{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000424","ANALYSIS_ID":"AN000674","VERSION":"1","CREATED_ON":"July 20, 2016, 9:46 am"},

"PROJECT":{"PROJECT_TITLE":"Metabolomics approach to allograft assessment in liver transplantation","PROJECT_TYPE":"Retrospective analysis of biobank samples","PROJECT_SUMMARY":"Organ shortage is the primary limiting factor in liver transplantation and has led to expanded utilization of livers from marginal donors. Assessment of liver allograft quality is currently based on clinical factors such as donor age, cause of death, liver function, routine clinical laboratory values and extent of graft steatosis (fat content). Expanded utilization necessitates a more detailed assessment of liver allograft quality to guide decisions regarding suitability for transplantation. Using a metabolomics approach, we plan to capture molecular snapshots of the physiologic state of the graft and to elucidate biomarkers of allograft quality and graft function post-transplant.","INSTITUTE":"Ochsner Multi-Organ Transplant Institute","DEPARTMENT":"Abdominal Organ Transplantation","LAST_NAME":"Seal","FIRST_NAME":"John","ADDRESS":"1514 Jefferson Highway, New Orleans, LA 70121","EMAIL":"John.Seal@ochsner.org","PHONE":"504-232-4253","FUNDING_SOURCE":"P&F award - 5U24DK097209"},

"STUDY":{"STUDY_TITLE":"Metabolomics Approach to Allograft Assessment in Liver Transplantation","STUDY_TYPE":"Retrospective analysis of biobanked liver tissue from organ donors","STUDY_SUMMARY":"This pilot study is designed to apply several types of metabolomic analysis for liver allograft assessment with the aim of identifying candidate biomarkers for allograft function and to develop a methodology that could be applied to larger scale studies. The three main categories of metabolomic analysis are reflected in each of the specific aims, including a targeted profiling of central carbon metabolism, open lipidomic and metabolomic profiling for hypothesis generation and MALDI-IMS for tissue-based spatial analysis. Each of these approaches offers potential benefits that could be optimized in a protocol for larger scale studies depending the results of the pilot investigations.","INSTITUTE":"University of Florida","DEPARTMENT":"SECIM","LAST_NAME":"Seal","FIRST_NAME":"John","ADDRESS":"1514 Jefferson Highway, New Orleans, LA 70121","EMAIL":"John.Seal@ochsner.org","PHONE":"504-232-4253","NUM_GROUPS":"3","TOTAL_SUBJECTS":"24"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","HUMAN_INCLUSION_CRITERIA":"Deceased organ donor with consent for use of tissue for research","SUBJECT_COMMENTS":"Liver biopsy is routinely performed on livers used for solid organ transplantation. The tissue is from decedent subjects. Consent for use of tissue is obtained at the time of organ donation by the local organ procurement organization."},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"114291",
"Factors":{"DONOR CAUSE OF DEATH":"Anoxia","SEX":"F","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"A","AGE (years)":"46","RACE":"CAU","DONOR HEIGHT (cm)":"163","DONOR WEIGHT (kg)":"74.4","Cold Ischemia (Hrs)":"5.45","PHS Increased Risk Donor":"YES","RECOVERY DATE":"1/20/2015","OPO":"AROR","Cold Ischemia (min)":"327","DCD DONOR":"YES","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"116707",
"Factors":{"DONOR CAUSE OF DEATH":"Trauma","SEX":"M","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"A","AGE (years)":"52","RACE":"CAU","DONOR HEIGHT (cm)":"175.26","DONOR WEIGHT (kg)":"96.79","Cold Ischemia (Hrs)":"4.63","PHS Increased Risk Donor":"NO","RECOVERY DATE":"2/7/2015","OPO":"LAOP","Cold Ischemia (min)":"278","DCD DONOR":"YES","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"115165",
"Factors":{"DONOR CAUSE OF DEATH":"Anoxia","SEX":"F","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"O","AGE (years)":"59","RACE":"CAU","DONOR HEIGHT (cm)":"165","DONOR WEIGHT (kg)":"63","Cold Ischemia (Hrs)":"5.38","PHS Increased Risk Donor":"NO","RECOVERY DATE":"4/1/2015","OPO":"TXSB","Cold Ischemia (min)":"323","DCD DONOR":"YES","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"115333",
"Factors":{"DONOR CAUSE OF DEATH":"Cerebrovascular/Stroke","SEX":"M","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"B","AGE (years)":"44","RACE":"BLK","DONOR HEIGHT (cm)":"180.34","DONOR WEIGHT (kg)":"59","Cold Ischemia (Hrs)":"7.57","PHS Increased Risk Donor":"NO","RECOVERY DATE":"4/10/2015","OPO":"PADV","Cold Ischemia (min)":"454","DCD DONOR":"YES","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"115342",
"Factors":{"DONOR CAUSE OF DEATH":"Trauma","SEX":"M","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"B","AGE (years)":"46","RACE":"CAU","DONOR HEIGHT (cm)":"180.34","DONOR WEIGHT (kg)":"103.78","Cold Ischemia (Hrs)":"3.60","PHS Increased Risk Donor":"NO","RECOVERY DATE":"4/10/2015","OPO":"LAOP","Cold Ischemia (min)":"216","DCD DONOR":"YES","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"117751",
"Factors":{"DONOR CAUSE OF DEATH":"Trauma","SEX":"M","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"O","AGE (years)":"48","RACE":"BLK","DONOR HEIGHT (cm)":"182.9","DONOR WEIGHT (kg)":"105.9","Cold Ischemia (Hrs)":"3.80","PHS Increased Risk Donor":"NO","RECOVERY DATE":"6/25/2015","OPO":"LAOP","Cold Ischemia (min)":"228","DCD DONOR":"YES","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"121063",
"Factors":{"DONOR CAUSE OF DEATH":"Cerebrovascular/Stroke","SEX":"F","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"B","AGE (years)":"48","RACE":"BLK","DONOR HEIGHT (cm)":"154.94","DONOR WEIGHT (kg)":"119.15","Cold Ischemia (Hrs)":"3.45","PHS Increased Risk Donor":"NO","RECOVERY DATE":"8/26/2015","OPO":"LAOP","Cold Ischemia (min)":"207","DCD DONOR":"YES","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"120237",
"Factors":{"DONOR CAUSE OF DEATH":"Anoxia","SEX":"M","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"O","AGE (years)":"40","RACE":"CAU","DONOR HEIGHT (cm)":"177.8","DONOR WEIGHT (kg)":"82.8","Cold Ischemia (Hrs)":"5.33","PHS Increased Risk Donor":"NO","RECOVERY DATE":"8/5/2015","OPO":"LAOP","Cold Ischemia (min)":"320","DCD DONOR":"YES","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"120240",
"Factors":{"DONOR CAUSE OF DEATH":"Trauma","SEX":"M","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"AB","AGE (years)":"27","RACE":"CAU","DONOR HEIGHT (cm)":"183","DONOR WEIGHT (kg)":"93.3","Cold Ischemia (Hrs)":"4.88","PHS Increased Risk Donor":"YES","RECOVERY DATE":"8/6/2015","OPO":"TNDS","Cold Ischemia (min)":"293","DCD DONOR":"YES","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"120257",
"Factors":{"DONOR CAUSE OF DEATH":"Anoxia","SEX":"M","Hep C Positive Donor":"YES"},
"Additional sample data":{"ABO":"O","AGE (years)":"28","RACE":"CAU","DONOR HEIGHT (cm)":"183","DONOR WEIGHT (kg)":"78","Cold Ischemia (Hrs)":"3.77","PHS Increased Risk Donor":"YES","RECOVERY DATE":"8/15/2015","OPO":"ALOB","Cold Ischemia (min)":"226","DCD DONOR":"YES","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"121095",
"Factors":{"DONOR CAUSE OF DEATH":"Trauma","SEX":"F","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"O","AGE (years)":"23","RACE":"BLK","DONOR HEIGHT (cm)":"170.18","DONOR WEIGHT (kg)":"61.37","Cold Ischemia (Hrs)":"2.85","PHS Increased Risk Donor":"NO","RECOVERY DATE":"9/22/2015","OPO":"LAOP","Cold Ischemia (min)":"171","DCD DONOR":"NO","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"114300",
"Factors":{"DONOR CAUSE OF DEATH":"Trauma","SEX":"M","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"A","AGE (years)":"25","RACE":"CAU","DONOR HEIGHT (cm)":"182.88","DONOR WEIGHT (kg)":"66.22","Cold Ischemia (Hrs)":"6.28","PHS Increased Risk Donor":"YES","RECOVERY DATE":"1/31/2015","OPO":"LAOP","Cold Ischemia (min)":"377","DCD DONOR":"NO","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"116736",
"Factors":{"DONOR CAUSE OF DEATH":"Anoxia","SEX":"F","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"B","AGE (years)":"25","RACE":"BLK","DONOR HEIGHT (cm)":"139.7","DONOR WEIGHT (kg)":"84.14","Cold Ischemia (Hrs)":"4.68","PHS Increased Risk Donor":"YES","RECOVERY DATE":"4/11/2015","OPO":"LAOP","Cold Ischemia (min)":"281","DCD DONOR":"NO","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"121087",
"Factors":{"DONOR CAUSE OF DEATH":"Trauma","SEX":"M","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"O","AGE (years)":"26","RACE":"BLK","DONOR HEIGHT (cm)":"175.26","DONOR WEIGHT (kg)":"74.84","Cold Ischemia (Hrs)":"6.10","PHS Increased Risk Donor":"NO","RECOVERY DATE":"9/18/2015","OPO":"LAOP","Cold Ischemia (min)":"366","DCD DONOR":"NO","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"117323",
"Factors":{"DONOR CAUSE OF DEATH":"Trauma","SEX":"M","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"O","AGE (years)":"27","RACE":"CAU","DONOR HEIGHT (cm)":"177.8","DONOR WEIGHT (kg)":"67.8","Cold Ischemia (Hrs)":"4.37","PHS Increased Risk Donor":"NO","RECOVERY DATE":"6/8/2015","OPO":"LAOP","Cold Ischemia (min)":"262","DCD DONOR":"NO","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"121091",
"Factors":{"DONOR CAUSE OF DEATH":"Trauma","SEX":"F","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"O","AGE (years)":"31","RACE":"CAU","DONOR HEIGHT (cm)":"172.72","DONOR WEIGHT (kg)":"77.65","Cold Ischemia (Hrs)":"6.90","PHS Increased Risk Donor":"NO","RECOVERY DATE":"9/20/2015","OPO":"LAOP","Cold Ischemia (min)":"414","DCD DONOR":"NO","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"121089",
"Factors":{"DONOR CAUSE OF DEATH":"Anoxia","SEX":"M","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"O","AGE (years)":"34","RACE":"CAU","DONOR HEIGHT (cm)":"182.88","DONOR WEIGHT (kg)":"95","Cold Ischemia (Hrs)":"0.77","PHS Increased Risk Donor":"NO","RECOVERY DATE":"9/19/2015","OPO":"LAOP","Cold Ischemia (min)":"46","DCD DONOR":"NO","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"116709",
"Factors":{"DONOR CAUSE OF DEATH":"Trauma","SEX":"M","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"O","AGE (years)":"35","RACE":"CAU","DONOR HEIGHT (cm)":"182.88","DONOR WEIGHT (kg)":"72.57","Cold Ischemia (Hrs)":"6.12","PHS Increased Risk Donor":"YES","RECOVERY DATE":"2/17/2015","OPO":"LAOP","Cold Ischemia (min)":"367","DCD DONOR":"NO","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"114647",
"Factors":{"DONOR CAUSE OF DEATH":"Cerebrovascular/Stroke","SEX":"F","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"O","AGE (years)":"39","RACE":"BLK","DONOR HEIGHT (cm)":"170.18","DONOR WEIGHT (kg)":"80.83","Cold Ischemia (Hrs)":"2.60","PHS Increased Risk Donor":"NO","RECOVERY DATE":"2/12/2015","OPO":"LAOP","Cold Ischemia (min)":"156","DCD DONOR":"NO","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"118601",
"Factors":{"DONOR CAUSE OF DEATH":"Anoxia","SEX":"F","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"A1","AGE (years)":"39","RACE":"CAU","DONOR HEIGHT (cm)":"154.9","DONOR WEIGHT (kg)":"62.5","Cold Ischemia (Hrs)":"3.93","PHS Increased Risk Donor":"YES","RECOVERY DATE":"7/19/2015","OPO":"LAOP","Cold Ischemia (min)":"236","DCD DONOR":"NO","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"121079",
"Factors":{"DONOR CAUSE OF DEATH":"Anoxia","SEX":"M","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"O","AGE (years)":"40","RACE":"CAU","DONOR HEIGHT (cm)":"160","DONOR WEIGHT (kg)":"67.2","Cold Ischemia (Hrs)":"5.63","PHS Increased Risk Donor":"YES","RECOVERY DATE":"9/8/2015","OPO":"LAOP","Cold Ischemia (min)":"338","DCD DONOR":"NO","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"121364",
"Factors":{"DONOR CAUSE OF DEATH":"CVA","SEX":"M","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"O","AGE (years)":"43","RACE":"CAU","DONOR HEIGHT (cm)":"172.72","DONOR WEIGHT (kg)":"82.9","Cold Ischemia (Hrs)":"0.90","PHS Increased Risk Donor":"NO","RECOVERY DATE":"10/7/2015","OPO":"LAOP","Cold Ischemia (min)":"54","DCD DONOR":"NO","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"121358",
"Factors":{"DONOR CAUSE OF DEATH":"CVA","SEX":"F","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"O","AGE (years)":"44","RACE":"BLK","DONOR HEIGHT (cm)":"162.6","DONOR WEIGHT (kg)":"53.9","Cold Ischemia (Hrs)":"4.10","PHS Increased Risk Donor":"NO","RECOVERY DATE":"10/4/2015","OPO":"LAOP","Cold Ischemia (min)":"246","DCD DONOR":"NO","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"121356",
"Factors":{"DONOR CAUSE OF DEATH":"CVA","SEX":"M","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"O","AGE (years)":"49","RACE":"BLK","DONOR HEIGHT (cm)":"167.6","DONOR WEIGHT (kg)":"52.4","Cold Ischemia (Hrs)":"5.60","PHS Increased Risk Donor":"NO","RECOVERY DATE":"10/3/2015","OPO":"LAOP","Cold Ischemia (min)":"336","DCD DONOR":"NO","Hepatits B Core Ab +":"NO"}
},
{
"Subject ID":"-",
"Sample ID":"115347",
"Factors":{"DONOR CAUSE OF DEATH":"Anoxia","SEX":"F","Hep C Positive Donor":"NO"},
"Additional sample data":{"ABO":"B","AGE (years)":"49","RACE":"BLK","DONOR HEIGHT (cm)":"162.56","DONOR WEIGHT (kg)":"73.84","Cold Ischemia (Hrs)":"4.67","PHS Increased Risk Donor":"NO","RECOVERY DATE":"4/23/2015","OPO":"LAOP","Cold Ischemia (min)":"280","DCD DONOR":"NO","Hepatits B Core Ab +":"NO"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"A wedge biopsy of the right lobe of the liver is routinely obtained prior to transplantation. The sample is immediately flash frozen in the operating room and subsequently transferred to Ochsner Biobank for sample storage.","SAMPLE_TYPE":"Liver Tissue","COLLECTION_METHOD":"Open biopsy during cold storage preservation of organ for transplant","COLLECTION_LOCATION":"Operating room of liver transplant during","COLLECTION_FREQUENCY":"Single sample prior to transplant","VOLUMEORAMOUNT_COLLECTED":"~50mg","STORAGE_CONDITIONS":"-180 degree C, liquid nitrogen vapor phase","COLLECTION_VIALS":"ThermoScientific CryoTube vials, 1.8mL","STORAGE_VIALS":"ThermoScientific CryoTube vials, 1.8mL","COLLECTION_TUBE_TEMP":"-70 degree liguid nitrogen flash freezing"},

"TREATMENT":{"TREATMENT_SUMMARY":"Not applicable"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"see sample prep protocols"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"see protocol","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000","COLUMN_NAME":"ACE Excel 2 C18-PFP (100 x 2.1mm, 2um)"},

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

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE"},

"MS_METABOLITE_DATA":{
"Units":"Peak Area",

"Data":[{"Metabolite":"2-AMINOETHYL DIHYDROGEN PHOSPHATE","121079":"1880000.0000","121095":"5620000.0000","121089":"2750000.0000","120257":"6230000.0000","114300":"2860000.0000","121087":"8360000.0000","121091":"2780000.0000","117323":"3670000.0000","115165":"3540000.0000","114647":"3060000.0000","121364":"22500000.0000","121358":"4160000.0000","114291":"6220000.0000","118601":"4510000.0000","116709":"6090000.0000","116736":"20200000.0000","120237":"970000.0000","115342":"1080000.0000","117751":"2530000.0000","115333":"3680000.0000","115347":"5540000.0000","121063":"4700000.0000","120240":"6530000.0000","116707":"6630000.0000"},{"Metabolite":"2-Hydroxyhippuric acid","121079":"41400.0000","121095":"79200.0000","121089":"526000.0000","120257":"5710000.0000","114300":"32600.0000","121087":"165000.0000","121091":"150000.0000","117323":"52700.0000","115165":"16000.0000","114647":"16900.0000","121364":"88400.0000","121358":"53600.0000","114291":"4190000.0000","118601":"603000.0000","116709":"95100.0000","116736":"1430000.0000","120237":"216000.0000","115342":"4060.0000","117751":"3640.0000","115333":"307000.0000","115347":"19000.0000","121063":"2310.0000","120240":"26000.0000","116707":"2430.0000"},{"Metabolite":"3-HYDROXY-3-METHYLGLUTARATE","121079":"17700.0000","121095":"51700.0000","121089":"21300.0000","120257":"164000.0000","114300":"141000.0000","121087":"290000.0000","121091":"56000.0000","117323":"253000.0000","115165":"9360.0000","114647":"25000.0000","121364":"26500.0000","121358":"136000.0000","114291":"368000.0000","118601":"1590000.0000","116709":"976000.0000","116736":"1770000.0000","120237":"79600.0000","115342":"79300.0000","117751":"26700.0000","115333":"213000.0000","115347":"126000.0000","121063":"165000.0000","120240":"228000.0000","116707":"21200.0000"},{"Metabolite":"5-OXO-L-PROLINE","121079":"12900000.0000","121095":"24800000.0000","121089":"17900000.0000","120257":"32600000.0000","114300":"18500000.0000","121087":"14500000.0000","121091":"23500000.0000","117323":"39600000.0000","115165":"12000000.0000","114647":"33800000.0000","121364":"26600000.0000","121358":"11800000.0000","114291":"35800000.0000","118601":"23900000.0000","116709":"40600000.0000","116736":"34400000.0000","120237":"19500000.0000","115342":"11800000.0000","117751":"13800000.0000","115333":"35800000.0000","115347":"25800000.0000","121063":"27400000.0000","120240":"30800000.0000","116707":"24000000.0000"},{"Metabolite":"6-PHOSPHOGLUCONIC ACID","121079":"869000.0000","121095":"5380000.0000","121089":"3010000.0000","120257":"3850000.0000","114300":"2020000.0000","121087":"4250000.0000","121091":"3770000.0000","117323":"6110000.0000","115165":"90900.0000","114647":"427000.0000","121364":"1120000.0000","121358":"1060000.0000","114291":"4810000.0000","118601":"486000.0000","116709":"15900000.0000","116736":"3850000.0000","120237":"936000.0000","115342":"712000.0000","117751":"1100000.0000","115333":"5730000.0000","115347":"2480000.0000","121063":"3750000.0000","120240":"8960000.0000","116707":"7580000.0000"},{"Metabolite":"ADENINE","121079":"1610000.0000","121095":"2140000.0000","121089":"1950000.0000","120257":"1610000.0000","114300":"640000.0000","121087":"2400000.0000","121091":"2120000.0000","117323":"580000.0000","115165":"356000.0000","114647":"342000.0000","121364":"431000.0000","121358":"758000.0000","114291":"4760000.0000","118601":"2170000.0000","116709":"2130000.0000","116736":"3340000.0000","120237":"3190000.0000","115342":"85400.0000","117751":"2380000.0000","115333":"3320000.0000","115347":"3170000.0000","121063":"3010000.0000","120240":"2450000.0000","116707":"519000.0000"},{"Metabolite":"ADENOSINE 5'-MONOPHOSPHATE","121079":"24400000.0000","121095":"48700000.0000","121089":"18700000.0000","120257":"71900000.0000","114300":"39800000.0000","121087":"51300000.0000","121091":"44700000.0000","117323":"76600000.0000","115165":"2440000.0000","114647":"18700000.0000","121364":"49800000.0000","121358":"44100000.0000","114291":"70700000.0000","118601":"56700000.0000","116709":"65700000.0000","116736":"82000000.0000","120237":"16900000.0000","115342":"15800000.0000","117751":"25000000.0000","115333":"61800000.0000","115347":"63600000.0000","121063":"43200000.0000","120240":"59700000.0000","116707":"39100000.0000"},{"Metabolite":"ALPHA-HYDROXYISOBUTYRIC ACID","121079":"786000.0000","121095":"1990000.0000","121089":"1570000.0000","120257":"3190000.0000","114300":"2310000.0000","121087":"1170000.0000","121091":"1200000.0000","117323":"2790000.0000","115165":"179000.0000","114647":"1130000.0000","121364":"1210000.0000","121358":"804000.0000","114291":"5450000.0000","118601":"3310000.0000","116709":"3180000.0000","116736":"4540000.0000","120237":"573000.0000","115342":"504000.0000","117751":"554000.0000","115333":"4320000.0000","115347":"1640000.0000","121063":"596000.0000","120240":"1750000.0000","116707":"927000.0000"},{"Metabolite":"Ascorbic acid","121079":"9740000.0000","121095":"5800000.0000","121089":"3890000.0000","120257":"52600000.0000","114300":"10200000.0000","121087":"22500000.0000","121091":"29400000.0000","117323":"8440000.0000","115165":"2090.0000","114647":"640000.0000","121364":"10400000.0000","121358":"3680000.0000","114291":"11200000.0000","118601":"5090000.0000","116709":"93500000.0000","116736":"2990000.0000","120237":"3480.0000","115342":"3610.0000","117751":"11400000.0000","115333":"43800000.0000","115347":"8790000.0000","121063":"16000000.0000","120240":"12600000.0000","116707":"15400000.0000"},{"Metabolite":"C6H12O6-HEXOSE/KETOSE/INOSITOL","121079":"28900000.0000","121095":"39000000.0000","121089":"30400000.0000","120257":"18000000.0000","114300":"28400000.0000","121087":"82300000.0000","121091":"42700000.0000","117323":"49200000.0000","115165":"33000000.0000","114647":"21400000.0000","121364":"42700000.0000","121358":"13000000.0000","114291":"34200000.0000","118601":"27300000.0000","116709":"74400000.0000","116736":"65500000.0000","120237":"42900000.0000","115342":"37900000.0000","117751":"55600000.0000","115333":"112000000.0000","115347":"25200000.0000","121063":"24700000.0000","120240":"88100000.0000","116707":"47300000.0000"},{"Metabolite":"CITRAMALATE","121079":"31800.0000","121095":"188000.0000","121089":"37100.0000","120257":"69300.0000","114300":"8110.0000","121087":"230000.0000","121091":"60200.0000","117323":"161000.0000","115165":"8660.0000","114647":"66100.0000","121364":"15400.0000","121358":"19000.0000","114291":"130000.0000","118601":"340000.0000","116709":"1360000.0000","116736":"844000.0000","120237":"53700.0000","115342":"292000.0000","117751":"3780.0000","115333":"177000.0000","115347":"23900.0000","121063":"81200.0000","120240":"99500.0000","116707":"864000.0000"},{"Metabolite":"CITRATE","121079":"755000.0000","121095":"3260000.0000","121089":"3740000.0000","120257":"3830000.0000","114300":"3470000.0000","121087":"1610000.0000","121091":"1210000.0000","117323":"2100000.0000","115165":"589000.0000","114647":"2190000.0000","121364":"1460000.0000","121358":"2150000.0000","114291":"1290000.0000","118601":"1270000.0000","116709":"4430000.0000","116736":"2250000.0000","120237":"428000.0000","115342":"950000.0000","117751":"517000.0000","115333":"1060000.0000","115347":"3240000.0000","121063":"2210000.0000","120240":"2520000.0000","116707":"1210000.0000"},{"Metabolite":"CITRIC ACID-13C6","121079":"11200000.0000","121095":"40300000.0000","121089":"31400000.0000","120257":"20000000.0000","114300":"8770000.0000","121087":"15700000.0000","121091":"7190000.0000","117323":"11600000.0000","115165":"13600000.0000","114647":"21700000.0000","121364":"16400000.0000","121358":"8830000.0000","114291":"27400000.0000","118601":"24400000.0000","116709":"5540000.0000","116736":"35800000.0000","120237":"22200000.0000","115342":"2320000.0000","117751":"9210000.0000","115333":"12000000.0000","115347":"62000000.0000","121063":"10900000.0000","120240":"50200000.0000","116707":"30700000.0000"},{"Metabolite":"CMP","121079":"1140000.0000","121095":"1730000.0000","121089":"1100000.0000","120257":"2970000.0000","114300":"1500000.0000","121087":"1940000.0000","121091":"1470000.0000","117323":"2310000.0000","115165":"188000.0000","114647":"1080000.0000","121364":"2000000.0000","121358":"1400000.0000","114291":"2240000.0000","118601":"1900000.0000","116709":"3050000.0000","116736":"1710000.0000","120237":"442000.0000","115342":"693000.0000","117751":"834000.0000","115333":"1150000.0000","115347":"2730000.0000","121063":"1580000.0000","120240":"1770000.0000","116707":"1500000.0000"},{"Metabolite":"CREATINE","121079":"715000.0000","121095":"913000.0000","121089":"1450000.0000","120257":"369000.0000","114300":"95800.0000","121087":"765000.0000","121091":"3140000.0000","117323":"2650000.0000","115165":"383000.0000","114647":"452000.0000","121364":"859000.0000","121358":"636000.0000","114291":"1790000.0000","118601":"393000.0000","116709":"1340000.0000","116736":"1280000.0000","120237":"510000.0000","115342":"67900.0000","117751":"309000.0000","115333":"524000.0000","115347":"3240000.0000","121063":"554000.0000","120240":"475000.0000","116707":"133000.0000"},{"Metabolite":"D-(+)-RAFFINOSE","121079":"827000.0000","121095":"4770000.0000","121089":"5870000.0000","120257":"3610000.0000","114300":"3990000.0000","121087":"3230000.0000","121091":"3740000.0000","117323":"2500000.0000","115165":"3950000.0000","114647":"8190000.0000","121364":"2710000.0000","121358":"2140000.0000","114291":"5650000.0000","118601":"4710000.0000","116709":"2460000.0000","116736":"3230000.0000","120237":"3920000.0000","115342":"5510000.0000","117751":"1570000.0000","115333":"4500000.0000","115347":"3420000.0000","121063":"5800000.0000","120240":"3690000.0000","116707":"4210000.0000"},{"Metabolite":"D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID","121079":"724000.0000","121095":"978000.0000","121089":"122000.0000","120257":"306000.0000","114300":"1150000.0000","121087":"3530000.0000","121091":"985000.0000","117323":"2450000.0000","115165":"263000.0000","114647":"526000.0000","121364":"3600000.0000","121358":"300000.0000","114291":"467000.0000","118601":"696000.0000","116709":"3460000.0000","116736":"4590000.0000","120237":"2240000.0000","115342":"620000.0000","117751":"2050000.0000","115333":"4030000.0000","115347":"4120000.0000","121063":"132000.0000","120240":"2770000.0000","116707":"695000.0000"},{"Metabolite":"DIHYDROXYACETONE PHOSPHATE","121079":"3670000.0000","121095":"7760000.0000","121089":"2590000.0000","120257":"4900000.0000","114300":"5050000.0000","121087":"4260000.0000","121091":"8000000.0000","117323":"3620000.0000","115165":"1060000.0000","114647":"6810000.0000","121364":"4840000.0000","121358":"615000.0000","114291":"5010000.0000","118601":"4820000.0000","116709":"12800000.0000","116736":"2660000.0000","120237":"2180000.0000","115342":"9130000.0000","117751":"4600000.0000","115333":"5190000.0000","115347":"815000.0000","121063":"9580000.0000","120240":"6170000.0000","116707":"8460000.0000"},{"Metabolite":"D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE","121079":"3800000.0000","121095":"10500000.0000","121089":"6180000.0000","120257":"8900000.0000","114300":"5130000.0000","121087":"7670000.0000","121091":"8580000.0000","117323":"7300000.0000","115165":"6100000.0000","114647":"7930000.0000","121364":"8120000.0000","121358":"3000000.0000","114291":"15300000.0000","118601":"7650000.0000","116709":"10500000.0000","116736":"6860000.0000","120237":"6240000.0000","115342":"8880000.0000","117751":"4440000.0000","115333":"6560000.0000","115347":"5620000.0000","121063":"10300000.0000","120240":"10300000.0000","116707":"12000000.0000"},{"Metabolite":"D-SACCHARIC ACID","121079":"1280000.0000","121095":"1980000.0000","121089":"1680000.0000","120257":"3650000.0000","114300":"700000.0000","121087":"4150000.0000","121091":"1550000.0000","117323":"2320000.0000","115165":"51000.0000","114647":"633000.0000","121364":"2470000.0000","121358":"135000.0000","114291":"6010000.0000","118601":"2910000.0000","116709":"5770000.0000","116736":"6610000.0000","120237":"103000.0000","115342":"486000.0000","117751":"413000.0000","115333":"2890000.0000","115347":"3330000.0000","121063":"2990000.0000","120240":"5950000.0000","116707":"1990000.0000"},{"Metabolite":"ETHYLMALONIC ACID","121079":"17600.0000","121095":"163000.0000","121089":"146000.0000","120257":"153000.0000","114300":"39700.0000","121087":"85500.0000","121091":"162000.0000","117323":"101000.0000","115165":"5450.0000","114647":"98400.0000","121364":"66600.0000","121358":"29600.0000","114291":"73400.0000","118601":"2920000.0000","116709":"924000.0000","116736":"854000.0000","120237":"76800.0000","115342":"50400.0000","117751":"11900.0000","115333":"145000.0000","115347":"23100.0000","121063":"173000.0000","120240":"154000.0000","116707":"17300.0000"},{"Metabolite":"Fructose 1,6-bisphosphate","121079":"1890000.0000","121095":"6710000.0000","121089":"1000000.0000","120257":"1720000.0000","114300":"2670000.0000","121087":"1140000.0000","121091":"1910000.0000","117323":"1920000.0000","115165":"520000.0000","114647":"5540000.0000","121364":"2370000.0000","121358":"1530000.0000","114291":"1340000.0000","118601":"2450000.0000","116709":"4430000.0000","116736":"105000.0000","120237":"233000.0000","115342":"3320000.0000","117751":"1370000.0000","115333":"1410000.0000","115347":"468000.0000","121063":"3960000.0000","120240":"225000.0000","116707":"4230000.0000"},{"Metabolite":"FUMARATE","121079":"1460000.0000","121095":"4060000.0000","121089":"3040000.0000","120257":"4420000.0000","114300":"4500000.0000","121087":"3150000.0000","121091":"4880000.0000","117323":"5860000.0000","115165":"518000.0000","114647":"1500000.0000","121364":"2340000.0000","121358":"1820000.0000","114291":"5310000.0000","118601":"2470000.0000","116709":"8930000.0000","116736":"3230000.0000","120237":"1570000.0000","115342":"2980000.0000","117751":"1960000.0000","115333":"8300000.0000","115347":"2080000.0000","121063":"3270000.0000","120240":"4100000.0000","116707":"5290000.0000"},{"Metabolite":"GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE","121079":"28200000.0000","121095":"39300000.0000","121089":"39800000.0000","120257":"31400000.0000","114300":"70000000.0000","121087":"54800000.0000","121091":"47100000.0000","117323":"31500000.0000","115165":"14300000.0000","114647":"108000000.0000","121364":"56400000.0000","121358":"17300000.0000","114291":"101000000.0000","118601":"25800000.0000","116709":"99600000.0000","116736":"103000000.0000","120237":"36700000.0000","115342":"78900000.0000","117751":"44000000.0000","115333":"76000000.0000","115347":"91200000.0000","121063":"41400000.0000","120240":"46800000.0000","116707":"50000000.0000"},{"Metabolite":"GLUCOSE/FRUCTOSE [M+Cl]-","121079":"1260000.0000","121095":"2330000.0000","121089":"1930000.0000","120257":"997000.0000","114300":"1320000.0000","121087":"4000000.0000","121091":"2580000.0000","117323":"3240000.0000","115165":"3300000.0000","114647":"1190000.0000","121364":"1990000.0000","121358":"733000.0000","114291":"1510000.0000","118601":"1820000.0000","116709":"3030000.0000","116736":"3900000.0000","120237":"2430000.0000","115342":"2390000.0000","117751":"2560000.0000","115333":"5010000.0000","115347":"1180000.0000","121063":"1150000.0000","120240":"5000000.0000","116707":"2840000.0000"},{"Metabolite":"GLUTARATE","121079":"5960.0000","121095":"311000.0000","121089":"64800.0000","120257":"216000.0000","114300":"165000.0000","121087":"73100.0000","121091":"105000.0000","117323":"111000.0000","115165":"21800.0000","114647":"184000.0000","121364":"31500.0000","121358":"72900.0000","114291":"613000.0000","118601":"59200.0000","116709":"1120000.0000","116736":"158000.0000","120237":"72400.0000","115342":"15700.0000","117751":"10300.0000","115333":"232000.0000","115347":"243000.0000","121063":"104000.0000","120240":"158000.0000","116707":"73200.0000"},{"Metabolite":"GLUTATHIONE","121079":"24800000.0000","121095":"18200000.0000","121089":"45200000.0000","120257":"15200000.0000","114300":"47800000.0000","121087":"112000000.0000","121091":"110000000.0000","117323":"32900000.0000","115165":"2880000.0000","114647":"23700000.0000","121364":"57300000.0000","121358":"23200000.0000","114291":"85400000.0000","118601":"40100000.0000","116709":"40200000.0000","116736":"21900000.0000","120237":"4360000.0000","115342":"8940000.0000","117751":"29100000.0000","115333":"26400000.0000","115347":"39000000.0000","121063":"29500000.0000","120240":"15300000.0000","116707":"19300000.0000"},{"Metabolite":"Glyceraldehyde","121079":"6340000.0000","121095":"10200000.0000","121089":"8150000.0000","120257":"5200000.0000","114300":"6640000.0000","121087":"17900000.0000","121091":"11300000.0000","117323":"12700000.0000","115165":"9070000.0000","114647":"6580000.0000","121364":"9730000.0000","121358":"3600000.0000","114291":"9230000.0000","118601":"7460000.0000","116709":"16800000.0000","116736":"16000000.0000","120237":"10700000.0000","115342":"8840000.0000","117751":"11000000.0000","115333":"23500000.0000","115347":"6800000.0000","121063":"6840000.0000","120240":"20800000.0000","116707":"11500000.0000"},{"Metabolite":"GLYCERALDEHYDE/LACTATE","121079":"35500000.0000","121095":"87800000.0000","121089":"64600000.0000","120257":"106000000.0000","114300":"31500000.0000","121087":"60100000.0000","121091":"79100000.0000","117323":"114000000.0000","115165":"36800000.0000","114647":"62200000.0000","121364":"90300000.0000","121358":"25500000.0000","114291":"81000000.0000","118601":"62100000.0000","116709":"147000000.0000","116736":"78500000.0000","120237":"68700000.0000","115342":"65600000.0000","117751":"63100000.0000","115333":"106000000.0000","115347":"47000000.0000","121063":"88200000.0000","120240":"113000000.0000","116707":"117000000.0000"},{"Metabolite":"GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE","121079":"63700000.0000","121095":"95100000.0000","121089":"54400000.0000","120257":"135000000.0000","114300":"80500000.0000","121087":"149000000.0000","121091":"120000000.0000","117323":"127000000.0000","115165":"28700000.0000","114647":"35000000.0000","121364":"85100000.0000","121358":"38600000.0000","114291":"150000000.0000","118601":"73400000.0000","116709":"212000000.0000","116736":"159000000.0000","120237":"63600000.0000","115342":"73000000.0000","117751":"53400000.0000","115333":"134000000.0000","115347":"68700000.0000","121063":"98500000.0000","120240":"166000000.0000","116707":"173000000.0000"},{"Metabolite":"Guanosine","121079":"909000.0000","121095":"2710000.0000","121089":"1390000.0000","120257":"2210000.0000","114300":"1120000.0000","121087":"1020000.0000","121091":"2160000.0000","117323":"1240000.0000","115165":"673000.0000","114647":"1770000.0000","121364":"1570000.0000","121358":"372000.0000","114291":"4110000.0000","118601":"1920000.0000","116709":"1760000.0000","116736":"1900000.0000","120237":"1130000.0000","115342":"770000.0000","117751":"832000.0000","115333":"2070000.0000","115347":"2520000.0000","121063":"3260000.0000","120240":"1280000.0000","116707":"1940000.0000"},{"Metabolite":"HEXOSE ALCOHOL","121079":"9600000.0000","121095":"10800000.0000","121089":"7570000.0000","120257":"41200.0000","114300":"6470000.0000","121087":"8680000.0000","121091":"14900000.0000","117323":"158000.0000","115165":"311000.0000","114647":"8500000.0000","121364":"10800000.0000","121358":"7380000.0000","114291":"206000.0000","118601":"479000.0000","116709":"29100000.0000","116736":"452000.0000","120237":"10700000.0000","115342":"257000.0000","117751":"7810000.0000","115333":"743000.0000","115347":"7590000.0000","121063":"8310000.0000","120240":"527000.0000","116707":"11800000.0000"},{"Metabolite":"HYPOXANTHINE","121079":"19800000.0000","121095":"62200000.0000","121089":"34300000.0000","120257":"52900000.0000","114300":"22900000.0000","121087":"37700000.0000","121091":"40700000.0000","117323":"46200000.0000","115165":"20900000.0000","114647":"35600000.0000","121364":"40800000.0000","121358":"8940000.0000","114291":"45400000.0000","118601":"41000000.0000","116709":"71300000.0000","116736":"49000000.0000","120237":"39300000.0000","115342":"29100000.0000","117751":"25700000.0000","115333":"59000000.0000","115347":"34000000.0000","121063":"33400000.0000","120240":"47500000.0000","116707":"60600000.0000"},{"Metabolite":"INOSINE","121079":"24000000.0000","121095":"85300000.0000","121089":"75000000.0000","120257":"74000000.0000","114300":"33400000.0000","121087":"48100000.0000","121091":"57500000.0000","117323":"62300000.0000","115165":"38800000.0000","114647":"63700000.0000","121364":"60800000.0000","121358":"15000000.0000","114291":"89500000.0000","118601":"73400000.0000","116709":"63200000.0000","116736":"70500000.0000","120237":"64900000.0000","115342":"51400000.0000","117751":"38700000.0000","115333":"60800000.0000","115347":"57700000.0000","121063":"91500000.0000","120240":"60900000.0000","116707":"70700000.0000"},{"Metabolite":"L-GLUTAMIC ACID","121079":"77600000.0000","121095":"51000000.0000","121089":"31200000.0000","120257":"50400000.0000","114300":"51500000.0000","121087":"114000000.0000","121091":"54800000.0000","117323":"109000000.0000","115165":"15000000.0000","114647":"21000000.0000","121364":"119000000.0000","121358":"46600000.0000","114291":"56100000.0000","118601":"33400000.0000","116709":"170000000.0000","116736":"137000000.0000","120237":"28500000.0000","115342":"30300000.0000","117751":"79000000.0000","115333":"150000000.0000","115347":"78600000.0000","121063":"33200000.0000","120240":"92300000.0000","116707":"55900000.0000"},{"Metabolite":"L-GLUTAMINE","121079":"15300000.0000","121095":"19100000.0000","121089":"19300000.0000","120257":"17900000.0000","114300":"12800000.0000","121087":"44600000.0000","121091":"36300000.0000","117323":"37000000.0000","115165":"10700000.0000","114647":"18600000.0000","121364":"28300000.0000","121358":"10800000.0000","114291":"12300000.0000","118601":"27700000.0000","116709":"60800000.0000","116736":"46400000.0000","120237":"16700000.0000","115342":"6660000.0000","117751":"22200000.0000","115333":"46500000.0000","115347":"25900000.0000","121063":"16000000.0000","120240":"46200000.0000","116707":"19000000.0000"},{"Metabolite":"MALATE","121079":"45600000.0000","121095":"103000000.0000","121089":"83100000.0000","120257":"80800000.0000","114300":"75300000.0000","121087":"73000000.0000","121091":"110000000.0000","117323":"130000000.0000","115165":"19400000.0000","114647":"37400000.0000","121364":"60600000.0000","121358":"56000000.0000","114291":"88700000.0000","118601":"44100000.0000","116709":"139000000.0000","116736":"84800000.0000","120237":"53700000.0000","115342":"44700000.0000","117751":"52800000.0000","115333":"122000000.0000","115347":"73500000.0000","121063":"84400000.0000","120240":"103000000.0000","116707":"90200000.0000"},{"Metabolite":"Mono-(2-Ethylhexyl) Phthalate Dimer","121079":"3950.0000","121095":"22800.0000","121089":"5320.0000","120257":"7360.0000","114300":"10800.0000","121087":"9390.0000","121091":"35600.0000","117323":"11300.0000","115165":"8990.0000","114647":"345000.0000","121364":"6770.0000","121358":"20700.0000","114291":"8170.0000","118601":"113000.0000","116709":"15500.0000","116736":"22200.0000","120237":"2680000.0000","115342":"14900.0000","117751":"6610.0000","115333":"49500.0000","115347":"29900.0000","121063":"78300.0000","120240":"20500.0000","116707":"39300.0000"},{"Metabolite":"N-ACETYL-DL-GLUTAMIC ACID","121079":"3150000.0000","121095":"15000000.0000","121089":"1330000.0000","120257":"3390000.0000","114300":"2670000.0000","121087":"6290000.0000","121091":"3920000.0000","117323":"8190000.0000","115165":"120000.0000","114647":"3650000.0000","121364":"5770000.0000","121358":"3740000.0000","114291":"655000.0000","118601":"6100000.0000","116709":"9000000.0000","116736":"4250000.0000","120237":"2160000.0000","115342":"728000.0000","117751":"2320000.0000","115333":"5990000.0000","115347":"7090000.0000","121063":"961000.0000","120240":"4680000.0000","116707":"1460000.0000"},{"Metabolite":"N-ACETYL-L-ASPARTIC ACID","121079":"885000.0000","121095":"1300000.0000","121089":"3380000.0000","120257":"3140000.0000","114300":"1820000.0000","121087":"2560000.0000","121091":"3990000.0000","117323":"1290000.0000","115165":"168000.0000","114647":"1540000.0000","121364":"3210000.0000","121358":"557000.0000","114291":"5520000.0000","118601":"5570000.0000","116709":"2560000.0000","116736":"1240000.0000","120237":"314000.0000","115342":"642000.0000","117751":"681000.0000","115333":"2090000.0000","115347":"2580000.0000","121063":"4880000.0000","120240":"1050000.0000","116707":"1530000.0000"},{"Metabolite":"N-ACETYLNEURAMINATE","121079":"2330000.0000","121095":"4370000.0000","121089":"5770000.0000","120257":"5250000.0000","114300":"4180000.0000","121087":"3750000.0000","121091":"7170000.0000","117323":"6860000.0000","115165":"654000.0000","114647":"3840000.0000","121364":"5320000.0000","121358":"2560000.0000","114291":"5530000.0000","118601":"3560000.0000","116709":"5370000.0000","116736":"7610000.0000","120237":"1860000.0000","115342":"1260000.0000","117751":"3020000.0000","115333":"4220000.0000","115347":"13300000.0000","121063":"5250000.0000","120240":"2520000.0000","116707":"3150000.0000"},{"Metabolite":"NICOTINAMIDE","121079":"118000.0000","121095":"563000.0000","121089":"66800.0000","120257":"586000.0000","114300":"111000.0000","121087":"116000.0000","121091":"119000.0000","117323":"545000.0000","115165":"48300.0000","114647":"229000.0000","121364":"365000.0000","121358":"49700.0000","114291":"223000.0000","118601":"316000.0000","116709":"588000.0000","116736":"112000.0000","120237":"136000.0000","115342":"214000.0000","117751":"265000.0000","115333":"422000.0000","115347":"155000.0000","121063":"300000.0000","120240":"424000.0000","116707":"639000.0000"},{"Metabolite":"O-PHOSPHOSERINE","121079":"452000.0000","121095":"6670.0000","121089":"","120257":"7590.0000","114300":"","121087":"75400.0000","121091":"4280.0000","117323":"380000.0000","115165":"2820.0000","114647":"41600.0000","121364":"3090000.0000","121358":"267000.0000","114291":"719000.0000","118601":"13300.0000","116709":"15300.0000","116736":"134000.0000","120237":"19000.0000","115342":"","117751":"6840.0000","115333":"8110.0000","115347":"3790000.0000","121063":"","120240":"59600.0000","116707":"9860.0000"},{"Metabolite":"Salicylic Acid-D4","121079":"2100000.0000","121095":"7830000.0000","121089":"7030000.0000","120257":"3400000.0000","114300":"1520000.0000","121087":"2280000.0000","121091":"2510000.0000","117323":"2480000.0000","115165":"2070000.0000","114647":"5380000.0000","121364":"2250000.0000","121358":"1400000.0000","114291":"5220000.0000","118601":"4690000.0000","116709":"899000.0000","116736":"5820000.0000","120237":"6060000.0000","115342":"606000.0000","117751":"2040000.0000","115333":"3100000.0000","115347":"11800000.0000","121063":"2780000.0000","120240":"6730000.0000","116707":"4350000.0000"},{"Metabolite":"SUCCINATE","121079":"19800000.0000","121095":"50600000.0000","121089":"31600000.0000","120257":"56400000.0000","114300":"35600000.0000","121087":"39400000.0000","121091":"49600000.0000","117323":"62100000.0000","115165":"7670000.0000","114647":"16200000.0000","121364":"44300000.0000","121358":"18700000.0000","114291":"55200000.0000","118601":"26500000.0000","116709":"112000000.0000","116736":"62500000.0000","120237":"21300000.0000","115342":"29400000.0000","117751":"27500000.0000","115333":"96000000.0000","115347":"31100000.0000","121063":"30500000.0000","120240":"54700000.0000","116707":"45900000.0000"},{"Metabolite":"SUCCINIC ACID-13C4","121079":"654000.0000","121095":"2380000.0000","121089":"2490000.0000","120257":"1070000.0000","114300":"304000.0000","121087":"670000.0000","121091":"763000.0000","117323":"749000.0000","115165":"683000.0000","114647":"1690000.0000","121364":"702000.0000","121358":"428000.0000","114291":"1680000.0000","118601":"1570000.0000","116709":"78200.0000","116736":"1820000.0000","120237":"2100000.0000","115342":"66300.0000","117751":"268000.0000","115333":"899000.0000","115347":"3720000.0000","121063":"991000.0000","120240":"2190000.0000","116707":"1400000.0000"},{"Metabolite":"Succinic-2,2,3,3-D4 Acid","121079":"2940000.0000","121095":"10100000.0000","121089":"10200000.0000","120257":"4670000.0000","114300":"1930000.0000","121087":"3270000.0000","121091":"3440000.0000","117323":"3270000.0000","115165":"3030000.0000","114647":"7270000.0000","121364":"3170000.0000","121358":"2060000.0000","114291":"7130000.0000","118601":"6630000.0000","116709":"1100000.0000","116736":"8050000.0000","120237":"8810000.0000","115342":"776000.0000","117751":"2920000.0000","115333":"4300000.0000","115347":"15800000.0000","121063":"4140000.0000","120240":"9280000.0000","116707":"6280000.0000"},{"Metabolite":"TARTARIC ACID","121079":"16700.0000","121095":"353000.0000","121089":"237000.0000","120257":"399000.0000","114300":"229000.0000","121087":"118000.0000","121091":"100000.0000","117323":"37800.0000","115165":"23400.0000","114647":"140000.0000","121364":"37400.0000","121358":"20500.0000","114291":"191000.0000","118601":"351000.0000","116709":"70100.0000","116736":"2300000.0000","120237":"29300.0000","115342":"37100.0000","117751":"18000.0000","115333":"28200.0000","115347":"17300.0000","121063":"800000.0000","120240":"42600.0000","116707":"272000.0000"},{"Metabolite":"TAURINE","121079":"39600000.0000","121095":"66500000.0000","121089":"55200000.0000","120257":"72600000.0000","114300":"47200000.0000","121087":"54600000.0000","121091":"60800000.0000","117323":"53700000.0000","115165":"13800000.0000","114647":"56000000.0000","121364":"98000000.0000","121358":"26000000.0000","114291":"67900000.0000","118601":"39800000.0000","116709":"78300000.0000","116736":"61300000.0000","120237":"39900000.0000","115342":"39700000.0000","117751":"80300000.0000","115333":"95700000.0000","115347":"86900000.0000","121063":"93700000.0000","120240":"83800000.0000","116707":"62900000.0000"},{"Metabolite":"THREONINE/HOMOSERINE","121079":"1410000.0000","121095":"1820000.0000","121089":"1270000.0000","120257":"4820000.0000","114300":"1440000.0000","121087":"4110000.0000","121091":"4870000.0000","117323":"6190000.0000","115165":"1160000.0000","114647":"2800000.0000","121364":"3070000.0000","121358":"164000.0000","114291":"2850000.0000","118601":"1500000.0000","116709":"1540000.0000","116736":"5560000.0000","120237":"4090000.0000","115342":"995000.0000","117751":"4230000.0000","115333":"6680000.0000","115347":"2090000.0000","121063":"2090000.0000","120240":"7700000.0000","116707":"3010000.0000"},{"Metabolite":"Tryptophan-2,3,3-D3","121079":"1500000.0000","121095":"6550000.0000","121089":"5950000.0000","120257":"2700000.0000","114300":"1000000.0000","121087":"1740000.0000","121091":"1990000.0000","117323":"1930000.0000","115165":"1610000.0000","114647":"4170000.0000","121364":"1640000.0000","121358":"1090000.0000","114291":"4400000.0000","118601":"3830000.0000","116709":"671000.0000","116736":"4890000.0000","120237":"4870000.0000","115342":"445000.0000","117751":"1530000.0000","115333":"2460000.0000","115347":"10700000.0000","121063":"2230000.0000","120240":"5890000.0000","116707":"3230000.0000"},{"Metabolite":"URACIL","121079":"135000.0000","121095":"641000.0000","121089":"296000.0000","120257":"508000.0000","114300":"49600.0000","121087":"363000.0000","121091":"408000.0000","117323":"231000.0000","115165":"397000.0000","114647":"176000.0000","121364":"535000.0000","121358":"102000.0000","114291":"729000.0000","118601":"401000.0000","116709":"452000.0000","116736":"483000.0000","120237":"746000.0000","115342":"383000.0000","117751":"408000.0000","115333":"938000.0000","115347":"508000.0000","121063":"751000.0000","120240":"486000.0000","116707":"367000.0000"},{"Metabolite":"URATE","121079":"1480000.0000","121095":"1870000.0000","121089":"3620000.0000","120257":"16500000.0000","114300":"2210000.0000","121087":"6920000.0000","121091":"8670000.0000","117323":"6540000.0000","115165":"3750000.0000","114647":"2980000.0000","121364":"5230000.0000","121358":"1370000.0000","114291":"16600000.0000","118601":"4510000.0000","116709":"8910000.0000","116736":"3900000.0000","120237":"4070000.0000","115342":"6170000.0000","117751":"6610000.0000","115333":"25200000.0000","115347":"2010000.0000","121063":"13600000.0000","120240":"18300000.0000","116707":"18000000.0000"},{"Metabolite":"URIDINE","121079":"4480000.0000","121095":"14000000.0000","121089":"5370000.0000","120257":"9310000.0000","114300":"3840000.0000","121087":"3260000.0000","121091":"7060000.0000","117323":"10400000.0000","115165":"4170000.0000","114647":"9110000.0000","121364":"7270000.0000","121358":"1240000.0000","114291":"11800000.0000","118601":"7290000.0000","116709":"7550000.0000","116736":"5180000.0000","120237":"7430000.0000","115342":"3500000.0000","117751":"5140000.0000","115333":"12400000.0000","115347":"6180000.0000","121063":"8300000.0000","120240":"10500000.0000","116707":"9780000.0000"},{"Metabolite":"XANTHINE","121079":"4170000.0000","121095":"8180000.0000","121089":"7420000.0000","120257":"18600000.0000","114300":"5980000.0000","121087":"9350000.0000","121091":"11000000.0000","117323":"10100000.0000","115165":"4640000.0000","114647":"6700000.0000","121364":"9610000.0000","121358":"1530000.0000","114291":"15400000.0000","118601":"7120000.0000","116709":"8720000.0000","116736":"10600000.0000","120237":"8480000.0000","115342":"3860000.0000","117751":"7870000.0000","115333":"22700000.0000","115347":"4590000.0000","121063":"12500000.0000","120240":"21100000.0000","116707":"15400000.0000"}],

"Metabolites":[{"Metabolite":"2-AMINOETHYL DIHYDROGEN PHOSPHATE","retention index":"0.7","quantified m/z":"","PubChem ID":"1015","KEGG ID":"","mass spectrum":"140.0114"},{"Metabolite":"2-Hydroxyhippuric acid","retention index":"7.22","quantified m/z":"","PubChem ID":"10253","KEGG ID":"","mass spectrum":"194.0453"},{"Metabolite":"3-HYDROXY-3-METHYLGLUTARATE","retention index":"3","quantified m/z":"","PubChem ID":"1662","KEGG ID":"","mass spectrum":"161.0456"},{"Metabolite":"5-OXO-L-PROLINE","retention index":"1.88","quantified m/z":"","PubChem ID":"7405","KEGG ID":"","mass spectrum":"128.035"},{"Metabolite":"6-PHOSPHOGLUCONIC ACID","retention index":"1.1","quantified m/z":"","PubChem ID":"91493","KEGG ID":"","mass spectrum":"275.0188"},{"Metabolite":"ADENINE","retention index":"1.35","quantified m/z":"","PubChem ID":"190","KEGG ID":"","mass spectrum":"134.047"},{"Metabolite":"ADENOSINE 5'-MONOPHOSPHATE","retention index":"1.78","quantified m/z":"","PubChem ID":"6083","KEGG ID":"","mass spectrum":"346.055"},{"Metabolite":"ALPHA-HYDROXYISOBUTYRIC ACID","retention index":"2.18","quantified m/z":"","PubChem ID":"11671","KEGG ID":"","mass spectrum":"103.0396"},{"Metabolite":"Ascorbic acid","retention index":"1.18","quantified m/z":"","PubChem ID":"54670067","KEGG ID":"","mass spectrum":"175.0241"},{"Metabolite":"C6H12O6-HEXOSE/KETOSE/INOSITOL","retention index":"0.73","quantified m/z":"","PubChem ID":"","KEGG ID":"","mass spectrum":"179.0555"},{"Metabolite":"CITRAMALATE","retention index":"2.32","quantified m/z":"","PubChem ID":"1081","KEGG ID":"","mass spectrum":"147.0299"},{"Metabolite":"CITRATE","retention index":"2.1","quantified m/z":"","PubChem ID":"311","KEGG ID":"","mass spectrum":"191.0192"},{"Metabolite":"CITRIC ACID-13C6","retention index":"2.1","quantified m/z":"","PubChem ID":"16217547","KEGG ID":"","mass spectrum":"197.0395"},{"Metabolite":"CMP","retention index":"1.06","quantified m/z":"","PubChem ID":"6131","KEGG ID":"","mass spectrum":"322.0451"},{"Metabolite":"CREATINE","retention index":"0.89","quantified m/z":"","PubChem ID":"586","KEGG ID":"","mass spectrum":"130.0621"},{"Metabolite":"D-(+)-RAFFINOSE","retention index":"0.99","quantified m/z":"","PubChem ID":"439242","KEGG ID":"","mass spectrum":"503.1585"},{"Metabolite":"D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID","retention index":"0.75","quantified m/z":"","PubChem ID":"","KEGG ID":"","mass spectrum":"193.0353"},{"Metabolite":"DIHYDROXYACETONE PHOSPHATE","retention index":"0.89","quantified m/z":"","PubChem ID":"668","KEGG ID":"","mass spectrum":"168.9904"},{"Metabolite":"D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE","retention index":"0.9","quantified m/z":"","PubChem ID":"","KEGG ID":"","mass spectrum":"229.0111"},{"Metabolite":"D-SACCHARIC ACID","retention index":"0.85","quantified m/z":"","PubChem ID":"33037","KEGG ID":"","mass spectrum":"209.0296"},{"Metabolite":"ETHYLMALONIC ACID","retention index":"6.07","quantified m/z":"","PubChem ID":"11756","KEGG ID":"","mass spectrum":"131.0347"},{"Metabolite":"Fructose 1,6-bisphosphate","retention index":"0.86","quantified m/z":"","PubChem ID":"10267","KEGG ID":"C00354","mass spectrum":"338.9878"},{"Metabolite":"FUMARATE","retention index":"2.27","quantified m/z":"","PubChem ID":"444972","KEGG ID":"","mass spectrum":"115.0036"},{"Metabolite":"GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE","retention index":"0.75","quantified m/z":"","PubChem ID":"","KEGG ID":"","mass spectrum":"195.0504"},{"Metabolite":"GLUCOSE/FRUCTOSE [M+Cl]-","retention index":"0.73","quantified m/z":"","PubChem ID":"","KEGG ID":"C00293","mass spectrum":"215.0323"},{"Metabolite":"GLUTARATE","retention index":"4.65","quantified m/z":"","PubChem ID":"743","KEGG ID":"","mass spectrum":"131.0347"},{"Metabolite":"GLUTATHIONE","retention index":"1.57","quantified m/z":"","PubChem ID":"124886","KEGG ID":"","mass spectrum":"306.0752"},{"Metabolite":"Glyceraldehyde","retention index":"0.73","quantified m/z":"","PubChem ID":"751","KEGG ID":"C02154","mass spectrum":"89.0237"},{"Metabolite":"GLYCERALDEHYDE/LACTATE","retention index":"1.23","quantified m/z":"","PubChem ID":"","KEGG ID":"","mass spectrum":"89.0237"},{"Metabolite":"GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE","retention index":"0.88","quantified m/z":"","PubChem ID":"","KEGG ID":"","mass spectrum":"171.0065"},{"Metabolite":"Guanosine","retention index":"6.21","quantified m/z":"","PubChem ID":"6802","KEGG ID":"","mass spectrum":"282.0835"},{"Metabolite":"HEXOSE ALCOHOL","retention index":"0.73","quantified m/z":"","PubChem ID":"","KEGG ID":"","mass spectrum":"181.0712"},{"Metabolite":"HYPOXANTHINE","retention index":"2.01","quantified m/z":"","PubChem ID":"790","KEGG ID":"","mass spectrum":"135.0306"},{"Metabolite":"INOSINE","retention index":"6.08","quantified m/z":"","PubChem ID":"6021","KEGG ID":"","mass spectrum":"267.0729"},{"Metabolite":"L-GLUTAMIC ACID","retention index":"0.74","quantified m/z":"","PubChem ID":"33032","KEGG ID":"","mass spectrum":"146.0457"},{"Metabolite":"L-GLUTAMINE","retention index":"0.72","quantified m/z":"","PubChem ID":"5961","KEGG ID":"","mass spectrum":"145.0614"},{"Metabolite":"MALATE","retention index":"1.12","quantified m/z":"","PubChem ID":"92824","KEGG ID":"","mass spectrum":"133.0139"},{"Metabolite":"Mono-(2-Ethylhexyl) Phthalate Dimer","retention index":"13.68","quantified m/z":"","PubChem ID":"20393","KEGG ID":"","mass spectrum":"540.3291"},{"Metabolite":"N-ACETYL-DL-GLUTAMIC ACID","retention index":"2.28","quantified m/z":"","PubChem ID":"185","KEGG ID":"","mass spectrum":"188.0565"},{"Metabolite":"N-ACETYL-L-ASPARTIC ACID","retention index":"1.57","quantified m/z":"","PubChem ID":"65065","KEGG ID":"","mass spectrum":"174.0404"},{"Metabolite":"N-ACETYLNEURAMINATE","retention index":"0.9","quantified m/z":"","PubChem ID":"439197","KEGG ID":"","mass spectrum":"308.0989"},{"Metabolite":"NICOTINAMIDE","retention index":"1.53","quantified m/z":"","PubChem ID":"936","KEGG ID":"","mass spectrum":"121.0407"},{"Metabolite":"O-PHOSPHOSERINE","retention index":"0.84","quantified m/z":"","PubChem ID":"106","KEGG ID":"","mass spectrum":"184.0016"},{"Metabolite":"Salicylic Acid-D4","retention index":"10.14","quantified m/z":"","PubChem ID":"46782907","KEGG ID":"","mass spectrum":"141.0494"},{"Metabolite":"SUCCINATE","retention index":"2.29","quantified m/z":"","PubChem ID":"1110","KEGG ID":"","mass spectrum":"117.0191"},{"Metabolite":"SUCCINIC ACID-13C4","retention index":"2.29","quantified m/z":"","PubChem ID":"16213533","KEGG ID":"","mass spectrum":"121.0327"},{"Metabolite":"Succinic-2,2,3,3-D4 Acid","retention index":"2.25","quantified m/z":"","PubChem ID":"","KEGG ID":"","mass spectrum":"121.0441"},{"Metabolite":"TARTARIC ACID","retention index":"1.08","quantified m/z":"","PubChem ID":"444305","KEGG ID":"","mass spectrum":"149.0087"},{"Metabolite":"TAURINE","retention index":"0.72","quantified m/z":"","PubChem ID":"1123","KEGG ID":"","mass spectrum":"124.0073"},{"Metabolite":"THREONINE/HOMOSERINE","retention index":"0.72","quantified m/z":"","PubChem ID":"","KEGG ID":"","mass spectrum":"118.0509"},{"Metabolite":"Tryptophan-2,3,3-D3","retention index":"7.6","quantified m/z":"","PubChem ID":"","KEGG ID":"","mass spectrum":"206.101"},{"Metabolite":"URACIL","retention index":"1.37","quantified m/z":"","PubChem ID":"1174","KEGG ID":"","mass spectrum":"111.0196"},{"Metabolite":"URATE","retention index":"1.85","quantified m/z":"","PubChem ID":"1175","KEGG ID":"","mass spectrum":"167.021"},{"Metabolite":"URIDINE","retention index":"2.81","quantified m/z":"","PubChem ID":"6029","KEGG ID":"","mass spectrum":"243.0622"},{"Metabolite":"XANTHINE","retention index":"2.48","quantified m/z":"","PubChem ID":"1188","KEGG ID":"","mass spectrum":"151.0258"}]
}

}