{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000420","ANALYSIS_ID":"AN000662","VERSION":"1","CREATED_ON":"July 14, 2016, 12:34 pm"},

"PROJECT":{"PROJECT_TITLE":"NIST SRM Smoker non-Smoker Urine Comparison","PROJECT_TYPE":"Comparison","PROJECT_SUMMARY":"This study is a test of the untargeted metabolomics approach to studying samples from exposure studies. The samples are NIST standard SRM 3672 for pooled urine of smokers and SRM 3673 for pooled urine of non-smokers. A broad spectrum GCMS approach was used in this study.","INSTITUTE":"RTI International","DEPARTMENT":"Discovery Sciences","LAST_NAME":"Burgess","FIRST_NAME":"Jason","ADDRESS":"3040 Cornwallis Rd, RTP, NC, 27609, USA","EMAIL":"jpb@rti.org","PHONE":"919-541-6700","FUNDING_SOURCE":"NIEHS"},

"STUDY":{"STUDY_TITLE":"NIST SRM Smoker non-Smoker Urine Comparison","STUDY_SUMMARY":"This study is a test of the untargeted metabolomics approach to studying samples from exposure studies. The samples are NIST standard SRM 3672 for pooled urine of smokers and SRM 3673 for pooled urine of non-smokers. A broad spectrum GCMS approach was used in this study.","INSTITUTE":"RTI International","DEPARTMENT":"Discovery Sciences","LAST_NAME":"Burgess","FIRST_NAME":"Jason","ADDRESS":"3040 Cornwallis Rd, RTP, NC, 27609, USA","EMAIL":"jpb@rti.org","PHONE":"919-541-6700"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"N3672-01",
"Factors":{"Group":"smoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3672-02",
"Factors":{"Group":"smoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3672-03",
"Factors":{"Group":"smoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3672-04",
"Factors":{"Group":"smoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3672-05",
"Factors":{"Group":"smoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3672-06",
"Factors":{"Group":"smoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3672-07",
"Factors":{"Group":"smoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3672-08",
"Factors":{"Group":"smoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3672-09",
"Factors":{"Group":"smoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3672-10",
"Factors":{"Group":"smoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3673-01",
"Factors":{"Group":"nonsmoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3673-02",
"Factors":{"Group":"nonsmoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3673-03",
"Factors":{"Group":"nonsmoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3673-04",
"Factors":{"Group":"nonsmoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3673-05",
"Factors":{"Group":"nonsmoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3673-06",
"Factors":{"Group":"nonsmoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3673-07",
"Factors":{"Group":"nonsmoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3673-08",
"Factors":{"Group":"nonsmoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3673-09",
"Factors":{"Group":"nonsmoker"}
},
{
"Subject ID":"-",
"Sample ID":"N3673-10",
"Factors":{"Group":"nonsmoker"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Typical Urine Collection Procedure"},

"TREATMENT":{"TREATMENT_SUMMARY":"none"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Aliquots of 200 µL human urine were mixed with 20uL of urease suspension placed on Thermomixer for 1 hour at 37°C on 1400rpm. Then added 1.7mL of methanol, vortexed for 5 minutes, centrifuged for 10 minutes on 14,000 rpm at 4°C. 1.5 mL of the supernatant was transferred to new individual 2 mL Eppendorf tubes and dried completely under nitrogen flow. Placed on vacuum centrifuge for 30 min to ensure complete dryness. Formation of methoximes by adding 10µL of 40mg/mL MeOx in pyridine to each sample. Placed onto Thermomixer for 90 min at 30⁰C. Then FAME retention index markers and MSTFA added to each sample for derivatization step. Samples returned to Thermomixer for 45 min at 70⁰C."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"GC","INSTRUMENT_NAME":"Agilent","COLUMN_NAME":"Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um)","FLOW_GRADIENT":"constant","FLOW_RATE":"1ml/min","INJECTION_TEMPERATURE":"250C","RETENTION_INDEX":"FAMES retention index C8-C30"},

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

"MS":{"INSTRUMENT_NAME":"Leco Pegasus 4D GCxGC TOF","INSTRUMENT_TYPE":"GC x GC-TOF","MS_TYPE":"EI","ION_MODE":"POSITIVE"},

"MS_METABOLITE_DATA":{
"Units":"intensity",

"Data":[{"Metabolite":"phosphate","N3672-01":"2317105","N3672-02":"1302996","N3672-03":"1053526","N3672-04":"2057265","N3672-05":"1944463","N3672-06":"2318748","N3672-07":"1322872","N3672-08":"832789","N3672-09":"1021442","N3672-10":"1652131","N3673-01":"1954750","N3673-02":"587681","N3673-03":"1727931","N3673-04":"2260909","N3673-05":"2383155","N3673-06":"1887648","N3673-07":"2233704","N3673-08":"604313","N3673-09":"2292593","N3673-10":"1510730"},{"Metabolite":"stearic acid","N3672-01":"614460","N3672-02":"371348","N3672-03":"486708","N3672-04":"515815","N3672-05":"401727","N3672-06":"449260","N3672-07":"516892","N3672-08":"337897","N3672-09":"562722","N3672-10":"560139","N3673-01":"494692","N3673-02":"454878","N3673-03":"477036","N3673-04":"381236","N3673-05":"476532","N3673-06":"464294","N3673-07":"437136","N3673-08":"292889","N3673-09":"483999","N3673-10":"430186"},{"Metabolite":"z dioctylphtalate","N3672-01":"7308","N3672-02":"6628","N3672-03":"8059","N3672-04":"7552","N3672-05":"7839","N3672-06":"8506","N3672-07":"7694","N3672-08":"5462","N3672-09":"8187","N3672-10":"7864","N3673-01":"8370","N3673-02":"7706","N3673-03":"7705","N3673-04":"6313","N3673-05":"6840","N3673-06":"7993","N3673-07":"7406","N3673-08":"5018","N3673-09":"7739","N3673-10":"6923"},{"Metabolite":"glycine","N3672-01":"50096","N3672-02":"39497","N3672-03":"46038","N3672-04":"42898","N3672-05":"48263","N3672-06":"50635","N3672-07":"42731","N3672-08":"38502","N3672-09":"41279","N3672-10":"45732","N3673-01":"16410","N3673-02":"343509","N3673-03":"127142","N3673-04":"158715","N3673-05":"245963","N3673-06":"171183","N3673-07":"131562","N3673-08":"138208","N3673-09":"165270","N3673-10":"232924"},{"Metabolite":"z mstfa artifact","N3672-01":"725507","N3672-02":"1431732","N3672-03":"1315655","N3672-04":"1953723","N3672-05":"876955","N3672-06":"1277164","N3672-07":"1508048","N3672-08":"1024305","N3672-09":"989114","N3672-10":"999681","N3673-01":"1940474","N3673-02":"83667","N3673-03":"350322","N3673-04":"150382","N3673-05":"73932","N3673-06":"349560","N3673-07":"534149","N3673-08":"102523","N3673-09":"237166","N3673-10":"70255"},{"Metabolite":"glycerol","N3672-01":"198485","N3672-02":"208678","N3672-03":"201573","N3672-04":"202478","N3672-05":"199855","N3672-06":"50387","N3672-07":"210176","N3672-08":"215577","N3672-09":"209952","N3672-10":"163330","N3673-01":"158526","N3673-02":"134451","N3673-03":"135278","N3673-04":"136033","N3673-05":"135889","N3673-06":"136689","N3673-07":"134255","N3673-08":"138437","N3673-09":"136544","N3673-10":"136595"},{"Metabolite":"hexose pertms nist","N3672-01":"386184","N3672-02":"203498","N3672-03":"611701","N3672-04":"808513","N3672-05":"1077250","N3672-06":"406505","N3672-07":"721154","N3672-08":"1698844","N3672-09":"3027016","N3672-10":"523045","N3673-01":"1500863","N3673-02":"1794184","N3673-03":"1107189","N3673-04":"1007437","N3673-05":"2703739","N3673-06":"909715","N3673-07":"1068605","N3673-08":"1966264","N3673-09":"2756506","N3673-10":"1410752"},{"Metabolite":"2-hydroxypyridine","N3672-01":"34230","N3672-02":"39384","N3672-03":"40125","N3672-04":"40939","N3672-05":"34623","N3672-06":"32065","N3672-07":"42613","N3672-08":"32647","N3672-09":"36728","N3672-10":"39695","N3673-01":"15400","N3673-02":"16654","N3673-03":"18482","N3673-04":"17908","N3673-05":"17299","N3673-06":"20270","N3673-07":"19320","N3673-08":"14688","N3673-09":"19216","N3673-10":"16556"},{"Metabolite":"oxoproline","N3672-01":"1280972","N3672-02":"1463788","N3672-03":"1583113","N3672-04":"1632079","N3672-05":"1535886","N3672-06":"1683464","N3672-07":"1654557","N3672-08":"1241263","N3672-09":"1443203","N3672-10":"1546396","N3673-01":"355178","N3673-02":"323618","N3673-03":"467420","N3673-04":"434424","N3673-05":"448577","N3673-06":"526721","N3673-07":"465201","N3673-08":"333747","N3673-09":"465081","N3673-10":"363314"},{"Metabolite":"benzoic acid","N3672-01":"92997","N3672-02":"119255","N3672-03":"120902","N3672-04":"138965","N3672-05":"113852","N3672-06":"112968","N3672-07":"112453","N3672-08":"98964","N3672-09":"142680","N3672-10":"138956","N3673-01":"312641","N3673-02":"47762","N3673-03":"64333","N3673-04":"44928","N3673-05":"49019","N3673-06":"74171","N3673-07":"102119","N3673-08":"41865","N3673-09":"66955","N3673-10":"46406"},{"Metabolite":"phthalate ester","N3672-01":"35218","N3672-02":"23686","N3672-03":"25124","N3672-04":"25586","N3672-05":"27479","N3672-06":"23537","N3672-07":"26988","N3672-08":"20753","N3672-09":"36245","N3672-10":"25418","N3673-01":"18647","N3673-02":"20602","N3673-03":"14768","N3673-04":"16436","N3673-05":"9791","N3673-06":"13617","N3673-07":"15458","N3673-08":"19934","N3673-09":"18836","N3673-10":"15851"},{"Metabolite":"citric acid","N3672-01":"1375498","N3672-02":"581854","N3672-03":"1250225","N3672-04":"1483682","N3672-05":"1123233","N3672-06":"1614676","N3672-07":"1032780","N3672-08":"711882","N3672-09":"329736","N3672-10":"847136","N3673-01":"114273","N3673-02":"1847140","N3673-03":"792363","N3673-04":"1467514","N3673-05":"2174498","N3673-06":"345052","N3673-07":"298136","N3673-08":"649976","N3673-09":"522866","N3673-10":"1953993"},{"Metabolite":"oleic acid","N3672-01":"419","N3672-02":"275","N3672-03":"399","N3672-04":"501","N3672-05":"294","N3672-06":"371","N3672-07":"355","N3672-08":"239","N3672-09":"279","N3672-10":"306","N3673-01":"286","N3673-02":"376","N3673-03":"294","N3673-04":"208","N3673-05":"345","N3673-06":"248","N3673-07":"276","N3673-08":"210","N3673-09":"279","N3673-10":"374"},{"Metabolite":"myristic acid","N3672-01":"3880","N3672-02":"3528","N3672-03":"4648","N3672-04":"4360","N3672-05":"4287","N3672-06":"4783","N3672-07":"4417","N3672-08":"2872","N3672-09":"3612","N3672-10":"4087","N3673-01":"2256","N3673-02":"1625","N3673-03":"2130","N3673-04":"2018","N3673-05":"1993","N3673-06":"2604","N3673-07":"2219","N3673-08":"1371","N3673-09":"2322","N3673-10":"1663"},{"Metabolite":"pelargonic acid","N3672-01":"3692","N3672-02":"3642","N3672-03":"3920","N3672-04":"3689","N3672-05":"3847","N3672-06":"3673","N3672-07":"3303","N3672-08":"3237","N3672-09":"3951","N3672-10":"3969","N3673-01":"2927","N3673-02":"3753","N3673-03":"3208","N3673-04":"3004","N3673-05":"3525","N3673-06":"3859","N3673-07":"2928","N3673-08":"2821","N3673-09":"3432","N3673-10":"3045"},{"Metabolite":"2-hydroxybutanoic acid","N3672-01":"12403","N3672-02":"13153","N3672-03":"15772","N3672-04":"15193","N3672-05":"14487","N3672-06":"15875","N3672-07":"14886","N3672-08":"12567","N3672-09":"12989","N3672-10":"12545","N3673-01":"13885","N3673-02":"12173","N3673-03":"16825","N3673-04":"16948","N3673-05":"15116","N3673-06":"19066","N3673-07":"17702","N3673-08":"13546","N3673-09":"18029","N3673-10":"13743"},{"Metabolite":"arachidiic acid","N3672-01":"5541","N3672-02":"3114","N3672-03":"2391","N3672-04":"3540","N3672-05":"1373","N3672-06":"3929","N3672-07":"2484","N3672-08":"2551","N3672-09":"2873","N3672-10":"3464","N3673-01":"3325","N3673-02":"1363","N3673-03":"3279","N3673-04":"2564","N3673-05":"2948","N3673-06":"2355","N3673-07":"1458","N3673-08":"1874","N3673-09":"3011","N3673-10":"2963"},{"Metabolite":"methyltetrahydrophenanthrenone2 nist","N3672-01":"7243","N3672-02":"4044","N3672-03":"5263","N3672-04":"6077","N3672-05":"4620","N3672-06":"4143","N3672-07":"8082","N3672-08":"4155","N3672-09":"11342","N3672-10":"5453","N3673-01":"2470","N3673-02":"5353","N3673-03":"4277","N3673-04":"3793","N3673-05":"4436","N3673-06":"5047","N3673-07":"5246","N3673-08":"4837","N3673-09":"5437","N3673-10":"6309"},{"Metabolite":"phthalic acid","N3672-01":"18851","N3672-02":"635654","N3672-03":"20971","N3672-04":"23969","N3672-05":"16708","N3672-06":"22729","N3672-07":"23058","N3672-08":"21672","N3672-09":"623348","N3672-10":"19931","N3673-01":"93135","N3673-02":"17902","N3673-03":"13900","N3673-04":"103051","N3673-05":"15960","N3673-06":"117841","N3673-07":"12934","N3673-08":"76937","N3673-09":"107326","N3673-10":"89636"},{"Metabolite":"heptadecanoic acid","N3672-01":"7792","N3672-02":"7761","N3672-03":"7367","N3672-04":"10100","N3672-05":"7610","N3672-06":"8855","N3672-07":"7306","N3672-08":"5087","N3672-09":"10447","N3672-10":"10654","N3673-01":"5596","N3673-02":"4392","N3673-03":"9853","N3673-04":"5005","N3673-05":"5089","N3673-06":"11437","N3673-07":"9184","N3673-08":"4405","N3673-09":"12654","N3673-10":"4635"},{"Metabolite":"isothreonic acid 4","N3672-01":"163319","N3672-02":"148796","N3672-03":"187466","N3672-04":"173302","N3672-05":"180000","N3672-06":"199411","N3672-07":"176335","N3672-08":"116455","N3672-09":"143002","N3672-10":"159570","N3673-01":"94373","N3673-02":"128964","N3673-03":"183230","N3673-04":"189268","N3673-05":"202346","N3673-06":"210237","N3673-07":"176377","N3673-08":"121318","N3673-09":"198854","N3673-10":"151415"},{"Metabolite":"alpha-ketoglutarate","N3672-01":"25676","N3672-02":"12697","N3672-03":"22849","N3672-04":"38999","N3672-05":"16775","N3672-06":"29646","N3672-07":"19249","N3672-08":"17758","N3672-09":"7121","N3672-10":"16598","N3673-01":"982","N3673-02":"10621","N3673-03":"3980","N3673-04":"5904","N3673-05":"11238","N3673-06":"2547","N3673-07":"1382","N3673-08":"3659","N3673-09":"2500","N3673-10":"10658"},{"Metabolite":"arabinose","N3672-01":"312587","N3672-02":"351564","N3672-03":"474422","N3672-04":"467939","N3672-05":"349274","N3672-06":"408894","N3672-07":"423037","N3672-08":"375616","N3672-09":"356078","N3672-10":"396361","N3673-01":"74779","N3673-02":"95345","N3673-03":"86238","N3673-04":"119488","N3673-05":"123193","N3673-06":"107975","N3673-07":"90735","N3673-08":"82527","N3673-09":"93688","N3673-10":"102333"},{"Metabolite":"hydroxylamine","N3672-01":"1448","N3672-02":"1418","N3672-03":"1671","N3672-04":"1703","N3672-05":"1526","N3672-06":"1698","N3672-07":"1155","N3672-08":"1335","N3672-09":"1122","N3672-10":"1424","N3673-01":"252","N3673-02":"587","N3673-03":"1046","N3673-04":"779","N3673-05":"911","N3673-06":"1331","N3673-07":"1051","N3673-08":"693","N3673-09":"1039","N3673-10":"887"},{"Metabolite":"glucose","N3672-01":"1001305","N3672-02":"1774062","N3672-03":"948265","N3672-04":"1819444","N3672-05":"569584","N3672-06":"1064598","N3672-07":"765594","N3672-08":"423462","N3672-09":"515752","N3672-10":"1017992","N3673-01":"1895395","N3673-02":"764374","N3673-03":"831752","N3673-04":"1837358","N3673-05":"1816760","N3673-06":"1569330","N3673-07":"1777395","N3673-08":"1984977","N3673-09":"1822199","N3673-10":"1996007"},{"Metabolite":"lactic acid","N3672-01":"362621","N3672-02":"408520","N3672-03":"425673","N3672-04":"446507","N3672-05":"409470","N3672-06":"483107","N3672-07":"434473","N3672-08":"422060","N3672-09":"394623","N3672-10":"412403","N3673-01":"159798","N3673-02":"198633","N3673-03":"188139","N3673-04":"194110","N3673-05":"186143","N3673-06":"357442","N3673-07":"192892","N3673-08":"185309","N3673-09":"222665","N3673-10":"232222"},{"Metabolite":"phenol","N3672-01":"18429","N3672-02":"22970","N3672-03":"23726","N3672-04":"23293","N3672-05":"20662","N3672-06":"19407","N3672-07":"27815","N3672-08":"23177","N3672-09":"26382","N3672-10":"23859","N3673-01":"10495","N3673-02":"6147","N3673-03":"8962","N3673-04":"8053","N3673-05":"6486","N3673-06":"11216","N3673-07":"10238","N3673-08":"7983","N3673-09":"9606","N3673-10":"6730"},{"Metabolite":"valine","N3672-01":"68780","N3672-02":"73128","N3672-03":"83434","N3672-04":"85562","N3672-05":"65569","N3672-06":"72518","N3672-07":"78279","N3672-08":"73098","N3672-09":"60864","N3672-10":"71612","N3673-01":"39070","N3673-02":"51506","N3673-03":"64421","N3673-04":"64894","N3673-05":"66888","N3673-06":"72797","N3673-07":"60572","N3673-08":"52171","N3673-09":"59786","N3673-10":"58821"},{"Metabolite":"caprylic acid","N3672-01":"6283","N3672-02":"6442","N3672-03":"6516","N3672-04":"2778","N3672-05":"6792","N3672-06":"6661","N3672-07":"2722","N3672-08":"5900","N3672-09":"6607","N3672-10":"6563","N3673-01":"7484","N3673-02":"8340","N3673-03":"8181","N3673-04":"8619","N3673-05":"8610","N3673-06":"7819","N3673-07":"8536","N3673-08":"8336","N3673-09":"7876","N3673-10":"8513"},{"Metabolite":"cyclohexylamine 1tms","N3672-01":"1392","N3672-02":"1608","N3672-03":"1447","N3672-04":"1695","N3672-05":"1459","N3672-06":"1514","N3672-07":"1019","N3672-08":"848","N3672-09":"1036","N3672-10":"1398","N3673-01":"933","N3673-02":"2209","N3673-03":"1792","N3673-04":"1136","N3673-05":"1193","N3673-06":"1266","N3673-07":"940","N3673-08":"1127","N3673-09":"4980","N3673-10":"1477"},{"Metabolite":"capric acid","N3672-01":"8386","N3672-02":"9200","N3672-03":"10903","N3672-04":"10781","N3672-05":"9080","N3672-06":"11155","N3672-07":"9365","N3672-08":"7933","N3672-09":"8169","N3672-10":"8388","N3673-01":"1248","N3673-02":"487","N3673-03":"539","N3673-04":"449","N3673-05":"404","N3673-06":"486","N3673-07":"483","N3673-08":"340","N3673-09":"510","N3673-10":"429"},{"Metabolite":"shikimic acid","N3672-01":"178688","N3672-02":"179191","N3672-03":"199609","N3672-04":"212453","N3672-05":"192937","N3672-06":"215037","N3672-07":"210329","N3672-08":"157253","N3672-09":"157386","N3672-10":"201194","N3673-01":"29222","N3673-02":"106158","N3673-03":"29118","N3673-04":"21473","N3673-05":"22589","N3673-06":"29529","N3673-07":"27296","N3673-08":"14784","N3673-09":"25822","N3673-10":"126904"},{"Metabolite":"salicylic acid","N3672-01":"27279","N3672-02":"30073","N3672-03":"27617","N3672-04":"30056","N3672-05":"25242","N3672-06":"26164","N3672-07":"28185","N3672-08":"27283","N3672-09":"25791","N3672-10":"28662","N3673-01":"108925","N3673-02":"91776","N3673-03":"126274","N3673-04":"120420","N3673-05":"125989","N3673-06":"147693","N3673-07":"139650","N3673-08":"95972","N3673-09":"129999","N3673-10":"101887"},{"Metabolite":"N-acetyl-L-aspartic acid 1","N3672-01":"12453","N3672-02":"13424","N3672-03":"16195","N3672-04":"17334","N3672-05":"13278","N3672-06":"14867","N3672-07":"16440","N3672-08":"12787","N3672-09":"14055","N3672-10":"15153","N3673-01":"5397","N3673-02":"4411","N3673-03":"5277","N3673-04":"5371","N3673-05":"5088","N3673-06":"6333","N3673-07":"5363","N3673-08":"4138","N3673-09":"5257","N3673-10":"4803"},{"Metabolite":"serine minor","N3672-01":"18686","N3672-02":"12228","N3672-03":"18569","N3672-04":"31495","N3672-05":"15443","N3672-06":"16261","N3672-07":"16320","N3672-08":"14224","N3672-09":"12160","N3672-10":"16135","N3673-01":"6456","N3673-02":"9530","N3673-03":"8621","N3673-04":"6210","N3673-05":"9172","N3673-06":"10746","N3673-07":"6300","N3673-08":"6490","N3673-09":"9258","N3673-10":"9305"},{"Metabolite":"glucose-6-phosphate major","N3672-01":"94","N3672-02":"54","N3672-03":"93","N3672-04":"48","N3672-05":"71","N3672-06":"83","N3672-07":"27","N3672-08":"21","N3672-09":"89","N3672-10":"4807","N3673-01":"42","N3673-02":"244","N3673-03":"188","N3673-04":"192","N3673-05":"226","N3673-06":"197","N3673-07":"113","N3673-08":"148","N3673-09":"204","N3673-10":"299"},{"Metabolite":"lysine","N3672-01":"32377","N3672-02":"29357","N3672-03":"40097","N3672-04":"39801","N3672-05":"30201","N3672-06":"38701","N3672-07":"35057","N3672-08":"28800","N3672-09":"27734","N3672-10":"30508","N3673-01":"9531","N3673-02":"78191","N3673-03":"54028","N3673-04":"62659","N3673-05":"81573","N3673-06":"48885","N3673-07":"38688","N3673-08":"55092","N3673-09":"63097","N3673-10":"68811"},{"Metabolite":"aspartate minor","N3672-01":"6385","N3672-02":"7317","N3672-03":"7528","N3672-04":"8327","N3672-05":"7384","N3672-06":"9509","N3672-07":"7476","N3672-08":"7244","N3672-09":"8179","N3672-10":"7805","N3673-01":"1417","N3673-02":"1006","N3673-03":"1206","N3673-04":"1717","N3673-05":"1013","N3673-06":"751","N3673-07":"528","N3673-08":"790","N3673-09":"674","N3673-10":"964"},{"Metabolite":"chlorogenic acid major","N3672-01":"241","N3672-02":"199","N3672-03":"278","N3672-04":"269","N3672-05":"260","N3672-06":"218","N3672-07":"284","N3672-08":"203","N3672-09":"220","N3672-10":"267","N3673-01":"80","N3673-02":"62","N3673-03":"78","N3673-04":"80","N3673-05":"72","N3673-06":"95","N3673-07":"131","N3673-08":"78","N3673-09":"135","N3673-10":"144"},{"Metabolite":"uric acid","N3672-01":"213967","N3672-02":"286485","N3672-03":"226852","N3672-04":"424057","N3672-05":"100436","N3672-06":"421970","N3672-07":"342393","N3672-08":"218940","N3672-09":"395510","N3672-10":"249618","N3673-01":"164421","N3673-02":"236147","N3673-03":"492765","N3673-04":"240367","N3673-05":"499986","N3673-06":"440470","N3673-07":"301369","N3673-08":"93313","N3673-09":"237903","N3673-10":"258147"},{"Metabolite":"serine","N3672-01":"114400","N3672-02":"106410","N3672-03":"135563","N3672-04":"99863","N3672-05":"117785","N3672-06":"133832","N3672-07":"108696","N3672-08":"84893","N3672-09":"87879","N3672-10":"103984","N3673-01":"25276","N3673-02":"118218","N3673-03":"115338","N3673-04":"138823","N3673-05":"149404","N3673-06":"164445","N3673-07":"127395","N3673-08":"97811","N3673-09":"139459","N3673-10":"136306"},{"Metabolite":"threonine","N3672-01":"47296","N3672-02":"48965","N3672-03":"60689","N3672-04":"57107","N3672-05":"42569","N3672-06":"57401","N3672-07":"50450","N3672-08":"44014","N3672-09":"41062","N3672-10":"45677","N3673-01":"10519","N3673-02":"24837","N3673-03":"29530","N3673-04":"29680","N3673-05":"28781","N3673-06":"32679","N3673-07":"25856","N3673-08":"20086","N3673-09":"28719","N3673-10":"28238"},{"Metabolite":"ribitol","N3672-01":"181088","N3672-02":"180891","N3672-03":"136921","N3672-04":"232230","N3672-05":"174386","N3672-06":"225846","N3672-07":"223656","N3672-08":"104520","N3672-09":"184228","N3672-10":"209057","N3673-01":"56302","N3673-02":"51633","N3673-03":"67402","N3673-04":"38807","N3673-05":"66456","N3673-06":"339094","N3673-07":"332354","N3673-08":"36610","N3673-09":"275652","N3673-10":"40269"},{"Metabolite":"glucose-6-phosphate minor","N3672-01":"4136","N3672-02":"4101","N3672-03":"5188","N3672-04":"5322","N3672-05":"4720","N3672-06":"5244","N3672-07":"4774","N3672-08":"52","N3672-09":"58","N3672-10":"72","N3673-01":"1379","N3673-02":"71","N3673-03":"84","N3673-04":"50","N3673-05":"1392","N3673-06":"2097","N3673-07":"46","N3673-08":"25","N3673-09":"48","N3673-10":"62"},{"Metabolite":"octadecanol","N3672-01":"481","N3672-02":"286","N3672-03":"376","N3672-04":"444","N3672-05":"283","N3672-06":"352","N3672-07":"437","N3672-08":"256","N3672-09":"297","N3672-10":"319","N3673-01":"522","N3673-02":"343","N3673-03":"393","N3673-04":"330","N3673-05":"335","N3673-06":"339","N3673-07":"317","N3673-08":"248","N3673-09":"336","N3673-10":"313"},{"Metabolite":"tyrosine","N3672-01":"242776","N3672-02":"232621","N3672-03":"289815","N3672-04":"319055","N3672-05":"239670","N3672-06":"267340","N3672-07":"285769","N3672-08":"219302","N3672-09":"210869","N3672-10":"258222","N3673-01":"119521","N3673-02":"137276","N3673-03":"195247","N3673-04":"177739","N3673-05":"196845","N3673-06":"248440","N3673-07":"214445","N3673-08":"133119","N3673-09":"185558","N3673-10":"172095"},{"Metabolite":"glyceric acid","N3672-01":"72198","N3672-02":"69051","N3672-03":"82987","N3672-04":"76748","N3672-05":"84098","N3672-06":"85611","N3672-07":"81842","N3672-08":"49456","N3672-09":"70102","N3672-10":"77990","N3673-01":"57636","N3673-02":"79777","N3673-03":"101769","N3673-04":"98279","N3673-05":"108677","N3673-06":"119132","N3673-07":"92735","N3673-08":"68258","N3673-09":"102715","N3673-10":"84365"},{"Metabolite":"fructose 2","N3672-01":"122859","N3672-02":"88537","N3672-03":"115849","N3672-04":"122387","N3672-05":"122404","N3672-06":"118147","N3672-07":"112195","N3672-08":"89926","N3672-09":"91090","N3672-10":"152778","N3673-01":"59948","N3673-02":"59551","N3673-03":"73653","N3673-04":"67940","N3673-05":"64811","N3673-06":"89808","N3673-07":"87851","N3673-08":"59497","N3673-09":"77079","N3673-10":"59959"},{"Metabolite":"fructose","N3672-01":"293057","N3672-02":"232586","N3672-03":"327091","N3672-04":"208326","N3672-05":"280531","N3672-06":"164487","N3672-07":"291528","N3672-08":"111359","N3672-09":"194046","N3672-10":"254907","N3673-01":"48051","N3673-02":"78938","N3673-03":"152276","N3673-04":"75140","N3673-05":"99694","N3673-06":"184199","N3673-07":"150710","N3673-08":"83181","N3673-09":"56253","N3673-10":"104215"},{"Metabolite":"maleimide","N3672-01":"11037","N3672-02":"11447","N3672-03":"10450","N3672-04":"14901","N3672-05":"13457","N3672-06":"12302","N3672-07":"11036","N3672-08":"10910","N3672-09":"10843","N3672-10":"12265","N3673-01":"4583","N3673-02":"4631","N3673-03":"10726","N3673-04":"8347","N3673-05":"6123","N3673-06":"15923","N3673-07":"13402","N3673-08":"10118","N3673-09":"12941","N3673-10":"5917"},{"Metabolite":"1-monopalmitin","N3672-01":"107","N3672-02":"116","N3672-03":"72","N3672-04":"94","N3672-05":"66","N3672-06":"85","N3672-07":"143","N3672-08":"50","N3672-09":"90","N3672-10":"100","N3673-01":"72","N3673-02":"108","N3673-03":"95","N3673-04":"75","N3673-05":"77","N3673-06":"92","N3673-07":"64","N3673-08":"89","N3673-09":"103","N3673-10":"79"},{"Metabolite":"leucine","N3672-01":"108186","N3672-02":"117448","N3672-03":"135786","N3672-04":"101551","N3672-05":"110857","N3672-06":"109050","N3672-07":"134854","N3672-08":"118135","N3672-09":"112660","N3672-10":"120122","N3673-01":"49129","N3673-02":"13321","N3673-03":"14423","N3673-04":"13461","N3673-05":"15772","N3673-06":"11449","N3673-07":"10397","N3673-08":"16585","N3673-09":"7045","N3673-10":"15461"},{"Metabolite":"proline","N3672-01":"19659","N3672-02":"24099","N3672-03":"25665","N3672-04":"21814","N3672-05":"24262","N3672-06":"22992","N3672-07":"25794","N3672-08":"19763","N3672-09":"21937","N3672-10":"23215","N3673-01":"9955","N3673-02":"15201","N3673-03":"21256","N3673-04":"19629","N3673-05":"18774","N3673-06":"29391","N3673-07":"22528","N3673-08":"16278","N3673-09":"26814","N3673-10":"16979"},{"Metabolite":"tryptophan","N3672-01":"137616","N3672-02":"128575","N3672-03":"167880","N3672-04":"177696","N3672-05":"132335","N3672-06":"147909","N3672-07":"155285","N3672-08":"123394","N3672-09":"120670","N3672-10":"141951","N3673-01":"58679","N3673-02":"78551","N3673-03":"97607","N3673-04":"87525","N3673-05":"97226","N3673-06":"118611","N3673-07":"105764","N3673-08":"68284","N3673-09":"101164","N3673-10":"91537"},{"Metabolite":"histidine 2","N3672-01":"474590","N3672-02":"455142","N3672-03":"603547","N3672-04":"592574","N3672-05":"454862","N3672-06":"568925","N3672-07":"517267","N3672-08":"436474","N3672-09":"411848","N3672-10":"462511","N3673-01":"109348","N3673-02":"246992","N3673-03":"304780","N3673-04":"299567","N3673-05":"316859","N3673-06":"384152","N3673-07":"346064","N3673-08":"250863","N3673-09":"306613","N3673-10":"309844"},{"Metabolite":"isoleucine","N3672-01":"25722","N3672-02":"27487","N3672-03":"30519","N3672-04":"28574","N3672-05":"24961","N3672-06":"27963","N3672-07":"29462","N3672-08":"26792","N3672-09":"23900","N3672-10":"26489","N3673-01":"12805","N3673-02":"20707","N3673-03":"27147","N3673-04":"25115","N3673-05":"25505","N3673-06":"32033","N3673-07":"27083","N3673-08":"19725","N3673-09":"27552","N3673-10":"22801"},{"Metabolite":"cystine","N3672-01":"7679","N3672-02":"3355","N3672-03":"6772","N3672-04":"6879","N3672-05":"4966","N3672-06":"8743","N3672-07":"5088","N3672-08":"4076","N3672-09":"2918","N3672-10":"4583","N3673-01":"750","N3673-02":"10377","N3673-03":"5841","N3673-04":"7051","N3673-05":"11475","N3673-06":"5878","N3673-07":"2375","N3673-08":"5031","N3673-09":"5494","N3673-10":"11459"},{"Metabolite":"glutamine 3TMS major","N3672-01":"134449","N3672-02":"136647","N3672-03":"171915","N3672-04":"164876","N3672-05":"137265","N3672-06":"175032","N3672-07":"149588","N3672-08":"156447","N3672-09":"130775","N3672-10":"126299","N3673-01":"29980","N3673-02":"71101","N3673-03":"96873","N3673-04":"93708","N3673-05":"98168","N3673-06":"109607","N3673-07":"103021","N3673-08":"71785","N3673-09":"97144","N3673-10":"79583"},{"Metabolite":"sorbitol","N3672-01":"645840","N3672-02":"652491","N3672-03":"735857","N3672-04":"756064","N3672-05":"695156","N3672-06":"739343","N3672-07":"739887","N3672-08":"622573","N3672-09":"651346","N3672-10":"711311","N3673-01":"485760","N3673-02":"402860","N3673-03":"588762","N3673-04":"372424","N3673-05":"619336","N3673-06":"675897","N3673-07":"151070","N3673-08":"283501","N3673-09":"526594","N3673-10":"429487"},{"Metabolite":"trans-4-hydroxy-L-proline minor1","N3672-01":"21998","N3672-02":"21372","N3672-03":"24683","N3672-04":"22790","N3672-05":"26004","N3672-06":"29372","N3672-07":"24485","N3672-08":"3668","N3672-09":"26768","N3672-10":"25603","N3673-01":"3413","N3673-02":"3575","N3673-03":"3125","N3673-04":"2376","N3673-05":"2836","N3673-06":"3227","N3673-07":"2749","N3673-08":"2486","N3673-09":"3210","N3673-10":"3737"},{"Metabolite":"aminomalonic acid","N3672-01":"401074","N3672-02":"393506","N3672-03":"459678","N3672-04":"424676","N3672-05":"479266","N3672-06":"555011","N3672-07":"450385","N3672-08":"294514","N3672-09":"489105","N3672-10":"487142","N3673-01":"49089","N3673-02":"45235","N3673-03":"56573","N3673-04":"81833","N3673-05":"57860","N3673-06":"44942","N3673-07":"30371","N3673-08":"34005","N3673-09":"34874","N3673-10":"54327"},{"Metabolite":"n-methylalanine","N3672-01":"21005","N3672-02":"31979","N3672-03":"24257","N3672-04":"26667","N3672-05":"18996","N3672-06":"22615","N3672-07":"24730","N3672-08":"22817","N3672-09":"16594","N3672-10":"20475","N3673-01":"10515","N3673-02":"15080","N3673-03":"19480","N3673-04":"20073","N3673-05":"21106","N3673-06":"20058","N3673-07":"16561","N3673-08":"16453","N3673-09":"17733","N3673-10":"17790"},{"Metabolite":"4-hydroxypyridine","N3672-01":"10148","N3672-02":"9193","N3672-03":"10998","N3672-04":"10864","N3672-05":"9428","N3672-06":"10028","N3672-07":"10494","N3672-08":"7655","N3672-09":"9681","N3672-10":"10937","N3673-01":"4188","N3673-02":"2754","N3673-03":"3530","N3673-04":"3071","N3673-05":"2864","N3673-06":"4110","N3673-07":"3835","N3673-08":"2467","N3673-09":"3779","N3673-10":"2917"},{"Metabolite":"pseudo-uridine","N3672-01":"968490","N3672-02":"965265","N3672-03":"1181221","N3672-04":"1240703","N3672-05":"1087392","N3672-06":"1196118","N3672-07":"1143824","N3672-08":"864552","N3672-09":"1043407","N3672-10":"1158042","N3673-01":"326026","N3673-02":"272229","N3673-03":"385979","N3673-04":"340637","N3673-05":"360104","N3673-06":"483326","N3673-07":"409686","N3673-08":"258305","N3673-09":"406841","N3673-10":"319148"},{"Metabolite":"pentadecanoic acid","N3672-01":"454","N3672-02":"408","N3672-03":"577","N3672-04":"633","N3672-05":"370","N3672-06":"547","N3672-07":"541","N3672-08":"356","N3672-09":"366","N3672-10":"500","N3673-01":"806","N3673-02":"1508","N3673-03":"1908","N3673-04":"1761","N3673-05":"1618","N3673-06":"2389","N3673-07":"1730","N3673-08":"1186","N3673-09":"1953","N3673-10":"1496"},{"Metabolite":"glycolic acid","N3672-01":"193587","N3672-02":"204306","N3672-03":"219666","N3672-04":"220609","N3672-05":"218412","N3672-06":"230630","N3672-07":"209462","N3672-08":"183306","N3672-09":"201101","N3672-10":"202936","N3673-01":"72181","N3673-02":"83586","N3673-03":"107198","N3673-04":"119092","N3673-05":"107414","N3673-06":"130516","N3673-07":"101705","N3673-08":"84430","N3673-09":"118339","N3673-10":"96536"},{"Metabolite":"behenic acid","N3672-01":"496779","N3672-02":"483826","N3672-03":"489377","N3672-04":"509274","N3672-05":"497566","N3672-06":"488089","N3672-07":"487830","N3672-08":"493619","N3672-09":"489994","N3672-10":"507390","N3673-01":"518997","N3673-02":"100452","N3673-03":"502949","N3673-04":"352565","N3673-05":"302789","N3673-06":"471221","N3673-07":"475393","N3673-08":"281490","N3673-09":"437871","N3673-10":"172815"},{"Metabolite":"isothreonic acid 2","N3672-01":"404508","N3672-02":"387598","N3672-03":"465598","N3672-04":"428226","N3672-05":"450816","N3672-06":"511358","N3672-07":"429347","N3672-08":"296351","N3672-09":"384956","N3672-10":"417517","N3673-01":"98082","N3673-02":"139029","N3673-03":"190212","N3673-04":"189594","N3673-05":"204152","N3673-06":"216544","N3673-07":"172647","N3673-08":"119924","N3673-09":"189596","N3673-10":"158511"},{"Metabolite":"xylose 2","N3672-01":"469023","N3672-02":"594425","N3672-03":"658095","N3672-04":"690571","N3672-05":"574318","N3672-06":"566736","N3672-07":"634646","N3672-08":"533958","N3672-09":"570551","N3672-10":"556300","N3673-01":"206671","N3673-02":"217308","N3673-03":"212848","N3673-04":"190133","N3673-05":"255633","N3673-06":"232437","N3673-07":"198313","N3673-08":"183783","N3673-09":"203080","N3673-10":"236180"},{"Metabolite":"succinic acid","N3672-01":"465812","N3672-02":"416061","N3672-03":"523499","N3672-04":"534610","N3672-05":"504874","N3672-06":"562302","N3672-07":"508835","N3672-08":"381230","N3672-09":"444087","N3672-10":"527324","N3673-01":"130749","N3673-02":"137660","N3673-03":"187525","N3673-04":"201339","N3673-05":"230848","N3673-06":"242509","N3673-07":"161794","N3673-08":"149501","N3673-09":"230326","N3673-10":"154939"},{"Metabolite":"n-acetyl-d-hexosamine 2","N3672-01":"9240","N3672-02":"8799","N3672-03":"10491","N3672-04":"9577","N3672-05":"10138","N3672-06":"13242","N3672-07":"9738","N3672-08":"6269","N3672-09":"8620","N3672-10":"8697","N3673-01":"4134","N3673-02":"10843","N3673-03":"10256","N3673-04":"9951","N3673-05":"11013","N3673-06":"9551","N3673-07":"5712","N3673-08":"5126","N3673-09":"10386","N3673-10":"11826"},{"Metabolite":"pantothenic acid","N3672-01":"3267","N3672-02":"3721","N3672-03":"4347","N3672-04":"4451","N3672-05":"3262","N3672-06":"4051","N3672-07":"5227","N3672-08":"4232","N3672-09":"4436","N3672-10":"3783","N3673-01":"3499","N3673-02":"3130","N3673-03":"4777","N3673-04":"4244","N3673-05":"3935","N3673-06":"38721","N3673-07":"3785","N3673-08":"1874","N3673-09":"4118","N3673-10":"3846"},{"Metabolite":"phenylacetic acid","N3672-01":"1541","N3672-02":"1323","N3672-03":"1485","N3672-04":"1300","N3672-05":"1445","N3672-06":"1245","N3672-07":"1580","N3672-08":"1384","N3672-09":"1558","N3672-10":"1356","N3673-01":"1641","N3673-02":"1023","N3673-03":"1496","N3673-04":"1157","N3673-05":"1155","N3673-06":"1344","N3673-07":"2058","N3673-08":"914","N3673-09":"1541","N3673-10":"1284"},{"Metabolite":"alanine","N3672-01":"639808","N3672-02":"713304","N3672-03":"772779","N3672-04":"740101","N3672-05":"552520","N3672-06":"670342","N3672-07":"563840","N3672-08":"676980","N3672-09":"466699","N3672-10":"534878","N3673-01":"152746","N3673-02":"348291","N3673-03":"414115","N3673-04":"488982","N3673-05":"421514","N3673-06":"444966","N3673-07":"314075","N3673-08":"334381","N3673-09":"386542","N3673-10":"406932"},{"Metabolite":"asparagine dehydrated","N3672-01":"76312","N3672-02":"77546","N3672-03":"96981","N3672-04":"90782","N3672-05":"80977","N3672-06":"100591","N3672-07":"86852","N3672-08":"69741","N3672-09":"65860","N3672-10":"82751","N3673-01":"19894","N3673-02":"22966","N3673-03":"47844","N3673-04":"41070","N3673-05":"37953","N3673-06":"53150","N3673-07":"51447","N3673-08":"28110","N3673-09":"33954","N3673-10":"27251"},{"Metabolite":"uracil","N3672-01":"28624","N3672-02":"29575","N3672-03":"33858","N3672-04":"34122","N3672-05":"30862","N3672-06":"33890","N3672-07":"33785","N3672-08":"28095","N3672-09":"31477","N3672-10":"33553","N3673-01":"23232","N3673-02":"21822","N3673-03":"27487","N3673-04":"26714","N3673-05":"29277","N3673-06":"34580","N3673-07":"28715","N3673-08":"21586","N3673-09":"29669","N3673-10":"25166"},{"Metabolite":"2-hydroxyglutaric acid","N3672-01":"27578","N3672-02":"23263","N3672-03":"28375","N3672-04":"32521","N3672-05":"26929","N3672-06":"30850","N3672-07":"28570","N3672-08":"20554","N3672-09":"22109","N3672-10":"26363","N3673-01":"4731","N3673-02":"5163","N3673-03":"9446","N3673-04":"9118","N3673-05":"9854","N3673-06":"10340","N3673-07":"8128","N3673-08":"6787","N3673-09":"9202","N3673-10":"8534"},{"Metabolite":"fumaric acid","N3672-01":"9036","N3672-02":"5330","N3672-03":"7394","N3672-04":"10170","N3672-05":"8659","N3672-06":"8749","N3672-07":"8095","N3672-08":"5893","N3672-09":"5797","N3672-10":"9084","N3673-01":"1848","N3673-02":"5842","N3673-03":"7519","N3673-04":"8211","N3673-05":"8552","N3673-06":"7024","N3673-07":"4825","N3673-08":"5249","N3673-09":"7010","N3673-10":"7387"},{"Metabolite":"methylmaleic acid","N3672-01":"5389","N3672-02":"7655","N3672-03":"7309","N3672-04":"6089","N3672-05":"7057","N3672-06":"7962","N3672-07":"5959","N3672-08":"7506","N3672-09":"6651","N3672-10":"7378","N3673-01":"2543","N3673-02":"3381","N3673-03":"3185","N3673-04":"4578","N3673-05":"5425","N3673-06":"6055","N3673-07":"5600","N3673-08":"5471","N3673-09":"5932","N3673-10":"5530"},{"Metabolite":"valine 1tms","N3672-01":"339","N3672-02":"128","N3672-03":"330","N3672-04":"413","N3672-05":"287","N3672-06":"289","N3672-07":"417","N3672-08":"196","N3672-09":"340","N3672-10":"248","N3673-01":"235","N3673-02":"281","N3673-03":"169","N3673-04":"78","N3673-05":"146","N3673-06":"461","N3673-07":"402","N3673-08":"457","N3673-09":"460","N3673-10":"265"},{"Metabolite":"asparagine minor","N3672-01":"13307","N3672-02":"15405","N3672-03":"17182","N3672-04":"17144","N3672-05":"15589","N3672-06":"17646","N3672-07":"17540","N3672-08":"12478","N3672-09":"15529","N3672-10":"16228","N3673-01":"7105","N3673-02":"6141","N3673-03":"8906","N3673-04":"7871","N3673-05":"7441","N3673-06":"9737","N3673-07":"8643","N3673-08":"6290","N3673-09":"7612","N3673-10":"6905"},{"Metabolite":"malonic acid","N3672-01":"17817","N3672-02":"17521","N3672-03":"18375","N3672-04":"27349","N3672-05":"15929","N3672-06":"17313","N3672-07":"19443","N3672-08":"17707","N3672-09":"16420","N3672-10":"19859","N3673-01":"6061","N3673-02":"9072","N3673-03":"8896","N3673-04":"11006","N3673-05":"12157","N3673-06":"9205","N3673-07":"10014","N3673-08":"14612","N3673-09":"9438","N3673-10":"14194"},{"Metabolite":"4-hydroxybutyric acid","N3672-01":"1330","N3672-02":"1343","N3672-03":"1449","N3672-04":"1521","N3672-05":"1449","N3672-06":"1493","N3672-07":"1620","N3672-08":"1208","N3672-09":"1319","N3672-10":"1490","N3673-01":"562","N3673-02":"473","N3673-03":"611","N3673-04":"601","N3673-05":"649","N3673-06":"758","N3673-07":"651","N3673-08":"472","N3673-09":"696","N3673-10":"541"},{"Metabolite":"2-deoxytetronic acid nist","N3672-01":"93998","N3672-02":"93408","N3672-03":"114453","N3672-04":"117212","N3672-05":"103308","N3672-06":"118626","N3672-07":"112016","N3672-08":"83023","N3672-09":"97614","N3672-10":"109210","N3673-01":"49786","N3673-02":"49030","N3673-03":"68406","N3673-04":"64827","N3673-05":"70832","N3673-06":"80441","N3673-07":"65920","N3673-08":"47353","N3673-09":"68386","N3673-10":"56278"},{"Metabolite":"itaconic acid","N3672-01":"288801","N3672-02":"85200","N3672-03":"81888","N3672-04":"343780","N3672-05":"45492","N3672-06":"78139","N3672-07":"338816","N3672-08":"52896","N3672-09":"292927","N3672-10":"63260","N3673-01":"96403","N3673-02":"38084","N3673-03":"26848","N3673-04":"35292","N3673-05":"137387","N3673-06":"41661","N3673-07":"36955","N3673-08":"31797","N3673-09":"42912","N3673-10":"45214"},{"Metabolite":"catechol (likely)","N3672-01":"1512","N3672-02":"1341","N3672-03":"1603","N3672-04":"1729","N3672-05":"1484","N3672-06":"1668","N3672-07":"1890","N3672-08":"1379","N3672-09":"1408","N3672-10":"1550","N3673-01":"1236","N3673-02":"1003","N3673-03":"822","N3673-04":"777","N3673-05":"962","N3673-06":"1047","N3673-07":"1001","N3673-08":"766","N3673-09":"1001","N3673-10":"1074"},{"Metabolite":"hexanedioic acid, bis(2-ethylhexyl) ester nist (likely)","N3672-01":"29664","N3672-02":"8082","N3672-03":"16521","N3672-04":"26019","N3672-05":"13232","N3672-06":"14882","N3672-07":"18295","N3672-08":"9202","N3672-09":"6620","N3672-10":"10943","N3673-01":"17235","N3673-02":"16305","N3673-03":"27188","N3673-04":"12455","N3673-05":"11379","N3673-06":"5732","N3673-07":"3611","N3673-08":"5751","N3673-09":"6864","N3673-10":"8393"},{"Metabolite":"myo-inositol","N3672-01":"52273","N3672-02":"50066","N3672-03":"54694","N3672-04":"52947","N3672-05":"64988","N3672-06":"62420","N3672-07":"61434","N3672-08":"35497","N3672-09":"54110","N3672-10":"51375","N3673-01":"24659","N3673-02":"333234","N3673-03":"303445","N3673-04":"310134","N3673-05":"391173","N3673-06":"389901","N3673-07":"313896","N3673-08":"204074","N3673-09":"375838","N3673-10":"334832"},{"Metabolite":"glucose 2","N3672-01":"312915","N3672-02":"293326","N3672-03":"354118","N3672-04":"368693","N3672-05":"293375","N3672-06":"372906","N3672-07":"345213","N3672-08":"260422","N3672-09":"301582","N3672-10":"319701","N3673-01":"995315","N3673-02":"568975","N3673-03":"940186","N3673-04":"941986","N3673-05":"933893","N3673-06":"630164","N3673-07":"688327","N3673-08":"968964","N3673-09":"933591","N3673-10":"792460"},{"Metabolite":"mannose","N3672-01":"32053","N3672-02":"31255","N3672-03":"44897","N3672-04":"44964","N3672-05":"33885","N3672-06":"38878","N3672-07":"41664","N3672-08":"32397","N3672-09":"34010","N3672-10":"43314","N3673-01":"9896","N3673-02":"33777","N3673-03":"969501","N3673-04":"11579","N3673-05":"11846","N3673-06":"944431","N3673-07":"942313","N3673-08":"6911","N3673-09":"984908","N3673-10":"1010712"},{"Metabolite":"azelaic acid","N3672-01":"3621","N3672-02":"3006","N3672-03":"3729","N3672-04":"4117","N3672-05":"3637","N3672-06":"4277","N3672-07":"4350","N3672-08":"3217","N3672-09":"2985","N3672-10":"3512","N3673-01":"1569","N3673-02":"1572","N3673-03":"1922","N3673-04":"1645","N3673-05":"1717","N3673-06":"1824","N3673-07":"1731","N3673-08":"1231","N3673-09":"1757","N3673-10":"1549"},{"Metabolite":"epsilon-caprolactam (likely)","N3672-01":"251053","N3672-02":"217910","N3672-03":"254685","N3672-04":"262524","N3672-05":"232164","N3672-06":"221964","N3672-07":"238124","N3672-08":"224660","N3672-09":"156606","N3672-10":"237762","N3673-01":"202381","N3673-02":"220093","N3673-03":"178946","N3673-04":"234336","N3673-05":"218178","N3673-06":"163019","N3673-07":"121281","N3673-08":"175077","N3673-09":"144713","N3673-10":"227126"},{"Metabolite":"lactobionic acid 1","N3672-01":"2326085","N3672-02":"2341293","N3672-03":"2287857","N3672-04":"2296574","N3672-05":"2301256","N3672-06":"2309202","N3672-07":"2307528","N3672-08":"653825","N3672-09":"2329583","N3672-10":"2309895","N3673-01":"2367857","N3673-02":"696494","N3673-03":"2335996","N3673-04":"2184767","N3673-05":"2072243","N3673-06":"2313019","N3673-07":"399671","N3673-08":"1603506","N3673-09":"2306615","N3673-10":"1181011"},{"Metabolite":"possible sucrose","N3672-01":"3030128","N3672-02":"3152001","N3672-03":"650088","N3672-04":"1988875","N3672-05":"2948270","N3672-06":"2985133","N3672-07":"3040156","N3672-08":"3006909","N3672-09":"2986625","N3672-10":"1513725","N3673-01":"2035775","N3673-02":"569948","N3673-03":"2288236","N3673-04":"2086990","N3673-05":"1963027","N3673-06":"1818673","N3673-07":"1995511","N3673-08":"1813357","N3673-09":"2430783","N3673-10":"1066813"},{"Metabolite":"enolpyruvate nist","N3672-01":"104235","N3672-02":"130695","N3672-03":"150324","N3672-04":"116583","N3672-05":"126315","N3672-06":"133643","N3672-07":"150429","N3672-08":"114843","N3672-09":"109295","N3672-10":"151617","N3673-01":"41765","N3673-02":"22189","N3673-03":"128579","N3673-04":"146290","N3673-05":"51297","N3673-06":"133610","N3673-07":"125058","N3673-08":"103484","N3673-09":"170454","N3673-10":"30373"},{"Metabolite":"glutaric acid","N3672-01":"5422","N3672-02":"4545","N3672-03":"3398","N3672-04":"6198","N3672-05":"5652","N3672-06":"4990","N3672-07":"5964","N3672-08":"3294","N3672-09":"2137","N3672-10":"5974","N3673-01":"1305","N3673-02":"1576","N3673-03":"5498","N3673-04":"1702","N3673-05":"3992","N3673-06":"5912","N3673-07":"4391","N3673-08":"3860","N3673-09":"5181","N3673-10":"2529"},{"Metabolite":"3,4-dihydroxycinnamic acid","N3672-01":"1126","N3672-02":"1398","N3672-03":"1465","N3672-04":"1308","N3672-05":"1551","N3672-06":"1791","N3672-07":"1206","N3672-08":"1175","N3672-09":"1517","N3672-10":"1446","N3673-01":"827","N3673-02":"881","N3673-03":"1090","N3673-04":"1114","N3673-05":"930","N3673-06":"1187","N3673-07":"1213","N3673-08":"722","N3673-09":"1076","N3673-10":"1140"},{"Metabolite":"N-acetyl-L-aspartic acid TMS3","N3672-01":"10919","N3672-02":"7703","N3672-03":"12663","N3672-04":"13229","N3672-05":"9580","N3672-06":"12549","N3672-07":"12031","N3672-08":"9419","N3672-09":"3355","N3672-10":"8284","N3673-01":"1195","N3673-02":"5014","N3673-03":"2638","N3673-04":"4958","N3673-05":"6040","N3673-06":"1945","N3673-07":"1673","N3673-08":"2833","N3673-09":"1766","N3673-10":"5640"},{"Metabolite":"2-deoxyerythritol","N3672-01":"103461","N3672-02":"106066","N3672-03":"126967","N3672-04":"126794","N3672-05":"113462","N3672-06":"126548","N3672-07":"126521","N3672-08":"100027","N3672-09":"117114","N3672-10":"123610","N3673-01":"63503","N3673-02":"61393","N3673-03":"81634","N3673-04":"76604","N3673-05":"89461","N3673-06":"98528","N3673-07":"85609","N3673-08":"59759","N3673-09":"90198","N3673-10":"65931"},{"Metabolite":"3-hydroxybenzoic acid (likely)","N3672-01":"4047","N3672-02":"6157","N3672-03":"5499","N3672-04":"4940","N3672-05":"5127","N3672-06":"5197","N3672-07":"4850","N3672-08":"4555","N3672-09":"5312","N3672-10":"5638","N3673-01":"7214","N3673-02":"1620","N3673-03":"2457","N3673-04":"2376","N3673-05":"2423","N3673-06":"3696","N3673-07":"4286","N3673-08":"2443","N3673-09":"3388","N3673-10":"2112"},{"Metabolite":"threose","N3672-01":"3240","N3672-02":"2432","N3672-03":"2688","N3672-04":"3155","N3672-05":"3492","N3672-06":"2393","N3672-07":"4903","N3672-08":"1264","N3672-09":"3534","N3672-10":"4011","N3673-01":"3214","N3673-02":"700","N3673-03":"625","N3673-04":"759","N3673-05":"1152","N3673-06":"664","N3673-07":"809","N3673-08":"1065","N3673-09":"983","N3673-10":"1520"},{"Metabolite":"hippuric acid 2tms","N3672-01":"5479726","N3672-02":"5456584","N3672-03":"6280403","N3672-04":"6652028","N3672-05":"5966716","N3672-06":"6672040","N3672-07":"6510021","N3672-08":"4531635","N3672-09":"4669354","N3672-10":"6153056","N3673-01":"1913227","N3673-02":"2953786","N3673-03":"3350577","N3673-04":"3918548","N3673-05":"4320043","N3673-06":"4249966","N3673-07":"3419700","N3673-08":"2948646","N3673-09":"3692828","N3673-10":"3550582"},{"Metabolite":"citraconic acid major TMS2","N3672-01":"438047","N3672-02":"439460","N3672-03":"534621","N3672-04":"551585","N3672-05":"483178","N3672-06":"555281","N3672-07":"520387","N3672-08":"74007","N3672-09":"451533","N3672-10":"514113","N3673-01":"217265","N3673-02":"40761","N3673-03":"306624","N3673-04":"34993","N3673-05":"295383","N3673-06":"358853","N3673-07":"294458","N3673-08":"218528","N3673-09":"304446","N3673-10":"60408"},{"Metabolite":"palmitic acid","N3672-01":"101911","N3672-02":"70512","N3672-03":"104070","N3672-04":"106564","N3672-05":"82995","N3672-06":"96091","N3672-07":"114135","N3672-08":"69053","N3672-09":"112549","N3672-10":"103963","N3673-01":"98066","N3673-02":"104072","N3673-03":"98529","N3673-04":"80572","N3673-05":"97165","N3673-06":"99262","N3673-07":"94134","N3673-08":"60016","N3673-09":"111961","N3673-10":"87705"},{"Metabolite":"methionine (likely)","N3672-01":"9755","N3672-02":"9431","N3672-03":"11681","N3672-04":"11976","N3672-05":"8817","N3672-06":"10300","N3672-07":"11421","N3672-08":"9646","N3672-09":"8139","N3672-10":"9957","N3673-01":"3360","N3673-02":"5345","N3673-03":"6341","N3673-04":"6350","N3673-05":"6924","N3673-06":"7075","N3673-07":"6021","N3673-08":"4729","N3673-09":"5792","N3673-10":"6125"},{"Metabolite":"cyanoalanine","N3672-01":"1214","N3672-02":"1593","N3672-03":"1666","N3672-04":"1440","N3672-05":"1368","N3672-06":"1757","N3672-07":"1608","N3672-08":"1232","N3672-09":"1404","N3672-10":"1983","N3673-01":"640","N3673-02":"263","N3673-03":"553","N3673-04":"527","N3673-05":"377","N3673-06":"671","N3673-07":"708","N3673-08":"452","N3673-09":"633","N3673-10":"268"},{"Metabolite":"z polysiloxane","N3672-01":"538","N3672-02":"818","N3672-03":"534","N3672-04":"440","N3672-05":"496","N3672-06":"438","N3672-07":"448","N3672-08":"750","N3672-09":"538","N3672-10":"480","N3673-01":"349","N3673-02":"475","N3673-03":"190","N3673-04":"488","N3673-05":"768","N3673-06":"384","N3673-07":"534","N3673-08":"676","N3673-09":"427","N3673-10":"767"},{"Metabolite":"gluconic acid","N3672-01":"72221","N3672-02":"55681","N3672-03":"76542","N3672-04":"64735","N3672-05":"75417","N3672-06":"91738","N3672-07":"65150","N3672-08":"41933","N3672-09":"55114","N3672-10":"61108","N3673-01":"48602","N3673-02":"90240","N3673-03":"136379","N3673-04":"126589","N3673-05":"135296","N3673-06":"180070","N3673-07":"141727","N3673-08":"74383","N3673-09":"143004","N3673-10":"109190"},{"Metabolite":"glutamine dehydrated","N3672-01":"91588","N3672-02":"110360","N3672-03":"109259","N3672-04":"111321","N3672-05":"108121","N3672-06":"129011","N3672-07":"120759","N3672-08":"85344","N3672-09":"95313","N3672-10":"110940","N3673-01":"27391","N3673-02":"20867","N3673-03":"30162","N3673-04":"31502","N3673-05":"31137","N3673-06":"37385","N3673-07":"29533","N3673-08":"24245","N3673-09":"32237","N3673-10":"25776"},{"Metabolite":"putrescine","N3672-01":"4312","N3672-02":"4807","N3672-03":"5274","N3672-04":"5593","N3672-05":"5191","N3672-06":"6169","N3672-07":"5155","N3672-08":"4365","N3672-09":"4805","N3672-10":"4916","N3673-01":"805","N3673-02":"1747","N3673-03":"780","N3673-04":"846","N3673-05":"1308","N3673-06":"926","N3673-07":"601","N3673-08":"1053","N3673-09":"770","N3673-10":"1337"},{"Metabolite":"arabitol","N3672-01":"755601","N3672-02":"195561","N3672-03":"260295","N3672-04":"235182","N3672-05":"813372","N3672-06":"910819","N3672-07":"917356","N3672-08":"738002","N3672-09":"776571","N3672-10":"189349","N3673-01":"43581","N3673-02":"79364","N3673-03":"60925","N3673-04":"75852","N3673-05":"117691","N3673-06":"73330","N3673-07":"61441","N3673-08":"47047","N3673-09":"57572","N3673-10":"95608"},{"Metabolite":"pipecolinic acid","N3672-01":"5419","N3672-02":"5069","N3672-03":"6482","N3672-04":"5216","N3672-05":"5169","N3672-06":"5350","N3672-07":"5274","N3672-08":"4304","N3672-09":"3705","N3672-10":"4672","N3673-01":"2274","N3673-02":"6226","N3673-03":"7133","N3673-04":"6139","N3673-05":"7126","N3673-06":"8967","N3673-07":"7524","N3673-08":"4716","N3673-09":"7491","N3673-10":"6925"},{"Metabolite":"ribitol (likely)","N3672-01":"785462","N3672-02":"761612","N3672-03":"1014853","N3672-04":"1023039","N3672-05":"856973","N3672-06":"920421","N3672-07":"1013879","N3672-08":"783226","N3672-09":"807883","N3672-10":"953215","N3673-01":"286301","N3673-02":"253857","N3673-03":"358163","N3673-04":"327504","N3673-05":"349255","N3673-06":"457355","N3673-07":"390073","N3673-08":"243941","N3673-09":"399290","N3673-10":"280316"},{"Metabolite":"phenylalanine","N3672-01":"68950","N3672-02":"69642","N3672-03":"85823","N3672-04":"88271","N3672-05":"67642","N3672-06":"77041","N3672-07":"83825","N3672-08":"64211","N3672-09":"62102","N3672-10":"74215","N3673-01":"25406","N3673-02":"33686","N3673-03":"41964","N3673-04":"41905","N3673-05":"45871","N3673-06":"47361","N3673-07":"40916","N3673-08":"30898","N3673-09":"39021","N3673-10":"36845"},{"Metabolite":"udp-glucuronic acid","N3672-01":"186207","N3672-02":"193933","N3672-03":"225705","N3672-04":"241607","N3672-05":"200615","N3672-06":"229977","N3672-07":"229802","N3672-08":"183576","N3672-09":"193792","N3672-10":"215304","N3673-01":"19310","N3673-02":"18893","N3673-03":"33338","N3673-04":"36258","N3673-05":"39218","N3673-06":"38690","N3673-07":"45045","N3673-08":"34207","N3673-09":"22194","N3673-10":"31733"},{"Metabolite":"3-(3-hydroxyphenyl)propionic acid","N3672-01":"18105","N3672-02":"6073","N3672-03":"26485","N3672-04":"23309","N3672-05":"20358","N3672-06":"20578","N3672-07":"22105","N3672-08":"18813","N3672-09":"20082","N3672-10":"6307","N3673-01":"10529","N3673-02":"3391","N3673-03":"5575","N3673-04":"3270","N3673-05":"4214","N3673-06":"7232","N3673-07":"7047","N3673-08":"3970","N3673-09":"6431","N3673-10":"3749"},{"Metabolite":"4-hydroxy-3-methoxybenzoic acid","N3672-01":"6341","N3672-02":"8094","N3672-03":"8896","N3672-04":"9114","N3672-05":"8555","N3672-06":"8351","N3672-07":"9943","N3672-08":"7654","N3672-09":"8577","N3672-10":"10273","N3673-01":"3629","N3673-02":"1942","N3673-03":"3176","N3673-04":"3031","N3673-05":"2939","N3673-06":"4038","N3673-07":"4201","N3673-08":"3101","N3673-09":"3599","N3673-10":"2600"},{"Metabolite":"vanilylmandelic acid","N3672-01":"45645","N3672-02":"46745","N3672-03":"55067","N3672-04":"57203","N3672-05":"49906","N3672-06":"56739","N3672-07":"56036","N3672-08":"41648","N3672-09":"47116","N3672-10":"52309","N3673-01":"13046","N3673-02":"11071","N3673-03":"14513","N3673-04":"14210","N3673-05":"14584","N3673-06":"17910","N3673-07":"17811","N3673-08":"12523","N3673-09":"16376","N3673-10":"12071"},{"Metabolite":"5-hydroxy-3-indoleacetic acid","N3672-01":"25529","N3672-02":"24810","N3672-03":"30564","N3672-04":"31857","N3672-05":"28031","N3672-06":"30939","N3672-07":"30122","N3672-08":"23193","N3672-09":"26730","N3672-10":"29213","N3673-01":"11372","N3673-02":"10042","N3673-03":"13586","N3673-04":"12385","N3673-05":"12854","N3673-06":"16858","N3673-07":"15852","N3673-08":"9706","N3673-09":"15680","N3673-10":"11099"},{"Metabolite":"2-hydroxyhippuric acid","N3672-01":"13381","N3672-02":"9160","N3672-03":"13387","N3672-04":"16383","N3672-05":"11916","N3672-06":"13647","N3672-07":"13990","N3672-08":"12901","N3672-09":"12887","N3672-10":"11530","N3673-01":"18389","N3673-02":"29248","N3673-03":"43349","N3673-04":"35275","N3673-05":"38011","N3673-06":"58792","N3673-07":"49662","N3673-08":"28881","N3673-09":"54303","N3673-10":"28742"},{"Metabolite":"5-hydroxymethyl-2-furoic acid nist","N3672-01":"104684","N3672-02":"104444","N3672-03":"123218","N3672-04":"134138","N3672-05":"110450","N3672-06":"121705","N3672-07":"123687","N3672-08":"98626","N3672-09":"96905","N3672-10":"115970","N3673-01":"29578","N3673-02":"25548","N3673-03":"35483","N3673-04":"35273","N3673-05":"36594","N3673-06":"43739","N3673-07":"34770","N3673-08":"25930","N3673-09":"35517","N3673-10":"28918"},{"Metabolite":"3-hydroxyphenylacetic acid","N3672-01":"10850","N3672-02":"11392","N3672-03":"12767","N3672-04":"13865","N3672-05":"12321","N3672-06":"13192","N3672-07":"13288","N3672-08":"10115","N3672-09":"10829","N3672-10":"12526","N3673-01":"11642","N3673-02":"10102","N3673-03":"14633","N3673-04":"13965","N3673-05":"14943","N3673-06":"16361","N3673-07":"14920","N3673-08":"11075","N3673-09":"14653","N3673-10":"11592"},{"Metabolite":"butane-2,3-diol nist","N3672-01":"105174","N3672-02":"122050","N3672-03":"141943","N3672-04":"135782","N3672-05":"116390","N3672-06":"139544","N3672-07":"139335","N3672-08":"106525","N3672-09":"132795","N3672-10":"131328","N3673-01":"33846","N3673-02":"24690","N3673-03":"42131","N3673-04":"31126","N3673-05":"33486","N3673-06":"43164","N3673-07":"29722","N3673-08":"23195","N3673-09":"37072","N3673-10":"29709"},{"Metabolite":"5-aminovaleric acid lactame","N3672-01":"24566","N3672-02":"26802","N3672-03":"27859","N3672-04":"28410","N3672-05":"24354","N3672-06":"28357","N3672-07":"27254","N3672-08":"24946","N3672-09":"26386","N3672-10":"28494","N3673-01":"5718","N3673-02":"3158","N3673-03":"4165","N3673-04":"4173","N3673-05":"3287","N3673-06":"5089","N3673-07":"3603","N3673-08":"4905","N3673-09":"4306","N3673-10":"3579"},{"Metabolite":"4-hydroxybenzoic acid","N3672-01":"12250","N3672-02":"14247","N3672-03":"15880","N3672-04":"16157","N3672-05":"13705","N3672-06":"14910","N3672-07":"15487","N3672-08":"12525","N3672-09":"13621","N3672-10":"15818","N3673-01":"7376","N3673-02":"4627","N3673-03":"5578","N3673-04":"6643","N3673-05":"6368","N3673-06":"7652","N3673-07":"7256","N3673-08":"6019","N3673-09":"6568","N3673-10":"5465"},{"Metabolite":"levoglucosan","N3672-01":"209659","N3672-02":"163447","N3672-03":"221239","N3672-04":"234060","N3672-05":"200629","N3672-06":"221626","N3672-07":"213073","N3672-08":"202452","N3672-09":"186167","N3672-10":"205175","N3673-01":"52602","N3673-02":"69628","N3673-03":"92924","N3673-04":"88898","N3673-05":"98736","N3673-06":"100510","N3673-07":"94854","N3673-08":"69646","N3673-09":"94041","N3673-10":"76395"}],

"Metabolites":[{"Metabolite":"phosphate","retention index":"","quantified m/z":"299","PubChem ID":"","KEGG ID":""},{"Metabolite":"stearic acid","retention index":"","quantified m/z":"117","PubChem ID":"","KEGG ID":""},{"Metabolite":"z dioctylphtalate","retention index":"","quantified m/z":"149","PubChem ID":"","KEGG ID":""},{"Metabolite":"glycine","retention index":"","quantified m/z":"174","PubChem ID":"","KEGG ID":""},{"Metabolite":"z mstfa artifact","retention index":"","quantified m/z":"100","PubChem ID":"","KEGG ID":""},{"Metabolite":"glycerol","retention index":"","quantified m/z":"205","PubChem ID":"","KEGG ID":""},{"Metabolite":"hexose pertms nist","retention index":"","quantified m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"2-hydroxypyridine","retention index":"","quantified m/z":"152","PubChem ID":"","KEGG ID":""},{"Metabolite":"oxoproline","retention index":"","quantified m/z":"156","PubChem ID":"","KEGG ID":""},{"Metabolite":"benzoic acid","retention index":"","quantified m/z":"179","PubChem ID":"","KEGG ID":""},{"Metabolite":"phthalate ester","retention index":"","quantified m/z":"149","PubChem ID":"","KEGG ID":""},{"Metabolite":"citric acid","retention index":"","quantified m/z":"273","PubChem ID":"","KEGG ID":""},{"Metabolite":"oleic acid","retention index":"","quantified m/z":"339","PubChem ID":"","KEGG ID":""},{"Metabolite":"myristic acid","retention index":"","quantified m/z":"285","PubChem ID":"","KEGG ID":""},{"Metabolite":"pelargonic acid","retention index":"","quantified m/z":"215","PubChem ID":"","KEGG ID":""},{"Metabolite":"2-hydroxybutanoic acid","retention index":"","quantified m/z":"131","PubChem ID":"","KEGG ID":""},{"Metabolite":"arachidiic acid","retention index":"","quantified m/z":"117","PubChem ID":"","KEGG ID":""},{"Metabolite":"methyltetrahydrophenanthrenone2 nist","retention index":"","quantified m/z":"197","PubChem ID":"","KEGG ID":""},{"Metabolite":"phthalic acid","retention index":"","quantified m/z":"147","PubChem ID":"","KEGG ID":""},{"Metabolite":"heptadecanoic acid","retention index":"","quantified m/z":"117","PubChem ID":"","KEGG ID":""},{"Metabolite":"isothreonic acid 4","retention index":"","quantified m/z":"292","PubChem ID":"","KEGG ID":""},{"Metabolite":"alpha-ketoglutarate","retention index":"","quantified m/z":"198","PubChem ID":"","KEGG ID":""},{"Metabolite":"arabinose","retention index":"","quantified m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"hydroxylamine","retention index":"","quantified m/z":"146","PubChem ID":"","KEGG ID":""},{"Metabolite":"glucose","retention index":"","quantified m/z":"205","PubChem ID":"","KEGG ID":""},{"Metabolite":"lactic acid","retention index":"","quantified m/z":"117","PubChem ID":"","KEGG ID":""},{"Metabolite":"phenol","retention index":"","quantified m/z":"151","PubChem ID":"","KEGG ID":""},{"Metabolite":"valine","retention index":"","quantified m/z":"144","PubChem ID":"","KEGG ID":""},{"Metabolite":"caprylic acid","retention index":"","quantified m/z":"201","PubChem ID":"","KEGG ID":""},{"Metabolite":"cyclohexylamine 1tms","retention index":"","quantified m/z":"128","PubChem ID":"","KEGG ID":""},{"Metabolite":"capric acid","retention index":"","quantified m/z":"229","PubChem ID":"","KEGG ID":""},{"Metabolite":"shikimic acid","retention index":"","quantified m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"salicylic acid","retention index":"","quantified m/z":"267","PubChem ID":"","KEGG ID":""},{"Metabolite":"N-acetyl-L-aspartic acid 1","retention index":"","quantified m/z":"158","PubChem ID":"","KEGG ID":""},{"Metabolite":"serine minor","retention index":"","quantified m/z":"116","PubChem ID":"","KEGG ID":""},{"Metabolite":"glucose-6-phosphate major","retention index":"","quantified m/z":"387","PubChem ID":"","KEGG ID":""},{"Metabolite":"lysine","retention index":"","quantified m/z":"156","PubChem ID":"","KEGG ID":""},{"Metabolite":"aspartate minor","retention index":"","quantified m/z":"160","PubChem ID":"","KEGG ID":""},{"Metabolite":"chlorogenic acid major","retention index":"","quantified m/z":"345","PubChem ID":"","KEGG ID":""},{"Metabolite":"uric acid","retention index":"","quantified m/z":"441","PubChem ID":"","KEGG ID":""},{"Metabolite":"serine","retention index":"","quantified m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"threonine","retention index":"","quantified m/z":"218","PubChem ID":"","KEGG ID":""},{"Metabolite":"ribitol","retention index":"","quantified m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"glucose-6-phosphate minor","retention index":"","quantified m/z":"387","PubChem ID":"","KEGG ID":""},{"Metabolite":"octadecanol","retention index":"","quantified m/z":"327","PubChem ID":"","KEGG ID":""},{"Metabolite":"tyrosine","retention index":"","quantified m/z":"218","PubChem ID":"","KEGG ID":""},{"Metabolite":"glyceric acid","retention index":"","quantified m/z":"189","PubChem ID":"","KEGG ID":""},{"Metabolite":"fructose 2","retention index":"","quantified m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"fructose","retention index":"","quantified m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"maleimide","retention index":"","quantified m/z":"154","PubChem ID":"","KEGG ID":""},{"Metabolite":"1-monopalmitin","retention index":"","quantified m/z":"371","PubChem ID":"","KEGG ID":""},{"Metabolite":"leucine","retention index":"","quantified m/z":"158","PubChem ID":"","KEGG ID":""},{"Metabolite":"proline","retention index":"","quantified m/z":"142","PubChem ID":"","KEGG ID":""},{"Metabolite":"tryptophan","retention index":"","quantified m/z":"202","PubChem ID":"","KEGG ID":""},{"Metabolite":"histidine 2","retention index":"","quantified m/z":"154","PubChem ID":"","KEGG ID":""},{"Metabolite":"isoleucine","retention index":"","quantified m/z":"158","PubChem ID":"","KEGG ID":""},{"Metabolite":"cystine","retention index":"","quantified m/z":"218","PubChem ID":"","KEGG ID":""},{"Metabolite":"glutamine 3TMS major","retention index":"","quantified m/z":"156","PubChem ID":"","KEGG ID":""},{"Metabolite":"sorbitol","retention index":"","quantified m/z":"319","PubChem ID":"","KEGG ID":""},{"Metabolite":"trans-4-hydroxy-L-proline minor1","retention index":"","quantified m/z":"158","PubChem ID":"","KEGG ID":""},{"Metabolite":"aminomalonic acid","retention index":"","quantified m/z":"218","PubChem ID":"","KEGG ID":""},{"Metabolite":"n-methylalanine","retention index":"","quantified m/z":"130","PubChem ID":"","KEGG ID":""},{"Metabolite":"4-hydroxypyridine","retention index":"","quantified m/z":"152","PubChem ID":"","KEGG ID":""},{"Metabolite":"pseudo-uridine","retention index":"","quantified m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"pentadecanoic acid","retention index":"","quantified m/z":"299","PubChem ID":"","KEGG ID":""},{"Metabolite":"glycolic acid","retention index":"","quantified m/z":"177","PubChem ID":"","KEGG ID":""},{"Metabolite":"behenic acid","retention index":"","quantified m/z":"117","PubChem ID":"","KEGG ID":""},{"Metabolite":"isothreonic acid 2","retention index":"","quantified m/z":"292","PubChem ID":"","KEGG ID":""},{"Metabolite":"xylose 2","retention index":"","quantified m/z":"103","PubChem ID":"","KEGG ID":""},{"Metabolite":"succinic acid","retention index":"","quantified m/z":"147","PubChem ID":"","KEGG ID":""},{"Metabolite":"n-acetyl-d-hexosamine 2","retention index":"","quantified m/z":"319","PubChem ID":"","KEGG ID":""},{"Metabolite":"pantothenic acid","retention index":"","quantified m/z":"291","PubChem ID":"","KEGG ID":""},{"Metabolite":"phenylacetic acid","retention index":"","quantified m/z":"164","PubChem ID":"","KEGG ID":""},{"Metabolite":"alanine","retention index":"","quantified m/z":"116","PubChem ID":"","KEGG ID":""},{"Metabolite":"asparagine dehydrated","retention index":"","quantified m/z":"100","PubChem ID":"","KEGG ID":""},{"Metabolite":"uracil","retention index":"","quantified m/z":"241","PubChem ID":"","KEGG ID":""},{"Metabolite":"2-hydroxyglutaric acid","retention index":"","quantified m/z":"247","PubChem ID":"","KEGG ID":""},{"Metabolite":"fumaric acid","retention index":"","quantified m/z":"245","PubChem ID":"","KEGG ID":""},{"Metabolite":"methylmaleic acid","retention index":"","quantified m/z":"184","PubChem ID":"","KEGG ID":""},{"Metabolite":"valine 1tms","retention index":"","quantified m/z":"156","PubChem ID":"","KEGG ID":""},{"Metabolite":"asparagine minor","retention index":"","quantified m/z":"159","PubChem ID":"","KEGG ID":""},{"Metabolite":"malonic acid","retention index":"","quantified m/z":"147","PubChem ID":"","KEGG ID":""},{"Metabolite":"4-hydroxybutyric acid","retention index":"","quantified m/z":"233","PubChem ID":"","KEGG ID":""},{"Metabolite":"2-deoxytetronic acid nist","retention index":"","quantified m/z":"292","PubChem ID":"","KEGG ID":""},{"Metabolite":"itaconic acid","retention index":"","quantified m/z":"147","PubChem ID":"","KEGG ID":""},{"Metabolite":"catechol (likely)","retention index":"","quantified m/z":"254","PubChem ID":"","KEGG ID":""},{"Metabolite":"hexanedioic acid, bis(2-ethylhexyl) ester nist (likely)","retention index":"","quantified m/z":"129","PubChem ID":"","KEGG ID":""},{"Metabolite":"myo-inositol","retention index":"","quantified m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"glucose 2","retention index":"","quantified m/z":"319","PubChem ID":"","KEGG ID":""},{"Metabolite":"mannose","retention index":"","quantified m/z":"319","PubChem ID":"","KEGG ID":""},{"Metabolite":"azelaic acid","retention index":"","quantified m/z":"317","PubChem ID":"","KEGG ID":""},{"Metabolite":"epsilon-caprolactam (likely)","retention index":"","quantified m/z":"170","PubChem ID":"","KEGG ID":""},{"Metabolite":"lactobionic acid 1","retention index":"","quantified m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"possible sucrose","retention index":"","quantified m/z":"204","PubChem ID":"","KEGG ID":""},{"Metabolite":"enolpyruvate nist","retention index":"","quantified m/z":"147","PubChem ID":"","KEGG ID":""},{"Metabolite":"glutaric acid","retention index":"","quantified m/z":"158","PubChem ID":"","KEGG ID":""},{"Metabolite":"3,4-dihydroxycinnamic acid","retention index":"","quantified m/z":"219","PubChem ID":"","KEGG ID":""},{"Metabolite":"N-acetyl-L-aspartic acid TMS3","retention index":"","quantified m/z":"274","PubChem ID":"","KEGG ID":""},{"Metabolite":"2-deoxyerythritol","retention index":"","quantified m/z":"117","PubChem ID":"","KEGG ID":""},{"Metabolite":"3-hydroxybenzoic acid (likely)","retention index":"","quantified m/z":"267","PubChem ID":"","KEGG ID":""},{"Metabolite":"threose","retention index":"","quantified m/z":"205","PubChem ID":"","KEGG ID":""},{"Metabolite":"hippuric acid 2tms","retention index":"","quantified m/z":"105","PubChem ID":"","KEGG ID":""},{"Metabolite":"citraconic acid major TMS2","retention index":"","quantified m/z":"147","PubChem ID":"","KEGG ID":""},{"Metabolite":"palmitic acid","retention index":"","quantified m/z":"313","PubChem ID":"","KEGG ID":""},{"Metabolite":"methionine (likely)","retention index":"","quantified m/z":"176","PubChem ID":"","KEGG ID":""},{"Metabolite":"cyanoalanine","retention index":"","quantified m/z":"141","PubChem ID":"","KEGG ID":""},{"Metabolite":"z polysiloxane","retention index":"","quantified m/z":"429","PubChem ID":"","KEGG ID":""},{"Metabolite":"gluconic acid","retention index":"","quantified m/z":"333","PubChem ID":"","KEGG ID":""},{"Metabolite":"glutamine dehydrated","retention index":"","quantified m/z":"227","PubChem ID":"","KEGG ID":""},{"Metabolite":"putrescine","retention index":"","quantified m/z":"174","PubChem ID":"","KEGG ID":""},{"Metabolite":"arabitol","retention index":"","quantified m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"pipecolinic acid","retention index":"","quantified m/z":"156","PubChem ID":"","KEGG ID":""},{"Metabolite":"ribitol (likely)","retention index":"","quantified m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"phenylalanine","retention index":"","quantified m/z":"218","PubChem ID":"","KEGG ID":""},{"Metabolite":"udp-glucuronic acid","retention index":"","quantified m/z":"217","PubChem ID":"","KEGG ID":""},{"Metabolite":"3-(3-hydroxyphenyl)propionic acid","retention index":"","quantified m/z":"192","PubChem ID":"","KEGG ID":""},{"Metabolite":"4-hydroxy-3-methoxybenzoic acid","retention index":"","quantified m/z":"297","PubChem ID":"","KEGG ID":""},{"Metabolite":"vanilylmandelic acid","retention index":"","quantified m/z":"297","PubChem ID":"","KEGG ID":""},{"Metabolite":"5-hydroxy-3-indoleacetic acid","retention index":"","quantified m/z":"290","PubChem ID":"","KEGG ID":""},{"Metabolite":"2-hydroxyhippuric acid","retention index":"","quantified m/z":"324","PubChem ID":"","KEGG ID":""},{"Metabolite":"5-hydroxymethyl-2-furoic acid nist","retention index":"","quantified m/z":"123","PubChem ID":"","KEGG ID":""},{"Metabolite":"3-hydroxyphenylacetic acid","retention index":"","quantified m/z":"164","PubChem ID":"","KEGG ID":""},{"Metabolite":"butane-2,3-diol nist","retention index":"","quantified m/z":"117","PubChem ID":"","KEGG ID":""},{"Metabolite":"5-aminovaleric acid lactame","retention index":"","quantified m/z":"156","PubChem ID":"","KEGG ID":""},{"Metabolite":"4-hydroxybenzoic acid","retention index":"","quantified m/z":"267","PubChem ID":"","KEGG ID":""},{"Metabolite":"levoglucosan","retention index":"","quantified m/z":"166","PubChem ID":"","KEGG ID":""}]
}

}