7S","Data Base for Identification":"HMDB"},{"Metabolite":"2-{4-[-1,2-diphenylbut-1-en-1-yl]phenoxy}acetic acid","Retention Time":"3.446068625","Mass":"358.1569524","Formula":"C24H22O3","Data Base for Identification":"HMDB"},{"Metabolite":"N-Acetyl-D-glucosaminate","Retention Time":"14.64225438","Mass":"237.0848352","Formula":"C8H15NO7","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"N-phosphocreatinate(2-)","Retention Time":"15.22785346","Mass":"211.035459","Formula":"C4H11N3O5P","Data Base for Identification":"HMDB"},{"Metabolite":"2-Heptenal","Retention Time":"3.192431259","Mass":"112.0889399","Formula":"C7H12O","Data Base for Identification":"Lipidmaps_Metacyc_HMDB"},{"Metabolite":"Dehydrophytosphingosine","Retention Time":"3.327664566","Mass":"315.2774091","Formula":"C18H37NO3","Data Base for Identification":"Lipidmaps_Metacyc_HMDB"},{"Metabolite":"4beta-Hydroxyobovatachromene","Retention Time":"11.26360191","Mass":"370.1408554","Formula":"C21H22O6","Data Base for Identification":"Lipidmaps"},{"Metabolite":"tirandamycin E","Retention Time":"3.664183384","Mass":"419.1942721","Formula":"C22H29NO7","Data Base for Identification":"Metacyc"},{"Metabolite":"Arg/Thr/Pro/Pro","Retention Time":"20.61604156","Mass":"469.2641734","Formula":"C20H35N7O6","Data Base for Identification":"Peptides"},{"Metabolite":"Ala/Asn/Ser","Retention Time":"16.71062953","Mass":"290.122766","Formula":"C10H18N4O6","Data Base for Identification":"Peptides"},{"Metabolite":"Ethiin","Retention Time":"10.80382397","Mass":"211.051006","Formula":"C5H11NO3S","Data Base for Identification":"Metacyc_HMDB"},{"Metabolite":"N-Nitrosoproline","Retention Time":"12.12903341","Mass":"144.0533185","Formula":"C5H8N2O3","Data Base for Identification":"HMDB"},{"Metabolite":"1-thio--D-glucose","Retention Time":"8.778218825","Mass":"196.0399773","Formula":"C6H12O5S","Data Base for Identification":"Metacyc"},{"Metabolite":"N-acetyl-9-O-acetylneuraminate","Retention Time":"14.99423896","Mass":"351.11711","Formula":"C13H20NO10","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"cis-Acetylacrylate","Retention Time":"13.56483113","Mass":"114.031422","Formula":"C5H6O3","Data Base for Identification":"HMDB_KEGG"},{"Metabolite":"Cys/Asp/Glu/Pro/Thr","Retention Time":"13.01379445","Mass":"563.1902638","Formula":"C21H33N5O11S","Data Base for Identification":"Peptides"},{"Metabolite":"Lenticin","Retention Time":"8.112739995","Mass":"246.1367688","Formula":"C14H18N2O2","Data Base for Identification":"HMDB_KEGG"},{"Metabolite":"Carmustine","Retention Time":"15.93302334","Mass":"213.0067104","Formula":"C5H9Cl2N3O2","Data Base for Identification":"HMDB"},{"Metabolite":"Pyrogallol-2-O-glucuronide","Retention Time":"9.763692983","Mass":"302.063658","Formula":"C12H14O9","Data Base for Identification":"HMDB"},{"Metabolite":"Alanyl-Serine","Retention Time":"21.11498042","Mass":"176.0798202","Formula":"C6H12N2O4","Data Base for Identification":"Metacyc_HMDB_Peptides"},{"Metabolite":"3-nitro-2-pentanol","Retention Time":"11.49567548","Mass":"133.073972","Formula":"C5H11NO3","Data Base for Identification":"Metacyc"},{"Metabolite":"N-Acetyldjenkolic acid","Retention Time":"13.93284166","Mass":"296.0499554","Formula":"C9H16N2O5S2","Data Base for Identification":"HMDB"},{"Metabolite":"tembetarine","Retention Time":"21.10919354","Mass":"343.1775045","Formula":"C20H26NO4","Data Base for Identification":"Metacyc"},{"Metabolite":"Hydroxypyruvic acid","Retention Time":"16.46751265","Mass":"104.0106888","Formula":"C3H4O4","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"ATPA","Retention Time":"7.299075492","Mass":"228.1109066","Formula":"C10H16N2O4","Data Base for Identification":"KEGG"},{"Metabolite":"deacetylcolchicine","Retention Time":"15.0105476","Mass":"357.1568096","Formula":"C20H24NO5","Data Base for Identification":"Metacyc"},{"Metabolite":"furaneol glucopyranoside","Retention Time":"16.03904165","Mass":"323.1215675","Formula":"C12H18O9","Data Base for Identification":"Metacyc"},{"Metabolite":"Cys/Lys/Lys/Gln/Arg","Retention Time":"7.855500002","Mass":"661.3706968","Formula":"C26H51N11O7S","Data Base for Identification":"Peptides"},{"Metabolite":"Asp/Thr/Asp/His","Retention Time":"11.61922887","Mass":"486.1713321","Formula":"C18H26N6O10","Data Base for Identification":"Peptides"},{"Metabolite":"PG(16:0/18:2)","Retention Time":"3.016393593","Mass":"746.5081495","Formula":"C40H75O10P","Data Base for Identification":"Lipidmaps_Metacyc_HMDB"},{"Metabolite":"PA(30:3)","Retention Time":"7.805638631","Mass":"614.3948844","Formula":"C33H59O8P","Data Base for Identification":"Lipidmaps"},{"Metabolite":"Ala/Glu/Glu/His/Arg","Retention Time":"16.08949696","Mass":"640.2912388","Formula":"C25H40N10O10","Data Base for Identification":"Peptides"},{"Metabolite":"1-carboxymethylpyridinium","Retention Time":"11.16362587","Mass":"137.047445","Formula":"C7H8NO2","Data Base for Identification":"Metacyc"},{"Metabolite":"N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]- (S)-alanine","Retention Time":"9.17302653","Mass":"368.1040465","Formula":"C16H20N2O6S","Data Base for Identification":"KEGG"},{"Metabolite":"Glyceric acid","Retention Time":"12.27347293","Mass":"106.0263247","Formula":"C3H6O4","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"PGP(a-13:0/i-22:0)","Retention Time":"2.999292086","Mass":"844.5222694","Formula":"C41H82O13P2","Data Base for Identification":"HMDB"},{"Metabolite":"pyrithiamine phosphate","Retention Time":"16.25146342","Mass":"384.1194008","Formula":"C14H20N4O4P","Data Base for Identification":"Metacyc"},{"Metabolite":"Malonic semialdehyde","Retention Time":"13.62964068","Mass":"88.01578103","Formula":"C3H4O3","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"FMPP","Retention Time":"8.119407868","Mass":"182.0608363","Formula":"C7H7FN4O","Data Base for Identification":"Metacyc"},{"Metabolite":"hydroxypyridine N-oxide","Retention Time":"20.14791667","Mass":"111.0317828","Formula":"C5H5NO2","Data Base for Identification":"Metacyc"},{"Metabolite":"Deoxyuridine","Retention Time":"7.847187321","Mass":"228.0740965","Formula":"C9H12N2O5","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"4'-methoxycyclopenine","Retention Time":"10.80565907","Mass":"324.1107542","Formula":"C18H16N2O4","Data Base for Identification":"Metacyc"},{"Metabolite":"casuarine","Retention Time":"7.963531494","Mass":"205.0945142","Formula":"C8H16NO5","Data Base for Identification":"Metacyc"},{"Metabolite":"N-(1-Deoxy-1-fructosyl)proline","Retention Time":"16.02846137","Mass":"323.1209654","Formula":"C11H19NO7","Data Base for Identification":"HMDB"},{"Metabolite":"(5'-(but-3-en-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)methyl acetate","Retention Time":"15.31005012","Mass":"288.0281828","Formula":"C15H12O2S2","Data Base for Identification":"Lipidmaps"},{"Metabolite":"Norepinephrine sulfate","Retention Time":"7.668728823","Mass":"249.0301429","Formula":"C8H11NO6S","Data Base for Identification":"HMDB"},{"Metabolite":"Secobarbital","Retention Time":"27.43339579","Mass":"238.1312097","Formula":"C12H18N2O3","Data Base for Identification":"HMDB"},{"Metabolite":"ADP-Mannose","Retention Time":"17.94553856","Mass":"589.0807309","Formula":"C16H25N5O15P2","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"Ala/Ile/Ile/Val/Val","Retention Time":"27.43679988","Mass":"513.3511837","Formula":"C25H47N5O6","Data Base for Identification":"Peptides"},{"Metabolite":"5-Pyridoxolactone","Retention Time":"8.058618969","Mass":"165.0422559","Formula":"C8H7NO3","Data Base for Identification":"Metacyc_HMDB_KEGG"},{"Metabolite":"4-Hydroxymethylphenylhydrazine","Retention Time":"8.724079955","Mass":"138.0789382","Formula":"C7H10N2O","Data Base for Identification":"Metacyc_KEGG"},{"Metabolite":"Quercetin 3'-sulfate","Retention Time":"17.20738864","Mass":"381.9999902","Formula":"C15H10O10S","Data Base for Identification":"Lipidmaps_Metacyc_HMDB_KEGG"},{"Metabolite":"Voglibose","Retention Time":"14.13967997","Mass":"313.137133","Formula":"C10H21NO7","Data Base for Identification":"HMDB"},{"Metabolite":"Glyceryl lactopalmitate","Retention Time":"20.53603035","Mass":"450.1114292","Formula":"C20H16N6O2S","Data Base for Identification":"HMDB"},{"Metabolite":"His/Met/Phe/Gly","Retention Time":"13.9218611","Mass":"490.2001091","Formula":"C22H30N6O5S","Data Base for Identification":"Peptides"},{"Metabolite":"aureothricin","Retention Time":"17.62434726","Mass":"242.0186488","Formula":"C9H10N2O2S2","Data Base for Identification":"Metacyc"},{"Metabolite":"Gln/Leu/Lys/Tyr","Retention Time":"17.24690023","Mass":"550.3114397","Formula":"C26H42N6O7","Data Base for Identification":"Peptides"},{"Metabolite":"rCdRP","Retention Time":"17.36391602","Mass":"397.0765681","Formula":"C12H18NO9P","Data Base for Identification":"Metacyc"},{"Metabolite":"Brassicanal B","Retention Time":"27.61085002","Mass":"233.0505373","Formula":"C12H11NO2S","Data Base for Identification":"HMDB"},{"Metabolite":"Glutamic acid","Retention Time":"15.14746759","Mass":"147.0532444","Formula":"C5H9NO4","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"},{"Metabolite":"Asparagine","Retention Time":"15.45695807","Mass":"132.0536047","Formula":"C4H8N2O3","Data Base for Identification":"Reactome_Metacyc_HMDB_KEGG"}]
}

}