{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000546","ANALYSIS_ID":"AN000833","VERSION":"1","CREATED_ON":"February 1, 2017, 10:00 am"},

"PROJECT":{"PROJECT_TITLE":"Multi-omics based identification of specific biochemical changes associated with PfKelch13-mutant artemisinin resistant Plasmodium falciparum","PROJECT_SUMMARY":"None","INSTITUTE":"Monash Institute of Pharmaceutical Sciences, Monash University","DEPARTMENT":"Drug Delivery, Disposition and Dynamics","LABORATORY":"Creek lab","LAST_NAME":"Creek","FIRST_NAME":"Darren","ADDRESS":"381 Royal Parade, Parkville, Melbourne, VIC3052, Australia","EMAIL":"Darren.Creek@monash.edu","PHONE":"N/A","FUNDING_SOURCE":"NHMRC"},

"STUDY":{"STUDY_TITLE":"Multi-omics based identification of specific biochemical changes associated with PfKelch13-mutant artemisinin resistant Plasmodium","STUDY_TYPE":"Cell type comparison","STUDY_SUMMARY":"Two clonaly artemisinin resistant parasitised red blood cells (trophozoite stage) were compared with artemsinin sensitive parasitised red blood cells by metabolomics analysis.","INSTITUTE":"Monash Institute of Pharmaceutical Sciences, Monash University","DEPARTMENT":"Drug Delivery, Disposition and Dynamics","LABORATORY":"Creek lab","LAST_NAME":"Creek","FIRST_NAME":"Darren","ADDRESS":"381 Royal Parade, Parkville, Melbourne, VIC3052, Australia","EMAIL":"Darren.Creek@monash.edu","PHONE":"N/A","NUM_GROUPS":"4","TOTAL_SUBJECTS":"13"},

"SUBJECT":{"SUBJECT_TYPE":"Cells","SUBJECT_SPECIES":"Plasmodium falciparum","TAXONOMY_ID":"5833","GENOTYPE_STRAIN":"Cam3.IIR539T (Cambodian isolate, artemisinin resistant) R1 | Cam3.IIC580Y (Cambodian isolate, artemisinin resistant) R2 | Cam3.IIrev (Cambodian isolate, artemisinin sensitive) S | uninfected red blood cells","CELL_STRAIN_DETAILS":"Artemisinin resistant strain (R1) | Artemisinin resistant strain (R2) | Artemisinin sensitive strain (S) | uninfected red blood cells","CELL_PRIMARY_IMMORTALIZED":"Primary | Primary | Primary | Primary","CELL_COUNTS":"5 x 10e7 per sample (purified infected cells) | 5 x 10e7 per sample (purified infected cells) | 5 x 10e7 per sample (purified infected cells) | 5 x 10e7 per sample"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"Cam3.IIR539T",
"Sample ID":"R1_60exp1",
"Factors":{"Artemisinin resistant":"Resistant","PfKelch13 mutation":"R539T"}
},
{
"Subject ID":"Cam3.IIR539T",
"Sample ID":"R1_60exp2",
"Factors":{"Artemisinin resistant":"Resistant","PfKelch13 mutation":"R539T"}
},
{
"Subject ID":"Cam3.IIR539T",
"Sample ID":"R1_60exp3",
"Factors":{"Artemisinin resistant":"Resistant","PfKelch13 mutation":"R539T"}
},
{
"Subject ID":"Cam3.IIC580Y",
"Sample ID":"R2_60exp1",
"Factors":{"Artemisinin resistant":"Resistant","PfKelch13 mutation":"C580Y"}
},
{
"Subject ID":"Cam3.IIC580Y",
"Sample ID":"R2_60exp2",
"Factors":{"Artemisinin resistant":"Resistant","PfKelch13 mutation":"C580Y"}
},
{
"Subject ID":"Cam3.IIC580Y",
"Sample ID":"R2_60exp3",
"Factors":{"Artemisinin resistant":"Resistant","PfKelch13 mutation":"C580Y"}
},
{
"Subject ID":"Cam3.IIrev",
"Sample ID":"S_60exp1",
"Factors":{"Artemisinin resistant":"Sensitive","PfKelch13 mutation":"WT"}
},
{
"Subject ID":"Cam3.IIrev",
"Sample ID":"S_60exp2",
"Factors":{"Artemisinin resistant":"Sensitive","PfKelch13 mutation":"WT"}
},
{
"Subject ID":"Cam3.IIrev",
"Sample ID":"S_60exp3",
"Factors":{"Artemisinin resistant":"Sensitive","PfKelch13 mutation":"WT"}
},
{
"Subject ID":"Uninfected red blood cells",
"Sample ID":"URBCS_exp1",
"Factors":{"Artemisinin resistant":"Uinfected red blood cells","PfKelch13 mutation":"Control"}
},
{
"Subject ID":"Uninfected red blood cells",
"Sample ID":"URBCS_exp2",
"Factors":{"Artemisinin resistant":"Uinfected red blood cells","PfKelch13 mutation":"Control"}
},
{
"Subject ID":"Uninfected red blood cells",
"Sample ID":"URBCS_exp3",
"Factors":{"Artemisinin resistant":"Uinfected red blood cells","PfKelch13 mutation":"Control"}
},
{
"Subject ID":"Uninfected red blood cells",
"Sample ID":"URBCS_exp4",
"Factors":{"Artemisinin resistant":"Uinfected red blood cells","PfKelch13 mutation":"Control"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"None","SAMPLE_TYPE":"Cell","COLLECTION_METHOD":"Plasmodium falciparum parasites (two clonal artemisnin resistant"},

"TREATMENT":{"TREATMENT_SUMMARY":"None"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Metabolism was quenched by washing with ice cold PBS (1 mL). Cells were then pelleted by centrifugation (6000 xg for 3 min) and metabolites were extracted from 5 x 107 uninfected red blood cells and 5 x 107 parasitised red blood cells reticulocytes by addition of 140 µL methanol containing internal standards (CHAPS, CAPS, PIPES and TRIS; 1 µM) and left for 1 hour at 4 °C with automatic vortex. After mixing, cellular debris was removed by centrifugation (16,000 rpm for 10 mins) and the supernatant was kept at -20 °C prior to analysis.","PROCESSING_METHOD":"Lysis with automatic vortex at 4°C","PROCESSING_STORAGE_CONDITIONS":"On ice or 4°C","EXTRACTION_METHOD":"Methanol","EXTRACT_STORAGE":"-20°C","SAMPLE_SPIKING":"Internal standards (CHAPS, CAPS, PIPES and TRIS; all at 1 µM) mixed in extraction solvent","CELL_TYPE":"Artemisinin resistant and sensitive parasitised red blood cells and uninfected red blood cells"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Untargeted HILIC method","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","COLUMN_NAME":"ZIC-pHILIC (Merck Sequant) column","FLOW_GRADIENT":"linear gradient -time, %B as follows: 0min- 80%, 15min- 50%, 18min- 5%, 21min- 5%, 24min- 80%, 32min- 80%.","FLOW_RATE":"300 μL/min","COLUMN_TEMPERATURE":"25°C","SOLVENT_A":"20 mM ammonium carbonate in water","SOLVENT_B":"100% acetonitrile","INJECTION_TEMPERATURE":"4 °C","INTERNAL_STANDARD":"internal standards (CHAPS, CAPS, PIPES and TRIS; all at 1 µM)","SAMPLE_INJECTION":"10 μL"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"Creek lab","OPERATOR_NAME":"Ghizal Siddiqui","DETECTOR_TYPE":"Orbitrap","SOFTWARE_VERSION":"Xcalibur","ACQUISITION_DATE":"02/09/2016 to 05/09/2016","DATA_FORMAT":".raw"},

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","CAPILLARY_TEMPERATURE":"300°C","CAPILLARY_VOLTAGE":"+50 V","FRAGMENTATION_METHOD":"None","SPRAY_VOLTAGE":"3.5kV"},

"MS_METABOLITE_DATA":{
"Units":"Peak height",

"Data":[{"Metabolite":"Raffinose","R1_60exp1":"80357","R1_60exp2":"11279","R1_60exp3":"111837","R2_60exp1":"70355","R2_60exp2":"6347","R2_60exp3":"14081","S_60exp1":"59501","S_60exp2":"21327","S_60exp3":"2985","URBCS_exp1":"431425","URBCS_exp2":"348825","URBCS_exp3":"20247","URBCS_exp4":"27653"},{"Metabolite":"LacCer(d32:1)","R1_60exp1":"25780","R1_60exp2":"109851","R1_60exp3":"50402","R2_60exp1":"21919","R2_60exp2":"77101","R2_60exp3":"75225","S_60exp1":"59284","S_60exp2":"15042","S_60exp3":"22380","URBCS_exp1":"30400","URBCS_exp2":"74503","URBCS_exp3":"264177","URBCS_exp4":"29130"},{"Metabolite":"Sucrose monopalmitate","R1_60exp1":"32054","R1_60exp2":"59109","R1_60exp3":"76981","R2_60exp1":"22029","R2_60exp2":"53158","R2_60exp3":"68594","S_60exp1":"43123","S_60exp2":"21035","S_60exp3":"29587","URBCS_exp1":"","URBCS_exp2":"108639","URBCS_exp3":"53530","URBCS_exp4":""},{"Metabolite":"2-Oxoglutarate","R1_60exp1":"954470","R1_60exp2":"1538319","R1_60exp3":"1711098","R2_60exp1":"573960","R2_60exp2":"1194703","R2_60exp3":"2000309","S_60exp1":"1334746","S_60exp2":"607183","S_60exp3":"667839","URBCS_exp1":"108800","URBCS_exp2":"5282050","URBCS_exp3":"1723404","URBCS_exp4":"67496"},{"Metabolite":"Acetyl phosphate","R1_60exp1":"32707","R1_60exp2":"53672","R1_60exp3":"37122","R2_60exp1":"73126","R2_60exp2":"42379","R2_60exp3":"23549","S_60exp1":"30114","S_60exp2":"29131","S_60exp3":"18805","URBCS_exp1":"75771","URBCS_exp2":"75847","URBCS_exp3":"88368","URBCS_exp4":"107223"},{"Metabolite":"PG(54:0)","R1_60exp1":"141397","R1_60exp2":"83275","R1_60exp3":"84530","R2_60exp1":"100178","R2_60exp2":"91516","R2_60exp3":"93565","S_60exp1":"81029","S_60exp2":"63739","S_60exp3":"61235","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"Hydantoin-5-propionate","R1_60exp1":"2483149","R1_60exp2":"2202829","R1_60exp3":"1859268","R2_60exp1":"1571192","R2_60exp2":"1642016","R2_60exp3":"1543036","S_60exp1":"1372482","S_60exp2":"1443892","S_60exp3":"1464895","URBCS_exp1":"79758","URBCS_exp2":"82276","URBCS_exp3":"240026","URBCS_exp4":"93466"},{"Metabolite":"L-prolyl-L-glycine","R1_60exp1":"92385","R1_60exp2":"49040","R1_60exp3":"48702","R2_60exp1":"67130","R2_60exp2":"56596","R2_60exp3":"41520","S_60exp1":"30065","S_60exp2":"49615","S_60exp3":"43586","URBCS_exp1":"10339","URBCS_exp2":"12819","URBCS_exp3":"","URBCS_exp4":"24697"},{"Metabolite":"Phosphocreatine","R1_60exp1":"33990","R1_60exp2":"34864","R1_60exp3":"40225","R2_60exp1":"32295","R2_60exp2":"26548","R2_60exp3":"25956","S_60exp1":"30976","S_60exp2":"24776","S_60exp3":"20365","URBCS_exp1":"197702","URBCS_exp2":"209396","URBCS_exp3":"141718","URBCS_exp4":"139493"},{"Metabolite":"Dide-O-methylsimmondsin","R1_60exp1":"23643","R1_60exp2":"34199","R1_60exp3":"30757","R2_60exp1":"24822","R2_60exp2":"15630","R2_60exp3":"32907","S_60exp1":"37856","S_60exp2":"23408","S_60exp3":"5951","URBCS_exp1":"143989","URBCS_exp2":"171587","URBCS_exp3":"202565","URBCS_exp4":"189981"},{"Metabolite":"FA hydroxy(10:0)","R1_60exp1":"140041","R1_60exp2":"148802","R1_60exp3":"127402","R2_60exp1":"123750","R2_60exp2":"277959","R2_60exp3":"157180","S_60exp1":"137965","S_60exp2":"87239","S_60exp3":"73741","URBCS_exp1":"225929","URBCS_exp2":"300605","URBCS_exp3":"429546","URBCS_exp4":"305795"},{"Metabolite":"LysoPA(18:0)","R1_60exp1":"74701","R1_60exp2":"120067","R1_60exp3":"99079","R2_60exp1":"78804","R2_60exp2":"72205","R2_60exp3":"155982","S_60exp1":"97269","S_60exp2":"55860","S_60exp3":"58103","URBCS_exp1":"351844","URBCS_exp2":"464766","URBCS_exp3":"423029","URBCS_exp4":"346032"},{"Metabolite":"CMP","R1_60exp1":"69984","R1_60exp2":"40278","R1_60exp3":"39710","R2_60exp1":"","R2_60exp2":"25213","R2_60exp3":"50428","S_60exp1":"16297","S_60exp2":"32037","S_60exp3":"49169","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"deacetylcolchicine","R1_60exp1":"254264","R1_60exp2":"327904","R1_60exp3":"290433","R2_60exp1":"245765","R2_60exp2":"468077","R2_60exp3":"344687","S_60exp1":"279050","S_60exp2":"194491","S_60exp3":"159799","URBCS_exp1":"682864","URBCS_exp2":"1009568","URBCS_exp3":"1206193","URBCS_exp4":"963006"},{"Metabolite":"PE(P-38:4)","R1_60exp1":"522151","R1_60exp2":"722643","R1_60exp3":"645168","R2_60exp1":"555534","R2_60exp2":"799317","R2_60exp3":"798047","S_60exp1":"712621","S_60exp2":"368963","S_60exp3":"329596","URBCS_exp1":"3965144","URBCS_exp2":"4468380","URBCS_exp3":"5358989","URBCS_exp4":"4196251"},{"Metabolite":"Gln-Leu-Lys-Tyr","R1_60exp1":"117153.1766","R1_60exp2":"176514.454","R1_60exp3":"130027.1554","R2_60exp1":"126448.3485","R2_60exp2":"207908.7299","R2_60exp3":"149289.3743","S_60exp1":"148176.0268","S_60exp2":"89997.14612","S_60exp3":"74513.93739","URBCS_exp1":"293866.5044","URBCS_exp2":"394737.4571","URBCS_exp3":"448739.3664","URBCS_exp4":"399968.181"},{"Metabolite":"Gravacridonetriol glucoside","R1_60exp1":"59391.37781","R1_60exp2":"57618.00424","R1_60exp3":"80591.24506","R2_60exp1":"52598.46271","R2_60exp2":"81093.66372","R2_60exp3":"62979.44002","S_60exp1":"71473.34932","S_60exp2":"40603.22151","S_60exp3":"37594.00588","URBCS_exp1":"151153.2626","URBCS_exp2":"189119.613","URBCS_exp3":"248498.6204","URBCS_exp4":"239430.9397"},{"Metabolite":"PE(38:5)","R1_60exp1":"1034340.175","R1_60exp2":"1112928.79","R1_60exp3":"1050474.978","R2_60exp1":"1092646.553","R2_60exp2":"1248601.594","R2_60exp3":"1029314.791","S_60exp1":"1064067.91","S_60exp2":"765463.1776","S_60exp3":"570926.9732","URBCS_exp1":"3501970.059","URBCS_exp2":"3620536.015","URBCS_exp3":"3336498.187","URBCS_exp4":"2684581.912"},{"Metabolite":"3-Cyano-L-alanine","R1_60exp1":"49972.55568","R1_60exp2":"40297.14485","R1_60exp3":"55174.70879","R2_60exp1":"37507.50853","R2_60exp2":"42713.74277","R2_60exp3":"46479.95157","S_60exp1":"43531.58358","S_60exp2":"26351.06618","S_60exp3":"37821.02826","URBCS_exp1":"19843.98448","URBCS_exp2":"24801.75234","URBCS_exp3":"36884.64763","URBCS_exp4":"26289.2461"},{"Metabolite":"Phosphodimethylethanolamine","R1_60exp1":"1208960.856","R1_60exp2":"983120.2093","R1_60exp3":"773457.7249","R2_60exp1":"975546.3863","R2_60exp2":"1317324.611","R2_60exp3":"813906.7128","S_60exp1":"626801.068","S_60exp2":"763221.317","S_60exp3":"729263.9878","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":"28638.52028"},{"Metabolite":"PS(38:5)","R1_60exp1":"100280.3967","R1_60exp2":"130738.2183","R1_60exp3":"121834.5","R2_60exp1":"138471.2353","R2_60exp2":"175267.5903","R2_60exp3":"131580.3923","S_60exp1":"110787.6548","S_60exp2":"71002.13761","S_60exp3":"83035.23157","URBCS_exp1":"148853.0104","URBCS_exp2":"128244.512","URBCS_exp3":"128134.0506","URBCS_exp4":"121485.2685"},{"Metabolite":"PS(34:1)","R1_60exp1":"1749955.678","R1_60exp2":"1931855.458","R1_60exp3":"1900608.851","R2_60exp1":"1595961.865","R2_60exp2":"1887017.785","R2_60exp3":"2020000.013","S_60exp1":"1362935.601","S_60exp2":"1226329.49","S_60exp3":"1489783.263","URBCS_exp1":"857963.8653","URBCS_exp2":"842328.7843","URBCS_exp3":"1002697.488","URBCS_exp4":"538115.2463"},{"Metabolite":"PS(38:6)","R1_60exp1":"452968.2173","R1_60exp2":"439006.3612","R1_60exp3":"492488.9987","R2_60exp1":"387330.2807","R2_60exp2":"606964.1678","R2_60exp3":"461346.8618","S_60exp1":"324968.7342","S_60exp2":"245416.8465","S_60exp3":"437268.262","URBCS_exp1":"464616.3951","URBCS_exp2":"456200.4264","URBCS_exp3":"503305.1667","URBCS_exp4":"572468.4636"},{"Metabolite":"Cys-Lys-Ser-Ser","R1_60exp1":"309973.1177","R1_60exp2":"250870.0971","R1_60exp3":"198203.0726","R2_60exp1":"208699.5026","R2_60exp2":"143481.9568","R2_60exp3":"139279.1365","S_60exp1":"142894.0807","S_60exp2":"249269.3015","S_60exp3":"166344.6248","URBCS_exp1":"43390.33544","URBCS_exp2":"44621.66886","URBCS_exp3":"58778.29682","URBCS_exp4":"52974.29927"},{"Metabolite":"Asp-Phe-Pro-Tyr","R1_60exp1":"69007.14392","R1_60exp2":"96445.22212","R1_60exp3":"69226.50732","R2_60exp1":"74820.62125","R2_60exp2":"163033.1479","R2_60exp3":"107617.8002","S_60exp1":"75095.34136","S_60exp2":"66274.72575","S_60exp3":"40118.51953","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"Glycerol","R1_60exp1":"45902.87709","R1_60exp2":"85993.67427","R1_60exp3":"19932.59521","R2_60exp1":"53734.76436","R2_60exp2":"19701.83268","R2_60exp3":"59154.04564","S_60exp1":"34575.90996","S_60exp2":"51848.39077","S_60exp3":"24796.13882","URBCS_exp1":"59529.09632","URBCS_exp2":"24166.67802","URBCS_exp3":"25613.99264","URBCS_exp4":"22189.39768"},{"Metabolite":"Bergaptol","R1_60exp1":"48123.0467","R1_60exp2":"57855.64598","R1_60exp3":"40157.23568","R2_60exp1":"38646.6629","R2_60exp2":"76178.51954","R2_60exp3":"56014.79129","S_60exp1":"55536.85551","S_60exp2":"36984.76304","S_60exp3":"25133.69908","URBCS_exp1":"109314.6566","URBCS_exp2":"161152.9269","URBCS_exp3":"225941.4748","URBCS_exp4":"195435.7387"},{"Metabolite":"PS(38:4)","R1_60exp1":"14511923.66","R1_60exp2":"13288753.19","R1_60exp3":"14687382.51","R2_60exp1":"12422509.41","R2_60exp2":"17722253.98","R2_60exp3":"15632547.85","S_60exp1":"11756551.24","S_60exp2":"9292462.291","S_60exp3":"11515091.48","URBCS_exp1":"45496954","URBCS_exp2":"47738748.87","URBCS_exp3":"49396277.63","URBCS_exp4":"41283869.24"},{"Metabolite":"PS(40:5)","R1_60exp1":"3812776.904","R1_60exp2":"4251537.25","R1_60exp3":"4415503.322","R2_60exp1":"3495956.312","R2_60exp2":"5520256.879","R2_60exp3":"4670622.679","S_60exp1":"3304175.033","S_60exp2":"2729141.501","S_60exp3":"3433669.31","URBCS_exp1":"10121265.03","URBCS_exp2":"11250108.56","URBCS_exp3":"14168114.58","URBCS_exp4":"9543249.38"},{"Metabolite":"cis-(homo)3aconitate","R1_60exp1":"75574.77169","R1_60exp2":"68179.21938","R1_60exp3":"69709.09214","R2_60exp1":"76499.44139","R2_60exp2":"86245.29779","R2_60exp3":"72528.98452","S_60exp1":"74796.96501","S_60exp2":"48854.57012","S_60exp3":"46635.44509","URBCS_exp1":"136759.3611","URBCS_exp2":"167764.92","URBCS_exp3":"220843.0257","URBCS_exp4":"255248.2301"},{"Metabolite":"Ala-Lys-Asp-Pro","R1_60exp1":"199475.0187","R1_60exp2":"161383.9432","R1_60exp3":"94408.79239","R2_60exp1":"90145.11087","R2_60exp2":"91710.91384","R2_60exp3":"67785.03019","S_60exp1":"66134.58245","S_60exp2":"143210.8772","S_60exp3":"121298.578","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"PS(34:2)","R1_60exp1":"463316.8364","R1_60exp2":"518681.6779","R1_60exp3":"505163.2084","R2_60exp1":"500033.8335","R2_60exp2":"616862.5736","R2_60exp3":"623650.0564","S_60exp1":"367332.1356","S_60exp2":"264437.7875","S_60exp3":"479077.2875","URBCS_exp1":"68243.0515","URBCS_exp2":"122449.232","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"[PI(18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1''-myo-inositol)","R1_60exp1":"627722.8191","R1_60exp2":"504578.8326","R1_60exp3":"665964.5109","R2_60exp1":"561363.7221","R2_60exp2":"432469.7425","R2_60exp3":"378487.188","S_60exp1":"485556.6458","S_60exp2":"476403.2554","S_60exp3":"444149.9548","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"Pyridoxine phosphate","R1_60exp1":"43417.75519","R1_60exp2":"29951.6721","R1_60exp3":"26151.12657","R2_60exp1":"53900.70035","R2_60exp2":"59593.31138","R2_60exp3":"25564.5712","S_60exp1":"34218.05359","S_60exp2":"26510.59297","S_60exp3":"20161.2757","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":"31977.26269"},{"Metabolite":"PA(36:4)","R1_60exp1":"428926.9827","R1_60exp2":"343447.0462","R1_60exp3":"474525.3285","R2_60exp1":"396139.6414","R2_60exp2":"515451.3179","R2_60exp3":"338785.1653","S_60exp1":"355093.6273","S_60exp2":"289173.2416","S_60exp3":"335023.7689","URBCS_exp1":"1365469.275","URBCS_exp2":"1502036.844","URBCS_exp3":"1264051.809","URBCS_exp4":"933339.9638"},{"Metabolite":"PE(P-40:4)","R1_60exp1":"138910.3304","R1_60exp2":"186655.2778","R1_60exp3":"152198.0347","R2_60exp1":"148321.8215","R2_60exp2":"293843.5589","R2_60exp3":"219088.7005","S_60exp1":"190696.5893","S_60exp2":"102114.706","S_60exp3":"101676.6138","URBCS_exp1":"890778.9384","URBCS_exp2":"1022005.768","URBCS_exp3":"1430167.339","URBCS_exp4":"978158.9683"},{"Metabolite":"PE(14:0/20:2(11Z,14Z))","R1_60exp1":"423143.0054","R1_60exp2":"526636.0962","R1_60exp3":"523786.9429","R2_60exp1":"427077.5718","R2_60exp2":"530566.5659","R2_60exp3":"498155.051","S_60exp1":"427415.5372","S_60exp2":"390526.7491","S_60exp3":"353356.9305","URBCS_exp1":"269070.1511","URBCS_exp2":"285574.6877","URBCS_exp3":"264423.3575","URBCS_exp4":"377241.2223"},{"Metabolite":"[PS(20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine","R1_60exp1":"65191","R1_60exp2":"97514","R1_60exp3":"85796","R2_60exp1":"46380","R2_60exp2":"104338","R2_60exp3":"94436","S_60exp1":"57250","S_60exp2":"35574","S_60exp3":"93756","URBCS_exp1":"186640","URBCS_exp2":"115099","URBCS_exp3":"170620","URBCS_exp4":"323522"},{"Metabolite":"(S)-ATPA","R1_60exp1":"202073","R1_60exp2":"146349","R1_60exp3":"150129","R2_60exp1":"143932","R2_60exp2":"93400","R2_60exp3":"113357","S_60exp1":"115666","S_60exp2":"132968","S_60exp3":"141461","URBCS_exp1":"27530","URBCS_exp2":"25048","URBCS_exp3":"30309","URBCS_exp4":"27447"},{"Metabolite":"Ile-Thr","R1_60exp1":"95567","R1_60exp2":"77483","R1_60exp3":"39076","R2_60exp1":"62152","R2_60exp2":"38435","R2_60exp3":"48842","S_60exp1":"18579","S_60exp2":"78558","S_60exp3":"59936","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"Orthophosphate","R1_60exp1":"564727","R1_60exp2":"536544","R1_60exp3":"518839","R2_60exp1":"575582","R2_60exp2":"871360","R2_60exp3":"614057","S_60exp1":"554554","S_60exp2":"419439","S_60exp3":"369602","URBCS_exp1":"1441684","URBCS_exp2":"1686268","URBCS_exp3":"1639095","URBCS_exp4":"2107811"},{"Metabolite":"Ala-Glu-Ala-Glu","R1_60exp1":"67648","R1_60exp2":"34231","R1_60exp3":"38732","R2_60exp1":"40289","R2_60exp2":"31400","R2_60exp3":"21682","S_60exp1":"10830","S_60exp2":"60309","S_60exp3":"35874","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"N-Acetyl-L-citrulline","R1_60exp1":"214924","R1_60exp2":"146081","R1_60exp3":"107895","R2_60exp1":"107298","R2_60exp2":"86553","R2_60exp3":"75894","S_60exp1":"67620","S_60exp2":"179178","S_60exp3":"117670","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"Phosphoramidate","R1_60exp1":"36691","R1_60exp2":"40470","R1_60exp3":"57070","R2_60exp1":"62402","R2_60exp2":"47695","R2_60exp3":"43295","S_60exp1":"45268","S_60exp2":"31876","S_60exp3":"34533","URBCS_exp1":"129327","URBCS_exp2":"214848","URBCS_exp3":"157032","URBCS_exp4":"182781"},{"Metabolite":"[SP] Sphing-4-enine-1-phosphate","R1_60exp1":"54062","R1_60exp2":"81614","R1_60exp3":"67311","R2_60exp1":"80339","R2_60exp2":"","R2_60exp3":"85438","S_60exp1":"79869","S_60exp2":"69927","S_60exp3":"25416","URBCS_exp1":"213257","URBCS_exp2":"253303","URBCS_exp3":"250720","URBCS_exp4":"169999"},{"Metabolite":"Asn-Ser","R1_60exp1":"63383","R1_60exp2":"65533","R1_60exp3":"65005","R2_60exp1":"53550","R2_60exp2":"63202","R2_60exp3":"64828","S_60exp1":"39530","S_60exp2":"53528","S_60exp3":"59276","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"Ala-Ser","R1_60exp1":"808759","R1_60exp2":"453205","R1_60exp3":"388109","R2_60exp1":"375397","R2_60exp2":"333104","R2_60exp3":"292437","S_60exp1":"292616","S_60exp2":"628033","S_60exp3":"403845","URBCS_exp1":"20003","URBCS_exp2":"25871","URBCS_exp3":"43265","URBCS_exp4":"30034"},{"Metabolite":"D-Glucosamine","R1_60exp1":"131946","R1_60exp2":"101525","R1_60exp3":"156193","R2_60exp1":"134046","R2_60exp2":"86181","R2_60exp3":"95298","S_60exp1":"171124","S_60exp2":"108414","S_60exp3":"68744","URBCS_exp1":"1030086","URBCS_exp2":"1027337","URBCS_exp3":"768310","URBCS_exp4":"740210"},{"Metabolite":"Betaine","R1_60exp1":"128251","R1_60exp2":"108504","R1_60exp3":"157861","R2_60exp1":"143813","R2_60exp2":"119826","R2_60exp3":"103048","S_60exp1":"179981","S_60exp2":"104330","S_60exp3":"71129","URBCS_exp1":"847629","URBCS_exp2":"884140","URBCS_exp3":"553309","URBCS_exp4":"676364"},{"Metabolite":"Cholate","R1_60exp1":"56108","R1_60exp2":"140415","R1_60exp3":"68734","R2_60exp1":"52576","R2_60exp2":"","R2_60exp3":"137091","S_60exp1":"72164","S_60exp2":"84206","S_60exp3":"58017","URBCS_exp1":"80148","URBCS_exp2":"103129","URBCS_exp3":"79604","URBCS_exp4":"82083"},{"Metabolite":"D-Glucose 6-phosphate","R1_60exp1":"2707545","R1_60exp2":"3918122","R1_60exp3":"3500104","R2_60exp1":"2867062","R2_60exp2":"4276780","R2_60exp3":"3837341","S_60exp1":"3564388","S_60exp2":"2202273","S_60exp3":"2752888","URBCS_exp1":"2465708","URBCS_exp2":"2159335","URBCS_exp3":"2204788","URBCS_exp4":"1925869"},{"Metabolite":"PE(30:4)","R1_60exp1":"308859","R1_60exp2":"340954","R1_60exp3":"332366","R2_60exp1":"280938","R2_60exp2":"356819","R2_60exp3":"346665","S_60exp1":"351861","S_60exp2":"334739","S_60exp3":"165071","URBCS_exp1":"717993","URBCS_exp2":"781297","URBCS_exp3":"556304","URBCS_exp4":"508596"},{"Metabolite":"[PE(18:2/18:2)] 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine","R1_60exp1":"240033","R1_60exp2":"254272","R1_60exp3":"249540","R2_60exp1":"244216","R2_60exp2":"218907","R2_60exp3":"226469","S_60exp1":"229046","S_60exp2":"204653","S_60exp3":"190355","URBCS_exp1":"340401","URBCS_exp2":"333309","URBCS_exp3":"282938","URBCS_exp4":"344240"},{"Metabolite":"PE(31:4)","R1_60exp1":"597732","R1_60exp2":"618194","R1_60exp3":"589704","R2_60exp1":"567547","R2_60exp2":"702586","R2_60exp3":"575904","S_60exp1":"751191","S_60exp2":"451780","S_60exp3":"386069","URBCS_exp1":"1492945","URBCS_exp2":"1718525","URBCS_exp3":"1330609","URBCS_exp4":"1134366"},{"Metabolite":"PI(40:5)","R1_60exp1":"444567","R1_60exp2":"491624","R1_60exp3":"460687","R2_60exp1":"446308","R2_60exp2":"672942","R2_60exp3":"582123","S_60exp1":"391590","S_60exp2":"371657","S_60exp3":"395636","URBCS_exp1":"61428","URBCS_exp2":"79357","URBCS_exp3":"317463","URBCS_exp4":"134572"},{"Metabolite":"[PE(18:1/16:0)] 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine","R1_60exp1":"781157","R1_60exp2":"834852","R1_60exp3":"826670","R2_60exp1":"707892","R2_60exp2":"625537","R2_60exp3":"606459","S_60exp1":"726100","S_60exp2":"655818","S_60exp3":"666349","URBCS_exp1":"550714","URBCS_exp2":"536467","URBCS_exp3":"438152","URBCS_exp4":"521087"},{"Metabolite":"Met-Met-Ala","R1_60exp1":"57774","R1_60exp2":"38356","R1_60exp3":"40784","R2_60exp1":"33954","R2_60exp2":"15908","R2_60exp3":"28274","S_60exp1":"14465","S_60exp2":"35127","S_60exp3":"55547","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"PA(36:3)","R1_60exp1":"386981","R1_60exp2":"321350","R1_60exp3":"478834","R2_60exp1":"348458","R2_60exp2":"522345","R2_60exp3":"423680","S_60exp1":"367324","S_60exp2":"313527","S_60exp3":"332466","URBCS_exp1":"1077760","URBCS_exp2":"1201897","URBCS_exp3":"1179036","URBCS_exp4":"957020"},{"Metabolite":"N2-Succinyl-L-ornithine","R1_60exp1":"703549","R1_60exp2":"529759","R1_60exp3":"642829","R2_60exp1":"578579","R2_60exp2":"369625","R2_60exp3":"417044","S_60exp1":"403457","S_60exp2":"612541","S_60exp3":"530817","URBCS_exp1":"36305","URBCS_exp2":"19048","URBCS_exp3":"9557","URBCS_exp4":"16727"},{"Metabolite":"5-L-Glutamylglycine","R1_60exp1":"153423","R1_60exp2":"202963","R1_60exp3":"143253","R2_60exp1":"111375","R2_60exp2":"144463","R2_60exp3":"142868","S_60exp1":"127734","S_60exp2":"148211","S_60exp3":"137794","URBCS_exp1":"36048","URBCS_exp2":"39817","URBCS_exp3":"133076","URBCS_exp4":"109055"},{"Metabolite":"sn-Glycerol 3-phosphate","R1_60exp1":"3562937","R1_60exp2":"3085157","R1_60exp3":"3592516","R2_60exp1":"3751154","R2_60exp2":"2202454","R2_60exp3":"3688285","S_60exp1":"3325177","S_60exp2":"3341174","S_60exp3":"2263187","URBCS_exp1":"30963205","URBCS_exp2":"28871938","URBCS_exp3":"26401459","URBCS_exp4":"11339161"},{"Metabolite":"4-Methyl-2-oxopentanoate","R1_60exp1":"86506","R1_60exp2":"134145","R1_60exp3":"125114","R2_60exp1":"71467","R2_60exp2":"122115","R2_60exp3":"130447","S_60exp1":"110409","S_60exp2":"88400","S_60exp3":"95250","URBCS_exp1":"217686","URBCS_exp2":"354437","URBCS_exp3":"398481","URBCS_exp4":"348451"},{"Metabolite":"Cyclic ADP-ribose","R1_60exp1":"3190417","R1_60exp2":"3418276","R1_60exp3":"3154972","R2_60exp1":"3388435","R2_60exp2":"3415425","R2_60exp3":"3846354","S_60exp1":"2830559","S_60exp2":"2560581","S_60exp3":"2887770","URBCS_exp1":"1825348","URBCS_exp2":"1734724","URBCS_exp3":"1423292","URBCS_exp4":"1352674"},{"Metabolite":"PS(36:4)","R1_60exp1":"814881","R1_60exp2":"930761","R1_60exp3":"959422","R2_60exp1":"759600","R2_60exp2":"1113963","R2_60exp3":"1026902","S_60exp1":"667203","S_60exp2":"620021","S_60exp3":"947101","URBCS_exp1":"782377","URBCS_exp2":"657353","URBCS_exp3":"664166","URBCS_exp4":"674602"},{"Metabolite":"Orotidine","R1_60exp1":"304924","R1_60exp2":"533368","R1_60exp3":"341646","R2_60exp1":"307534","R2_60exp2":"392278","R2_60exp3":"462708","S_60exp1":"338879","S_60exp2":"274497","S_60exp3":"368312","URBCS_exp1":"1372849","URBCS_exp2":"1138112","URBCS_exp3":"2086548","URBCS_exp4":"1642272"},{"Metabolite":"Miroestrol","R1_60exp1":"807954","R1_60exp2":"824824","R1_60exp3":"821452","R2_60exp1":"862316","R2_60exp2":"1472696","R2_60exp3":"976881","S_60exp1":"848960","S_60exp2":"706539","S_60exp3":"612885","URBCS_exp1":"1382793","URBCS_exp2":"1582057","URBCS_exp3":"1603065","URBCS_exp4":"2520772"},{"Metabolite":"(R,R)-Tartaric acid","R1_60exp1":"204438","R1_60exp2":"253601","R1_60exp3":"251470","R2_60exp1":"231677","R2_60exp2":"344331","R2_60exp3":"270350","S_60exp1":"280864","S_60exp2":"194790","S_60exp3":"163358","URBCS_exp1":"581094","URBCS_exp2":"676210","URBCS_exp3":"808133","URBCS_exp4":"767761"},{"Metabolite":"PI(38:5)","R1_60exp1":"432142","R1_60exp2":"418995","R1_60exp3":"369674","R2_60exp1":"339293","R2_60exp2":"673329","R2_60exp3":"410733","S_60exp1":"341225","S_60exp2":"373101","S_60exp3":"337471","URBCS_exp1":"333829","URBCS_exp2":"435836","URBCS_exp3":"584572","URBCS_exp4":"321120"},{"Metabolite":"PE(36:3)","R1_60exp1":"588114","R1_60exp2":"578511","R1_60exp3":"704239","R2_60exp1":"678066","R2_60exp2":"860515","R2_60exp3":"651093","S_60exp1":"648407","S_60exp2":"600928","S_60exp3":"425679","URBCS_exp1":"1626747","URBCS_exp2":"2157251","URBCS_exp3":"2132718","URBCS_exp4":"2284936"},{"Metabolite":"Allogibberic acid","R1_60exp1":"30722","R1_60exp2":"26235","R1_60exp3":"34554","R2_60exp1":"40944","R2_60exp2":"26847","R2_60exp3":"30207","S_60exp1":"42213","S_60exp2":"28612","S_60exp3":"15634","URBCS_exp1":"238717","URBCS_exp2":"286114","URBCS_exp3":"175580","URBCS_exp4":"196295"},{"Metabolite":"PI(36:1)","R1_60exp1":"2254541","R1_60exp2":"2789928","R1_60exp3":"2159831","R2_60exp1":"2069272","R2_60exp2":"3320801","R2_60exp3":"2596234","S_60exp1":"2213761","S_60exp2":"2336186","S_60exp3":"1759574","URBCS_exp1":"177200","URBCS_exp2":"244988","URBCS_exp3":"525057","URBCS_exp4":"247074"},{"Metabolite":"[FA (20:1)] 11Z-eicosenoic acid","R1_60exp1":"87305","R1_60exp2":"114204","R1_60exp3":"89693","R2_60exp1":"88132","R2_60exp2":"129692","R2_60exp3":"91601","S_60exp1":"77599","S_60exp2":"77510","S_60exp3":"94073","URBCS_exp1":"196565","URBCS_exp2":"126415","URBCS_exp3":"147825","URBCS_exp4":"127907"},{"Metabolite":"Met-Thr-Asp","R1_60exp1":"49578","R1_60exp2":"21622","R1_60exp3":"29024","R2_60exp1":"71928","R2_60exp2":"70543","R2_60exp3":"37710","S_60exp1":"35007","S_60exp2":"29347","S_60exp3":"27343","URBCS_exp1":"113290","URBCS_exp2":"99444","URBCS_exp3":"60522","URBCS_exp4":"54900"},{"Metabolite":"Cys-Leu-Cys-Tyr","R1_60exp1":"78756","R1_60exp2":"100640","R1_60exp3":"74596","R2_60exp1":"93604","R2_60exp2":"130262","R2_60exp3":"109285","S_60exp1":"101880","S_60exp2":"70621","S_60exp3":"59473","URBCS_exp1":"43075","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"Asp-Trp-Asp-Gln","R1_60exp1":"45632","R1_60exp2":"59724","R1_60exp3":"45063","R2_60exp1":"39202","R2_60exp2":"32343","R2_60exp3":"53827","S_60exp1":"68138","S_60exp2":"51808","S_60exp3":"22635","URBCS_exp1":"227556","URBCS_exp2":"217527","URBCS_exp3":"233609","URBCS_exp4":"262145"},{"Metabolite":"N-D-Glucosylarylamine","R1_60exp1":"306073","R1_60exp2":"302543","R1_60exp3":"269351","R2_60exp1":"307296","R2_60exp2":"392605","R2_60exp3":"342547","S_60exp1":"384856","S_60exp2":"243939","S_60exp3":"197689","URBCS_exp1":"519194","URBCS_exp2":"782434","URBCS_exp3":"888276","URBCS_exp4":"646146"},{"Metabolite":"PA(34:2)","R1_60exp1":"760996","R1_60exp2":"586958","R1_60exp3":"738192","R2_60exp1":"662282","R2_60exp2":"979840","R2_60exp3":"758991","S_60exp1":"671995","S_60exp2":"514168","S_60exp3":"685479","URBCS_exp1":"1861832","URBCS_exp2":"2245344","URBCS_exp3":"2092760","URBCS_exp4":"1992068"},{"Metabolite":"Hydroxymethylphosphonate","R1_60exp1":"117927","R1_60exp2":"134746","R1_60exp3":"147773","R2_60exp1":"198303","R2_60exp2":"171870","R2_60exp3":"198835","S_60exp1":"106742","S_60exp2":"114767","S_60exp3":"129631","URBCS_exp1":"157072","URBCS_exp2":"201996","URBCS_exp3":"175929","URBCS_exp4":"169037"},{"Metabolite":"FA (20:0)","R1_60exp1":"268858","R1_60exp2":"415930","R1_60exp3":"402257","R2_60exp1":"422213","R2_60exp2":"657570","R2_60exp3":"474437","S_60exp1":"302812","S_60exp2":"285149","S_60exp3":"361150","URBCS_exp1":"708832","URBCS_exp2":"621927","URBCS_exp3":"748308","URBCS_exp4":"1799953"},{"Metabolite":"[PA(16:0/18:1)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphate","R1_60exp1":"1419434","R1_60exp2":"1265377","R1_60exp3":"1415231","R2_60exp1":"1199801","R2_60exp2":"1719317","R2_60exp3":"1447756","S_60exp1":"1305310","S_60exp2":"1298266","S_60exp3":"1115519","URBCS_exp1":"2716779","URBCS_exp2":"2797673","URBCS_exp3":"2862820","URBCS_exp4":"2893041"},{"Metabolite":"UDP-N-acetyl-D-galactosamine","R1_60exp1":"1257719.216","R1_60exp2":"782469.1605","R1_60exp3":"1170620.437","R2_60exp1":"1027822.497","R2_60exp2":"1063724.621","R2_60exp3":"1019690.453","S_60exp1":"893693.3239","S_60exp2":"1005807.582","S_60exp3":"984697.5046","URBCS_exp1":"2515414.582","URBCS_exp2":"2312558.258","URBCS_exp3":"1423235.785","URBCS_exp4":"656232.802"},{"Metabolite":"N-Acetyl-L-glutamate","R1_60exp1":"91105.74704","R1_60exp2":"110624.659","R1_60exp3":"91851.27682","R2_60exp1":"103125.2636","R2_60exp2":"121697.2835","R2_60exp3":"108003.187","S_60exp1":"81577.46263","S_60exp2":"86518.52367","S_60exp3":"91699.51589","URBCS_exp1":"65957.35285","URBCS_exp2":"22269.86199","URBCS_exp3":"35307.48316","URBCS_exp4":"51096.65066"},{"Metabolite":"D-Xylonolactone","R1_60exp1":"752325.6926","R1_60exp2":"1832475.392","R1_60exp3":"594505.7217","R2_60exp1":"1104217.166","R2_60exp2":"2084826.831","R2_60exp3":"1541146.391","S_60exp1":"815355.7606","S_60exp2":"858028.1498","S_60exp3":"1032776.782","URBCS_exp1":"1325792.456","URBCS_exp2":"1216030.998","URBCS_exp3":"7154166.792","URBCS_exp4":"3446696.416"},{"Metabolite":"N-Acetyl-D-glucosamine 6-phosphate","R1_60exp1":"92127.95034","R1_60exp2":"57526.75616","R1_60exp3":"99738.75169","R2_60exp1":"107886.276","R2_60exp2":"75042.65701","R2_60exp3":"70706.41678","S_60exp1":"92265.67193","S_60exp2":"74884.44866","S_60exp3":"68922.69713","URBCS_exp1":"384238.048","URBCS_exp2":"394529.4488","URBCS_exp3":"185758.3614","URBCS_exp4":"243571.0041"},{"Metabolite":"3-Phospho-D-glycerate","R1_60exp1":"1129455.16","R1_60exp2":"575720.2195","R1_60exp3":"1070899.052","R2_60exp1":"1525983.611","R2_60exp2":"1398072.704","R2_60exp3":"1268149.708","S_60exp1":"1016047.477","S_60exp2":"709247.1303","S_60exp3":"893128.7982","URBCS_exp1":"3287769.136","URBCS_exp2":"2975149.044","URBCS_exp3":"2518522.231","URBCS_exp4":"4023900.388"},{"Metabolite":"[PI(18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1''-myo-inositol)","R1_60exp1":"70799.54006","R1_60exp2":"68821.38728","R1_60exp3":"64116.98811","R2_60exp1":"69383.20219","R2_60exp2":"115828.2874","R2_60exp3":"89879.31023","S_60exp1":"73976.64642","S_60exp2":"57173.30593","S_60exp3":"58431.66815","URBCS_exp1":"82729.13158","URBCS_exp2":"106858.3074","URBCS_exp3":"134345.9652","URBCS_exp4":"93521.38135"},{"Metabolite":"1-18:2-2-18:2-monogalactosyldiacylglycerol","R1_60exp1":"165929.2599","R1_60exp2":"205555.0588","R1_60exp3":"181423.4223","R2_60exp1":"166716.9665","R2_60exp2":"166669.8208","R2_60exp3":"179354.3135","S_60exp1":"174261.5385","S_60exp2":"188169.3225","S_60exp3":"143889.4147","URBCS_exp1":"189641.632","URBCS_exp2":"234563.3019","URBCS_exp3":"329058.5198","URBCS_exp4":"309703.0101"},{"Metabolite":"D-Sorbitol","R1_60exp1":"10268364.76","R1_60exp2":"11292320.78","R1_60exp3":"11696497.35","R2_60exp1":"11669630.05","R2_60exp2":"4657288.897","R2_60exp3":"14497927.44","S_60exp1":"15203498.2","S_60exp2":"12317915.13","S_60exp3":"5371256.73","URBCS_exp1":"96049125.12","URBCS_exp2":"86044092.28","URBCS_exp3":"111567454.6","URBCS_exp4":"95785103.73"},{"Metabolite":"nonulose 9-phosphate","R1_60exp1":"73299.50706","R1_60exp2":"97776.49547","R1_60exp3":"74623.59464","R2_60exp1":"111115.7251","R2_60exp2":"151295.2043","R2_60exp3":"86689.2442","S_60exp1":"89150.2916","S_60exp2":"62398.68845","S_60exp3":"76361.97393","URBCS_exp1":"292263.4082","URBCS_exp2":"246942.2792","URBCS_exp3":"275201.1942","URBCS_exp4":"303044.7113"},{"Metabolite":"ancymidol","R1_60exp1":"325189.4525","R1_60exp2":"396603.4237","R1_60exp3":"313748.4938","R2_60exp1":"386859.7311","R2_60exp2":"401514.7666","R2_60exp3":"343022.8543","S_60exp1":"377966.6594","S_60exp2":"257949.1636","S_60exp3":"327922.1214","URBCS_exp1":"899090.0312","URBCS_exp2":"796368.4468","URBCS_exp3":"920422.8778","URBCS_exp4":"309446.1078"},{"Metabolite":"D-Mannitol 1-phosphate","R1_60exp1":"4337917.318","R1_60exp2":"5716500.32","R1_60exp3":"5025377.653","R2_60exp1":"6184366.158","R2_60exp2":"5659977.724","R2_60exp3":"5591578.936","S_60exp1":"6087377.887","S_60exp2":"3894931.247","S_60exp3":"4341152.7","URBCS_exp1":"8128998.907","URBCS_exp2":"7150701.436","URBCS_exp3":"7522971.324","URBCS_exp4":"6243326.502"},{"Metabolite":"3-beta-D-Galactosyl-sn-glycerol","R1_60exp1":"156804.4458","R1_60exp2":"129089.6312","R1_60exp3":"169819.9562","R2_60exp1":"158914.5315","R2_60exp2":"148077.166","R2_60exp3":"122471.9808","S_60exp1":"235039.2345","S_60exp2":"134545.3454","S_60exp3":"94769.14544","URBCS_exp1":"953954.1446","URBCS_exp2":"936318.8234","URBCS_exp3":"778442.167","URBCS_exp4":"610881.4824"},{"Metabolite":"PI(36:4)","R1_60exp1":"345126.4519","R1_60exp2":"285148.822","R1_60exp3":"336007.1552","R2_60exp1":"256266.8574","R2_60exp2":"416077.3407","R2_60exp3":"313947.2412","S_60exp1":"307422.5239","S_60exp2":"331950.9567","S_60exp3":"277221.8036","URBCS_exp1":"876675.3565","URBCS_exp2":"905650.1612","URBCS_exp3":"992109.3321","URBCS_exp4":"819684.8497"},{"Metabolite":"sn-glycero-3-Phosphoethanolamine","R1_60exp1":"282640.1453","R1_60exp2":"288850.8198","R1_60exp3":"261122.6342","R2_60exp1":"281108.3975","R2_60exp2":"445630.9071","R2_60exp3":"268249.7935","S_60exp1":"349382.6978","S_60exp2":"196445.6243","S_60exp3":"259599.046","URBCS_exp1":"818091.6303","URBCS_exp2":"1057752.479","URBCS_exp3":"864018.5566","URBCS_exp4":"1498943.352"},{"Metabolite":"LysoPA(16:0)","R1_60exp1":"88235.06625","R1_60exp2":"143647.7274","R1_60exp3":"114352.5805","R2_60exp1":"98740.27912","R2_60exp2":"66716.94263","R2_60exp3":"172827.5278","S_60exp1":"147506.0746","S_60exp2":"82835.7912","S_60exp3":"102883.8014","URBCS_exp1":"402499.7829","URBCS_exp2":"425417.8665","URBCS_exp3":"441265.5977","URBCS_exp4":"498196.8146"},{"Metabolite":"PS(18:0/18:1(9Z))","R1_60exp1":"647524.2603","R1_60exp2":"880924.7062","R1_60exp3":"937749.9845","R2_60exp1":"928250.1017","R2_60exp2":"942114.7289","R2_60exp3":"961515.864","S_60exp1":"802875.8122","S_60exp2":"783853.987","S_60exp3":"738187.3559","URBCS_exp1":"276517.3152","URBCS_exp2":"300417.2266","URBCS_exp3":"271721.0188","URBCS_exp4":"264025.7182"},{"Metabolite":"(Z)-4-Hydroxyphenylacetaldehyde-oxime","R1_60exp1":"34805.17243","R1_60exp2":"66290.46076","R1_60exp3":"36177.75198","R2_60exp1":"51669.86669","R2_60exp2":"51891.36472","R2_60exp3":"40477.57815","S_60exp1":"50145.00431","S_60exp2":"36339.646","S_60exp3":"42367.74764","URBCS_exp1":"97159.56478","URBCS_exp2":"116205.0948","URBCS_exp3":"132177.2664","URBCS_exp4":"90757.57774"},{"Metabolite":"Cholesterolsulfate","R1_60exp1":"314791.5217","R1_60exp2":"504289.1549","R1_60exp3":"507415.5853","R2_60exp1":"346078.0041","R2_60exp2":"648226.0837","R2_60exp3":"574833.8407","S_60exp1":"393877.3972","S_60exp2":"280863.5652","S_60exp3":"541848.2401","URBCS_exp1":"1558908.264","URBCS_exp2":"1352572.128","URBCS_exp3":"2254951.358","URBCS_exp4":"1341051.114"},{"Metabolite":"[PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine","R1_60exp1":"114840.7726","R1_60exp2":"223115.1245","R1_60exp3":"159159.8707","R2_60exp1":"117262.7246","R2_60exp2":"202251.6006","R2_60exp3":"219113.9734","S_60exp1":"108491.0879","S_60exp2":"142215.6382","S_60exp3":"192705.4584","URBCS_exp1":"51482.85435","URBCS_exp2":"30682.0787","URBCS_exp3":"69521.65451","URBCS_exp4":"121167.0854"},{"Metabolite":"Psychosine","R1_60exp1":"47769.6419","R1_60exp2":"25696.78772","R1_60exp3":"59484.70031","R2_60exp1":"52342.56775","R2_60exp2":"13359.05469","R2_60exp3":"26127.73492","S_60exp1":"73254.31677","S_60exp2":"44785.12669","S_60exp3":"23625.72911","URBCS_exp1":"331290.099","URBCS_exp2":"311507.2398","URBCS_exp3":"193178.1828","URBCS_exp4":"271796.81"},{"Metabolite":"UDP-glucose","R1_60exp1":"3514151.377","R1_60exp2":"3011565.562","R1_60exp3":"3612060.237","R2_60exp1":"4407919.885","R2_60exp2":"6852158.824","R2_60exp3":"4139233.611","S_60exp1":"2964496.568","S_60exp2":"2820631.627","S_60exp3":"3789311.255","URBCS_exp1":"5594859.011","URBCS_exp2":"5353290.016","URBCS_exp3":"5494137.601","URBCS_exp4":"4195084.033"},{"Metabolite":"Taurine","R1_60exp1":"428741.4252","R1_60exp2":"353027.4652","R1_60exp3":"622955.8492","R2_60exp1":"494349.5271","R2_60exp2":"283940.8836","R2_60exp3":"501703.7733","S_60exp1":"750597.5526","S_60exp2":"467643.3809","S_60exp3":"263477.8935","URBCS_exp1":"3310267.695","URBCS_exp2":"3265764.217","URBCS_exp3":"3505393.641","URBCS_exp4":"5264471.684"},{"Metabolite":"PA(18:1(9Z)/0:0)","R1_60exp1":"51364.86293","R1_60exp2":"84515.93409","R1_60exp3":"74677.70429","R2_60exp1":"56664.25492","R2_60exp2":"51415.12793","R2_60exp3":"72478.84747","S_60exp1":"67749.55016","S_60exp2":"56616.24443","S_60exp3":"74410.13947","URBCS_exp1":"181371.751","URBCS_exp2":"160855.2521","URBCS_exp3":"196895.572","URBCS_exp4":"194476.5746"},{"Metabolite":"PG(40:5)","R1_60exp1":"374167.7842","R1_60exp2":"408015.1795","R1_60exp3":"389259.8656","R2_60exp1":"432396.2611","R2_60exp2":"525528.8493","R2_60exp3":"461751.6219","S_60exp1":"445121.9959","S_60exp2":"331734.6908","S_60exp3":"367889.0541","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"D-Gluconic acid","R1_60exp1":"3716792.84","R1_60exp2":"4046261.887","R1_60exp3":"4615845.361","R2_60exp1":"4088298.936","R2_60exp2":"3561372.817","R2_60exp3":"4240765.433","S_60exp1":"5604796.696","S_60exp2":"3600352.629","S_60exp3":"3325320.761","URBCS_exp1":"27298172.4","URBCS_exp2":"27299703.7","URBCS_exp3":"30148762.55","URBCS_exp4":"25292489.06"},{"Metabolite":"PI(34:2)","R1_60exp1":"431014.2832","R1_60exp2":"468000.2137","R1_60exp3":"406091.2388","R2_60exp1":"379086.2518","R2_60exp2":"636246.2889","R2_60exp3":"476029.6772","S_60exp1":"409458.1361","S_60exp2":"419414.313","S_60exp3":"421052.0793","URBCS_exp1":"705472.8462","URBCS_exp2":"855279.7066","URBCS_exp3":"995808.1978","URBCS_exp4":"786478.4121"},{"Metabolite":"D-Ribose 5-phosphate","R1_60exp1":"935535.1271","R1_60exp2":"434330.2642","R1_60exp3":"609781.4006","R2_60exp1":"2309174.833","R2_60exp2":"1030352.524","R2_60exp3":"645853.2386","S_60exp1":"754058.5028","S_60exp2":"742638.297","S_60exp3":"506853.1689","URBCS_exp1":"2541895.073","URBCS_exp2":"2091864.809","URBCS_exp3":"2053577.213","URBCS_exp4":"2643858.557"},{"Metabolite":"5-Acetyl-2,4-dimethyloxazole","R1_60exp1":"2420799.997","R1_60exp2":"3322475.596","R1_60exp3":"2878716.558","R2_60exp1":"2894441.198","R2_60exp2":"3521667.941","R2_60exp3":"3394932.393","S_60exp1":"3185408.321","S_60exp2":"2365350.894","S_60exp3":"2838713.045","URBCS_exp1":"8115932.434","URBCS_exp2":"8549548.258","URBCS_exp3":"8532512.858","URBCS_exp4":"5634167.509"},{"Metabolite":"CMP-2-aminoethylphosphonate","R1_60exp1":"284357.1822","R1_60exp2":"714912.5395","R1_60exp3":"354205.7235","R2_60exp1":"239085.7471","R2_60exp2":"444751.9184","R2_60exp3":"634109.9174","S_60exp1":"385225.7912","S_60exp2":"377257.5181","S_60exp3":"488025.9483","URBCS_exp1":"462569.901","URBCS_exp2":"481123.6444","URBCS_exp3":"1685074.062","URBCS_exp4":"529733.0299"},{"Metabolite":"Phosphoenolpyruvate","R1_60exp1":"286946.1133","R1_60exp2":"184955.3663","R1_60exp3":"283138.353","R2_60exp1":"377357.3853","R2_60exp2":"350432.9068","R2_60exp3":"331728.5749","S_60exp1":"300581.3729","S_60exp2":"234229.5053","S_60exp3":"229662.1075","URBCS_exp1":"849571.0201","URBCS_exp2":"788650.7419","URBCS_exp3":"826268.1966","URBCS_exp4":"849222.7544"},{"Metabolite":"2-Dehydro-3-deoxy-D-gluconate","R1_60exp1":"697411.7484","R1_60exp2":"796150.8054","R1_60exp3":"874474.404","R2_60exp1":"680241.9612","R2_60exp2":"805513.3815","R2_60exp3":"772742.6056","S_60exp1":"1012318.696","S_60exp2":"807190.3852","S_60exp3":"588774.5832","URBCS_exp1":"4306991.583","URBCS_exp2":"4447066.704","URBCS_exp3":"5033485.8","URBCS_exp4":"3284760.847"},{"Metabolite":"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine","R1_60exp1":"74970.40015","R1_60exp2":"95960.2099","R1_60exp3":"79933.68427","R2_60exp1":"89858.42016","R2_60exp2":"130467.1277","R2_60exp3":"90779.7182","S_60exp1":"95412.7518","S_60exp2":"71400.49117","S_60exp3":"80370.26853","URBCS_exp1":"155560.7207","URBCS_exp2":"144370.7445","URBCS_exp3":"178262.2501","URBCS_exp4":"137245.0515"},{"Metabolite":"Histidinyl-Asparagine","R1_60exp1":"44830.1997","R1_60exp2":"43124.92855","R1_60exp3":"34181.58857","R2_60exp1":"26367.15225","R2_60exp2":"25384.3704","R2_60exp3":"27717.50112","S_60exp1":"22172.00785","S_60exp2":"56205.99843","S_60exp3":"36232.76822","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"PI(36:2)","R1_60exp1":"1327471.275","R1_60exp2":"1339712.203","R1_60exp3":"1289904.682","R2_60exp1":"1143128.055","R2_60exp2":"1673854.007","R2_60exp3":"1355169.657","S_60exp1":"1306489.844","S_60exp2":"1355800.611","S_60exp3":"1234900.484","URBCS_exp1":"291651.8652","URBCS_exp2":"366261.9053","URBCS_exp3":"641504.5605","URBCS_exp4":"453701.4621"},{"Metabolite":"D-Glucuronate","R1_60exp1":"94383.21691","R1_60exp2":"116515.0022","R1_60exp3":"85468.79127","R2_60exp1":"121452.4478","R2_60exp2":"195580.0039","R2_60exp3":"101538.904","S_60exp1":"98931.11901","S_60exp2":"86590.45921","S_60exp3":"102578.2537","URBCS_exp1":"308627.3237","URBCS_exp2":"230366.5755","URBCS_exp3":"385064.8498","URBCS_exp4":"590667.6844"},{"Metabolite":"L-Aspartate","R1_60exp1":"17864859.09","R1_60exp2":"14037415.34","R1_60exp3":"19600979.57","R2_60exp1":"20596628.16","R2_60exp2":"20767046.52","R2_60exp3":"14939168.71","S_60exp1":"19573734.53","S_60exp2":"15170484.95","S_60exp3":"17143874.22","URBCS_exp1":"40820878.18","URBCS_exp2":"45308932.32","URBCS_exp3":"35088390.32","URBCS_exp4":"63965520.72"},{"Metabolite":"N-Acetyl-D-glucosaminate","R1_60exp1":"71849.94364","R1_60exp2":"174590.6652","R1_60exp3":"76325.37828","R2_60exp1":"72810.34097","R2_60exp2":"158313.2925","R2_60exp3":"139461.7001","S_60exp1":"123279.0098","S_60exp2":"56145.17874","S_60exp3":"129914.4325","URBCS_exp1":"453687.6081","URBCS_exp2":"418379.9296","URBCS_exp3":"1019575.685","URBCS_exp4":"819460.9908"},{"Metabolite":"4-Amino-4-deoxychorismate","R1_60exp1":"31585.51946","R1_60exp2":"39539.28039","R1_60exp3":"44776.11289","R2_60exp1":"39306.72215","R2_60exp2":"48063.15109","R2_60exp3":"45104.73648","S_60exp1":"37916.2651","S_60exp2":"28084.64559","S_60exp3":"46879.09457","URBCS_exp1":"129016.5853","URBCS_exp2":"124954.1429","URBCS_exp3":"92796.13725","URBCS_exp4":"105603.5231"},{"Metabolite":"Phenolsulfonphthalein","R1_60exp1":"10268364.76","R1_60exp2":"9108722.841","R1_60exp3":"10895367.39","R2_60exp1":"11938515.54","R2_60exp2":"11632668.91","R2_60exp3":"9896411.341","S_60exp1":"11818103.87","S_60exp2":"10200098.14","S_60exp3":"9050199.696","URBCS_exp1":"6717191.142","URBCS_exp2":"8204194.143","URBCS_exp3":"9108838.817","URBCS_exp4":"6464046.303"},{"Metabolite":"[PI(16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1''-myo-inositol)","R1_60exp1":"72574.63123","R1_60exp2":"58662.98258","R1_60exp3":"59891.51992","R2_60exp1":"40557.39256","R2_60exp2":"57067.09117","R2_60exp3":"55005.50606","S_60exp1":"56064.52981","S_60exp2":"67930.66141","S_60exp3":"65613.52244","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"Imidazole-4-acetaldehyde","R1_60exp1":"30923.23899","R1_60exp2":"21203.88874","R1_60exp3":"31326.41565","R2_60exp1":"28021.27903","R2_60exp2":"37047.94317","R2_60exp3":"18039.61501","S_60exp1":"38345.05366","S_60exp2":"28012.32342","S_60exp3":"22317.9741","URBCS_exp1":"135019.7544","URBCS_exp2":"187018.514","URBCS_exp3":"84368.62928","URBCS_exp4":"130539.8266"},{"Metabolite":"ADP-ribose","R1_60exp1":"34367.92788","R1_60exp2":"29064.55131","R1_60exp3":"32043.74616","R2_60exp1":"37814.4119","R2_60exp2":"48541.05604","R2_60exp3":"32673.32756","S_60exp1":"21485.98943","S_60exp2":"23198.67432","S_60exp3":"45915.01031","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"N-Succinyl-L-glutamate","R1_60exp1":"911365.898","R1_60exp2":"648664.8295","R1_60exp3":"812870.2477","R2_60exp1":"672471.5067","R2_60exp2":"555868.8894","R2_60exp3":"710038.9118","S_60exp1":"623058.0917","S_60exp2":"737849.8155","S_60exp3":"965059.675","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"Kinobscurinone","R1_60exp1":"87760.90748","R1_60exp2":"85634.00449","R1_60exp3":"91866.8738","R2_60exp1":"77200.13179","R2_60exp2":"75272.70597","R2_60exp3":"99256.9873","S_60exp1":"68003.96446","S_60exp2":"81476.94419","S_60exp3":"110565.2044","URBCS_exp1":"99939.16405","URBCS_exp2":"79220.27741","URBCS_exp3":"87295.12585","URBCS_exp4":"66364.03652"},{"Metabolite":"gamma-L-Glutamyl-D-alanine","R1_60exp1":"263528.839","R1_60exp2":"193403.4338","R1_60exp3":"143190.4299","R2_60exp1":"160423.8866","R2_60exp2":"136927.5041","R2_60exp3":"115827.0153","S_60exp1":"102484.9752","S_60exp2":"271686.5834","S_60exp3":"208078.7148","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"Ala-Gly-Tyr","R1_60exp1":"188068.4076","R1_60exp2":"144942.2988","R1_60exp3":"147539.5808","R2_60exp1":"196885.5818","R2_60exp2":"142379.354","R2_60exp3":"179667.9493","S_60exp1":"143409.7859","S_60exp2":"179448.2385","S_60exp3":"163762.3633","URBCS_exp1":"7175.690008","URBCS_exp2":"9096.267022","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"Val-Pro","R1_60exp1":"69260.72606","R1_60exp2":"47530.99053","R1_60exp3":"49139.07497","R2_60exp1":"75151.24117","R2_60exp2":"29766.52188","R2_60exp3":"37870.38394","S_60exp1":"28917.82684","S_60exp2":"71387.32911","S_60exp3":"61278.80789","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"PG(36:1)","R1_60exp1":"2449377.747","R1_60exp2":"2603945.38","R1_60exp3":"2474745.71","R2_60exp1":"2401102.209","R2_60exp2":"3181668.841","R2_60exp3":"3004300.236","S_60exp1":"2643533.794","S_60exp2":"2448971.169","S_60exp3":"2616916.011","URBCS_exp1":"539945.0541","URBCS_exp2":"612269.0627","URBCS_exp3":"699966.7584","URBCS_exp4":"814152.0157"},{"Metabolite":"L-beta-aspartyl-L-serine","R1_60exp1":"535464.0832","R1_60exp2":"622796.5245","R1_60exp3":"515785.9913","R2_60exp1":"260104.4582","R2_60exp2":"284891.259","R2_60exp3":"364115.9205","S_60exp1":"313114.449","S_60exp2":"716389.7383","S_60exp3":"595644.5034","URBCS_exp1":"49402.40049","URBCS_exp2":"44129.45513","URBCS_exp3":"78044.0893","URBCS_exp4":"56555.94327"},{"Metabolite":"2-Oxoglutaramate","R1_60exp1":"207198.4432","R1_60exp2":"103727.7357","R1_60exp3":"118380.954","R2_60exp1":"105021.2508","R2_60exp2":"106166.963","R2_60exp3":"96304.04906","S_60exp1":"171138.2622","S_60exp2":"179419.105","S_60exp3":"110598.4758","URBCS_exp1":"30797.53291","URBCS_exp2":"22934.01928","URBCS_exp3":"27388.18498","URBCS_exp4":"18578.55864"},{"Metabolite":"PG(40:6)","R1_60exp1":"301956.6224","R1_60exp2":"278385.9073","R1_60exp3":"257427.873","R2_60exp1":"270082.4457","R2_60exp2":"276447.8394","R2_60exp3":"332930.6816","S_60exp1":"288809.7798","S_60exp2":"280540.0579","S_60exp3":"291237.2427","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"PE(36:1)","R1_60exp1":"630703.1988","R1_60exp2":"588466.1147","R1_60exp3":"537058.0278","R2_60exp1":"553917.1403","R2_60exp2":"667511.6239","R2_60exp3":"596043.9146","S_60exp1":"608907.297","S_60exp2":"676000.4291","S_60exp3":"533154.576","URBCS_exp1":"285148.822","URBCS_exp2":"300022.158","URBCS_exp3":"331263.8933","URBCS_exp4":"273633.4474"},{"Metabolite":"Melibiitol","R1_60exp1":"36739.63854","R1_60exp2":"39984.12267","R1_60exp3":"31377.08086","R2_60exp1":"25178.10702","R2_60exp2":"28110.45239","R2_60exp3":"33778.10509","S_60exp1":"31295.9245","S_60exp2":"40908.80238","S_60exp3":"36894.4261","URBCS_exp1":"66670.34088","URBCS_exp2":"57762.35075","URBCS_exp3":"123150.8951","URBCS_exp4":"46786.26043"},{"Metabolite":"melibionate","R1_60exp1":"47061.57578","R1_60exp2":"38201.01999","R1_60exp3":"36476.69863","R2_60exp1":"36988.62677","R2_60exp2":"67385.37585","R2_60exp3":"48177.86373","S_60exp1":"52998.35796","S_60exp2":"30408.94804","S_60exp3":"45331.58172","URBCS_exp1":"146515.7722","URBCS_exp2":"155633.9381","URBCS_exp3":"191530.6333","URBCS_exp4":"189085.8451"},{"Metabolite":"2-Deoxy-2,3-dehydro-N-acetylneuraminic acid","R1_60exp1":"252404.1004","R1_60exp2":"323260.5996","R1_60exp3":"265411.7839","R2_60exp1":"288504.8826","R2_60exp2":"426739.0429","R2_60exp3":"334553.1887","S_60exp1":"369428.0793","S_60exp2":"223114.7344","S_60exp3":"292968.5073","URBCS_exp1":"1511424.136","URBCS_exp2":"1557329.285","URBCS_exp3":"1835997.042","URBCS_exp4":"1908788.454"},{"Metabolite":"7-Methyl-3-oxooctanoyl-CoA","R1_60exp1":"69373.30642","R1_60exp2":"42262.70956","R1_60exp3":"67394.75706","R2_60exp1":"70110.39035","R2_60exp2":"108406.9593","R2_60exp3":"72541.56185","S_60exp1":"67295.11871","S_60exp2":"73344.70927","S_60exp3":"51189.53096","URBCS_exp1":"200490.1279","URBCS_exp2":"245248.7105","URBCS_exp3":"159966.8377","URBCS_exp4":"277233.5222"},{"Metabolite":"Sanguinarine","R1_60exp1":"55795.64925","R1_60exp2":"54241.70365","R1_60exp3":"62076.81887","R2_60exp1":"44133.47288","R2_60exp2":"55563.14542","R2_60exp3":"57704.15441","S_60exp1":"63652.37667","S_60exp2":"48152.27672","S_60exp3":"66955.39963","URBCS_exp1":"246507.1571","URBCS_exp2":"236054.8475","URBCS_exp3":"150370.7857","URBCS_exp4":"148742.3618"},{"Metabolite":"2,3-Bisphospho-D-glycerate","R1_60exp1":"32580.66227","R1_60exp2":"37577.22747","R1_60exp3":"53646.64516","R2_60exp1":"40870.94665","R2_60exp2":"88631.46485","R2_60exp3":"47557.12689","S_60exp1":"52097.4247","S_60exp2":"33583.02963","S_60exp3":"45812.0229","URBCS_exp1":"302588.2942","URBCS_exp2":"146041.1093","URBCS_exp3":"160740.0252","URBCS_exp4":"224628.026"},{"Metabolite":"LysoPE(20:4)","R1_60exp1":"137702.8807","R1_60exp2":"120654.9285","R1_60exp3":"174473.1193","R2_60exp1":"122145.1137","R2_60exp2":"200364.7075","R2_60exp3":"159649.0397","S_60exp1":"140904.2094","S_60exp2":"120345.4771","S_60exp3":"187794.9433","URBCS_exp1":"441111.8471","URBCS_exp2":"394085.6946","URBCS_exp3":"430131.6341","URBCS_exp4":"680027.323"},{"Metabolite":"Glycochenodeoxycholate","R1_60exp1":"54303.29421","R1_60exp2":"76136.56709","R1_60exp3":"58673.57711","R2_60exp1":"62420.08903","R2_60exp2":"","R2_60exp3":"88966.83709","S_60exp1":"77100.74506","S_60exp2":"85170.43457","S_60exp3":"43302.42621","URBCS_exp1":"74359.82964","URBCS_exp2":"54980.21079","URBCS_exp3":"74159.62832","URBCS_exp4":"104773.728"},{"Metabolite":"Ser-Ser-Ser","R1_60exp1":"49110.42725","R1_60exp2":"41391.79517","R1_60exp3":"51073.21131","R2_60exp1":"68310.97507","R2_60exp2":"55809.27835","R2_60exp3":"46796.48801","S_60exp1":"54700.58616","S_60exp2":"56840.90457","S_60exp3":"42566.15763","URBCS_exp1":"50789.35657","URBCS_exp2":"88018.7649","URBCS_exp3":"43696.29385","URBCS_exp4":"50876.7628"},{"Metabolite":"[FA (22:5)] 7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid","R1_60exp1":"190269.9503","R1_60exp2":"202814.9943","R1_60exp3":"159950.1019","R2_60exp1":"245583.0623","R2_60exp2":"113846.3909","R2_60exp3":"216942.5344","S_60exp1":"192014.5079","S_60exp2":"225577.7367","S_60exp3":"170995.924","URBCS_exp1":"305363.0358","URBCS_exp2":"313093.3875","URBCS_exp3":"248297.9746","URBCS_exp4":"253297.1644"},{"Metabolite":"2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan","R1_60exp1":"355279.3303","R1_60exp2":"328660.1889","R1_60exp3":"368620.3546","R2_60exp1":"421305.3062","R2_60exp2":"422906.4103","R2_60exp3":"326372.7726","S_60exp1":"429349.9438","S_60exp2":"352246.4507","S_60exp3":"362133.2329","URBCS_exp1":"259166.9215","URBCS_exp2":"254870.8734","URBCS_exp3":"374685.5634","URBCS_exp4":"231002.4217"},{"Metabolite":"4-Hydroxyphenylacetylglycine","R1_60exp1":"101585","R1_60exp2":"82099","R1_60exp3":"93742","R2_60exp1":"104704","R2_60exp2":"172589","R2_60exp3":"110711","S_60exp1":"102621","S_60exp2":"92798","S_60exp3":"104941","URBCS_exp1":"345464","URBCS_exp2":"329771","URBCS_exp3":"246023","URBCS_exp4":"303326"},{"Metabolite":"PI(36:3)","R1_60exp1":"512144","R1_60exp2":"434165","R1_60exp3":"376469","R2_60exp1":"478897","R2_60exp2":"493260","R2_60exp3":"521111","S_60exp1":"402514","S_60exp2":"521514","S_60exp3":"483360","URBCS_exp1":"272573","URBCS_exp2":"424757","URBCS_exp3":"553540","URBCS_exp4":"319977"},{"Metabolite":"Fumarate","R1_60exp1":"244180","R1_60exp2":"207210","R1_60exp3":"233652","R2_60exp1":"268553","R2_60exp2":"290462","R2_60exp3":"223371","S_60exp1":"207245","S_60exp2":"316826","S_60exp3":"218169","URBCS_exp1":"588055","URBCS_exp2":"681562","URBCS_exp3":"557151","URBCS_exp4":"936257"},{"Metabolite":"D-Fructose","R1_60exp1":"1259698","R1_60exp2":"1305080","R1_60exp3":"1303143","R2_60exp1":"1323732","R2_60exp2":"1910740","R2_60exp3":"1321271","S_60exp1":"1797953","S_60exp2":"1324367","S_60exp3":"1338011","URBCS_exp1":"2381928","URBCS_exp2":"2081520","URBCS_exp3":"2230236","URBCS_exp4":"1892198"},{"Metabolite":"Citrate","R1_60exp1":"202844","R1_60exp2":"430614","R1_60exp3":"355786","R2_60exp1":"213661","R2_60exp2":"342679","R2_60exp3":"635606","S_60exp1":"394379","S_60exp2":"429014","S_60exp3":"271422","URBCS_exp1":"837972","URBCS_exp2":"575962","URBCS_exp3":"4891886","URBCS_exp4":"3689912"},{"Metabolite":"PIP(36:1)","R1_60exp1":"112708","R1_60exp2":"202284","R1_60exp3":"154318","R2_60exp1":"168886","R2_60exp2":"188506","R2_60exp3":"168031","S_60exp1":"214295","S_60exp2":"169327","S_60exp3":"142510","URBCS_exp1":"16871","URBCS_exp2":"42395","URBCS_exp3":"116059","URBCS_exp4":"49184"},{"Metabolite":"6-Phospho-D-gluconate","R1_60exp1":"123829","R1_60exp2":"91249","R1_60exp3":"102399","R2_60exp1":"166324","R2_60exp2":"234387","R2_60exp3":"136293","S_60exp1":"108060","S_60exp2":"94554","S_60exp3":"143445","URBCS_exp1":"108651","URBCS_exp2":"78093","URBCS_exp3":"164408","URBCS_exp4":"210990"},{"Metabolite":"Asp-Gln","R1_60exp1":"38181","R1_60exp2":"30320","R1_60exp3":"26121","R2_60exp1":"23451","R2_60exp2":"22319","R2_60exp3":"20426","S_60exp1":"33601","S_60exp2":"44676","S_60exp3":"28026","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"D-Sedoheptulose 7-phosphate","R1_60exp1":"1877967","R1_60exp2":"1694741","R1_60exp3":"1592389","R2_60exp1":"2180916","R2_60exp2":"3396312","R2_60exp3":"1784670","S_60exp1":"2122788","S_60exp2":"1511755","S_60exp3":"2154437","URBCS_exp1":"8095315","URBCS_exp2":"6853829","URBCS_exp3":"7380860","URBCS_exp4":"8653954"},{"Metabolite":"3-Oxopropanoate","R1_60exp1":"38146","R1_60exp2":"40702","R1_60exp3":"45057","R2_60exp1":"52001","R2_60exp2":"58266","R2_60exp3":"58325","S_60exp1":"60548","S_60exp2":"40321","S_60exp3":"42393","URBCS_exp1":"60752","URBCS_exp2":"57026","URBCS_exp3":"161248","URBCS_exp4":"158316"},{"Metabolite":"N-Acetylmethionine","R1_60exp1":"76922","R1_60exp2":"54870","R1_60exp3":"71594","R2_60exp1":"76288","R2_60exp2":"53309","R2_60exp3":"54108","S_60exp1":"84329","S_60exp2":"83071","S_60exp3":"66137","URBCS_exp1":"16804","URBCS_exp2":"33148","URBCS_exp3":"16085","URBCS_exp4":"17987"},{"Metabolite":"FA(16:0)","R1_60exp1":"13621300","R1_60exp2":"13975027","R1_60exp3":"16129416","R2_60exp1":"28501861","R2_60exp2":"41768308","R2_60exp3":"19036409","S_60exp1":"15634367","S_60exp2":"11972149","S_60exp3":"20491712","URBCS_exp1":"53838062","URBCS_exp2":"31158824","URBCS_exp3":"37813702","URBCS_exp4":"100517247"},{"Metabolite":"Sulfate","R1_60exp1":"3269568","R1_60exp2":"2588839","R1_60exp3":"3367499","R2_60exp1":"3660613","R2_60exp2":"4240774","R2_60exp3":"3311117","S_60exp1":"4104240","S_60exp2":"3251891","S_60exp3":"3314188","URBCS_exp1":"9830475","URBCS_exp2":"8025843","URBCS_exp3":"9267296","URBCS_exp4":"10196053"},{"Metabolite":"Maleamate","R1_60exp1":"37387","R1_60exp2":"83954","R1_60exp3":"37690","R2_60exp1":"71598","R2_60exp2":"74921","R2_60exp3":"66327","S_60exp1":"58745","S_60exp2":"56595","S_60exp3":"58484","URBCS_exp1":"14673","URBCS_exp2":"15865","URBCS_exp3":"14020","URBCS_exp4":"17259"},{"Metabolite":"Sinalbin","R1_60exp1":"86641","R1_60exp2":"63236","R1_60exp3":"70317","R2_60exp1":"97266","R2_60exp2":"82890","R2_60exp3":"83185","S_60exp1":"78603","S_60exp2":"87005","S_60exp3":"83572","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"PS(18:0)","R1_60exp1":"156387","R1_60exp2":"184511","R1_60exp3":"163783","R2_60exp1":"158865","R2_60exp2":"195880","R2_60exp3":"157767","S_60exp1":"177555","S_60exp2":"190965","S_60exp3":"194214","URBCS_exp1":"318539","URBCS_exp2":"267633","URBCS_exp3":"371753","URBCS_exp4":"476420"},{"Metabolite":"[FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid","R1_60exp1":"677117","R1_60exp2":"429626","R1_60exp3":"625683","R2_60exp1":"596782","R2_60exp2":"608238","R2_60exp3":"427234","S_60exp1":"802856","S_60exp2":"723863","S_60exp3":"526948","URBCS_exp1":"2528567","URBCS_exp2":"2465476","URBCS_exp3":"1899646","URBCS_exp4":"1809027"},{"Metabolite":"Asp-Ser-Tyr-Tyr","R1_60exp1":"33069","R1_60exp2":"57198","R1_60exp3":"54016","R2_60exp1":"83183","R2_60exp2":"80317","R2_60exp3":"76097","S_60exp1":"61766","S_60exp2":"43414","S_60exp3":"57934","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"PG(38:6)","R1_60exp1":"270026","R1_60exp2":"226594","R1_60exp3":"210736","R2_60exp1":"207823","R2_60exp2":"202015","R2_60exp3":"243670","S_60exp1":"257389","S_60exp2":"287962","S_60exp3":"258485","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"N-Amidino-L-glutamate","R1_60exp1":"40084","R1_60exp2":"61199","R1_60exp3":"40032","R2_60exp1":"50165","R2_60exp2":"52021","R2_60exp3":"54723","S_60exp1":"49670","S_60exp2":"58359","S_60exp3":"49598","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"HEPES","R1_60exp1":"171837941","R1_60exp2":"157219052","R1_60exp3":"214702828","R2_60exp1":"266196630","R2_60exp2":"235776242","R2_60exp3":"222511669","S_60exp1":"224051552","S_60exp2":"193196774","S_60exp3":"212275009","URBCS_exp1":"109066309","URBCS_exp2":"81613250","URBCS_exp3":"80737364","URBCS_exp4":"96764168"},{"Metabolite":"(S)-Lactate","R1_60exp1":"5605689","R1_60exp2":"5693261","R1_60exp3":"5394275","R2_60exp1":"4245381","R2_60exp2":"2143794","R2_60exp3":"6215207","S_60exp1":"6709236","S_60exp2":"6655996","S_60exp3":"5886309","URBCS_exp1":"9139464","URBCS_exp2":"8861158","URBCS_exp3":"12764918","URBCS_exp4":"10088000"},{"Metabolite":"[FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid","R1_60exp1":"274125","R1_60exp2":"435366","R1_60exp3":"406771","R2_60exp1":"356593","R2_60exp2":"192672","R2_60exp3":"535441","S_60exp1":"386228","S_60exp2":"420845","S_60exp3":"442739","URBCS_exp1":"298667","URBCS_exp2":"324285","URBCS_exp3":"344396","URBCS_exp4":"727036"},{"Metabolite":"(S)-Malate","R1_60exp1":"3176799","R1_60exp2":"2894533","R1_60exp3":"2731583","R2_60exp1":"3810218","R2_60exp2":"4530460","R2_60exp3":"2708455","S_60exp1":"3120761","S_60exp2":"4068293","S_60exp3":"2920724","URBCS_exp1":"3101653","URBCS_exp2":"2812634","URBCS_exp3":"4106493","URBCS_exp4":"3391684"},{"Metabolite":"2-C-Methyl-D-erythritol 4-phosphate","R1_60exp1":"118119","R1_60exp2":"101616","R1_60exp3":"233064","R2_60exp1":"264274","R2_60exp2":"252215","R2_60exp3":"173662","S_60exp1":"216603","S_60exp2":"166393","S_60exp3":"160905","URBCS_exp1":"94713","URBCS_exp2":"36697","URBCS_exp3":"278761","URBCS_exp4":"889411"},{"Metabolite":"FA (19:1)","R1_60exp1":"66605","R1_60exp2":"75303","R1_60exp3":"83375","R2_60exp1":"39927","R2_60exp2":"97529","R2_60exp3":"92132","S_60exp1":"75995","S_60exp2":"96959","S_60exp3":"85875","URBCS_exp1":"139098","URBCS_exp2":"82524","URBCS_exp3":"214192","URBCS_exp4":"102588"},{"Metabolite":"UDP-glucuronate","R1_60exp1":"28203","R1_60exp2":"25422","R1_60exp3":"37974","R2_60exp1":"49280","R2_60exp2":"54439","R2_60exp3":"50504","S_60exp1":"31811","S_60exp2":"27712","S_60exp3":"45679","URBCS_exp1":"270716","URBCS_exp2":"153810","URBCS_exp3":"247998","URBCS_exp4":"243479"},{"Metabolite":"D-Xylonate","R1_60exp1":"139683","R1_60exp2":"198904","R1_60exp3":"135894","R2_60exp1":"134681","R2_60exp2":"179129","R2_60exp3":"235459","S_60exp1":"215223","S_60exp2":"138530","S_60exp3":"202882","URBCS_exp1":"1293080","URBCS_exp2":"1652662","URBCS_exp3":"1955927","URBCS_exp4":"2546711"},{"Metabolite":"LysoPE(22:5)","R1_60exp1":"39573","R1_60exp2":"38515","R1_60exp3":"57758","R2_60exp1":"50654","R2_60exp2":"68124","R2_60exp3":"49746","S_60exp1":"46668","S_60exp2":"44753","S_60exp3":"66931","URBCS_exp1":"85667","URBCS_exp2":"52676","URBCS_exp3":"74528","URBCS_exp4":"133858"},{"Metabolite":"Icosatrienoic acid","R1_60exp1":"104614","R1_60exp2":"135334","R1_60exp3":"129839","R2_60exp1":"147877","R2_60exp2":"102220","R2_60exp3":"150113","S_60exp1":"130104","S_60exp2":"158733","S_60exp3":"144474","URBCS_exp1":"185368","URBCS_exp2":"183328","URBCS_exp3":"141848","URBCS_exp4":"93356"},{"Metabolite":"D-Glycerate","R1_60exp1":"33775","R1_60exp2":"31255","R1_60exp3":"45925","R2_60exp1":"29493","R2_60exp2":"38762","R2_60exp3":"34867","S_60exp1":"58556","S_60exp2":"41166","S_60exp3":"39137","URBCS_exp1":"166612","URBCS_exp2":"136778","URBCS_exp3":"154001","URBCS_exp4":"121662"},{"Metabolite":"PG(36:5)","R1_60exp1":"318070","R1_60exp2":"271199","R1_60exp3":"227363","R2_60exp1":"285149","R2_60exp2":"259734","R2_60exp3":"261098","S_60exp1":"274628","S_60exp2":"344131","S_60exp3":"345075","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"[FA (18:1)] 9Z-octadecenoic acid","R1_60exp1":"5052698","R1_60exp2":"5529227","R1_60exp3":"5501092","R2_60exp1":"6023035","R2_60exp2":"5149411","R2_60exp3":"6492550","S_60exp1":"5746977","S_60exp2":"7001762","S_60exp3":"6511729","URBCS_exp1":"7779505","URBCS_exp2":"5368164","URBCS_exp3":"8715899","URBCS_exp4":"9286576"},{"Metabolite":"Cyclic 2,3-bisphospho-D-glycerate","R1_60exp1":"27552","R1_60exp2":"15150","R1_60exp3":"28073","R2_60exp1":"36421","R2_60exp2":"41044","R2_60exp3":"30681","S_60exp1":"27421","S_60exp2":"27216","S_60exp3":"32034","URBCS_exp1":"149972","URBCS_exp2":"103185","URBCS_exp3":"153273","URBCS_exp4":"140551"},{"Metabolite":"LysoPE(20:5)","R1_60exp1":"37159","R1_60exp2":"35454","R1_60exp3":"50125","R2_60exp1":"35783","R2_60exp2":"71363","R2_60exp3":"45656","S_60exp1":"44590","S_60exp2":"41851","S_60exp3":"61027","URBCS_exp1":"20380","URBCS_exp2":"30929","URBCS_exp3":"","URBCS_exp4":"37202"},{"Metabolite":"Orotate(Fragment)","R1_60exp1":"199167","R1_60exp2":"315186","R1_60exp3":"114203","R2_60exp1":"260705","R2_60exp2":"175722","R2_60exp3":"254673","S_60exp1":"163467","S_60exp2":"256437","S_60exp3":"296537","URBCS_exp1":"29147","URBCS_exp2":"38843","URBCS_exp3":"54197","URBCS_exp4":"51875"},{"Metabolite":"N-Acetyl-D-mannosaminolactone","R1_60exp1":"32452","R1_60exp2":"32984","R1_60exp3":"35218","R2_60exp1":"32988","R2_60exp2":"30444","R2_60exp3":"34923","S_60exp1":"29976","S_60exp2":"51942","S_60exp3":"38604","URBCS_exp1":"58434","URBCS_exp2":"25796","URBCS_exp3":"14546","URBCS_exp4":"26995"},{"Metabolite":"D-4''-Phosphopantothenate","R1_60exp1":"235530","R1_60exp2":"160084","R1_60exp3":"208256","R2_60exp1":"265684","R2_60exp2":"194329","R2_60exp3":"183344","S_60exp1":"167878","S_60exp2":"300238","S_60exp3":"255836","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"Glycyl-Serine","R1_60exp1":"80383","R1_60exp2":"72474","R1_60exp3":"73318","R2_60exp1":"87261","R2_60exp2":"72855","R2_60exp3":"72938","S_60exp1":"66313","S_60exp2":"116212","S_60exp3":"92543","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"LysoPE(18:0)","R1_60exp1":"135640","R1_60exp2":"137345","R1_60exp3":"157784","R2_60exp1":"136105","R2_60exp2":"207433","R2_60exp3":"146106","S_60exp1":"157865","S_60exp2":"199313","S_60exp3":"176466","URBCS_exp1":"165023","URBCS_exp2":"160746","URBCS_exp3":"265430","URBCS_exp4":"257155"},{"Metabolite":"Succinyladenosine","R1_60exp1":"139545","R1_60exp2":"176013","R1_60exp3":"251148","R2_60exp1":"273449","R2_60exp2":"168745","R2_60exp3":"203481","S_60exp1":"188843","S_60exp2":"234058","S_60exp3":"271897","URBCS_exp1":"64188","URBCS_exp2":"","URBCS_exp3":"109570","URBCS_exp4":"91276"},{"Metabolite":"Ile-His-Val","R1_60exp1":"63325","R1_60exp2":"47859","R1_60exp3":"71501","R2_60exp1":"73781","R2_60exp2":"67322","R2_60exp3":"91062","S_60exp1":"45482","S_60exp2":"95477","S_60exp3":"82071","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"Gln-Met-Met-Thr","R1_60exp1":"46459","R1_60exp2":"67848","R1_60exp3":"90082","R2_60exp1":"81249","R2_60exp2":"101383","R2_60exp3":"66168","S_60exp1":"87829","S_60exp2":"69438","S_60exp3":"99244","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"Benzyl sulfate","R1_60exp1":"36776","R1_60exp2":"88714","R1_60exp3":"98400","R2_60exp1":"53132","R2_60exp2":"","R2_60exp3":"129992","S_60exp1":"90673","S_60exp2":"90211","S_60exp3":"97501","URBCS_exp1":"150667","URBCS_exp2":"123815","URBCS_exp3":"168617","URBCS_exp4":"140457"},{"Metabolite":"FA (20:4)","R1_60exp1":"263451","R1_60exp2":"240221","R1_60exp3":"238385","R2_60exp1":"288489","R2_60exp2":"200643","R2_60exp3":"354069","S_60exp1":"307390","S_60exp2":"342507","S_60exp3":"297761","URBCS_exp1":"243560","URBCS_exp2":"303641","URBCS_exp3":"284130","URBCS_exp4":"381251"},{"Metabolite":"PG(36:2)","R1_60exp1":"3520457.515","R1_60exp2":"3504667.209","R1_60exp3":"2954875.443","R2_60exp1":"3251854.002","R2_60exp2":"3654220.252","R2_60exp3":"3697358.214","S_60exp1":"3593190.457","S_60exp2":"4538179.258","S_60exp3":"4377942.129","URBCS_exp1":"239914.1271","URBCS_exp2":"312503.1743","URBCS_exp3":"265503.2091","URBCS_exp4":"331431.6039"},{"Metabolite":"(S)-Dihydroorotate","R1_60exp1":"355393.9981","R1_60exp2":"623103.398","R1_60exp3":"263299.5213","R2_60exp1":"781467.8009","R2_60exp2":"325186.38","R2_60exp3":"405521.7255","S_60exp1":"563472.5351","S_60exp2":"581890.7471","S_60exp3":"429634.1795","URBCS_exp1":"34984.65717","URBCS_exp2":"40192.26458","URBCS_exp3":"33838.73569","URBCS_exp4":"28238.9493"},{"Metabolite":"2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate","R1_60exp1":"42086.06026","R1_60exp2":"22553.30352","R1_60exp3":"37643.73217","R2_60exp1":"46289.31268","R2_60exp2":"33180.01976","R2_60exp3":"21458.89998","S_60exp1":"54143.47721","S_60exp2":"50233.68023","S_60exp3":"34134.57795","URBCS_exp1":"326285.1181","URBCS_exp2":"299591.8929","URBCS_exp3":"133477.2588","URBCS_exp4":"230765.8911"},{"Metabolite":"octulose 8-phosphate","R1_60exp1":"351973.1526","R1_60exp2":"232969.975","R1_60exp3":"453914.8918","R2_60exp1":"511179.7082","R2_60exp2":"394847.6956","R2_60exp3":"274025.0508","S_60exp1":"490278.8861","S_60exp2":"399411.3425","S_60exp3":"474934.4298","URBCS_exp1":"3265528.076","URBCS_exp2":"2815712.879","URBCS_exp3":"1968571.329","URBCS_exp4":"3165795.585"},{"Metabolite":"Phaeantharine","R1_60exp1":"39338.84703","R1_60exp2":"22457.51279","R1_60exp3":"13663.22236","R2_60exp1":"23425.30346","R2_60exp2":"26873.88358","R2_60exp3":"12722.33515","S_60exp1":"8737.166604","S_60exp2":"50009.68192","S_60exp3":"32594.57242","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"PG(33:1)","R1_60exp1":"114760.1499","R1_60exp2":"101996.591","R1_60exp3":"110518.2307","R2_60exp1":"111999.3921","R2_60exp2":"152921.3138","R2_60exp3":"114767.4748","S_60exp1":"145815.5318","S_60exp2":"153942.6716","S_60exp3":"129998.5538","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"Asn-Met-Thr-Asp","R1_60exp1":"62346.36088","R1_60exp2":"47544.19447","R1_60exp3":"101835.9764","R2_60exp1":"119912.6835","R2_60exp2":"41553.44625","R2_60exp3":"64122.05791","S_60exp1":"92035.59013","S_60exp2":"100147.4256","S_60exp3":"87748.71055","URBCS_exp1":"286363.2984","URBCS_exp2":"151123.9596","URBCS_exp3":"271743.9871","URBCS_exp4":"231355.4967"},{"Metabolite":"L-Cysteate","R1_60exp1":"25853.64933","R1_60exp2":"29362.17864","R1_60exp3":"27710.26316","R2_60exp1":"27919.36933","R2_60exp2":"37685.25448","R2_60exp3":"28831.49743","S_60exp1":"40407.39357","S_60exp2":"29607.05784","S_60exp3":"38272.16438","URBCS_exp1":"66264.48198","URBCS_exp2":"61731.26516","URBCS_exp3":"62640.69449","URBCS_exp4":"36527.18897"},{"Metabolite":"D-Erythrose","R1_60exp1":"43458.23435","R1_60exp2":"47613.35798","R1_60exp3":"50171.83579","R2_60exp1":"46708.32869","R2_60exp2":"39823.5869","R2_60exp3":"40166.34793","S_60exp1":"102953.3714","S_60exp2":"44824.60613","S_60exp3":"49984.88986","URBCS_exp1":"272192.0636","URBCS_exp2":"251281.4895","URBCS_exp3":"321460.9412","URBCS_exp4":"276545.5768"},{"Metabolite":"PG(36:4)","R1_60exp1":"1097957.41","R1_60exp2":"899561.3247","R1_60exp3":"828125.0972","R2_60exp1":"892400.1377","R2_60exp2":"880609.5294","R2_60exp3":"1001605.312","S_60exp1":"962337.9647","S_60exp2":"1402234.505","S_60exp3":"1262320.934","URBCS_exp1":"31510.98497","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"[PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1''-sn-glycerol)","R1_60exp1":"944906.5816","R1_60exp2":"990784.2482","R1_60exp3":"966552.4757","R2_60exp1":"1158992.164","R2_60exp2":"686130.4815","R2_60exp3":"797198.1666","S_60exp1":"1158899.653","S_60exp2":"1400702.653","S_60exp3":"1245469.352","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"Sulfoacetaldehyde","R1_60exp1":"46885.82908","R1_60exp2":"68309.56265","R1_60exp3":"62551.1003","R2_60exp1":"55187.96438","R2_60exp2":"49958.30266","R2_60exp3":"75834.14758","S_60exp1":"78687.46591","S_60exp2":"77824.7296","S_60exp3":"77926.6801","URBCS_exp1":"21012.09138","URBCS_exp2":"20155.60473","URBCS_exp3":"29051.12257","URBCS_exp4":"12031.83401"},{"Metabolite":"Sambutoxin","R1_60exp1":"187714.041","R1_60exp2":"236787.7816","R1_60exp3":"295467.9433","R2_60exp1":"198202.4485","R2_60exp2":"378708.8801","R2_60exp3":"277406.7909","S_60exp1":"309774.5074","S_60exp2":"312874.7201","S_60exp3":"353073.8358","URBCS_exp1":"377839.249","URBCS_exp2":"396641.2899","URBCS_exp3":"389827.2524","URBCS_exp4":"580569.913"},{"Metabolite":"AMCC","R1_60exp1":"22583.93357","R1_60exp2":"37526.142","R1_60exp3":"28100.37172","R2_60exp1":"26712.45583","R2_60exp2":"25878.13517","R2_60exp3":"31700.30684","S_60exp1":"44306.685","S_60exp2":"37483.68587","S_60exp3":"40437.08148","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"PG(34:2)","R1_60exp1":"1160421.876","R1_60exp2":"1083744.848","R1_60exp3":"943349.8162","R2_60exp1":"1022310.95","R2_60exp2":"1125034.056","R2_60exp3":"1133693.723","S_60exp1":"1140048.624","S_60exp2":"1704788.973","S_60exp3":"1522180.403","URBCS_exp1":"32993.04232","URBCS_exp2":"67664.52322","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"PG(36:3)","R1_60exp1":"1835267.452","R1_60exp2":"1692900.28","R1_60exp3":"1454036.582","R2_60exp1":"1607823.076","R2_60exp2":"1833709.323","R2_60exp3":"1887612.188","S_60exp1":"1874616.873","S_60exp2":"2506878.121","S_60exp3":"2459929.813","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"1-Sinapoyl-D-glucose","R1_60exp1":"75347.13063","R1_60exp2":"27850.06387","R1_60exp3":"39437.41207","R2_60exp1":"67825.9099","R2_60exp2":"50161.5877","R2_60exp3":"27130.07405","S_60exp1":"55812.20252","S_60exp2":"64230.72168","S_60exp3":"79946.3738","URBCS_exp1":"56177.61079","URBCS_exp2":"43546.64532","URBCS_exp3":"","URBCS_exp4":"76647.9511"},{"Metabolite":"PG(34:1)","R1_60exp1":"3087561.855","R1_60exp2":"2871713.289","R1_60exp3":"2445048.89","R2_60exp1":"2717513.473","R2_60exp2":"3039870.315","R2_60exp3":"2987367.603","S_60exp1":"2994629.348","S_60exp2":"4494958.504","S_60exp3":"4083626.692","URBCS_exp1":"448901.1074","URBCS_exp2":"520083.1176","URBCS_exp3":"532623.1883","URBCS_exp4":"639538.4845"},{"Metabolite":"4-oxo-4-(3-pyridyl)-butanoate","R1_60exp1":"114688.3188","R1_60exp2":"97640.43005","R1_60exp3":"107127.4815","R2_60exp1":"121288.2932","R2_60exp2":"124051.5327","R2_60exp3":"166266.3095","S_60exp1":"179684.7479","S_60exp2":"199761.0884","S_60exp3":"109599.7808","URBCS_exp1":"872860.8003","URBCS_exp2":"747048.2625","URBCS_exp3":"972882.8956","URBCS_exp4":"548079.0592"},{"Metabolite":"1-Deoxy-D-altro-heptulose 7-phosphate","R1_60exp1":"51394.59404","R1_60exp2":"33227.1933","R1_60exp3":"36647.86922","R2_60exp1":"45069.77836","R2_60exp2":"56258.04369","R2_60exp3":"39205.1314","S_60exp1":"31688.47877","S_60exp2":"78252.3382","S_60exp3":"62538.88606","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"PG(34:3)","R1_60exp1":"356698.7942","R1_60exp2":"307071.3655","R1_60exp3":"273315.5484","R2_60exp1":"293537.8811","R2_60exp2":"282301.0383","R2_60exp3":"360618.7288","S_60exp1":"406200.1942","S_60exp2":"528640.7242","S_60exp3":"443372.2263","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"L-Cysteine","R1_60exp1":"27721.95104","R1_60exp2":"32975.34111","R1_60exp3":"51717.54928","R2_60exp1":"55789.98635","R2_60exp2":"66375.45256","R2_60exp3":"50372.42348","S_60exp1":"65048.1257","S_60exp2":"56306.29759","S_60exp3":"49838.07126","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"LysoPE(18:2)","R1_60exp1":"55487.8766","R1_60exp2":"68965.49014","R1_60exp3":"111310.3312","R2_60exp1":"63674.06171","R2_60exp2":"100974.6159","R2_60exp3":"78521.27243","S_60exp1":"104925.9118","S_60exp2":"110418.1086","S_60exp3":"139833.1386","URBCS_exp1":"92989.61294","URBCS_exp2":"99620.97147","URBCS_exp3":"118875.7617","URBCS_exp4":"264548.8545"},{"Metabolite":"[PG (18:1)] 1-(9E-octadecenoyl)-sn-glycero-3-phospho-(1''-sn-glycerol)","R1_60exp1":"240885.5721","R1_60exp2":"173031.8687","R1_60exp3":"187888.9083","R2_60exp1":"273984.4446","R2_60exp2":"186851.5498","R2_60exp3":"191697.9198","S_60exp1":"254395.8037","S_60exp2":"377513.8172","S_60exp3":"316460.6505","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"LysoPE(18:3)","R1_60exp1":"31870.92827","R1_60exp2":"39174.05901","R1_60exp3":"45569.48607","R2_60exp1":"30414.24221","R2_60exp2":"60680.16569","R2_60exp3":"41843.60399","S_60exp1":"40006.81582","S_60exp2":"66439.69396","S_60exp3":"75216.28785","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"1-thio-beta-D-glucose","R1_60exp1":"22578.02133","R1_60exp2":"24129.13743","R1_60exp3":"17674.45397","R2_60exp1":"17703.2775","R2_60exp2":"28494.84525","R2_60exp3":"23634.42874","S_60exp1":"18935.30518","S_60exp2":"36263.58422","S_60exp3":"43624.95168","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"Icosadienoic acid","R1_60exp1":"42234.58073","R1_60exp2":"36467.36751","R1_60exp3":"43060.95624","R2_60exp1":"86652.27164","R2_60exp2":"51450.46754","R2_60exp3":"62295.2452","S_60exp1":"73857.99413","S_60exp2":"64546.82748","S_60exp3":"69296.00638","URBCS_exp1":"139383.0682","URBCS_exp2":"","URBCS_exp3":"52786.01401","URBCS_exp4":""},{"Metabolite":"2-16:0-lysoPG","R1_60exp1":"221953.4383","R1_60exp2":"233518.682","R1_60exp3":"182791.8692","R2_60exp1":"286236.1277","R2_60exp2":"232688.1689","R2_60exp3":"177232.9673","S_60exp1":"231452.6593","S_60exp2":"483040.1265","S_60exp3":"341783.1828","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"Arg-Cys-Cys-Tyr","R1_60exp1":"31341.41864","R1_60exp2":"54237.35108","R1_60exp3":"69857.59328","R2_60exp1":"115099.9442","R2_60exp2":"70718.71005","R2_60exp3":"95457.9492","S_60exp1":"106944.2897","S_60exp2":"76576.26434","S_60exp3":"98698.02659","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""}],

"Metabolites":[{"Metabolite":"Raffinose","retention index":"16.92705547","quantified m/z":"","PubChem CID":"","KEGG ID":"C01835","mass":"504.1695672"},{"Metabolite":"LacCer(d32:1)","retention index":"7.865127617","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"973.7436776"},{"Metabolite":"Sucrose monopalmitate","retention index":"15.41810034","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"598.3563732"},{"Metabolite":"2-Oxoglutarate","retention index":"15.33578012","quantified m/z":"","PubChem CID":"","KEGG ID":"C00026","mass":"146.0216461"},{"Metabolite":"Acetyl phosphate","retention index":"15.37761377","quantified m/z":"","PubChem CID":"","KEGG ID":"C00227","mass":"139.9874794"},{"Metabolite":"PG(54:0)","retention index":"3.674832097","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"1038.785089"},{"Metabolite":"Hydantoin-5-propionate","retention index":"15.21687129","quantified m/z":"","PubChem CID":"","KEGG ID":"C05565","mass":"172.0483639"},{"Metabolite":"L-prolyl-L-glycine","retention index":"12.35036363","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"172.0847771"},{"Metabolite":"Phosphocreatine","retention index":"15.09491565","quantified m/z":"","PubChem CID":"","KEGG ID":"C02305","mass":"211.0357233"},{"Metabolite":"Dide-O-methylsimmondsin","retention index":"13.89776389","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"347.1214213"},{"Metabolite":"FA hydroxy(10:0)","retention index":"7.887166432","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"188.1412242"},{"Metabolite":"LysoPA(18:0)","retention index":"4.569095405","quantified m/z":"","PubChem CID":"","KEGG ID":"C00416","mass":"438.2739964"},{"Metabolite":"CMP","retention index":"15.75500552","quantified m/z":"","PubChem CID":"","KEGG ID":"C00055","mass":"323.0519011"},{"Metabolite":"deacetylcolchicine","retention index":"14.98152413","quantified m/z":"","PubChem CID":"","KEGG ID":"C16712","mass":"357.1569962"},{"Metabolite":"PE(P-38:4)","retention index":"4.164332758","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"751.5526037"},{"Metabolite":"Gln-Leu-Lys-Tyr","retention index":"16.72065352","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"550.3115436"},{"Metabolite":"Gravacridonetriol glucoside","retention index":"14.27608662","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"519.1740041"},{"Metabolite":"PE(38:5)","retention index":"3.940332825","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"765.5301328"},{"Metabolite":"3-Cyano-L-alanine","retention index":"17.2008726","quantified m/z":"","PubChem CID":"","KEGG ID":"C00429","mass":"114.0429711"},{"Metabolite":"Phosphodimethylethanolamine","retention index":"15.05845832","quantified m/z":"","PubChem CID":"","KEGG ID":"C13482","mass":"169.050397"},{"Metabolite":"PS(38:5)","retention index":"7.19915252","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"809.5190818"},{"Metabolite":"PS(34:1)","retention index":"3.771972725","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"761.5212157"},{"Metabolite":"PS(38:6)","retention index":"3.736561115","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"807.5054247"},{"Metabolite":"Cys-Lys-Ser-Ser","retention index":"11.64162158","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"423.1791015"},{"Metabolite":"Asp-Phe-Pro-Tyr","retention index":"14.96760371","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"540.222904"},{"Metabolite":"Glycerol","retention index":"10.37878511","quantified m/z":"","PubChem CID":"","KEGG ID":"C00116","mass":"92.04729458"},{"Metabolite":"Bergaptol","retention index":"15.02283909","quantified m/z":"","PubChem CID":"","KEGG ID":"C00758","mass":"202.0266752"},{"Metabolite":"PS(38:4)","retention index":"3.758414923","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"811.5367376"},{"Metabolite":"PS(40:5)","retention index":"3.742395487","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"837.5511015"},{"Metabolite":"cis-(homo)3aconitate","retention index":"12.55089089","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"216.063486"},{"Metabolite":"Ala-Lys-Asp-Pro","retention index":"14.73786049","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"429.2223261"},{"Metabolite":"PS(34:2)","retention index":"3.781841375","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"759.5055716"},{"Metabolite":"[PI(18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1''-myo-inositol)","retention index":"7.901131448","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"600.327304"},{"Metabolite":"Pyridoxine phosphate","retention index":"13.74249064","quantified m/z":"","PubChem CID":"","KEGG ID":"C00627","mass":"249.0404615"},{"Metabolite":"PA(36:4)","retention index":"3.737178907","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"696.4732531"},{"Metabolite":"PE(P-40:4)","retention index":"4.027035047","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"779.58391"},{"Metabolite":"PE(14:0/20:2(11Z,14Z))","retention index":"4.831573208","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"715.5157153"},{"Metabolite":"[PS(20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine","retention index":"4.24658332","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"545.2753763"},{"Metabolite":"(S)-ATPA","retention index":"11.19047314","quantified m/z":"","PubChem CID":"","KEGG ID":"C13733","mass":"228.1107822"},{"Metabolite":"Ile-Thr","retention index":"7.91437264","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"232.1422223"},{"Metabolite":"Orthophosphate","retention index":"19.18948758","quantified m/z":"","PubChem CID":"","KEGG ID":"C00009","mass":"97.97683232"},{"Metabolite":"Ala-Glu-Ala-Glu","retention index":"14.93431087","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"418.1701963"},{"Metabolite":"N-Acetyl-L-citrulline","retention index":"12.06327394","quantified m/z":"","PubChem CID":"","KEGG ID":"C15532","mass":"217.1060849"},{"Metabolite":"Phosphoramidate","retention index":"27.40059698","quantified m/z":"","PubChem CID":"","KEGG ID":"C02306","mass":"96.99274044"},{"Metabolite":"[SP] Sphing-4-enine-1-phosphate","retention index":"7.924531692","quantified m/z":"","PubChem CID":"","KEGG ID":"C06124","mass":"379.2488204"},{"Metabolite":"Asn-Ser","retention index":"13.49809647","quantified m/z":"","PubChem CID":"","KEGG ID":"C04673","mass":"219.0852831"},{"Metabolite":"Ala-Ser","retention index":"11.5776943","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"176.079655"},{"Metabolite":"D-Glucosamine","retention index":"11.47984659","quantified m/z":"","PubChem CID":"","KEGG ID":"C00329","mass":"179.0794277"},{"Metabolite":"Betaine","retention index":"11.26558909","quantified m/z":"","PubChem CID":"","KEGG ID":"C00183","mass":"117.0790583"},{"Metabolite":"Cholate","retention index":"4.686606468","quantified m/z":"","PubChem CID":"","KEGG ID":"C00695","mass":"408.2876385"},{"Metabolite":"D-Glucose 6-phosphate","retention index":"16.70848182","quantified m/z":"","PubChem CID":"","KEGG ID":"C00092","mass":"260.0297078"},{"Metabolite":"PE(30:4)","retention index":"7.906984827","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"655.4215466"},{"Metabolite":"[PE(18:2/18:2)] 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine","retention index":"6.252543455","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"739.5149622"},{"Metabolite":"PE(31:4)","retention index":"7.907219908","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"669.4359362"},{"Metabolite":"PI(40:5)","retention index":"3.741084675","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"912.573565"},{"Metabolite":"[PE(18:1/16:0)] 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine","retention index":"5.46713188","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"717.5307553"},{"Metabolite":"Met-Met-Ala","retention index":"14.58808907","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"351.1280049"},{"Metabolite":"PA(36:3)","retention index":"3.76108563","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"698.4882649"},{"Metabolite":"N2-Succinyl-L-ornithine","retention index":"13.40425862","quantified m/z":"","PubChem CID":"","KEGG ID":"C03415","mass":"232.1058969"},{"Metabolite":"5-L-Glutamylglycine","retention index":"16.16293736","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"204.0746153"},{"Metabolite":"sn-Glycerol 3-phosphate","retention index":"14.82470693","quantified m/z":"","PubChem CID":"","KEGG ID":"C00093","mass":"172.0135241"},{"Metabolite":"4-Methyl-2-oxopentanoate","retention index":"4.70487762","quantified m/z":"","PubChem CID":"","KEGG ID":"C00233","mass":"130.0631113"},{"Metabolite":"Cyclic ADP-ribose","retention index":"14.08828729","quantified m/z":"","PubChem CID":"","KEGG ID":"C13050","mass":"541.0602419"},{"Metabolite":"PS(36:4)","retention index":"3.757361102","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"783.5056112"},{"Metabolite":"Orotidine","retention index":"12.01640502","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"288.0595742"},{"Metabolite":"Miroestrol","retention index":"14.50190652","quantified m/z":"","PubChem CID":"","KEGG ID":"C05366","mass":"358.1410619"},{"Metabolite":"(R,R)-Tartaric acid","retention index":"17.34662937","quantified m/z":"","PubChem CID":"","KEGG ID":"C00898","mass":"150.0164981"},{"Metabolite":"PI(38:5)","retention index":"3.75630073","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"884.5423182"},{"Metabolite":"PE(36:3)","retention index":"3.992322217","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"741.5300725"},{"Metabolite":"Allogibberic acid","retention index":"11.42136381","quantified m/z":"","PubChem CID":"","KEGG ID":"C09061","mass":"284.1406836"},{"Metabolite":"PI(36:1)","retention index":"3.783334493","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"864.5726377"},{"Metabolite":"[FA (20:1)] 11Z-eicosenoic acid","retention index":"3.88288769","quantified m/z":"","PubChem CID":"","KEGG ID":"C16526","mass":"310.2874421"},{"Metabolite":"Met-Thr-Asp","retention index":"13.23459564","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"365.1259893"},{"Metabolite":"Cys-Leu-Cys-Tyr","retention index":"8.627949053","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"500.1770659"},{"Metabolite":"Asp-Trp-Asp-Gln","retention index":"13.9031256","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"562.2019805"},{"Metabolite":"N-D-Glucosylarylamine","retention index":"7.866302005","quantified m/z":"","PubChem CID":"","KEGG ID":"C03142","mass":"255.1107074"},{"Metabolite":"PA(34:2)","retention index":"3.781757318","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"672.4732682"},{"Metabolite":"Hydroxymethylphosphonate","retention index":"14.38501723","quantified m/z":"","PubChem CID":"","KEGG ID":"C06455","mass":"111.9925721"},{"Metabolite":"FA (20:0)","retention index":"3.866627365","quantified m/z":"","PubChem CID":"","KEGG ID":"C06425","mass":"312.3030644"},{"Metabolite":"[PA(16:0/18:1)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphate","retention index":"3.764778552","quantified m/z":"","PubChem CID":"","KEGG ID":"C00416","mass":"674.4883633"},{"Metabolite":"UDP-N-acetyl-D-galactosamine","retention index":"15.02476517","quantified m/z":"","PubChem CID":"","KEGG ID":"C00203","mass":"607.0814622"},{"Metabolite":"N-Acetyl-L-glutamate","retention index":"13.98006933","quantified m/z":"","PubChem CID":"","KEGG ID":"C00624","mass":"189.0638445"},{"Metabolite":"D-Xylonolactone","retention index":"14.98659802","quantified m/z":"","PubChem CID":"","KEGG ID":"C02266","mass":"148.037248"},{"Metabolite":"N-Acetyl-D-glucosamine 6-phosphate","retention index":"14.74545603","quantified m/z":"","PubChem CID":"","KEGG ID":"C00357","mass":"301.0564553"},{"Metabolite":"3-Phospho-D-glycerate","retention index":"16.92552588","quantified m/z":"","PubChem CID":"","KEGG ID":"C00197","mass":"185.9929137"},{"Metabolite":"[PI(18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1''-myo-inositol)","retention index":"7.033408102","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"886.5576976"},{"Metabolite":"1-18:2-2-18:2-monogalactosyldiacylglycerol","retention index":"4.125499002","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"794.5558624"},{"Metabolite":"D-Sorbitol","retention index":"13.88479601","quantified m/z":"","PubChem CID":"","KEGG ID":"C00794","mass":"182.0790366"},{"Metabolite":"nonulose 9-phosphate","retention index":"16.71267885","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"350.061599"},{"Metabolite":"ancymidol","retention index":"4.667314648","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"256.1210626"},{"Metabolite":"D-Mannitol 1-phosphate","retention index":"15.09394134","quantified m/z":"","PubChem CID":"","KEGG ID":"C00644","mass":"262.0453746"},{"Metabolite":"3-beta-D-Galactosyl-sn-glycerol","retention index":"13.63922946","quantified m/z":"","PubChem CID":"","KEGG ID":"C05401","mass":"254.1001907"},{"Metabolite":"PI(36:4)","retention index":"3.762728782","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"858.5263607"},{"Metabolite":"sn-glycero-3-Phosphoethanolamine","retention index":"15.53382821","quantified m/z":"","PubChem CID":"","KEGG ID":"C01233","mass":"215.0559862"},{"Metabolite":"LysoPA(16:0)","retention index":"4.626395978","quantified m/z":"","PubChem CID":"","KEGG ID":"C00416","mass":"410.2432384"},{"Metabolite":"PS(18:0/18:1(9Z))","retention index":"7.399503635","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"789.552031"},{"Metabolite":"(Z)-4-Hydroxyphenylacetaldehyde-oxime","retention index":"4.805824622","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"151.06329"},{"Metabolite":"Cholesterolsulfate","retention index":"3.726472042","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"466.3119547"},{"Metabolite":"[PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine","retention index":"4.270700555","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"523.2911302"},{"Metabolite":"Psychosine","retention index":"4.635026752","quantified m/z":"","PubChem CID":"","KEGG ID":"C01747","mass":"461.3357664"},{"Metabolite":"UDP-glucose","retention index":"16.19710795","quantified m/z":"","PubChem CID":"","KEGG ID":"C00029","mass":"566.0550032"},{"Metabolite":"Taurine","retention index":"14.72495747","quantified m/z":"","PubChem CID":"","KEGG ID":"C00245","mass":"125.0147053"},{"Metabolite":"PA(18:1(9Z)/0:0)","retention index":"4.625628732","quantified m/z":"","PubChem CID":"","KEGG ID":"C00416","mass":"436.2586986"},{"Metabolite":"PG(40:5)","retention index":"3.639846283","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"824.556521"},{"Metabolite":"D-Gluconic acid","retention index":"13.28445969","quantified m/z":"","PubChem CID":"","KEGG ID":"C00257","mass":"196.0583322"},{"Metabolite":"PI(34:2)","retention index":"3.758848472","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"834.5255405"},{"Metabolite":"D-Ribose 5-phosphate","retention index":"15.26595059","quantified m/z":"","PubChem CID":"","KEGG ID":"C00117","mass":"230.0192097"},{"Metabolite":"5-Acetyl-2,4-dimethyloxazole","retention index":"7.917932592","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"139.0633901"},{"Metabolite":"CMP-2-aminoethylphosphonate","retention index":"15.21264704","quantified m/z":"","PubChem CID":"","KEGG ID":"C05673","mass":"430.0653905"},{"Metabolite":"Phosphoenolpyruvate","retention index":"17.42132183","quantified m/z":"","PubChem CID":"","KEGG ID":"C00074","mass":"167.9824134"},{"Metabolite":"2-Dehydro-3-deoxy-D-gluconate","retention index":"11.82359137","quantified m/z":"","PubChem CID":"","KEGG ID":"C00198","mass":"178.0477602"},{"Metabolite":"[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine","retention index":"4.168534852","quantified m/z":"","PubChem CID":"","KEGG ID":"C00195","mass":"537.5121845"},{"Metabolite":"Histidinyl-Asparagine","retention index":"12.6700395","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"269.1125875"},{"Metabolite":"PI(36:2)","retention index":"3.775141217","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"862.5573539"},{"Metabolite":"D-Glucuronate","retention index":"14.34620729","quantified m/z":"","PubChem CID":"","KEGG ID":"C00191","mass":"194.0426273"},{"Metabolite":"L-Aspartate","retention index":"14.83784403","quantified m/z":"","PubChem CID":"","KEGG ID":"C00049","mass":"133.037557"},{"Metabolite":"N-Acetyl-D-glucosaminate","retention index":"12.31346473","quantified m/z":"","PubChem CID":"","KEGG ID":"C01133","mass":"237.0849639"},{"Metabolite":"4-Amino-4-deoxychorismate","retention index":"12.72283564","quantified m/z":"","PubChem CID":"","KEGG ID":"C11355","mass":"225.0637206"},{"Metabolite":"Phenolsulfonphthalein","retention index":"7.893033047","quantified m/z":"","PubChem CID":"","KEGG ID":"C12600","mass":"354.0562513"},{"Metabolite":"[PI(16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1''-myo-inositol)","retention index":"4.403589787","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"572.2962884"},{"Metabolite":"Imidazole-4-acetaldehyde","retention index":"12.1575691","quantified m/z":"","PubChem CID":"","KEGG ID":"C05130","mass":"110.0480882"},{"Metabolite":"ADP-ribose","retention index":"14.70239781","quantified m/z":"","PubChem CID":"","KEGG ID":"C00301","mass":"559.0719496"},{"Metabolite":"N-Succinyl-L-glutamate","retention index":"13.95283335","quantified m/z":"","PubChem CID":"","KEGG ID":"C05931","mass":"247.069182"},{"Metabolite":"Kinobscurinone","retention index":"11.95585671","quantified m/z":"","PubChem CID":"","KEGG ID":"C12391","mass":"306.0523399"},{"Metabolite":"gamma-L-Glutamyl-D-alanine","retention index":"14.28871159","quantified m/z":"","PubChem CID":"","KEGG ID":"C03738","mass":"218.0901879"},{"Metabolite":"Ala-Gly-Tyr","retention index":"8.176662653","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"309.132724"},{"Metabolite":"Val-Pro","retention index":"8.776439638","quantified m/z":"","PubChem CID":"","KEGG ID":"C01909","mass":"214.1317724"},{"Metabolite":"PG(36:1)","retention index":"3.698908095","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"776.5556317"},{"Metabolite":"L-beta-aspartyl-L-serine","retention index":"15.60361513","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"220.0695123"},{"Metabolite":"2-Oxoglutaramate","retention index":"10.31851349","quantified m/z":"","PubChem CID":"","KEGG ID":"C00940","mass":"145.0375112"},{"Metabolite":"PG(40:6)","retention index":"3.633615485","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"822.5417048"},{"Metabolite":"PE(36:1)","retention index":"6.836008968","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"745.561702"},{"Metabolite":"Melibiitol","retention index":"15.53812099","quantified m/z":"","PubChem CID":"","KEGG ID":"C05399","mass":"344.1317319"},{"Metabolite":"melibionate","retention index":"15.13532228","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"358.1116984"},{"Metabolite":"2-Deoxy-2,3-dehydro-N-acetylneuraminic acid","retention index":"12.22674482","quantified m/z":"","PubChem CID":"","KEGG ID":"C04521","mass":"291.095454"},{"Metabolite":"7-Methyl-3-oxooctanoyl-CoA","retention index":"17.3152475","quantified m/z":"","PubChem CID":"","KEGG ID":"C03685","mass":"921.2157801"},{"Metabolite":"Sanguinarine","retention index":"12.81399199","quantified m/z":"","PubChem CID":"","KEGG ID":"C06162","mass":"331.0846926"},{"Metabolite":"2,3-Bisphospho-D-glycerate","retention index":"23.04413798","quantified m/z":"","PubChem CID":"","KEGG ID":"C01159","mass":"265.9593415"},{"Metabolite":"LysoPE(20:4)","retention index":"4.56701611","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"501.2858843"},{"Metabolite":"Glycochenodeoxycholate","retention index":"4.645715312","quantified m/z":"","PubChem CID":"","KEGG ID":"C05466","mass":"449.3146821"},{"Metabolite":"Ser-Ser-Ser","retention index":"14.92033418","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"279.1066277"},{"Metabolite":"[FA (22:5)] 7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid","retention index":"3.88165763","quantified m/z":"","PubChem CID":"","KEGG ID":"C16513","mass":"330.2563305"},{"Metabolite":"2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan","retention index":"7.894615813","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"356.0534136"},{"Metabolite":"4-Hydroxyphenylacetylglycine","retention index":"7.892346227","quantified m/z":"","PubChem CID":"","KEGG ID":"C05596","mass":"209.0691406"},{"Metabolite":"PI(36:3)","retention index":"3.768206563","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"860.5410153"},{"Metabolite":"Fumarate","retention index":"15.74267794","quantified m/z":"","PubChem CID":"","KEGG ID":"C00122","mass":"116.0110398"},{"Metabolite":"D-Fructose","retention index":"16.92385178","quantified m/z":"","PubChem CID":"","KEGG ID":"C00221","mass":"180.0634383"},{"Metabolite":"Citrate","retention index":"18.12249252","quantified m/z":"","PubChem CID":"","KEGG ID":"C00158","mass":"192.0270436"},{"Metabolite":"PIP(36:1)","retention index":"7.932867615","quantified m/z":"","PubChem CID":"","KEGG ID":"C00626","mass":"472.269671"},{"Metabolite":"6-Phospho-D-gluconate","retention index":"17.04480302","quantified m/z":"","PubChem CID":"","KEGG ID":"C00345","mass":"276.0248935"},{"Metabolite":"Asp-Gln","retention index":"11.48875989","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"261.0960931"},{"Metabolite":"D-Sedoheptulose 7-phosphate","retention index":"16.11698755","quantified m/z":"","PubChem CID":"","KEGG ID":"C05382","mass":"290.0403805"},{"Metabolite":"3-Oxopropanoate","retention index":"14.28467435","quantified m/z":"","PubChem CID":"","KEGG ID":"C00022","mass":"88.01589635"},{"Metabolite":"N-Acetylmethionine","retention index":"4.833328648","quantified m/z":"","PubChem CID":"","KEGG ID":"C02712","mass":"191.0616598"},{"Metabolite":"FA(16:0)","retention index":"3.939735815","quantified m/z":"","PubChem CID":"","KEGG ID":"C00249","mass":"256.240196"},{"Metabolite":"Sulfate","retention index":"17.74427365","quantified m/z":"","PubChem CID":"","KEGG ID":"C00059","mass":"97.96732662"},{"Metabolite":"Maleamate","retention index":"16.25264522","quantified m/z":"","PubChem CID":"","KEGG ID":"C01596","mass":"115.0270547"},{"Metabolite":"Sinalbin","retention index":"14.65015368","quantified m/z":"","PubChem CID":"","KEGG ID":"C08426","mass":"424.0373054"},{"Metabolite":"PS(18:0)","retention index":"4.24925663","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"525.3065743"},{"Metabolite":"[FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid","retention index":"12.09773959","quantified m/z":"","PubChem CID":"","KEGG ID":"C01620","mass":"136.0373555"},{"Metabolite":"Asp-Ser-Tyr-Tyr","retention index":"14.84330927","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"546.1958924"},{"Metabolite":"PG(38:6)","retention index":"3.633200628","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"794.5100505"},{"Metabolite":"N-Amidino-L-glutamate","retention index":"14.61089508","quantified m/z":"","PubChem CID":"","KEGG ID":"C03140","mass":"189.0747547"},{"Metabolite":"HEPES","retention index":"10.45931471","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"238.0985659"},{"Metabolite":"(S)-Lactate","retention index":"9.360985022","quantified m/z":"","PubChem CID":"","KEGG ID":"C00186","mass":"90.03155882"},{"Metabolite":"[FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid","retention index":"3.932445127","quantified m/z":"","PubChem CID":"","KEGG ID":"C06427","mass":"278.2246741"},{"Metabolite":"(S)-Malate","retention index":"15.90230651","quantified m/z":"","PubChem CID":"","KEGG ID":"C00149","mass":"134.0216121"},{"Metabolite":"2-C-Methyl-D-erythritol 4-phosphate","retention index":"14.28226746","quantified m/z":"","PubChem CID":"","KEGG ID":"C11434","mass":"216.0400674"},{"Metabolite":"FA (19:1)","retention index":"3.894629993","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"296.2712538"},{"Metabolite":"UDP-glucuronate","retention index":"18.86518683","quantified m/z":"","PubChem CID":"","KEGG ID":"C00167","mass":"580.0345394"},{"Metabolite":"D-Xylonate","retention index":"13.22999213","quantified m/z":"","PubChem CID":"","KEGG ID":"C00502","mass":"166.0475975"},{"Metabolite":"LysoPE(22:5)","retention index":"4.48885685","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"527.3010553"},{"Metabolite":"Icosatrienoic acid","retention index":"3.927070978","quantified m/z":"","PubChem CID":"","KEGG ID":"C16522","mass":"306.2562294"},{"Metabolite":"D-Glycerate","retention index":"11.53914004","quantified m/z":"","PubChem CID":"","KEGG ID":"C00258","mass":"106.026656"},{"Metabolite":"PG(36:5)","retention index":"3.638880252","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"768.4944133"},{"Metabolite":"[FA (18:1)] 9Z-octadecenoic acid","retention index":"3.9029311","quantified m/z":"","PubChem CID":"","KEGG ID":"C00712","mass":"282.2559268"},{"Metabolite":"Cyclic 2,3-bisphospho-D-glycerate","retention index":"19.99988878","quantified m/z":"","PubChem CID":"","KEGG ID":"C06189","mass":"247.9486953"},{"Metabolite":"LysoPE(20:5)","retention index":"4.610253668","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"499.2700778"},{"Metabolite":"Orotate(Fragment)","retention index":"10.04618195","quantified m/z":"","PubChem CID":"","KEGG ID":"C00106","mass":"112.0273566"},{"Metabolite":"N-Acetyl-D-mannosaminolactone","retention index":"13.72683547","quantified m/z":"","PubChem CID":"","KEGG ID":"C01118","mass":"219.0742831"},{"Metabolite":"D-4''-Phosphopantothenate","retention index":"15.08837955","quantified m/z":"","PubChem CID":"","KEGG ID":"C03492","mass":"299.077004"},{"Metabolite":"Glycyl-Serine","retention index":"14.3188142","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"162.0638228"},{"Metabolite":"LysoPE(18:0)","retention index":"7.899079803","quantified m/z":"","PubChem CID":"","KEGG ID":"C04230","mass":"481.3165727"},{"Metabolite":"Succinyladenosine","retention index":"14.39599578","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"383.1073208"},{"Metabolite":"Ile-His-Val","retention index":"7.90907282","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"367.2218682"},{"Metabolite":"Gln-Met-Met-Thr","retention index":"14.83823947","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"509.1986436"},{"Metabolite":"Benzyl sulfate","retention index":"5.01066698","quantified m/z":"","PubChem CID":"","KEGG ID":"C06678","mass":"188.0143073"},{"Metabolite":"FA (20:4)","retention index":"3.936056675","quantified m/z":"","PubChem CID":"","KEGG ID":"C00219","mass":"304.24051"},{"Metabolite":"PG(36:2)","retention index":"3.68836868","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"774.5409396"},{"Metabolite":"(S)-Dihydroorotate","retention index":"10.85798594","quantified m/z":"","PubChem CID":"","KEGG ID":"C00337","mass":"158.0327615"},{"Metabolite":"2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate","retention index":"11.94959002","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"191.0793971"},{"Metabolite":"octulose 8-phosphate","retention index":"16.39493334","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"320.0509061"},{"Metabolite":"Phaeantharine","retention index":"13.60625004","quantified m/z":"","PubChem CID":"","KEGG ID":"C09608","mass":"631.2814467"},{"Metabolite":"PG(33:1)","retention index":"3.667958332","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"734.5111818"},{"Metabolite":"Asn-Met-Thr-Asp","retention index":"10.90176778","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"479.1680314"},{"Metabolite":"L-Cysteate","retention index":"15.39743851","quantified m/z":"","PubChem CID":"","KEGG ID":"C00506","mass":"169.0047098"},{"Metabolite":"D-Erythrose","retention index":"10.58770541","quantified m/z":"","PubChem CID":"","KEGG ID":"C01796","mass":"120.0423147"},{"Metabolite":"PG(36:4)","retention index":"3.643889872","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"770.5098483"},{"Metabolite":"[PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1''-sn-glycerol)","retention index":"3.91010516","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"512.3113163"},{"Metabolite":"Sulfoacetaldehyde","retention index":"10.96913191","quantified m/z":"","PubChem CID":"","KEGG ID":"C00593","mass":"123.9830947"},{"Metabolite":"Sambutoxin","retention index":"7.900000493","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"453.2873592"},{"Metabolite":"AMCC","retention index":"8.468576422","quantified m/z":"","PubChem CID":"","KEGG ID":"C11490","mass":"220.0513462"},{"Metabolite":"PG(34:2)","retention index":"3.682570968","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"746.5101177"},{"Metabolite":"PG(36:3)","retention index":"3.639327155","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"772.5252681"},{"Metabolite":"1-Sinapoyl-D-glucose","retention index":"13.80970415","quantified m/z":"","PubChem CID":"","KEGG ID":"C01175","mass":"386.1219068"},{"Metabolite":"PG(34:1)","retention index":"3.704950507","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"748.5251529"},{"Metabolite":"4-oxo-4-(3-pyridyl)-butanoate","retention index":"8.081468758","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"179.0581779"},{"Metabolite":"1-Deoxy-D-altro-heptulose 7-phosphate","retention index":"14.73969195","quantified m/z":"","PubChem CID":"","KEGG ID":"C04359","mass":"274.0454117"},{"Metabolite":"PG(34:3)","retention index":"3.660475912","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"744.4940428"},{"Metabolite":"L-Cysteine","retention index":"16.10185093","quantified m/z":"","PubChem CID":"","KEGG ID":"C00097","mass":"121.019735"},{"Metabolite":"LysoPE(18:2)","retention index":"7.898609092","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"477.2853892"},{"Metabolite":"[PG (18:1)] 1-(9E-octadecenoyl)-sn-glycero-3-phospho-(1''-sn-glycerol)","retention index":"3.931330872","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"510.2958559"},{"Metabolite":"LysoPE(18:3)","retention index":"4.627867102","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"475.2704178"},{"Metabolite":"1-thio-beta-D-glucose","retention index":"8.354976078","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"196.0405829"},{"Metabolite":"Icosadienoic acid","retention index":"3.891145062","quantified m/z":"","PubChem CID":"","KEGG ID":"C16525","mass":"308.2714686"},{"Metabolite":"2-16:0-lysoPG","retention index":"3.957937342","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"484.2802961"},{"Metabolite":"Arg-Cys-Cys-Tyr","retention index":"14.7614277","quantified m/z":"","PubChem CID":"","KEGG ID":"","mass":"543.1928281"}]
}

}