{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000889","ANALYSIS_ID":"AN001451","VERSION":"1","CREATED_ON":"November 7, 2017, 12:46 pm"},

"PROJECT":{"PROJECT_TITLE":"GC-MS Quercus ilex analysis","PROJECT_TYPE":"MS qualitative analysis","PROJECT_SUMMARY":"GC-MS analysis of samples from Quercus ilex. The objetive of the study is to obtain a better understanding of the molecular mechanisms mediating phenotypes of interest and the selection of elite genotypes to be used in restoration and reforestation programs, especially in a future climate change scenario.","INSTITUTE":"Universidad de Córdoba","DEPARTMENT":"Department Biochemistry and Molecular Biology","LABORATORY":"Agroforestry and Plant Biochemistry, Proteomics and Systems Biology","LAST_NAME":"López-Hidalgo","FIRST_NAME":"Cristina","ADDRESS":"Campus de Rabanales; Edificio C6, Planta Baja","EMAIL":"n12lohic@uco.es","PHONE":"626894948","FUNDING_SOURCE":"This work was supported by the University of Cordoba and financial support from the Spanish Ministry of Economy and Competitiveness (Project BIO2015-64737-R2).","PUBLICATIONS":"Metabolic network reconstruction from multi-omics data integration in Quercus ilex"},

"STUDY":{"STUDY_TITLE":"GC-MS analysis of Quercus ilex organs (leaves, roots and acorns)","STUDY_TYPE":"Untargeted metabolomics","STUDY_SUMMARY":"Qualitative metabolomics study on leaves, roots and acorns from Quercus ilex plantlets. We analyzed polar(metanol:water) and apolar (chloroform) fractions.","INSTITUTE":"Universidad de Córdoba","DEPARTMENT":"Department Biochemistry and Molecular Biology","LABORATORY":"Agroforestry and Plant Biochemistry, Proteomics and Systems Biology","LAST_NAME":"López-Hidalgo","FIRST_NAME":"Cristina","ADDRESS":"Campus de Rabanales; Edificio C6, Planta Baja","EMAIL":"n12lohic@uco.es","PHONE":"626894948"},

"SUBJECT":{"SUBJECT_TYPE":"Plant","SUBJECT_SPECIES":"Quercus ilex","TAXONOMY_ID":"58334"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"Acorn1",
"Factors":{"Sample Type":"Acorn"}
},
{
"Subject ID":"-",
"Sample ID":"Acorn2",
"Factors":{"Sample Type":"Acorn"}
},
{
"Subject ID":"-",
"Sample ID":"Acorn3",
"Factors":{"Sample Type":"Acorn"}
},
{
"Subject ID":"-",
"Sample ID":"Leaf1",
"Factors":{"Sample Type":"Leaf"}
},
{
"Subject ID":"-",
"Sample ID":"Leaf2",
"Factors":{"Sample Type":"Leaf"}
},
{
"Subject ID":"-",
"Sample ID":"Leaf3",
"Factors":{"Sample Type":"Leaf"}
},
{
"Subject ID":"-",
"Sample ID":"Root1",
"Factors":{"Sample Type":"Root"}
},
{
"Subject ID":"-",
"Sample ID":"Root2",
"Factors":{"Sample Type":"Root"}
},
{
"Subject ID":"-",
"Sample ID":"Root3",
"Factors":{"Sample Type":"Root"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Germinated embryo, leaves and roots from four-months plantlets were collected separately, weighted and individually frozen in liquid nitrogen."},

"TREATMENT":{"TREATMENT_SUMMARY":"Mature acorns from Holm oak (Quercus ilex L. subsp. ballota [Desf.] Samp.) were collected from a tree located in Aldea de Cuenca (province of Córdoba, Andalusia, Spain). Acorns were germinated and seedlings grew in a chamber under controlled conditions (a 12h photoperiod, a temperature of 21± 1ºC, a relative humidity of 60 ± 5% and an irradiance of 200 µmol m-2 s-1, Echevarría-Zomeño et al., 2009)."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Metabolites were extracted from each type of organs under study (leaves, roots and acorns), as described by (Valledor et al., 2014). 600 µL of cold (4oC) metabolite extraction buffer (methanol: chloroform: water; 5:2:2) were added to 15 mg of dried tissue (frozen, lyophilized weight). Powdered samples were extracted by vortexing for 10 s and sonicating in an ultrasonic bath at 4oC and maximum frequency (40 kHz). Samples were centrifuged at 20.000 g for 4 min at 4oC and the supernatant were transferred to 2 mL microcentrifuge tubes that contained 400 µL of phase separation mix (chloroform: water; 1:1). Tubes with metabolites were centrifuged at 20.000 g for 4 min at 4oC. The two phases were clearly defined with a sharp interface. Polar and non-polar metabolites, upper and lower layers respectively were transferred to new tubes. These two fractions were washed again (200 µL of cold (4oC) chloroform for polar layer and with 200 µL of cold (4oC) water for non-polar layer), centrifuged, and fractioned again. Polar and non-polar layers were saved to new tubes and dried completely with a micro concentrator Speedvac (Eppendorf Vacuum Concentrator Plus/5301)."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"GC","INSTRUMENT_NAME":"Agilent","COLUMN_NAME":"Agilent HP5-MS (30m × 0.25mm, 0.25 um)"},

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

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Agilent 5975B","INSTRUMENT_TYPE":"Single quadrupole","MS_TYPE":"EI","ION_MODE":"POSITIVE"},

"MS_METABOLITE_DATA":{
"Units":"area",

"Data":[{"Metabolite":"Pyruvic acid","Acorn1":"0.000225086","Acorn2":"0.000227532","Acorn3":"0.000176324","Leaf1":"0.000245691","Leaf2":"0.000395084","Leaf3":"0.000132614","Root1":"0.000231924","Root2":"0.000198613","Root3":"0.000263381"},{"Metabolite":"L-Glutamic acid","Acorn1":"0.009383847","Acorn2":"0.011204216","Acorn3":"0.009133578","Leaf1":"0.023887896","Leaf2":"0.018008481","Leaf3":"0.018756116","Root1":"0.018264871","Root2":"0.017043787","Root3":"0.016613909"},{"Metabolite":"Glucose","Acorn1":"0.095106561","Acorn2":"0.098597102","Acorn3":"0.111436703","Leaf1":"0.0559699","Leaf2":"0.126006618","Leaf3":"0.140069351","Root1":"0.132825489","Root2":"0.138491434","Root3":"0.134375896"},{"Metabolite":"Alanine","Acorn1":"0.013948962","Acorn2":"0.015858275","Acorn3":"0.011990025","Leaf1":"0.005087434","Leaf2":"0.004946619","Leaf3":"0.003933144","Root1":"0.01077464","Root2":"0.011748393","Root3":"0.011002695"},{"Metabolite":"Succinic acid","Acorn1":"0.001664365","Acorn2":"0.001965047","Acorn3":"0.001608074","Leaf1":"0.004448648","Leaf2":"0.003313011","Leaf3":"0.002389399","Root1":"0.003730435","Root2":"0.003615832","Root3":"0.003653065"},{"Metabolite":"Aspartic acid","Acorn1":"0.099544867","Acorn2":"0.084462552","Acorn3":"0.08322488","Leaf1":"0.011434859","Leaf2":"0.014895665","Leaf3":"0.000810978","Root1":"0.001740672","Root2":"0.001653684","Root3":"0.001654706"},{"Metabolite":"L-Serine","Acorn1":"0.004248093","Acorn2":"0.003585349","Acorn3":"0.00311388","Leaf1":"0.002126383","Leaf2":"0.000133084","Leaf3":"0.002046952","Root1":"0.00344721","Root2":"0.003690937","Root3":"0.003315248"},{"Metabolite":"L(+)-Ascorbic acid","Acorn1":"0","Acorn2":"0","Acorn3":"0","Leaf1":"0.007123559","Leaf2":"0.009692817","Leaf3":"0.00799697","Root1":"0","Root2":"0","Root3":"0"},{"Metabolite":"L-Phenylalanine","Acorn1":"0.002158919","Acorn2":"0.002888964","Acorn3":"0.002517905","Leaf1":"0","Leaf2":"0","Leaf3":"0","Root1":"0","Root2":"0","Root3":"0"},{"Metabolite":"Urea","Acorn1":"0.0000743","Acorn2":"0.000257448","Acorn3":"0.000217054","Leaf1":"0.0000931","Leaf2":"0.000246652","Leaf3":"0.000199631","Root1":"0.000215544","Root2":"0.000227863","Root3":"0.000188087"},{"Metabolite":"Sucrose","Acorn1":"0.13219812","Acorn2":"0.143758712","Acorn3":"0.14705413","Leaf1":"0.02124418","Leaf2":"0.014829479","Leaf3":"0.015712269","Root1":"0.103147589","Root2":"0.092766163","Root3":"0.112469841"},{"Metabolite":"Glucose-6-phosphate","Acorn1":"0.0000859","Acorn2":"0.000136519","Acorn3":"0.000112847","Leaf1":"0.001058203","Leaf2":"0.001338813","Leaf3":"0.001209718","Root1":"0.000473495","Root2":"0.000579872","Root3":"0.000391872"},{"Metabolite":"Glycerol","Acorn1":"0.002941963","Acorn2":"0.004723008","Acorn3":"0.00287408","Leaf1":"0.002798503","Leaf2":"0.004080653","Leaf3":"0.002696516","Root1":"0.005862164","Root2":"0.006095605","Root3":"0.006506148"},{"Metabolite":"Fructose","Acorn1":"0.003233623","Acorn2":"0.005619345","Acorn3":"0.004196509","Leaf1":"0","Leaf2":"0","Leaf3":"0","Root1":"0.000952496","Root2":"0.000984398","Root3":"0.001021309"},{"Metabolite":"Fumaric acid","Acorn1":"0.001705578","Acorn2":"0.001965047","Acorn3":"0.001696236","Leaf1":"0.003357119","Leaf2":"0.001072761","Leaf3":"0.001177688","Root1":"0.001423644","Root2":"0.001208096","Root3":"0.001738493"},{"Metabolite":"Leucine","Acorn1":"0.001347343","Acorn2":"0.002940676","Acorn3":"0.001639812","Leaf1":"0.000349431","Leaf2":"0.000482541","Leaf3":"0.000280446","Root1":"0","Root2":"0","Root3":"0"},{"Metabolite":"Galactose","Acorn1":"0.01797514","Acorn2":"0.024166632","Acorn3":"0.01918404","Leaf1":"0.003142822","Leaf2":"0.003688113","Leaf3":"0.002601191","Root1":"0.018890402","Root2":"0.018722381","Root3":"0.019636166"},{"Metabolite":"myo-Inositol","Acorn1":"0.086229949","Acorn2":"0.083773062","Acorn3":"0.087456653","Leaf1":"0.06156464","Leaf2":"0.08454103","Leaf3":"0.059851294","Root1":"0.055120637","Root2":"0.048566711","Root3":"0.047274822"},{"Metabolite":"L-Proline","Acorn1":"0.003423836","Acorn2":"0.003181997","Acorn3":"0.003032771","Leaf1":"0.001368415","Leaf2":"0.001552144","Leaf3":"0.001113874","Root1":"0.002950815","Root2":"0.002585327","Root3":"0.003240482"},{"Metabolite":"Malic acid","Acorn1":"0.12554066","Acorn2":"0.114455377","Acorn3":"0.132948219","Leaf1":"0.130792759","Leaf2":"0.130013403","Leaf3":"0.123016584","Root1":"0.161807707","Root2":"0.155771384","Root3":"0.148492043"},{"Metabolite":"Asparagine","Acorn1":"0.007481716","Acorn2":"0.008722051","Acorn3":"0.00804037","Leaf1":"0.003387498","Leaf2":"0.003856097","Leaf3":"0.002387616","Root1":"0.010064088","Root2":"0.010751628","Root3":"0.012604908"},{"Metabolite":"Citric acid","Acorn1":"0.001293449","Acorn2":"0.001310031","Acorn3":"0.001766765","Leaf1":"0.136351733","Leaf2":"0.14139228","Leaf3":"0.137447351","Root1":"0.024552724","Root2":"0.025660983","Root3":"0.024853168"},{"Metabolite":"Glycolic acid","Acorn1":"0.000570639","Acorn2":"0.000551592","Acorn3":"0.000493707","Leaf1":"0.00030039","Leaf2":"0.000456924","Leaf3":"0.000370155","Root1":"0.001711592","Root2":"0.002014235","Root3":"0.001458117"},{"Metabolite":"Valine","Acorn1":"0.006340437","Acorn2":"0.005515922","Acorn3":"0.005289717","Leaf1":"0.000620534","Leaf2":"0.00068762","Leaf3":"0.000341936","Root1":"0.004867777","Root2":"0.008948519","Root3":"0.007418426"},{"Metabolite":"D-Cellobiose","Acorn1":"0","Acorn2":"0","Acorn3":"0","Leaf1":"0.002273183","Leaf2":"0.003561059","Leaf3":"0.003324302","Root1":"0","Root2":"0","Root3":"0"},{"Metabolite":"Lactic acid","Acorn1":"0.002884899","Acorn2":"0.002171894","Acorn3":"0.001763239","Leaf1":"0.002803623","Leaf2":"0.001528239","Leaf3":"0.001945222","Root1":"0.019760575","Root2":"0.018397203","Root3":"0.021211108"},{"Metabolite":"L-Threonine","Acorn1":"0.000339213","Acorn2":"0.000482643","Acorn3":"0.000316678","Leaf1":"0.000306793","Leaf2":"0.000297426","Leaf3":"0.000313075","Root1":"0.001058755","Root2":"0.001755345","Root3":"0.001315249"},{"Metabolite":"Gluconic acid","Acorn1":"0.000621363","Acorn2":"0.000720517","Acorn3":"0.000684137","Leaf1":"0.000512753","Leaf2":"0.000356869","Leaf3":"0.000436243","Root1":"0","Root2":"0","Root3":"0"},{"Metabolite":"Maltose","Acorn1":"0.034238362","Acorn2":"0.014755091","Acorn3":"0.02154678","Leaf1":"0.000525146","Leaf2":"0.000930556","Leaf3":"0.000781745","Root1":"0.000481951","Root2":"0.000407512","Root3":"0.0006454"},{"Metabolite":"Oxalic acid","Acorn1":"0.003075112","Acorn2":"0.002999282","Acorn3":"0.002539064","Leaf1":"0.002152468","Leaf2":"0.001473387","Leaf3":"0.003247829","Root1":"0.000676149","Root2":"0.000885547","Root3":"0.000541134"},{"Metabolite":"Sorbose","Acorn1":"0.000557958","Acorn2":"0.000706727","Acorn3":"0.000312446","Leaf1":"0.00071183","Leaf2":"0.000805933","Leaf3":"0.000842482","Root1":"0.127051422","Root2":"0.132645834","Root3":"0.128751206"},{"Metabolite":"Palmitic acid","Acorn1":"0.003148027","Acorn2":"0.003433661","Acorn3":"0.002986927","Leaf1":"0.001995825","Leaf2":"0.001696991","Leaf3":"0.002126236","Root1":"0.003457072","Root2":"0.003620513","Root3":"0.003284022"},{"Metabolite":"Glyceric acid","Acorn1":"0.000488214","Acorn2":"0.000430931","Acorn3":"0.000159044","Leaf1":"0.000398772","Leaf2":"0.001795961","Leaf3":"0.001696492","Root1":"0.000172007","Root2":"0.00018057","Root3":"0.000163315"},{"Metabolite":"Arabinose","Acorn1":"0.000478703","Acorn2":"0.000479196","Acorn3":"0.000391439","Leaf1":"0","Leaf2":"0","Leaf3":"0","Root1":"0.000464007","Root2":"0.000582327","Root3":"0.000480401"},{"Metabolite":"D(-)-Quinic acid","Acorn1":"0.079889511","Acorn2":"0.083428317","Acorn3":"0.07828781","Leaf1":"0.136351733","Leaf2":"0.141677345","Leaf3":"0.137896436","Root1":"0.050370389","Root2":"0.044963746","Root3":"0.051444982"},{"Metabolite":"Xylulose","Acorn1":"0.0000891","Acorn2":"0.000168236","Acorn3":"0.000104031","Leaf1":"0.000118074","Leaf2":"0.000150959","Leaf3":"0.0000997","Root1":"0.00013405","Root2":"0.000131288","Root3":"0.000106993"},{"Metabolite":"D-(+)-Galacturonic acid","Acorn1":"0.000104617","Acorn2":"0.000124108","Acorn3":"0.0000882","Leaf1":"0.017681699","Leaf2":"0.007522806","Leaf3":"0.013500926","Root1":"0.013766914","Root2":"0.014299305","Root3":"0.009000753"},{"Metabolite":"4-Aminobutyric acid (GABA)","Acorn1":"0.056429893","Acorn2":"0.047574825","Acorn3":"0.052897169","Leaf1":"0.001258845","Leaf2":"0.001367102","Leaf3":"0.001001542","Root1":"0.006362238","Root2":"0.006039013","Root3":"0.007361601"},{"Metabolite":"Mannitol","Acorn1":"0.002092344","Acorn2":"0.002237396","Acorn3":"0.002196996","Leaf1":"0.000585806","Leaf2":"0.000385402","Leaf3":"0.000228779","Root1":"0.00123238","Root2":"0.001167238","Root3":"0.001413789"},{"Metabolite":"L-Isoleucine","Acorn1":"0.000424809","Acorn2":"0.002999282","Acorn3":"0.000955676","Leaf1":"0.000242592","Leaf2":"0.000391921","Leaf3":"0.000583329","Root1":"0.002628083","Root2":"0.002379211","Root3":"0.002450071"},{"Metabolite":"cis-Aconitic acid","Acorn1":"0.001344173","Acorn2":"0.001158344","Acorn3":"0.001167264","Leaf1":"0.001033876","Leaf2":"0.000703688","Leaf3":"0.000896316","Root1":"0.000632687","Root2":"0.000519912","Root3":"0.000728306"},{"Metabolite":"L-Rhamnose","Acorn1":"0.018070247","Acorn2":"0.012824518","Acorn3":"0.014705413","Leaf1":"0.055001339","Leaf2":"0.050752983","Leaf3":"0.050937535","Root1":"0.006824884","Root2":"0.006989843","Root3":"0.007554768"},{"Metabolite":"Oleic acid","Acorn1":"0.004311497","Acorn2":"0.005584871","Acorn3":"0.005360246","Leaf1":"0.005438283","Leaf2":"0.003888588","Leaf3":"0.004446679","Root1":"0.006712496","Root2":"0.007197697","Root3":"0.006440189"},{"Metabolite":"Sorbitol","Acorn1":"0.000596001","Acorn2":"0.000461958","Acorn3":"0.000507813","Leaf1":"0.000208061","Leaf2":"0.000138482","Leaf3":"0.000168785","Root1":"0.000451149","Root2":"0.000496942","Root3":"0.000484398"},{"Metabolite":"Salicylic acid","Acorn1":"0","Acorn2":"0","Acorn3":"0","Leaf1":"0","Leaf2":"0","Leaf3":"0","Root1":"0.000933461","Root2":"0.000824412","Root3":"0.000810302"},{"Metabolite":"Glucaric acid","Acorn1":"0.001230045","Acorn2":"0.001410008","Acorn3":"0.001414118","Leaf1":"0","Leaf2":"0","Leaf3":"0","Root1":"0","Root2":"0","Root3":"0"},{"Metabolite":"Galactaric acid","Acorn1":"0.001547067","Acorn2":"0.001630644","Acorn3":"0.00156223","Leaf1":"0.001850762","Leaf2":"0.001085473","Leaf3":"0.001388389","Root1":"0.000321611","Root2":"0.000345698","Root3":"0.000323607"},{"Metabolite":"Galactonic acid","Acorn1":"0.012585768","Acorn2":"0.014410346","Acorn3":"0.013012704","Leaf1":"0.001100997","Leaf2":"0.003502165","Leaf3":"0.000714475","Root1":"0","Root2":"0","Root3":"0"},{"Metabolite":"Maleic acid","Acorn1":"0.004660221","Acorn2":"0.004860906","Acorn3":"0.004408097","Leaf1":"0.019272965","Leaf2":"0.009475763","Leaf3":"0.007413349","Root1":"0.013540445","Root2":"0.013667987","Root3":"0.012087224"},{"Metabolite":"Gallic acid","Acorn1":"0.016897266","Acorn2":"0.015996173","Acorn3":"0.015022796","Leaf1":"0.008819427","Leaf2":"0.004668857","Leaf3":"0.00670561","Root1":"0.001528188","Root2":"0.00182855","Root3":"0.001390889"},{"Metabolite":"Stearic acid","Acorn1":"0.000925704","Acorn2":"0.00159617","Acorn3":"0.001276585","Leaf1":"0.00106985","Leaf2":"0.001067972","Leaf3":"0.001588343","Root1":"0.002641768","Root2":"0.002232248","Root3":"0.002805032"},{"Metabolite":"Linoleic Acid","Acorn1":"0.042520267","Acorn2":"0.051710555","Acorn3":"0.070251199","Leaf1":"0.109548892","Leaf2":"0.074350272","Leaf3":"0.072809208","Root1":"0.041213576","Root2":"0.046834279","Root3":"0.019566238"},{"Metabolite":"Ribonic acid","Acorn1":"0.001366364","Acorn2":"0.001351401","Acorn3":"0.001184897","Leaf1":"0.000801084","Leaf2":"0.000697928","Leaf3":"0.000709877","Root1":"0.000480244","Root2":"0.000466092","Root3":"0.000419288"},{"Metabolite":"D-Erythrose","Acorn1":"0.000213039","Acorn2":"0.000230979","Acorn3":"0.000209825","Leaf1":"0.000188936","Leaf2":"0.000188489","Leaf3":"0.00018698","Root1":"0.0000973","Root2":"0.000103295","Root3":"0.000112091"},{"Metabolite":"Maltotriose","Acorn1":"0.005008946","Acorn2":"0.008515204","Acorn3":"0.005430776","Leaf1":"0.000600452","Leaf2":"0.001288181","Leaf3":"0.001074663","Root1":"0.000413592","Root2":"0.000499124","Root3":"0.000640359"},{"Metabolite":"Pyroglutamic acid","Acorn1":"0.008654697","Acorn2":"0.006136463","Acorn3":"0.006947162","Leaf1":"0","Leaf2":"0","Leaf3":"0","Root1":"0.004048795","Root2":"0.004468834","Root3":"0.003819925"},{"Metabolite":"Melibiose","Acorn1":"0.005991713","Acorn2":"0.00334058","Acorn3":"0.005430776","Leaf1":"0.001191369","Leaf2":"0.001886983","Leaf3":"0.001912743","Root1":"0.000244282","Root2":"0.000178961","Root3":"0.000330314"},{"Metabolite":"Catechin","Acorn1":"0.006594055","Acorn2":"0.004929855","Acorn3":"0.006171336","Leaf1":"0.058100218","Leaf2":"0.021164892","Leaf3":"0.038245339","Root1":"0.059259023","Root2":"0.064415634","Root3":"0.055342684"},{"Metabolite":"Viburnitol","Acorn1":"0.041529865","Acorn2":"0.073085964","Acorn3":"0.05430776","Leaf1":"0.107000578","Leaf2":"0.083983245","Leaf3":"0.089356059","Root1":"0.020253323","Root2":"0.028947149","Root3":"0.034895431"},{"Metabolite":"Epigallocatechin","Acorn1":"0","Acorn2":"0","Acorn3":"0","Leaf1":"0.010977509","Leaf2":"0.018590712","Leaf3":"0.017312681","Root1":"0.003746992","Root2":"0.003881178","Root3":"0.003426823"},{"Metabolite":"Tridecane","Acorn1":"0.017792474","Acorn2":"0.010658668","Acorn3":"0.029095857","Leaf1":"0.000359298","Leaf2":"0.007808246","Leaf3":"0.004010303","Root1":"0.009605598","Root2":"0.008651487","Root3":"0.010863739"},{"Metabolite":"Anthraquinone","Acorn1":"0","Acorn2":"0","Acorn3":"0","Leaf1":"0.001586214","Leaf2":"0.003341128","Leaf3":"0.002725863","Root1":"0","Root2":"0","Root3":"0"}],

"Metabolites":[{"Metabolite":"Pyruvic acid","retention index":"11.59","quantified m/z":"147,217,133","PubChem ID":"","KEGG ID":"C00022"},{"Metabolite":"L-Glutamic acid","retention index":"25.23","quantified m/z":"246,147,128","PubChem ID":"","KEGG ID":"C00025"},{"Metabolite":"Glucose","retention index":"31.35","quantified m/z":"319,205,147","PubChem ID":"","KEGG ID":"C00031"},{"Metabolite":"Alanine","retention index":"12.13","quantified m/z":"116,190,75","PubChem ID":"","KEGG ID":"C00041"},{"Metabolite":"Succinic acid","retention index":"18.4","quantified m/z":"147,247,75","PubChem ID":"","KEGG ID":"C00042"},{"Metabolite":"Aspartic acid","retention index":"23.32","quantified m/z":"232,218,147","PubChem ID":"","KEGG ID":"C00049"},{"Metabolite":"L-Serine","retention index":"19.74","quantified m/z":"204,218,147","PubChem ID":"","KEGG ID":"C00065"},{"Metabolite":"L(+)-Ascorbic acid","retention index":"32.13","quantified m/z":"332,147,205","PubChem ID":"","KEGG ID":"C00072"},{"Metabolite":"L-Phenylalanine","retention index":"25.25","quantified m/z":"218,192,266","PubChem ID":"","KEGG ID":"C00079"},{"Metabolite":"Urea","retention index":"16.82","quantified m/z":"147,189,171","PubChem ID":"","KEGG ID":"C00086"},{"Metabolite":"Sucrose","retention index":"43.56","quantified m/z":"361,217,437","PubChem ID":"","KEGG ID":"C00089"},{"Metabolite":"Glucose-6-phosphate","retention index":"39.08","quantified m/z":"387,299,357","PubChem ID":"","KEGG ID":"C00092"},{"Metabolite":"Glycerol","retention index":"17.6","quantified m/z":"205,218,133","PubChem ID":"","KEGG ID":"C00116"},{"Metabolite":"Fructose","retention index":"29.33","quantified m/z":"217,437,147","PubChem ID":"","KEGG ID":"C00095"},{"Metabolite":"Fumaric acid","retention index":"23.19","quantified m/z":"156,147,232","PubChem ID":"","KEGG ID":"C00122"},{"Metabolite":"Leucine","retention index":"17.39","quantified m/z":"158,147,232","PubChem ID":"","KEGG ID":"C00123"},{"Metabolite":"Galactose","retention index":"31.2","quantified m/z":"319,205,147","PubChem ID":"","KEGG ID":"C00124"},{"Metabolite":"myo-Inositol","retention index":"31.65","quantified m/z":"305,318,217","PubChem ID":"","KEGG ID":"C00137"},{"Metabolite":"L-Proline","retention index":"17.87","quantified m/z":"142,147,75","PubChem ID":"","KEGG ID":"C00148"},{"Metabolite":"Malic acid","retention index":"22.7","quantified m/z":"147,233,245","PubChem ID":"","KEGG ID":"C00149"},{"Metabolite":"Asparagine","retention index":"26.24","quantified m/z":"231,116,132","PubChem ID":"","KEGG ID":"C00152"},{"Metabolite":"Citric acid","retention index":"29.5","quantified m/z":"273,147,347","PubChem ID":"","KEGG ID":"C00158"},{"Metabolite":"Glycolic acid","retention index":"11.21","quantified m/z":"147,205,177","PubChem ID":"","KEGG ID":"C00160"},{"Metabolite":"Valine","retention index":"15.78","quantified m/z":"144,218,75","PubChem ID":"","KEGG ID":"C00183"},{"Metabolite":"D-Cellobiose","retention index":"44.79","quantified m/z":"204,361,217","PubChem ID":"","KEGG ID":"C00185"},{"Metabolite":"Lactic acid","retention index":"10.69","quantified m/z":"147,117,191","PubChem ID":"","KEGG ID":"C00186"},{"Metabolite":"L-Threonine","retention index":"20.38","quantified m/z":"218,291,117","PubChem ID":"","KEGG ID":"C00188"},{"Metabolite":"Gluconic acid","retention index":"33.3073","quantified m/z":"292,319,147","PubChem ID":"","KEGG ID":"C00198"},{"Metabolite":"Maltose","retention index":"44.89","quantified m/z":"361,204,217","PubChem ID":"","KEGG ID":"C00208"},{"Metabolite":"Oxalic acid","retention index":"13.35","quantified m/z":"147,133,220","PubChem ID":"","KEGG ID":"C00209"},{"Metabolite":"Sorbose","retention index":"31.08","quantified m/z":"217,307,103","PubChem ID":"","KEGG ID":"C00247"},{"Metabolite":"Palmitic acid","retention index":"33.5","quantified m/z":"313,117,129","PubChem ID":"","KEGG ID":"C00249"},{"Metabolite":"Glyceric acid","retention index":"19.03","quantified m/z":"292,147,189","PubChem ID":"","KEGG ID":"C00258"},{"Metabolite":"Arabinose","retention index":"26.34","quantified m/z":"307,217,103","PubChem ID":"","KEGG ID":"C00259"},{"Metabolite":"D(-)-Quinic acid","retention index":"30.37","quantified m/z":"345,255,147","PubChem ID":"","KEGG ID":"C00296"},{"Metabolite":"Xylulose","retention index":"26.62","quantified m/z":"205,147,263","PubChem ID":"","KEGG ID":"C00310"},{"Metabolite":"D-(+)-Galacturonic acid","retention index":"39.8","quantified m/z":"217,204,292","PubChem ID":"","KEGG ID":"C00333"},{"Metabolite":"4-Aminobutyric acid (GABA)","retention index":"23.37","quantified m/z":"174,304,147","PubChem ID":"","KEGG ID":"C00334"},{"Metabolite":"Mannitol","retention index":"31.91","quantified m/z":"319,205,217","PubChem ID":"","KEGG ID":"C00392"},{"Metabolite":"L-Isoleucine","retention index":"17.94","quantified m/z":"158,147,218","PubChem ID":"","KEGG ID":"C00407"},{"Metabolite":"cis-Aconitic acid","retention index":"27.69","quantified m/z":"147,229,375","PubChem ID":"","KEGG ID":"C00417"},{"Metabolite":"L-Rhamnose","retention index":"33.96","quantified m/z":"204,319,220","PubChem ID":"","KEGG ID":"C00507"},{"Metabolite":"Oleic acid","retention index":"36.6","quantified m/z":"339,129,117","PubChem ID":"","KEGG ID":"C00712"},{"Metabolite":"Sorbitol","retention index":"32.05","quantified m/z":"319,147,217","PubChem ID":"","KEGG ID":"C00794"},{"Metabolite":"Salicylic acid","retention index":"27.97","quantified m/z":"267,370,193","PubChem ID":"","KEGG ID":"C00805"},{"Metabolite":"Glucaric acid","retention index":"33.63","quantified m/z":"333,292,305","PubChem ID":"","KEGG ID":"C00818"},{"Metabolite":"Galactaric acid","retention index":"39.8","quantified m/z":"217,204,292","PubChem ID":"","KEGG ID":"C00879"},{"Metabolite":"Galactonic acid","retention index":"30.89","quantified m/z":"205,275,147","PubChem ID":"","KEGG ID":"C00880"},{"Metabolite":"Maleic acid","retention index":"18.19","quantified m/z":"147,245,75","PubChem ID":"","KEGG ID":"C01384"},{"Metabolite":"Gallic acid","retention index":"32.17","quantified m/z":"458,281,443","PubChem ID":"","KEGG ID":"C01424"},{"Metabolite":"Stearic acid","retention index":"37.0349","quantified m/z":"341,117,129","PubChem ID":"","KEGG ID":"C01530"},{"Metabolite":"Linoleic Acid","retention index":"18.36","quantified m/z":"294,263,109","PubChem ID":"","KEGG ID":"C01595"},{"Metabolite":"Ribonic acid","retention index":"28.39","quantified m/z":"292,217,147","PubChem ID":"","KEGG ID":"C01685"},{"Metabolite":"D-Erythrose","retention index":"21.49","quantified m/z":"147,201,117","PubChem ID":"","KEGG ID":"C01796"},{"Metabolite":"Maltotriose","retention index":"44.19","quantified m/z":"361,204,217","PubChem ID":"","KEGG ID":"C01835"},{"Metabolite":"Pyroglutamic acid","retention index":"23.19","quantified m/z":"156,147,232","PubChem ID":"","KEGG ID":"C01879"},{"Metabolite":"Melibiose","retention index":"44.27","quantified m/z":"204,217,147","PubChem ID":"","KEGG ID":"C05402"},{"Metabolite":"Catechin","retention index":"46.1","quantified m/z":"368,355,204","PubChem ID":"","KEGG ID":"C06562"},{"Metabolite":"Viburnitol","retention index":"32.5","quantified m/z":"217,191,204","PubChem ID":"","KEGG ID":"C08259"},{"Metabolite":"Epigallocatechin","retention index":"46.65","quantified m/z":"456,355,345","PubChem ID":"","KEGG ID":"C12136"},{"Metabolite":"Tridecane","retention index":"9.82","quantified m/z":"112,98,85","PubChem ID":"","KEGG ID":"C13834"},{"Metabolite":"Anthraquinone","retention index":"46.26","quantified m/z":"369,267,204","PubChem ID":"","KEGG ID":"C16207"}]
}

}