{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000309","ANALYSIS_ID":"AN000489","VERSION":"1","CREATED_ON":"January 11, 2016, 7:34 pm"},

"PROJECT":{"PROJECT_TITLE":"Metabolome analysis of vancomycin-intermediate Staphylococcus aureus (VISA) strains","PROJECT_SUMMARY":"GC/MS analysis of metabolites isolated from VISA mutants of Staphylococcus aureus hVISA strain MM66, compared to its parent strain MM66","INSTITUTE":"Oklahoma State University, Stillwater, OK","LAST_NAME":"Gustafson","FIRST_NAME":"John","ADDRESS":"246C Noble Research Center Oklahoma State University Stillwater, OK 74078-3035","EMAIL":"john.gustafson@okstate.edu","PHONE":"405-744-6189"},

"STUDY":{"STUDY_TITLE":"Metabolome of three Vancomycin-intermediate Staphylococcus aureus (VISA) mutants compared with the parent strain MM66","STUDY_SUMMARY":"Vancomycin-intermediate Staphylococcus aureus (VISA) evolve in a strain-specific manner and acquire mutations that lead to alterations in cell wall metabolism that reduce susceptibility to vancomycin. We had earlier isolated several VISA mutant strains of the clinical hVISA strain MM66. This study is aimed at analyzing the metabolome of these mutants in comparison to the parent strain.","INSTITUTE":"Oklahoma State University, Stillwater, OK","LAST_NAME":"Gustafson","FIRST_NAME":"John","ADDRESS":"246C Noble Research Center Oklahoma State University Stillwater, OK 74078-3035","EMAIL":"john.gustafson@okstate.edu","PHONE":"405-744-6189"},

"SUBJECT":{"SUBJECT_TYPE":"Bacteria","SUBJECT_SPECIES":"Staphylococcus aureus","TAXONOMY_ID":"1457394"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"MM66-2",
"Sample ID":"MM66-2S1",
"Factors":{"source":"mutant","type":"VISA2"}
},
{
"Subject ID":"MM66-2",
"Sample ID":"MM66-2S2",
"Factors":{"source":"mutant","type":"VISA2"}
},
{
"Subject ID":"MM66-2",
"Sample ID":"MM66-2S3",
"Factors":{"source":"mutant","type":"VISA2"}
},
{
"Subject ID":"MM66-3",
"Sample ID":"MM66-3S1",
"Factors":{"source":"mutant","type":"VISA3"}
},
{
"Subject ID":"MM66-3",
"Sample ID":"MM66-3S2",
"Factors":{"source":"mutant","type":"VISA3"}
},
{
"Subject ID":"MM66-3",
"Sample ID":"MM66-3S3",
"Factors":{"source":"mutant","type":"VISA3"}
},
{
"Subject ID":"MM66-4",
"Sample ID":"MM66-4S1",
"Factors":{"source":"mutant","type":"VISA4"}
},
{
"Subject ID":"MM66-4",
"Sample ID":"MM66-4S2",
"Factors":{"source":"mutant","type":"VISA4"}
},
{
"Subject ID":"MM66-4",
"Sample ID":"MM66-4S3",
"Factors":{"source":"mutant","type":"VISA4"}
},
{
"Subject ID":"MM66",
"Sample ID":"MM66-S1",
"Factors":{"source":"parent","type":"hVISA"}
},
{
"Subject ID":"MM66",
"Sample ID":"MM66-S2",
"Factors":{"source":"parent","type":"hVISA"}
},
{
"Subject ID":"MM66",
"Sample ID":"MM66-S3",
"Factors":{"source":"parent","type":"hVISA"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"MM66 VISA selected on 3 mg/l vancomycin"},

"TREATMENT":{"TREATMENT_SUMMARY":"MM66 VISA selected on 3 mg/l vancomycin"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"The sample extraction was referred to the procedure of Roessner et al. (2000, 2001) with minor changes: About 10 mg (DW) of S. aureus cells were crashed in the mill (Model, Manufacturer), and then sonicated with the addition of 1.5 ml of 70% methanol for 10 min at 600C, followed by extraction with 1.5 ml water at room temperature. Both extracts were combined and dried in vacuum. Prior to GC/MS analysis, dried polar extracts were derivatized with 80 µl Methoxyamine hydrochloride (20mg ml-1) for 60 min at 400C and then with 80 µl MSTFA at 650C for 40 min."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"GC","INSTRUMENT_NAME":"Agilent 6890N","COLUMN_NAME":"Agilent HP5-MS","FLOW_RATE":"1.3 ml min-1"},

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

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Agilent 5973","INSTRUMENT_TYPE":"Single quadrupole","MS_TYPE":"EI","ION_MODE":"POSITIVE","ION_SOURCE_TEMPERATURE":"230C","SCANNING_RANGE":"50-800 m/z"},

"MS_METABOLITE_DATA":{
"Units":"relative concentration/10mg DW",

"Data":[{"Metabolite":"11-Octadecenoic acid","MM66-2S1":"0.9","MM66-2S2":"1.2","MM66-2S3":"1.4","MM66-3S1":"ND","MM66-3S2":"ND","MM66-3S3":"ND","MM66-4S1":"7.4","MM66-4S2":"5.3","MM66-4S3":"7.1","MM66-S1":"2.2","MM66-S2":"1.9","MM66-S3":"3.1"},{"Metabolite":"1-Methyl-beta-D-galactopyranoside","MM66-2S1":"101.3","MM66-2S2":"153.1","MM66-2S3":"86.0","MM66-3S1":"73.3","MM66-3S2":"92.1","MM66-3S3":"52.5","MM66-4S1":"11.3","MM66-4S2":"5.9","MM66-4S3":"15.6","MM66-S1":"316.1","MM66-S2":"356.2","MM66-S3":"243.4"},{"Metabolite":"1-Monohexadecanoylglycerol","MM66-2S1":"6.2","MM66-2S2":"5.1","MM66-2S3":"3.4","MM66-3S1":"4.4","MM66-3S2":"3.1","MM66-3S3":"7.8","MM66-4S1":"2.4","MM66-4S2":"1.1","MM66-4S3":"2.3","MM66-S1":"5.4","MM66-S2":"2.1","MM66-S3":"4.0"},{"Metabolite":"1-Monooctadecanoylglycerol","MM66-2S1":"10.4","MM66-2S2":"11.0","MM66-2S3":"10.8","MM66-3S1":"10.1","MM66-3S2":"7.3","MM66-3S3":"11.6","MM66-4S1":"9.6","MM66-4S2":"5.0","MM66-4S3":"7.4","MM66-S1":"6.2","MM66-S2":"13.4","MM66-S3":"9.8"},{"Metabolite":"2(1H)-Pyrimidinone, 1-b-D-ribofuranosyl-4-hydroxy-5'-P","MM66-2S1":"10.5","MM66-2S2":"6.5","MM66-2S3":"9.3","MM66-3S1":"ND","MM66-3S2":"ND","MM66-3S3":"ND","MM66-4S1":"ND","MM66-4S2":"ND","MM66-4S3":"ND","MM66-S1":"7.4","MM66-S2":"5.2","MM66-S3":"8.8"},{"Metabolite":"2,4,6-Tri-tert.-butylbenzenethiol","MM66-2S1":"9.2","MM66-2S2":"7.2","MM66-2S3":"12.3","MM66-3S1":"7.1","MM66-3S2":"6.5","MM66-3S3":"6.9","MM66-4S1":"5.6","MM66-4S2":"3.9","MM66-4S3":"4.7","MM66-S1":"11.8","MM66-S2":"13.4","MM66-S3":"6.8"},{"Metabolite":"2,4-hydroxybenzoic acid","MM66-2S1":"ND","MM66-2S2":"ND","MM66-2S3":"ND","MM66-3S1":"3.0","MM66-3S2":"2.3","MM66-3S3":"2.7","MM66-4S1":"9.1","MM66-4S2":"8.1","MM66-4S3":"7.4","MM66-S1":"12.7","MM66-S2":"8.4","MM66-S3":"10.3"},{"Metabolite":"2,4-hydroxybutanoic acid","MM66-2S1":"2.2","MM66-2S2":"1.8","MM66-2S3":"2.5","MM66-3S1":"11.5","MM66-3S2":"8.3","MM66-3S3":"8.1","MM66-4S1":"ND","MM66-4S2":"ND","MM66-4S3":"ND","MM66-S1":"5.8","MM66-S2":"6.9","MM66-S3":"6.4"},{"Metabolite":"2-Amino-4,6-dihydroxypyrimidine","MM66-2S1":"1.7","MM66-2S2":"2.4","MM66-2S3":"1.2","MM66-3S1":"2.2","MM66-3S2":"2.0","MM66-3S3":"1.8","MM66-4S1":"ND","MM66-4S2":"ND","MM66-4S3":"ND","MM66-S1":"2.6","MM66-S2":"3.1","MM66-S3":"1.8"},{"Metabolite":"2-Aminoadipic acid","MM66-2S1":"17.3","MM66-2S2":"16.9","MM66-2S3":"24.6","MM66-3S1":"14.5","MM66-3S2":"13.7","MM66-3S3":"20.1","MM66-4S1":"ND","MM66-4S2":"ND","MM66-4S3":"ND","MM66-S1":"46.7","MM66-S2":"50.0","MM66-S3":"38.3"},{"Metabolite":"2-Aminobutyric acid","MM66-2S1":"ND","MM66-2S2":"ND","MM66-2S3":"ND","MM66-3S1":"ND","MM66-3S2":"ND","MM66-3S3":"ND","MM66-4S1":"ND","MM66-4S2":"ND","MM66-4S3":"ND","MM66-S1":"37.7","MM66-S2":"33.7","MM66-S3":"43.3"},{"Metabolite":"2-hydroxy-1,3-propanediylphosphate","MM66-2S1":"77.7","MM66-2S2":"86.2","MM66-2S3":"83.1","MM66-3S1":"20.9","MM66-3S2":"19.2","MM66-3S3":"15.8","MM66-4S1":"ND","MM66-4S2":"ND","MM66-4S3":"ND","MM66-S1":"71.0","MM66-S2":"60.3","MM66-S3":"45.5"},{"Metabolite":"2-hydroxybutanoic acid","MM66-2S1":"1.9","MM66-2S2":"2.1","MM66-2S3":"1.5","MM66-3S1":"1.6","MM66-3S2":"3.7","MM66-3S3":"1.2","MM66-4S1":"ND","MM66-4S2":"ND","MM66-4S3":"ND","MM66-S1":"2.9","MM66-S2":"2.4","MM66-S3":"6.1"},{"Metabolite":"2-hydroxyglutaric acid","MM66-2S1":"30.3","MM66-2S2":"30.3","MM66-2S3":"41.9","MM66-3S1":"32.5","MM66-3S2":"40.3","MM66-3S3":"36.3","MM66-4S1":"1.9","MM66-4S2":"2.3","MM66-4S3":"1.9","MM66-S1":"84.8","MM66-S2":"112.7","MM66-S3":"93.4"},{"Metabolite":"2-methyl-2,3-hydroxypropanoic acid","MM66-2S1":"40.3","MM66-2S2":"58.5","MM66-2S3":"31.7","MM66-3S1":"35.2","MM66-3S2":"37.1","MM66-3S3":"33.4","MM66-4S1":"5.4","MM66-4S2":"3.2","MM66-4S3":"4.3","MM66-S1":"25.3","MM66-S2":"31.1","MM66-S3":"24.4"},{"Metabolite":"2-methyl-2-hydroxybutanoic acid","MM66-2S1":"2.0","MM66-2S2":"1.2","MM66-2S3":"1.6","MM66-3S1":"ND","MM66-3S2":"ND","MM66-3S3":"ND","MM66-4S1":"ND","MM66-4S2":"ND","MM66-4S3":"ND","MM66-S1":"1.5","MM66-S2":"2.3","MM66-S3":"1.7"},{"Metabolite":"2-Methylserine","MM66-2S1":"18.6","MM66-2S2":"25.4","MM66-2S3":"15.2","MM66-3S1":"26.9","MM66-3S2":"20.2","MM66-3S3":"22.7","MM66-4S1":"ND","MM66-4S2":"ND","MM66-4S3":"ND","MM66-S1":"10.4","MM66-S2":"11.3","MM66-S3":"8.8"},{"Metabolite":"2-oxy-3-hydroxypropylphosphate","MM66-2S1":"ND","MM66-2S2":"ND","MM66-2S3":"ND","MM66-3S1":"ND","MM66-3S2":"ND","MM66-3S3":"ND","MM66-4S1":"ND","MM66-4S2":"ND","MM66-4S3":"ND","MM66-S1":"1.1","MM66-S2":"4.6","MM66-S3":"1.8"},{"Metabolite":"2-PGA","MM66-2S1":"7.7","MM66-2S2":"6.4","MM66-2S3":"9.7","MM66-3S1":"8.2","MM66-3S2":"12.0","MM66-3S3":"7.1","MM66-4S1":"ND","MM66-4S2":"ND","MM66-4S3":"ND","MM66-S1":"5.9","MM66-S2":"9.7","MM66-S3":"5.6"},{"Metabolite":"2-Pyrrolidone-5-carboxylic acid","MM66-2S1":"16.4","MM66-2S2":"28.7","MM66-2S3":"17.9","MM66-3S1":"17.8","MM66-3S2":"43.9","MM66-3S3":"21.9","MM66-4S1":"ND","MM66-4S2":"ND","MM66-4S3":"ND","MM66-S1":"ND","MM66-S2":"ND","MM66-S3":"ND"},{"Metabolite":"3-Hydroxypyruvic acid","MM66-2S1":"1.0","MM66-2S2":"0.7","MM66-2S3":"0.7","MM66-3S1":"ND","MM66-3S2":"ND","MM66-3S3":"ND","MM66-4S1":"5.9","MM66-4S2":"3.1","MM66-4S3":"7.3","MM66-S1":"ND","MM66-S2":"ND","MM66-S3":"ND"},{"Metabolite":"3-PGA","MM66-2S1":"90.3","MM66-2S2":"146.8","MM66-2S3":"110.6","MM66-3S1":"64.3","MM66-3S2":"57.6","MM66-3S3":"52.5","MM66-4S1":"2.1","MM66-4S2":"1.9","MM66-4S3":"1.2","MM66-S1":"98.8","MM66-S2":"196.4","MM66-S3":"164.6"},{"Metabolite":"4,5-dimethyl-2,6-hydroxypyrimidine","MM66-2S1":"1.0","MM66-2S2":"1.3","MM66-2S3":"1.2","MM66-3S1":"0.9","MM66-3S2":"1.1","MM66-3S3":"1.1","MM66-4S1":"ND","MM66-4S2":"ND","MM66-4S3":"ND","MM66-S1":"1.9","MM66-S2":"1.1","MM66-S3":"1.0"},{"Metabolite":"4,8-hydroxy-2-Quinolinecarboxylic acid","MM66-2S1":"8.6","MM66-2S2":"13.4","MM66-2S3":"14.8","MM66-3S1":"15.4","MM66-3S2":"9.7","MM66-3S3":"10.6","MM66-4S1":"7.8","MM66-4S2":"6.2","MM66-4S3":"12.9","MM66-S1":"29.6","MM66-S2":"16.8","MM66-S3":"13.9"},{"Metabolite":"4-hydroxyproline","MM66-2S1":"1.0","MM66-2S2":"1.2","MM66-2S3":"0.9","MM66-3S1":"ND","MM66-3S2":"ND","MM66-3S3":"ND","MM66-4S1":"41.7","MM66-4S2":"29.4","MM66-4S3":"20.1","MM66-S1":"0.5","MM66-S2":"0.7","MM66-S3":"0.5"},{"Metabolite":"4-methyl-2-hydroxypentanoic acid","MM66-2S1":"1.4","MM66-2S2":"1.6","MM66-2S3":"1.8","MM66-3S1":"1.2","MM66-3S2":"1.0","MM66-3S3":"0.8","MM66-4S1":"ND","MM66-4S2":"ND","MM66-4S3":"ND","MM66-S1":"2.3","MM66-S2":"1.8","MM66-S3":"2.5"},{"Metabolite":"5-Methylthioadenosine","MM66-2S1":"5.4","MM66-2S2":"6.2","MM66-2S3":"7.4","MM66-3S1":"6.9","MM66-3S2":"7.1","MM66-3S3":"6.0","MM66-4S1":"1.3","MM66-4S2":"1.9","MM66-4S3":"2.0","MM66-S1":"5.2","MM66-S2":"5.6","MM66-S3":"4.4"},{"Metabolite":"Adenine","MM66-2S1":"310.9","MM66-2S2":"315.4","MM66-2S3":"241.8","MM66-3S1":"169.7","MM66-3S2":"211.2","MM66-3S3":"144.2","MM66-4S1":"65.0","MM66-4S2":"73.9","MM66-4S3":"111.6","MM66-S1":"455.0","MM66-S2":"497.4","MM66-S3":"347.2"},{"Metabolite":"Adenosine","MM66-2S1":"1527.9","MM66-2S2":"1105.5","MM66-2S3":"2167.3","MM66-3S1":"1395.9","MM66-3S2":"1212.3","MM66-3S3":"1567.2","MM66-4S1":"526.4","MM66-4S2":"355.2","MM66-4S3":"421.8","MM66-S1":"1054.8","MM66-S2":"2155.2","MM66-S3":"1715.6"},{"Metabolite":"a-Glycerophosphorylglycerol","MM66-2S1":"22.9","MM66-2S2":"33.7","MM66-2S3":"39.8","MM66-3S1":"8.6","MM66-3S2":"3.2","MM66-3S3":"3.5","MM66-4S1":"ND","MM66-4S2":"ND","MM66-4S3":"ND","MM66-S1":"32.9","MM66-S2":"24.2","MM66-S3":"27.2"},{"Metabolite":"a-Ketoglutaric acid","MM66-2S1":"70.2","MM66-2S2":"68.3","MM66-2S3":"86.7","MM66-3S1":"122.5","MM66-3S2":"88.7","MM66-3S3":"103.1","MM66-4S1":"3.0","MM66-4S2":"2.7","MM66-4S3":"3.4","MM66-S1":"66.1","MM66-S2":"77.0","MM66-S3":"48.0"},{"Metabolite":"alanine","MM66-2S1":"2520.9","MM66-2S2":"3244.7","MM66-2S3":"2181.2","MM66-3S1":"2533.3","MM66-3S2":"2672.7","MM66-3S3":"3178.4","MM66-4S1":"174.2","MM66-4S2":"114.0","MM66-4S3":"158.2","MM66-S1":"1753.9","MM66-S2":"2171.4","MM66-S3":"2318.3"},{"Metabolite":"Arabinofuranose","MM66-2S1":"54.9","MM66-2S2":"71.9","MM66-2S3":"35.6","MM66-3S1":"43.3","MM66-3S2":"49.1","MM66-3S3":"55.1","MM66-4S1":"ND","MM66-4S2":"ND","MM66-4S3":"ND","MM66-S1":"49.4","MM66-S2":"69.5","MM66-S3":"33.9"},{"Metabolite":"Arabitol","MM66-2S1":"20.2","MM66-2S2":"29.8","MM66-2S3":"29.4","MM66-3S1":"1.9","MM66-3S2":"1.7","MM66-3S3":"2.4","MM66-4S1":"1.2","MM66-4S2":"1.0","MM66-4S3":"0.9","MM66-S1":"29.1","MM66-S2":"30.9","MM66-S3":"25.7"},{"Metabolite":"Asparagine","MM66-2S1":"94.5","MM66-2S2":"119.7","MM66-2S3":"83.2","MM66-3S1":"190.5","MM66-3S2":"124.7","MM66-3S3":"144.6","MM66-4S1":"2.5","MM66-4S2":"2.9","MM66-4S3":"4.9","MM66-S1":"120.6","MM66-S2":"92.7","MM66-S3":"80.8"},{"Metabolite":"Aspartic acid","MM66-2S1":"20141.7","MM66-2S2":"22565.0","MM66-2S3":"24065.5","MM66-3S1":"24314.1","MM66-3S2":"17879.5","MM66-3S3":"19289.0","MM66-4S1":"1492.1","MM66-4S2":"929.5","MM66-4S3":"1042.7","MM66-S1":"26804.9","MM66-S2":"27460.7","MM66-S3":"20995.9"},{"Metabolite":"B-alanine","MM66-2S1":"8.9","MM66-2S2":"6.5","MM66-2S3":"5.9","MM66-3S1":"14.1","MM66-3S2":"11.5","MM66-3S3":"13.4","MM66-4S1":"0.7","MM66-4S2":"0.4","MM66-4S3":"0.7","MM66-S1":"29.1","MM66-S2":"39.9","MM66-S3":"37.4"},{"Metabolite":"Benzoic acid","MM66-2S1":"10.5","MM66-2S2":"7.7","MM66-2S3":"8.8","MM66-3S1":"7.6","MM66-3S2":"8.2","MM66-3S3":"12.7","MM66-4S1":"7.5","MM66-4S2":"3.2","MM66-4S3":"5.3","MM66-S1":"8.2","MM66-S2":"10.2","MM66-S3":"9.1"},{"Metabolite":"b-Lactic 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acid","MM66-2S1":"7.1","MM66-2S2":"8.6","MM66-2S3":"8.4","MM66-3S1":"7.3","MM66-3S2":"12.6","MM66-3S3":"10.5","MM66-4S1":"0.3","MM66-4S2":"0.2","MM66-4S3":"0.2","MM66-S1":"6.5","MM66-S2":"8.9","MM66-S3":"5.9"},{"Metabolite":"Threonine","MM66-2S1":"4.2","MM66-2S2":"5.5","MM66-2S3":"5.4","MM66-3S1":"5.8","MM66-3S2":"3.0","MM66-3S3":"5.6","MM66-4S1":"0.9","MM66-4S2":"0.7","MM66-4S3":"0.7","MM66-S1":"4.6","MM66-S2":"7.2","MM66-S3":"4.3"},{"Metabolite":"Thymine","MM66-2S1":"22.3","MM66-2S2":"25.2","MM66-2S3":"19.7","MM66-3S1":"31.8","MM66-3S2":"28.1","MM66-3S3":"25.3","MM66-4S1":"2.9","MM66-4S2":"2.2","MM66-4S3":"3.3","MM66-S1":"71.2","MM66-S2":"89.7","MM66-S3":"41.4"},{"Metabolite":"Tryptophan","MM66-2S1":"51.5","MM66-2S2":"42.5","MM66-2S3":"56.0","MM66-3S1":"67.2","MM66-3S2":"63.4","MM66-3S3":"62.6","MM66-4S1":"5.5","MM66-4S2":"9.2","MM66-4S3":"4.2","MM66-S1":"52.6","MM66-S2":"65.6","MM66-S3":"48.8"},{"Metabolite":"tyrosine","MM66-2S1":"302.5","MM66-2S2":"276.8","MM66-2S3":"392.8","MM66-3S1":"413.9","MM66-3S2":"285.9","MM66-3S3":"327.7","MM66-4S1":"19.2","MM66-4S2":"16.0","MM66-4S3":"19.9","MM66-S1":"515.4","MM66-S2":"504.5","MM66-S3":"450.1"},{"Metabolite":"Uracil","MM66-2S1":"103.7","MM66-2S2":"142.9","MM66-2S3":"94.1","MM66-3S1":"149.9","MM66-3S2":"182.1","MM66-3S3":"163.6","MM66-4S1":"31.9","MM66-4S2":"35.2","MM66-4S3":"51.7","MM66-S1":"165.4","MM66-S2":"130.8","MM66-S3":"165.6"},{"Metabolite":"Urea","MM66-2S1":"20.8","MM66-2S2":"18.9","MM66-2S3":"31.9","MM66-3S1":"16.4","MM66-3S2":"10.9","MM66-3S3":"15.4","MM66-4S1":"11.5","MM66-4S2":"16.9","MM66-4S3":"22.3","MM66-S1":"10.1","MM66-S2":"23.1","MM66-S3":"14.4"},{"Metabolite":"Uridine","MM66-2S1":"75.7","MM66-2S2":"80.2","MM66-2S3":"83.3","MM66-3S1":"56.5","MM66-3S2":"54.9","MM66-3S3":"44.9","MM66-4S1":"10.3","MM66-4S2":"5.9","MM66-4S3":"8.1","MM66-S1":"228.7","MM66-S2":"113.8","MM66-S3":"188.1"},{"Metabolite":"valine","MM66-2S1":"342.7","MM66-2S2":"331.2","MM66-2S3":"332.5","MM66-3S1":"313.5","MM66-3S2":"219.0","MM66-3S3":"241.7","MM66-4S1":"34.2","MM66-4S2":"28.6","MM66-4S3":"27.1","MM66-S1":"383.6","MM66-S2":"510.7","MM66-S3":"443.4"},{"Metabolite":"Xylitol","MM66-2S1":"20.1","MM66-2S2":"25.2","MM66-2S3":"28.8","MM66-3S1":"25.3","MM66-3S2":"17.1","MM66-3S3":"16.4","MM66-4S1":"1.2","MM66-4S2":"0.8","MM66-4S3":"1.2","MM66-S1":"21.7","MM66-S2":"13.0","MM66-S3":"16.7"},{"Metabolite":"Xylulose","MM66-2S1":"ND","MM66-2S2":"ND","MM66-2S3":"ND","MM66-3S1":"ND","MM66-3S2":"ND","MM66-3S3":"ND","MM66-4S1":"ND","MM66-4S2":"ND","MM66-4S3":"ND","MM66-S1":"7.0","MM66-S2":"10.9","MM66-S3":"8.2"}],

"Metabolites":[{"Metabolite":"11-Octadecenoic acid","RefMet name":"trans-vaccenic acid","Formula":"C18H34O2","Mass":"282.255880"},{"Metabolite":"1-Methyl-beta-D-galactopyranoside","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"1-Monohexadecanoylglycerol","RefMet name":"MG(16:0)","Formula":"C19H38O4","Mass":"330.277010"},{"Metabolite":"1-Monooctadecanoylglycerol","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"2(1H)-Pyrimidinone, 1-b-D-ribofuranosyl-4-hydroxy-5'-P","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"2,4,6-Tri-tert.-butylbenzenethiol","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"2,4-hydroxybenzoic acid","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"2,4-hydroxybutanoic acid","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"2-Amino-4,6-dihydroxypyrimidine","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"2-Aminoadipic acid","RefMet name":"Aminoadipic acid","Formula":"C6H11NO4","Mass":"161.068809"},{"Metabolite":"2-Aminobutyric acid","RefMet name":"2-aminobutyric acid","Formula":"C4H9NO2","Mass":"103.063329"},{"Metabolite":"2-hydroxy-1,3-propanediylphosphate","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"2-hydroxybutanoic acid","RefMet name":"Alpha-hydoxy butyric acid","Formula":"C4H8O3","Mass":"104.047345"},{"Metabolite":"2-hydroxyglutaric acid","RefMet name":"2-hydroxyglutaric acid","Formula":"C5H8O5","Mass":"148.037175"},{"Metabolite":"2-methyl-2,3-hydroxypropanoic acid","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"2-methyl-2-hydroxybutanoic acid","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"2-Methylserine","RefMet name":"2-methylserine","Formula":"C4H9NO3","Mass":"119.058243"},{"Metabolite":"2-oxy-3-hydroxypropylphosphate","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"2-PGA","RefMet name":"2-Propylglutaricacid","Formula":"C8H14O4","Mass":"174.089210"},{"Metabolite":"2-Pyrrolidone-5-carboxylic acid","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"3-Hydroxypyruvic acid","RefMet name":"Hydroxypyruvic acid","Formula":"C3H4O4","Mass":"104.010960"},{"Metabolite":"3-PGA","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"4,5-dimethyl-2,6-hydroxypyrimidine","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"4,8-hydroxy-2-Quinolinecarboxylic acid","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"4-hydroxyproline","RefMet name":"cis-4-hydroxyproline","Formula":"C5H9NO3","Mass":"131.058244"},{"Metabolite":"4-methyl-2-hydroxypentanoic acid","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"5-Methylthioadenosine","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"Adenine","RefMet name":"Adenine","Formula":"C5H5N5","Mass":"135.054495"},{"Metabolite":"Adenosine","RefMet name":"Adenosine","Formula":"C10H13N5O4","Mass":"267.096755"},{"Metabolite":"a-Glycerophosphorylglycerol","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"a-Ketoglutaric acid","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"alanine","RefMet name":"Alanine","Formula":"C3H7NO2","Mass":"89.047679"},{"Metabolite":"Arabinofuranose","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"Arabitol","RefMet name":"Arabitol","Formula":"C5H12O5","Mass":"152.068475"},{"Metabolite":"Asparagine","RefMet name":"Asparagine","Formula":"C4H8N2O3","Mass":"132.053493"},{"Metabolite":"Aspartic acid","RefMet name":"Aspartic acid","Formula":"C4H7NO4","Mass":"133.037509"},{"Metabolite":"B-alanine","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"Benzoic acid","RefMet name":"Benzoic acid","Formula":"C7H6O2","Mass":"122.036780"},{"Metabolite":"b-Lactic acid","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"Butylamine","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"Cadaverine","RefMet name":"Cadaverine","Formula":"C5H14N2","Mass":"102.115698"},{"Metabolite":"Cholesterol","RefMet name":"Cholesterol","Formula":"C27H46O","Mass":"386.354865"},{"Metabolite":"Citramalic acid","RefMet name":"Citramalic acid","Formula":"C5H8O5","Mass":"148.037175"},{"Metabolite":"Citric acid","RefMet name":"Citric acid","Formula":"C6H8O7","Mass":"192.027005"},{"Metabolite":"Cystathonine","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"cysteine","RefMet name":"Cysteine","Formula":"C3H7NO2S","Mass":"121.019751"},{"Metabolite":"Diethylene glycol","RefMet name":"Diethylene glycol","Formula":"C4H10O3","Mass":"106.062994"},{"Metabolite":"Dihydroorotic acid","RefMet name":"Dihydroorotic acid","Formula":"C5H6N2O4","Mass":"158.032758"},{"Metabolite":"Docosanoic acid","RefMet name":"Behenic acid","Formula":"C22H44O2","Mass":"340.334130"},{"Metabolite":"docosanol","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"Dodecanoic acid","RefMet name":"Lauric acid","Formula":"C12H24O2","Mass":"200.177630"},{"Metabolite":"dodecanoylglycerol","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"Eicosanoic acid","RefMet name":"Arachidic acid","Formula":"C20H40O2","Mass":"312.302830"},{"Metabolite":"eicosanoylglycerol","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"ethanolamine","RefMet name":"Ethanolamine","Formula":"C2H7NO","Mass":"61.052764"},{"Metabolite":"Ethyl phosphoric acid","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"fructose-6-p","RefMet name":"Fructose-6-phosphate","Formula":"C6H13O9P","Mass":"260.029723"},{"Metabolite":"Fumaric acid","RefMet name":"Fumaric acid","Formula":"C4H4O4","Mass":"116.010960"},{"Metabolite":"GABA","RefMet name":"Gamma-Aminobutyric acid","Formula":"C4H9NO2","Mass":"103.063329"},{"Metabolite":"Galactitol","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"galactosamine","RefMet name":"Galactosamine","Formula":"C6H13NO5","Mass":"179.079374"},{"Metabolite":"Gluconic acid","RefMet name":"Gluconic acid","Formula":"C6H12O7","Mass":"196.058305"},{"Metabolite":"glucosamine","RefMet name":"Glucosamine","Formula":"C6H13NO5","Mass":"179.079374"},{"Metabolite":"Glucose","RefMet name":"Glucose","Formula":"C6H12O6","Mass":"180.063390"},{"Metabolite":"glucose-6-p","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"glutamic acid","RefMet name":"Glutamic acid","Formula":"C5H9NO4","Mass":"147.053159"},{"Metabolite":"Glutamine","RefMet name":"Glutamine","Formula":"C5H10N2O3","Mass":"146.069143"},{"Metabolite":"Glutaric acid","RefMet name":"Glutaric acid","Formula":"C5H8O4","Mass":"132.042260"},{"Metabolite":"Glyceric acid","RefMet name":"Glyceric acid","Formula":"C3H6O4","Mass":"106.026610"},{"Metabolite":"Glycerol","RefMet name":"Glycerol","Formula":"C3H8O3","Mass":"92.047345"},{"Metabolite":"Glycerol-2-P","RefMet 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name":"Hydroxylamine","Formula":"NOH3","Mass":"33.021464"},{"Metabolite":"Hydroxyphosphinyloxyacetic acid","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"Hypoxanthine","RefMet name":"Hypoxanthine","Formula":"C5H4N4O","Mass":"136.038511"},{"Metabolite":"Inosine","RefMet name":"Inosine","Formula":"C10H12N4O5","Mass":"268.080771"},{"Metabolite":"Inositol","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"isoleucine","RefMet name":"Isoleucine","Formula":"C6H13NO2","Mass":"131.094629"},{"Metabolite":"lactic acid","RefMet name":"Lactic acid","Formula":"C3H6O3","Mass":"90.031695"},{"Metabolite":"leucine","RefMet name":"Leucine","Formula":"C6H13NO2","Mass":"131.094629"},{"Metabolite":"lysine","RefMet name":"Lysine","Formula":"C6H14N2O2","Mass":"146.105528"},{"Metabolite":"malic acid","RefMet name":"Malic acid","Formula":"C4H6O5","Mass":"134.021525"},{"Metabolite":"Malonic acid","RefMet name":"Malonic acid","Formula":"C3H4O4","Mass":"104.010960"},{"Metabolite":"Mannitol","RefMet name":"Mannitol","Formula":"C6H14O6","Mass":"182.079040"},{"Metabolite":"Mannitol-p","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"mannose-6-p","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"methionine","RefMet name":"Methionine","Formula":"C5H11NO2S","Mass":"149.051051"},{"Metabolite":"Methylcytosine","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"methyl-hexadecanoic acid","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"methyl-tetradecanoic acid","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"Monomethylphosphate","RefMet name":"Methanolphosphate","Formula":"CO4PH5","Mass":"111.992548"},{"Metabolite":"N-Acetyl aspartic acid","RefMet name":"N-Acetylaspartic acid","Formula":"C6H9NO5","Mass":"175.048074"},{"Metabolite":"N-Acetylglucosylamine","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"N-Acetylglutamic acid","RefMet name":"N-acetylglutamic acid","Formula":"C7H11NO5","Mass":"189.063724"},{"Metabolite":"N-Acetyl-Lysine","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"N-Acetyl-serine","RefMet name":"N-Acetylserine","Formula":"C5H9NO4","Mass":"147.053159"},{"Metabolite":"Nicotinamide","RefMet name":"Niacinamide","Formula":"C6H6N2O","Mass":"122.048013"},{"Metabolite":"Nicotinic acid","RefMet name":"Nicotinic acid","Formula":"C6H5NO2","Mass":"123.032029"},{"Metabolite":"Nonadecanoic acid","RefMet name":"Nonadecylic acid","Formula":"C19H38O2","Mass":"298.287180"},{"Metabolite":"Nonadecanoylglycerol","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"Nonanoic acid","RefMet name":"Pelargonic acid","Formula":"C9H18O2","Mass":"158.130680"},{"Metabolite":"octadecanol","RefMet name":"Stearyl alcohol","Formula":"C18H38O","Mass":"270.292265"},{"Metabolite":"ornitine","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"Orotic acid","RefMet name":"Orotic acid","Formula":"C5H4N2O4","Mass":"156.017108"},{"Metabolite":"Palmitelaidic acid","RefMet name":"Palmitelaidic Acid","Formula":"C16H30O2","Mass":"254.224580"},{"Metabolite":"palmitic acid","RefMet name":"Palmitic acid","Formula":"C16H32O2","Mass":"256.240230"},{"Metabolite":"Pentadecanoic acid","RefMet name":"Pentadecylic acid","Formula":"C15H30O2","Mass":"242.224580"},{"Metabolite":"Pentadecanoylglycerol","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"phenylalanine","RefMet name":"Phenylalanine","Formula":"C9H11NO2","Mass":"165.078979"},{"Metabolite":"Phosphoric acid","RefMet name":"Phosphoric acid","Formula":"O4PH3","Mass":"97.976898"},{"Metabolite":"Pipecolic acid","RefMet name":"Pipecolic acid","Formula":"C6H11NO2","Mass":"129.078979"},{"Metabolite":"Proline","RefMet name":"Proline","Formula":"C5H9NO2","Mass":"115.063329"},{"Metabolite":"Propan-1,2-diol","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"Putrescine","RefMet name":"Putrescine","Formula":"C4H12N2","Mass":"88.100048"},{"Metabolite":"Pyroglutamic acid","RefMet name":"Pyroglutamic acid","Formula":"C5H7NO3","Mass":"129.042594"},{"Metabolite":"pyrophosphate","RefMet name":"Pyrophosphate","Formula":"O7Na2P2H2","Mass":"221.907121"},{"Metabolite":"Pyrrole-2-carboxylic acid","RefMet name":"Pyrrole-2-carboxylic acid","Formula":"C5H5NO2","Mass":"111.032029"},{"Metabolite":"pyruvic acid","RefMet name":"Pyruvic acid","Formula":"C3H4O3","Mass":"88.016045"},{"Metabolite":"Ribitol","RefMet name":"Xylitol","Formula":"C5H12O5","Mass":"152.068475"},{"Metabolite":"ribose","RefMet name":"Ribose","Formula":"C5H10O5","Mass":"150.052825"},{"Metabolite":"Ribose-5-p","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"serine","RefMet name":"Serine","Formula":"C3H7NO3","Mass":"105.042594"},{"Metabolite":"Sorbitol","RefMet name":"Sorbitol","Formula":"C6H14O6","Mass":"182.079040"},{"Metabolite":"Sorbitol-6-P","RefMet name":"","Formula":"","Mass":""},{"Metabolite":"Spermidine","RefMet name":"Spermidine","Formula":"C7H19N3","Mass":"145.157897"},{"Metabolite":"Squalene","RefMet name":"Squalene","Formula":"C30H50","Mass":"410.391250"},{"Metabolite":"stearic acid","RefMet name":"Stearic acid","Formula":"C18H36O2","Mass":"284.271530"},{"Metabolite":"Succinic acid","RefMet name":"Succinic acid","Formula":"C4H6O4","Mass":"118.026610"},{"Metabolite":"sucrose","RefMet name":"Sucrose","Formula":"C12H22O11","Mass":"342.116215"},{"Metabolite":"Tetradecanoic acid","RefMet name":"Myristic acid","Formula":"C14H28O2","Mass":"228.208930"},{"Metabolite":"Threonic acid","RefMet name":"D-Threonic acid","Formula":"C4H8O5","Mass":"136.037175"},{"Metabolite":"Threonine","RefMet name":"Threonine","Formula":"C4H9NO3","Mass":"119.058244"},{"Metabolite":"Thymine","RefMet name":"Thymine","Formula":"C5H6N2O2","Mass":"126.042928"},{"Metabolite":"Tryptophan","RefMet name":"Tryptophan","Formula":"C11H12N2O2","Mass":"204.089878"},{"Metabolite":"tyrosine","RefMet name":"Tyrosine","Formula":"C9H11NO3","Mass":"181.073894"},{"Metabolite":"Uracil","RefMet name":"Uracil","Formula":"C4H4N2O2","Mass":"112.027278"},{"Metabolite":"Urea","RefMet name":"Urea","Formula":"CN2OH4","Mass":"60.032363"},{"Metabolite":"Uridine","RefMet name":"Uridine","Formula":"C9H12N2O6","Mass":"244.069538"},{"Metabolite":"valine","RefMet name":"Valine","Formula":"C5H11NO2","Mass":"117.078979"},{"Metabolite":"Xylitol","RefMet name":"Xylitol","Formula":"C5H12O5","Mass":"152.068475"},{"Metabolite":"Xylulose","RefMet name":"Xylulose","Formula":"C5H10O5","Mass":"150.052825"}]
}

}