{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002213","ANALYSIS_ID":"AN003618","VERSION":"1","CREATED_ON":"July 8, 2022, 5:01 pm"},

"PROJECT":{"PROJECT_TITLE":"Metabolic changes in Alzheimer patient-derived induced neurons and the effects of PKM2 modulation and hypoxia on their metabolic landscape","PROJECT_SUMMARY":"We have obtained fibroblast cultures from old adult human non-demented control donors and Alzheimer patients (AD). The fibroblasts were reprogrammed into directly induced neurons (iNs) to serve as an adult-like and age-equivalent model for aging and neurodegeneration. Metabolomic landscape and glucose flux in control versus AD were assessed. Additionally, their response to PKM2 modulation (shikonin 10 µM or PKM2 overexpression) and hypoxia (CoDo treatment) were assessed.","INSTITUTE":"University of Colorado Denver","LABORATORY":"Lab of Angelo D'Alessandro in collaboration with lab of Jerome Mertens (Univ of Innsbruck)","LAST_NAME":"Haines","FIRST_NAME":"Julie","ADDRESS":"12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA","EMAIL":"julie.haines@cuanschutz.edu","PHONE":"3037243339"},

"STUDY":{"STUDY_TITLE":"Metabolic changes in Alzheimer patient-derived induced neurons and the effects of PKM2 modulation and hypoxia on their metabolic landscape","STUDY_SUMMARY":"We have obtained fibroblast cultures from old adult human non-demented control donors and Alzheimer patients (AD). The fibroblasts were reprogrammed into directly induced neurons (iNs) to serve as an adult-like and age-equivalent model for aging and neurodegeneration. Metabolomic landscape and glucose flux in control versus AD were assessed. Additionally, their response to PKM2 modulation (shikonin 10 µM or PKM2 overexpression) and hypoxia (CoDo treatment) were assessed.","INSTITUTE":"University of Colorado Denver","LAST_NAME":"Haines","FIRST_NAME":"Julie","ADDRESS":"12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA","EMAIL":"julie.haines@cuanschutz.edu","PHONE":"3037243339"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","AGE_OR_AGE_RANGE":"50-90 yrs"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"Control3",
"Factors":{"Condition":"Non-demented control"},
"Additional sample data":{"RAW_FILE_NAME":"3"}
},
{
"Subject ID":"-",
"Sample ID":"AD6",
"Factors":{"Condition":"Alzheimer patient"},
"Additional sample data":{"RAW_FILE_NAME":"6"}
},
{
"Subject ID":"-",
"Sample ID":"AD7",
"Factors":{"Condition":"Alzheimer patient"},
"Additional sample data":{"RAW_FILE_NAME":"7"}
},
{
"Subject ID":"-",
"Sample ID":"Control9",
"Factors":{"Condition":"Non-demented control"},
"Additional sample data":{"RAW_FILE_NAME":"9"}
},
{
"Subject ID":"-",
"Sample ID":"AD2",
"Factors":{"Condition":"Alzheimer patient"},
"Additional sample data":{"RAW_FILE_NAME":"10"}
},
{
"Subject ID":"-",
"Sample ID":"Control2",
"Factors":{"Condition":"Non-demented control"},
"Additional sample data":{"RAW_FILE_NAME":"11"}
},
{
"Subject ID":"-",
"Sample ID":"AD8",
"Factors":{"Condition":"Alzheimer patient"},
"Additional sample data":{"RAW_FILE_NAME":"14"}
},
{
"Subject ID":"-",
"Sample ID":"Control10",
"Factors":{"Condition":"Non-demented control"},
"Additional sample data":{"RAW_FILE_NAME":"15"}
},
{
"Subject ID":"-",
"Sample ID":"AD11",
"Factors":{"Condition":"Alzheimer patient"},
"Additional sample data":{"RAW_FILE_NAME":"17"}
},
{
"Subject ID":"-",
"Sample ID":"Control11",
"Factors":{"Condition":"Non-demented control"},
"Additional sample data":{"RAW_FILE_NAME":"18"}
},
{
"Subject ID":"-",
"Sample ID":"AD10",
"Factors":{"Condition":"Alzheimer patient"},
"Additional sample data":{"RAW_FILE_NAME":"19"}
},
{
"Subject ID":"-",
"Sample ID":"AD1",
"Factors":{"Condition":"Alzheimer patient"},
"Additional sample data":{"RAW_FILE_NAME":"20"}
},
{
"Subject ID":"-",
"Sample ID":"Control7",
"Factors":{"Condition":"Non-demented control"},
"Additional sample data":{"RAW_FILE_NAME":"22"}
},
{
"Subject ID":"-",
"Sample ID":"AD3",
"Factors":{"Condition":"Alzheimer patient"},
"Additional sample data":{"RAW_FILE_NAME":"23"}
},
{
"Subject ID":"-",
"Sample ID":"Control8",
"Factors":{"Condition":"Non-demented control"},
"Additional sample data":{"RAW_FILE_NAME":"24"}
},
{
"Subject ID":"-",
"Sample ID":"AD5",
"Factors":{"Condition":"Alzheimer patient"},
"Additional sample data":{"RAW_FILE_NAME":"25"}
},
{
"Subject ID":"-",
"Sample ID":"Control6",
"Factors":{"Condition":"Non-demented control"},
"Additional sample data":{"RAW_FILE_NAME":"27"}
},
{
"Subject ID":"-",
"Sample ID":"Control4",
"Factors":{"Condition":"Non-demented control"},
"Additional sample data":{"RAW_FILE_NAME":"29"}
},
{
"Subject ID":"-",
"Sample ID":"Control8 media",
"Factors":{"Condition":"non-demented control"},
"Additional sample data":{"RAW_FILE_NAME":"31"}
},
{
"Subject ID":"-",
"Sample ID":"Control6 media",
"Factors":{"Condition":"non-demented control"},
"Additional sample data":{"RAW_FILE_NAME":"32"}
},
{
"Subject ID":"-",
"Sample ID":"AD6 media",
"Factors":{"Condition":"Alzheimer patient"},
"Additional sample data":{"RAW_FILE_NAME":"33"}
},
{
"Subject ID":"-",
"Sample ID":"AD3 media",
"Factors":{"Condition":"Alzheimer patient"},
"Additional sample data":{"RAW_FILE_NAME":"35"}
},
{
"Subject ID":"-",
"Sample ID":"AD7 media",
"Factors":{"Condition":"Alzheimer patient"},
"Additional sample data":{"RAW_FILE_NAME":"36"}
},
{
"Subject ID":"-",
"Sample ID":"Control9 media",
"Factors":{"Condition":"non-demented control"},
"Additional sample data":{"RAW_FILE_NAME":"38"}
},
{
"Subject ID":"-",
"Sample ID":"AD2 media",
"Factors":{"Condition":"Alzheimer patient"},
"Additional sample data":{"RAW_FILE_NAME":"39"}
},
{
"Subject ID":"-",
"Sample ID":"Control2 media",
"Factors":{"Condition":"non-demented control"},
"Additional sample data":{"RAW_FILE_NAME":"40"}
},
{
"Subject ID":"-",
"Sample ID":"Control10 media",
"Factors":{"Condition":"non-demented control"},
"Additional sample data":{"RAW_FILE_NAME":"44"}
},
{
"Subject ID":"-",
"Sample ID":"AD11 media",
"Factors":{"Condition":"Alzheimer patient"},
"Additional sample data":{"RAW_FILE_NAME":"46"}
},
{
"Subject ID":"-",
"Sample ID":"Control11 media",
"Factors":{"Condition":"non-demented control"},
"Additional sample data":{"RAW_FILE_NAME":"47"}
},
{
"Subject ID":"-",
"Sample ID":"AD10 media",
"Factors":{"Condition":"Alzheimer patient"},
"Additional sample data":{"RAW_FILE_NAME":"48"}
},
{
"Subject ID":"-",
"Sample ID":"AD1 media",
"Factors":{"Condition":"Alzheimer patient"},
"Additional sample data":{"RAW_FILE_NAME":"49"}
},
{
"Subject ID":"-",
"Sample ID":"Control7 media",
"Factors":{"Condition":"non-demented control"},
"Additional sample data":{"RAW_FILE_NAME":"51"}
},
{
"Subject ID":"-",
"Sample ID":"AD5 media",
"Factors":{"Condition":"Alzheimer patient"},
"Additional sample data":{"RAW_FILE_NAME":"52"}
},
{
"Subject ID":"-",
"Sample ID":"AD8 media",
"Factors":{"Condition":"Alzheimer patient"},
"Additional sample data":{"RAW_FILE_NAME":"53"}
},
{
"Subject ID":"-",
"Sample ID":"Control4 media",
"Factors":{"Condition":"non-demented control"},
"Additional sample data":{"RAW_FILE_NAME":"55"}
},
{
"Subject ID":"-",
"Sample ID":"Control3 media",
"Factors":{"Condition":"non-demented control"},
"Additional sample data":{"RAW_FILE_NAME":"56"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"For Metabolome, iNs were flow cytometry-isolated 21 days of conversion. iNs were sorted based on the expression of the PSA-NCAM surface markers using PSA-NCAM-PE (Miltenyi) and re-plated on Geltrex-coated wells. The following day, iNs were treated with 2.5 mM DGlucose-C13 for 6 hours and harvested using Tryple. Supernatant and cell pellets were shock frozen in liquid nitrogen.","SAMPLE_TYPE":"Biopsy"},

"TREATMENT":{"TREATMENT_SUMMARY":"After two weeks of conversion, cells were treated for 10 days with shikonin (10 µM, ChemCruz) before FACS sorting. Control iNs were FACS-sorted and plated on Geltrex-coated wells before transduction with pLVXTP-EGFP-PKM2 or pLVXTP-EGFP. Around 60 % of all neurons were successfully transduced. Five days after transduction, iNs were harvested for MS-analysis. Alternatively, cells were treated with CoDo for 6 hours before harvest."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Metabolites from frozen cell pellets were extracted at 1e6 cells/mL in cold 5:3:2 MeOH:acetonitrile:water. Metabolites from supernatant samples (10 uL) were extracted with 240 uL of the above extraction solution. Samples were vortexed 30 min at 4 degrees C then supernatants clarified by centrifugation (10 min, 10,000 g, 4 degrees C)."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Negative C18 cells","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Vanquish","COLUMN_NAME":"Phenomenex Kinetex C18 2.1 x 150 mm, 1.7 um"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Resolution 70,000, scan range 65-900 m/z, maximum injection time 200 ms, microscans 2, automatic gain control (AGC) 3 x 10^6 ions, source voltage 4.0 kV, capillary temperature 320 C, and sheath gas 45, auxiliary gas 15, and sweep gas 0 (all nitrogen). Data converted to mzXML using RawConverter. Metabolites were annotated and integrated using Maven in conjunction with the KEGG database."},

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

"Data":[{"Metabolite":"ATP","Control3":"59556.51","AD6":"18687.84","AD7":"19158.52","Control9":"50295.18","AD2":"34273.96","Control2":"21444.10","AD8":"26798.46","Control10":"22374.09","AD11":"20177.93","Control11":"22285.50","AD10":"17442.28","AD1":"32097.01","Control7":"54000.33","AD3":"42263.11","Control8":"18896.62","AD5":"39311.86","Control6":"0.00","Control4":"14554.62"},{"Metabolite":"ADP","Control3":"82086.42","AD6":"27846.73","AD7":"28432.51","Control9":"59012.47","AD2":"38992.34","Control2":"30072.14","AD8":"41382.93","Control10":"33043.39","AD11":"32238.75","Control11":"30056.68","AD10":"27463.56","AD1":"50443.96","Control7":"67121.56","AD3":"66437.50","Control8":"32334.74","AD5":"50329.53","Control6":"31437.41","Control4":"21840.08"},{"Metabolite":"AMP","Control3":"253645.90","AD6":"304189.90","AD7":"178722.40","Control9":"115957.80","AD2":"333374.10","Control2":"239354.00","AD8":"277057.20","Control10":"221398.70","AD11":"273857.80","Control11":"180782.90","AD10":"311207.80","AD1":"115257.40","Control7":"257794.40","AD3":"214680.70","Control8":"172992.90","AD5":"135494.60","Control6":"184086.20","Control4":"450611.70"},{"Metabolite":"Adenine","Control3":"381920.40","AD6":"269054.70","AD7":"191388.00","Control9":"425102.50","AD2":"301405.20","Control2":"207871.90","AD8":"274558.00","Control10":"156210.20","AD11":"183403.60","Control11":"189941.40","AD10":"230046.50","AD1":"281626.00","Control7":"369052.50","AD3":"321753.70","Control8":"224376.50","AD5":"292993.90","Control6":"219042.30","Control4":"210182.40"},{"Metabolite":"GMP","Control3":"521777.00","AD6":"335690.60","AD7":"454361.10","Control9":"124582.40","AD2":"618254.40","Control2":"421731.90","AD8":"479990.30","Control10":"272040.90","AD11":"565554.10","Control11":"448933.30","AD10":"283859.30","AD1":"250304.50","Control7":"387804.00","AD3":"472106.20","Control8":"398378.60","AD5":"241195.30","Control6":"382896.70","Control4":"163495.30"},{"Metabolite":"Guanosine","Control3":"279479.40","AD6":"199421.90","AD7":"209380.30","Control9":"138886.20","AD2":"353496.60","Control2":"273677.00","AD8":"281918.10","Control10":"1941036.00","AD11":"601805.90","Control11":"319527.80","AD10":"83376.06","AD1":"210125.90","Control7":"1003619.00","AD3":"219712.50","Control8":"333539.70","AD5":"170483.00","Control6":"289092.10","Control4":"17086.66"},{"Metabolite":"Guanine","Control3":"202030.10","AD6":"36133.14","AD7":"136201.30","Control9":"44055.43","AD2":"352976.20","Control2":"190904.80","AD8":"227435.00","Control10":"726390.70","AD11":"410850.20","Control11":"201955.20","AD10":"73558.01","AD1":"146717.60","Control7":"478205.20","AD3":"223739.90","Control8":"203449.20","AD5":"342500.00","Control6":"320973.00","Control4":"14690.96"},{"Metabolite":"CDP","Control3":"104934.70","AD6":"147061.60","AD7":"39398.39","Control9":"53491.54","AD2":"21406.45","Control2":"81303.62","AD8":"40002.61","Control10":"102940.70","AD11":"46679.49","Control11":"51118.94","AD10":"187980.80","AD1":"48186.66","Control7":"167957.10","AD3":"37088.89","Control8":"59497.23","AD5":"38589.72","Control6":"24630.52","Control4":"42768.23"},{"Metabolite":"CMP","Control3":"137229.80","AD6":"104319.30","AD7":"80477.70","Control9":"75236.27","AD2":"279313.30","Control2":"181890.20","AD8":"135573.60","Control10":"1067264.00","AD11":"345782.60","Control11":"81610.59","AD10":"64455.61","AD1":"153529.90","Control7":"678986.50","AD3":"108003.00","Control8":"142852.50","AD5":"34710.42","Control6":"164651.60","Control4":"39924.50"},{"Metabolite":"Cytidine","Control3":"381906.00","AD6":"69978.19","AD7":"259090.10","Control9":"48314.66","AD2":"278188.30","Control2":"163986.20","AD8":"334439.60","Control10":"338216.30","AD11":"329830.30","Control11":"358424.30","AD10":"167508.20","AD1":"143332.20","Control7":"231987.80","AD3":"269790.80","Control8":"193654.80","AD5":"126812.70","Control6":"240674.50","Control4":"81957.20"},{"Metabolite":"UDP","Control3":"101606.50","AD6":"340736.20","AD7":"22141.47","Control9":"122650.00","AD2":"97873.81","Control2":"60063.89","AD8":"72398.99","Control10":"30985.73","AD11":"9176.07","Control11":"20550.27","AD10":"234276.10","AD1":"31096.86","Control7":"30097.15","AD3":"20701.39","Control8":"17251.13","AD5":"11623.10","Control6":"7005.03","Control4":"200799.20"},{"Metabolite":"UMP","Control3":"901279.60","AD6":"790365.00","AD7":"850533.40","Control9":"303979.90","AD2":"1213435.00","Control2":"911698.00","AD8":"892858.80","Control10":"1153786.00","AD11":"1040520.00","Control11":"774441.70","AD10":"480745.70","AD1":"723353.80","Control7":"1507855.00","AD3":"767729.50","Control8":"1004544.00","AD5":"310451.40","Control6":"630027.60","Control4":"196248.90"},{"Metabolite":"Uracil","Control3":"204580.50","AD6":"67687.35","AD7":"194386.90","Control9":"56718.45","AD2":"489376.10","Control2":"113316.90","AD8":"609629.70","Control10":"437779.00","AD11":"1251850.00","Control11":"419220.80","AD10":"63391.56","AD1":"43188.68","Control7":"191048.20","AD3":"457797.50","Control8":"217974.20","AD5":"542062.20","Control6":"443590.00","Control4":"40302.16"},{"Metabolite":"IDP","Control3":"3138917.00","AD6":"5253010.00","AD7":"3850235.00","Control9":"2937057.00","AD2":"3051667.00","Control2":"4473596.00","AD8":"3577515.00","Control10":"2849932.00","AD11":"3173077.00","Control11":"3108803.00","AD10":"4738770.00","AD1":"3506944.00","Control7":"4292146.00","AD3":"2054312.00","Control8":"2316112.00","AD5":"720495.20","Control6":"1971362.00","Control4":"3471659.00"},{"Metabolite":"IMP","Control3":"17264.42","AD6":"7011.13","AD7":"5643.67","Control9":"18209.79","AD2":"14842.72","Control2":"8038.04","AD8":"12875.42","Control10":"7258.95","AD11":"12856.08","Control11":"7787.92","AD10":"10286.96","AD1":"13536.50","Control7":"16099.29","AD3":"16405.07","Control8":"10451.88","AD5":"12611.61","Control6":"12528.25","Control4":"8233.40"},{"Metabolite":"Inosine","Control3":"2315607.00","AD6":"2521257.00","AD7":"1886754.00","Control9":"1217973.00","AD2":"2019422.00","Control2":"1922810.00","AD8":"2362620.00","Control10":"5555060.00","AD11":"2954717.00","Control11":"2681666.00","AD10":"997850.00","AD1":"1347483.00","Control7":"3887863.00","AD3":"1246527.00","Control8":"1984719.00","AD5":"957379.20","Control6":"1036630.00","Control4":"641690.10"},{"Metabolite":"Hypoxanthine","Control3":"3880699.00","AD6":"608295.70","AD7":"3992905.00","Control9":"471840.10","AD2":"5508516.00","Control2":"2822629.00","AD8":"4828206.00","Control10":"3542271.00","AD11":"5894052.00","Control11":"5271762.00","AD10":"2355371.00","AD1":"930533.40","Control7":"2540894.00","AD3":"4526354.00","Control8":"3490038.00","AD5":"4475194.00","Control6":"3755436.00","Control4":"480331.10"},{"Metabolite":"3',5'-Cyclic IMP","Control3":"9095737.00","AD6":"13739110.00","AD7":"11355270.00","Control9":"7004530.00","AD2":"9353905.00","Control2":"14383400.00","AD8":"11120250.00","Control10":"7867902.00","AD11":"8010986.00","Control11":"9300877.00","AD10":"15417990.00","AD1":"11503920.00","Control7":"13079420.00","AD3":"4981618.00","Control8":"6058936.00","AD5":"1951202.00","Control6":"4903474.00","Control4":"9730309.00"},{"Metabolite":"5-6-Dihydrothymine","Control3":"171001.70","AD6":"68852.72","AD7":"158404.70","Control9":"56157.01","AD2":"179308.00","Control2":"83636.07","AD8":"185417.50","Control10":"165463.60","AD11":"200143.90","Control11":"178522.80","AD10":"72064.48","AD1":"69585.55","Control7":"172158.20","AD3":"254751.20","Control8":"131220.50","AD5":"192255.50","Control6":"180328.00","Control4":"58457.34"},{"Metabolite":"Pyridoxamine 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ID":"C00345","m/z":"275.0171","r.t.":"0.53"},{"Metabolite":"Sedoheptulose 1-phosphate","KEGG or HMDB ID":"C06222","m/z":"289.0328","r.t.":"0.56"},{"Metabolite":"alpha-D-Ribose 1-phosphate","KEGG or HMDB ID":"C00620","m/z":"229.0112","r.t.":"0.54"},{"Metabolite":"5-Phospho-alpha-D-ribose 1-diphosphate","KEGG or HMDB ID":"C00119","m/z":"388.9482","r.t.":"3.80"},{"Metabolite":"Glutathione","KEGG or HMDB ID":"C00051","m/z":"306.0761","r.t.":"0.57"},{"Metabolite":"5-Oxoproline","KEGG or HMDB ID":"C01879","m/z":"128.0340","r.t.":"0.57"},{"Metabolite":"Cys-Gly","KEGG or HMDB ID":"C01419","m/z":"177.0330","r.t.":"0.61"},{"Metabolite":"Ascorbate","KEGG or HMDB ID":"C00072","m/z":"175.0237","r.t.":"0.54"},{"Metabolite":"Dehydroascorbate","KEGG or HMDB ID":"C05422","m/z":"173.0079","r.t.":"0.54"},{"Metabolite":"(5-L-Glutamyl)-L-glutamine","KEGG or HMDB ID":"C05283","m/z":"274.1040","r.t.":"0.56"},{"Metabolite":"Cystathionine","KEGG or HMDB ID":"C00542","m/z":"221.0600","r.t.":"0.62"},{"Metabolite":"3-Phosphonopyruvate","KEGG or HMDB ID":"C02798","m/z":"166.9748","r.t.":"0.52"},{"Metabolite":"Ornithine","KEGG or HMDB ID":"C01602","m/z":"131.0818","r.t.":"0.63"},{"Metabolite":"L-Citrulline","KEGG or HMDB ID":"C00327","m/z":"174.0874","r.t.":"0.63"},{"Metabolite":"N-Acetylneuraminate","KEGG or HMDB ID":"C00270","m/z":"308.0981","r.t.":"0.56"},{"Metabolite":"UDP-N-acetyl-D-glucosamine","KEGG or HMDB ID":"C00043","m/z":"606.0737","r.t.":"0.52"},{"Metabolite":"CMP-N-acetylneuraminate","KEGG or HMDB ID":"C00128","m/z":"613.1395","r.t.":"0.52"},{"Metabolite":"Glycolate","KEGG or HMDB ID":"C00160","m/z":"75.0072","r.t.":"0.65"},{"Metabolite":"trans-4-Hydroxy-L-proline","KEGG or HMDB ID":"C01157","m/z":"130.0496","r.t.":"0.58"},{"Metabolite":"Pantothenol","KEGG or HMDB ID":"C00864","m/z":"218.1027","r.t.":"0.61"},{"Metabolite":"5-6-Dihydrouracil","KEGG or HMDB ID":"C00429","m/z":"113.0342","r.t.":"0.63"},{"Metabolite":"Pantetheine","KEGG or HMDB ID":"C00831","m/z":"277.1237","r.t.":"1.74"},{"Metabolite":"Pantetheine 4--phosphate","KEGG or HMDB ID":"C01134","m/z":"357.0873","r.t.":"0.61"},{"Metabolite":"Taurine","KEGG or HMDB ID":"C00245","m/z":"124.0059","r.t.":"0.63"},{"Metabolite":"3-Methyleneoxindole","KEGG or HMDB ID":"C02796","m/z":"144.0443","r.t.":"1.85"},{"Metabolite":"Indole","KEGG or HMDB ID":"C00463","m/z":"116.0506","r.t.":"1.67"},{"Metabolite":"Indole-3-acetaldehyde","KEGG or HMDB ID":"C00637","m/z":"158.0600","r.t.":"1.92"},{"Metabolite":"Indolepyruvate","KEGG or HMDB ID":"C00331","m/z":"202.0476","r.t.":"0.73"},{"Metabolite":"Indoxyl","KEGG or HMDB ID":"C05658","m/z":"132.0482","r.t.":"0.63"},{"Metabolite":"Glycerol 3-phosphate","KEGG or HMDB ID":"C00093","m/z":"171.0054","r.t.":"0.63"},{"Metabolite":"Ethanolamine phosphate","KEGG or HMDB ID":"C00346","m/z":"140.0105","r.t.":"0.59"},{"Metabolite":"CDP-choline","KEGG or HMDB ID":"C00307","m/z":"487.1007","r.t.":"1.06"},{"Metabolite":"Sphinganine 1-phosphate","KEGG or HMDB ID":"C01120","m/z":"380.2546","r.t.":"3.41"},{"Metabolite":"Butanoic acid","KEGG or HMDB ID":"C00246","m/z":"87.0436","r.t.":"0.61"},{"Metabolite":"Hexanoic acid (caproate)","KEGG or HMDB ID":"C01585","m/z":"115.0750","r.t.":"0.64"},{"Metabolite":"Heptanoic acid","KEGG or HMDB ID":"C17714","m/z":"129.0908","r.t.":"1.61"},{"Metabolite":"Octanoic acid (caprylate)","KEGG or HMDB ID":"C06423","m/z":"143.1064","r.t.":"0.66"},{"Metabolite":"Nonanoic acid (pelargonate)","KEGG or HMDB ID":"C01601","m/z":"157.1221","r.t.":"2.02"},{"Metabolite":"Decanoic acid (caprate)","KEGG or HMDB ID":"C01571","m/z":"171.1380","r.t.":"2.13"},{"Metabolite":"Dodecanoic acid","KEGG or HMDB ID":"C02679","m/z":"199.1694","r.t.":"2.30"},{"Metabolite":"Tetradecanoic acid","KEGG or HMDB ID":"C06424","m/z":"227.2010","r.t.":"2.54"},{"Metabolite":"Hexadecanoic acid","KEGG or HMDB ID":"C00249","m/z":"255.2325","r.t.":"2.90"},{"Metabolite":"Octadecanoic acid","KEGG or HMDB ID":"C01530","m/z":"283.2638","r.t.":"3.42"},{"Metabolite":"Tetradecenoic acid","KEGG or HMDB ID":"C08322","m/z":"225.1855","r.t.":"2.35"},{"Metabolite":"Hexadecenoic acid","KEGG or HMDB ID":"C08362","m/z":"253.2168","r.t.":"2.59"},{"Metabolite":"Octadecenoic acid","KEGG or HMDB ID":"C00712","m/z":"281.2482","r.t.":"2.94"},{"Metabolite":"Linoleate","KEGG or HMDB ID":"C01595","m/z":"279.2326","r.t.":"2.62"},{"Metabolite":"Octadecatrienoic acid","KEGG or HMDB ID":"C06427","m/z":"277.2169","r.t.":"2.43"},{"Metabolite":"Eicosatetraenoic acid","KEGG or HMDB ID":"C00219","m/z":"303.2326","r.t.":"2.53"},{"Metabolite":"Eicosapentaenoic acid","KEGG or HMDB ID":"C06428","m/z":"301.2171","r.t.":"2.38"},{"Metabolite":"Docosahexaenoic acid","KEGG or HMDB ID":"C06429","m/z":"327.2328","r.t.":"2.44"},{"Metabolite":"Dodecanedioic acid","KEGG or HMDB ID":"C02678","m/z":"229.1442","r.t.":"1.68"},{"Metabolite":"(8Z-11Z-14Z)-Icosatrienoic acid","KEGG or HMDB ID":"C03242","m/z":"305.2483","r.t.":"2.70"},{"Metabolite":"(5Z-8Z-11Z-14Z-17Z)-Icosapentaenoic acid","KEGG or HMDB ID":"C06428","m/z":"301.2171","r.t.":"2.38"},{"Metabolite":"(7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid","KEGG or HMDB ID":"C16513","m/z":"329.2482","r.t.":"2.55"},{"Metabolite":"3alpha-7alpha-12alpha-Trihydroxy-5beta-cholanate","KEGG or HMDB ID":"C00695","m/z":"407.2831","r.t.":"2.08"},{"Metabolite":"Taurocholate","KEGG or HMDB ID":"C05122","m/z":"514.2783","r.t.":"1.83"},{"Metabolite":"3alpha-12alpha-Dihydroxy-5beta-cholanate","KEGG or HMDB ID":"C04483","m/z":"391.2880","r.t.":"2.26"},{"Metabolite":"Sulfoglycolithocholate","KEGG or HMDB ID":"C11301","m/z":"511.2666","r.t.":"1.72"},{"Metabolite":"13(S)-HODE","KEGG or HMDB ID":"C14762","m/z":"295.2276","r.t.":"2.16"},{"Metabolite":"9(S)-HODE","KEGG or HMDB ID":"C14767","m/z":"295.2275","r.t.":"2.26"},{"Metabolite":"11(R)-HPETE/Leukotriene B4 (isobars)","KEGG or HMDB ID":"C14820","m/z":"335.2202","r.t.":"2.58"},{"Metabolite":"Prostaglandin A2","KEGG or HMDB ID":"C05953","m/z":"333.2102","r.t.":"1.72"},{"Metabolite":"Prostaglandin D2/Thromboxane A2 (isobars)","KEGG or HMDB ID":"C00696","m/z":"351.2207","r.t.":"2.90"},{"Metabolite":"Prostaglandin E2","KEGG or HMDB ID":"C00584","m/z":"351.2207","r.t.":"3.05"},{"Metabolite":"Leukotriene A4","KEGG or HMDB ID":"C00909","m/z":"317.2155","r.t.":"1.77"},{"Metabolite":"Leukotriene C4","KEGG or HMDB ID":"C02166","m/z":"624.2976","r.t.":"1.69"},{"Metabolite":"Cholesterol sulfate","KEGG or HMDB ID":"C18043","m/z":"465.3058","r.t.":"2.00"},{"Metabolite":"Cortisone","KEGG or HMDB ID":"C00762","m/z":"359.1838","r.t.":"1.72"},{"Metabolite":"Pregnanediol","KEGG or HMDB ID":"C05484","m/z":"319.2638","r.t.":"2.90"},{"Metabolite":"Undecanoic acid","KEGG or HMDB ID":"C17715","m/z":"185.1538","r.t.":"2.21"},{"Metabolite":"Stearidonic acid","KEGG or HMDB ID":"C16300","m/z":"275.2013","r.t.":"2.31"},{"Metabolite":"trans-9-Octadecenoic acid","KEGG or HMDB ID":"C01712","m/z":"281.2481","r.t.":"2.94"},{"Metabolite":"Docosatetraenoic acid","KEGG or HMDB ID":"C16527","m/z":"331.2638","r.t.":"2.79"},{"Metabolite":"Catechin","KEGG or HMDB ID":"C17590","m/z":"289.0674","r.t.":"0.53"},{"Metabolite":"Fe(III)dicitrate","KEGG or HMDB ID":"C06229","m/z":"389.0906","r.t.":"0.60"},{"Metabolite":"alpha-N-Peptidyl-L-glutamine","KEGG or HMDB ID":"C03905","m/z":"313.0983","r.t.":"1.77"},{"Metabolite":"S-Acylglutathione","KEGG or HMDB ID":"C02589","m/z":"333.0587","r.t.":"0.56"},{"Metabolite":"9-Oxononanoic acid","KEGG or HMDB ID":"C16322","m/z":"171.1016","r.t.":"0.65"},{"Metabolite":"Glycerone sulfate","KEGG or HMDB ID":"C02543","m/z":"168.9801","r.t.":"0.53"},{"Metabolite":"N-Acetylmethionine","KEGG or HMDB ID":"C02712","m/z":"190.0523","r.t.":"0.63"},{"Metabolite":"10-Hydroxydecanoic acid","KEGG or HMDB ID":"C02774","m/z":"187.1330","r.t.":"1.71"},{"Metabolite":"Oxalosuccinate","KEGG or HMDB ID":"C05379","m/z":"189.0064","r.t.":"3.79"},{"Metabolite":"N-Carbamyl-L-glutamate","KEGG or HMDB ID":"C05829","m/z":"189.0477","r.t.":"0.58"}]
}

}