{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002069","ANALYSIS_ID":"AN003379","VERSION":"1","CREATED_ON":"February 1, 2022, 10:15 am"},

"PROJECT":{"PROJECT_TITLE":"Molecular alterations caused by mitochondrial alternative oxidase (AOX) expression in Drosophila melanogaster development","PROJECT_SUMMARY":"Whole-body metabolome of AOX-expressing and control larvae of Drosophila melanogaster cultured on standard (SD) and low-nutrient (LN) diets","INSTITUTE":"Tampere University","DEPARTMENT":"Faculty of Medicine and Health Technology","LAST_NAME":"Dufour","FIRST_NAME":"Eric","ADDRESS":"Arvo Ylpön katu 34, 33520 Tampere, Finlândia","EMAIL":"eric.dufour@tuni.fi","PHONE":"+358 (0)50 413 0493","FUNDING_SOURCE":"European Union (Marie Curie International Incoming Fellowship GA328988"},

"STUDY":{"STUDY_TITLE":"Systemic impact of the expression of the mitochondrial alternative oxidase on Drosophila development","STUDY_SUMMARY":"Despite the beneficial effects shown when the mitochondrial alternative oxidase AOX from Ciona intestinalis (Tunicata: Ascidiacea) is xenotopically expressed in mammalian and insect models, important detrimental outcomes have also been reported, raising concerns regarding its envisioned deployment as a therapy enzyme for human mitochondrial and related diseases. We have shown previously that AOX-expressing flies present a dramatic drop in pupal viability when the larvae are cultured on a low nutrient (LN) diet, indicating that AOX interferes with normal developmental metabolism. Here, we applied the metabolomics approach to gain insights into the molecular basis of the fatal developmental interaction between AOX expression and LN diet. We investigated the whole-body metabolome of AOX-expressing and control larvae cultured on SD and LN diets.","INSTITUTE":"Tampere University","DEPARTMENT":"Faculty of Medicine and Health Technology","LAST_NAME":"Dufour","FIRST_NAME":"Eric","ADDRESS":"Arvo Ylpön katu 34, 33520 Tampere, Finlândia","EMAIL":"eric.dufour@tuni.fi","PHONE":"+358 (0)50 413 0493"},

"SUBJECT":{"SUBJECT_TYPE":"Insect","SUBJECT_SPECIES":"Drosophila melanogaster","TAXONOMY_ID":"7227","AGE_OR_AGE_RANGE":"3rd instar larvae"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"SS-001",
"Factors":{"Genotype of fly lines":"2/2;daGAL4/daGAL4","Genotype Shorthand":"C","Diet":"Standard (SD)","Condition":"C"},
"Additional sample data":{"RAW_FILE_NAME":"SS-001.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-002",
"Factors":{"Genotype of fly lines":"2/2;daGAL4/daGAL4","Genotype Shorthand":"C","Diet":"Standard (SD)","Condition":"C"},
"Additional sample data":{"RAW_FILE_NAME":"SS-002.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-003",
"Factors":{"Genotype of fly lines":"2/2;daGAL4/daGAL4","Genotype Shorthand":"C","Diet":"Standard (SD)","Condition":"C"},
"Additional sample data":{"RAW_FILE_NAME":"SS-003.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-004",
"Factors":{"Genotype of fly lines":"2/2;daGAL4/daGAL4","Genotype Shorthand":"C","Diet":"Standard (SD)","Condition":"C"},
"Additional sample data":{"RAW_FILE_NAME":"SS-004.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-005",
"Factors":{"Genotype of fly lines":"2/2;daGAL4/daGAL4","Genotype Shorthand":"C","Diet":"Standard (SD)","Condition":"C"},
"Additional sample data":{"RAW_FILE_NAME":"SS-005.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-007",
"Factors":{"Genotype of fly lines":"UAS-AOXwtF6/2; daGAL4/3","Genotype Shorthand":"AOX","Diet":"Standard (SD)","Condition":"AOX"},
"Additional sample data":{"RAW_FILE_NAME":"SS-007.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-008",
"Factors":{"Genotype of fly lines":"UAS-AOXwtF6/2; daGAL4/3","Genotype Shorthand":"AOX","Diet":"Standard (SD)","Condition":"AOX"},
"Additional sample data":{"RAW_FILE_NAME":"SS-008.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-009",
"Factors":{"Genotype of fly lines":"UAS-AOXwtF6/2; daGAL4/3","Genotype Shorthand":"AOX","Diet":"Standard (SD)","Condition":"AOX"},
"Additional sample data":{"RAW_FILE_NAME":"SS-009.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-010",
"Factors":{"Genotype of fly lines":"UAS-AOXwtF6/2; daGAL4/3","Genotype Shorthand":"AOX","Diet":"Standard (SD)","Condition":"AOX"},
"Additional sample data":{"RAW_FILE_NAME":"SS-010.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-011",
"Factors":{"Genotype of fly lines":"UAS-AOXwtF6/2; daGAL4/3","Genotype Shorthand":"AOX","Diet":"Standard (SD)","Condition":"AOX"},
"Additional sample data":{"RAW_FILE_NAME":"SS-011.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-014",
"Factors":{"Genotype of fly lines":"2/2;daGAL4/daGAL4","Genotype Shorthand":"C","Diet":"Low Nutrient (LN)","Condition":"LN"},
"Additional sample data":{"RAW_FILE_NAME":"SS-014.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-015",
"Factors":{"Genotype of fly lines":"2/2;daGAL4/daGAL4","Genotype Shorthand":"C","Diet":"Low Nutrient (LN)","Condition":"LN"},
"Additional sample data":{"RAW_FILE_NAME":"SS-015.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-016",
"Factors":{"Genotype of fly lines":"2/2;daGAL4/daGAL4","Genotype Shorthand":"C","Diet":"Low Nutrient (LN)","Condition":"LN"},
"Additional sample data":{"RAW_FILE_NAME":"SS-016.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-017",
"Factors":{"Genotype of fly lines":"2/2;daGAL4/daGAL4","Genotype Shorthand":"C","Diet":"Low Nutrient (LN)","Condition":"LN"},
"Additional sample data":{"RAW_FILE_NAME":"SS-017.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-018",
"Factors":{"Genotype of fly lines":"2/2;daGAL4/daGAL4","Genotype Shorthand":"C","Diet":"Low Nutrient (LN)","Condition":"LN"},
"Additional sample data":{"RAW_FILE_NAME":"SS-018.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-019",
"Factors":{"Genotype of fly lines":"2/2;daGAL4/daGAL4","Genotype Shorthand":"C","Diet":"Low Nutrient (LN)","Condition":"LN"},
"Additional sample data":{"RAW_FILE_NAME":"SS-019.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-020",
"Factors":{"Genotype of fly lines":"2/2;daGAL4/daGAL4","Genotype Shorthand":"C","Diet":"Low Nutrient (LN)","Condition":"LN"},
"Additional sample data":{"RAW_FILE_NAME":"SS-020.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-021",
"Factors":{"Genotype of fly lines":"UAS-AOXwtF6/2; daGAL4/3","Genotype Shorthand":"AOX","Diet":"Low Nutrient (LN)","Condition":"LN-AOX"},
"Additional sample data":{"RAW_FILE_NAME":"SS-021.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-023",
"Factors":{"Genotype of fly lines":"UAS-AOXwtF6/2; daGAL4/3","Genotype Shorthand":"AOX","Diet":"Low Nutrient (LN)","Condition":"LN-AOX"},
"Additional sample data":{"RAW_FILE_NAME":"SS-023.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-024",
"Factors":{"Genotype of fly lines":"UAS-AOXwtF6/2; daGAL4/3","Genotype Shorthand":"AOX","Diet":"Low Nutrient (LN)","Condition":"LN-AOX"},
"Additional sample data":{"RAW_FILE_NAME":"SS-024.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"SS-025",
"Factors":{"Genotype of fly lines":"UAS-AOXwtF6/2; daGAL4/3","Genotype Shorthand":"AOX","Diet":"Low Nutrient (LN)","Condition":"LN-AOX"},
"Additional sample data":{"RAW_FILE_NAME":"SS-025.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"blank1",
"Factors":{"Genotype of fly lines":"-","Genotype Shorthand":"-","Diet":"-","Condition":"-"},
"Additional sample data":{"RAW_FILE_NAME":"blank1.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"blank2",
"Factors":{"Genotype of fly lines":"-","Genotype Shorthand":"-","Diet":"-","Condition":"-"},
"Additional sample data":{"RAW_FILE_NAME":"blank2.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"blank3",
"Factors":{"Genotype of fly lines":"-","Genotype Shorthand":"-","Diet":"-","Condition":"-"},
"Additional sample data":{"RAW_FILE_NAME":"blank3.mzXML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Ten randomly selected, wandering L3 larvae (100-115 hrs post-egg laying in SD diet; 125-140 hrs in LN diet) per biological replica (5 in total) were collected, briefly rinsed in ultrapure water, and flash-frozen in liquid N2.","SAMPLE_TYPE":"Larvae"},

"TREATMENT":{"TREATMENT_SUMMARY":"The fly lines were maintained on a standard (SD) or a low-nutrient (LN) diet, with a 12/12h of light/dark photoperiod cycle at 25 °C. The eggs were allowed to develop until reaching the wandering L3 larval stage for collection. The LN diet consisted of 3.5% yeast extract, 1% agar, and antimicrobials (0.1% nipagin and 0.5% propionic acid)."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":": Frozen larvae were homogenized in 1 ml cold (-80 °C) 80% methanol on dry ice using a probe homogenizer. Samples were clarified by centrifugation for 5 min at 16,000 x gmax at 4 °C and the supernatants were transferred to new Eppendorf tubes. The remaining pellets were resuspended in RIPA lysis buffer and total protein content was determined by the BCA method. A volume of the supernatant equivalent to 5 µg of protein was transferred to a glass vial, dried using an EZ-2 Elite evaporator (SP Scientific), and stored at -80 °C until analysis by LC-MS."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Separation was achieved using a linear gradient from 15% to 90% A over 18 min. This was followed by an isocratic step at 90% A for 9 min and re-equilibration to the initial 15% A for 7 min.","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"UltiMate 3000RSLC HPLC (Thermo Scientific)","COLUMN_NAME":"Phenomenex Luna NH2 3 μm 100A (150 mm x 2 mm)","FLOW_RATE":"200 ul/min","COLUMN_TEMPERATURE":"27 C","SOLVENT_A":"5 mM ammonium acetate, pH 9.9","SOLVENT_B":"100% acetonitrile"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Ion trap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"MS1 scan range 65-975 m/z. MS/MS with inclusion list; target others when idle."},

"MS_METABOLITE_DATA":{
"Units":"intensity (area under the curve)",

"Data":[{"Metabolite":"2-Hydroxyglutaric acid","SS-001":"6250406","SS-002":"9065580","SS-003":"11840323","SS-004":"11398325","SS-005":"8410715","SS-007":"20545352","SS-008":"10498969","SS-009":"8757065","SS-010":"9544295","SS-011":"18188704","SS-014":"11520959","SS-015":"20891190","SS-016":"12828932","SS-017":"14551960","SS-018":"9256880","SS-019":"15111869","SS-020":"25320182","SS-021":"20580600","SS-023":"14868935","SS-024":"15222473","SS-025":"23002422","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"3-Phosphoglyceric acid","SS-001":"5703","SS-002":"12927","SS-003":"14997","SS-004":"21204","SS-005":"19101","SS-007":"119149","SS-008":"61138","SS-009":"47351","SS-010":"94519","SS-011":"94162","SS-014":"6403","SS-015":"7365","SS-016":"8600","SS-017":"0","SS-018":"0","SS-019":"0","SS-020":"0","SS-021":"28659","SS-023":"0","SS-024":"0","SS-025":"29026","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"ADP","SS-001":"7868","SS-002":"18435","SS-003":"33454","SS-004":"34956","SS-005":"30867","SS-007":"62677","SS-008":"29731","SS-009":"20416","SS-010":"40362","SS-011":"33003","SS-014":"31811","SS-015":"55044","SS-016":"43929","SS-017":"25557","SS-018":"21030","SS-019":"15505","SS-020":"22306","SS-021":"33631","SS-023":"29412","SS-024":"49455","SS-025":"38414","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Argininosuccinic acid","SS-001":"14549","SS-002":"12621","SS-003":"19738","SS-004":"26798","SS-005":"14262","SS-007":"35751","SS-008":"7453","SS-009":"15415","SS-010":"4920","SS-011":"29304","SS-014":"44713","SS-015":"32989","SS-016":"41010","SS-017":"23723","SS-018":"14776","SS-019":"43917","SS-020":"59093","SS-021":"47385","SS-023":"29936","SS-024":"50713","SS-025":"61185","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Asparagine","SS-001":"2167937","SS-002":"2643199","SS-003":"2116924","SS-004":"2762893","SS-005":"3190859","SS-007":"3660511","SS-008":"2276600","SS-009":"2333858","SS-010":"3820342","SS-011":"3307801","SS-014":"1613998","SS-015":"1814913","SS-016":"1780070","SS-017":"2060943","SS-018":"1014936","SS-019":"1813646","SS-020":"1664200","SS-021":"2248472","SS-023":"2143973","SS-024":"2186226","SS-025":"2879102","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Aspartic acid","SS-001":"456119","SS-002":"911406","SS-003":"342926","SS-004":"918699","SS-005":"1343210","SS-007":"1452802","SS-008":"757790","SS-009":"669710","SS-010":"1485188","SS-011":"875481","SS-014":"349338","SS-015":"502275","SS-016":"601214","SS-017":"234672","SS-018":"453441","SS-019":"340280","SS-020":"416259","SS-021":"279352","SS-023":"489847","SS-024":"634610","SS-025":"296994","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Citric acid","SS-001":"3343794","SS-002":"4112530","SS-003":"5072732","SS-004":"6507988","SS-005":"4246250","SS-007":"21098722","SS-008":"8072200","SS-009":"6777252","SS-010":"6927610","SS-011":"7617032","SS-014":"3859681","SS-015":"2093823","SS-016":"1653487","SS-017":"2959632","SS-018":"960476","SS-019":"5005560","SS-020":"3283803","SS-021":"5873804","SS-023":"5094534","SS-024":"5336533","SS-025":"4518960","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"D-Malic acid","SS-001":"7985388","SS-002":"11779041","SS-003":"10444955","SS-004":"12708223","SS-005":"12108941","SS-007":"23240118","SS-008":"15007333","SS-009":"13656223","SS-010":"15495597","SS-011":"18165168","SS-014":"6989874","SS-015":"7600120","SS-016":"7239968","SS-017":"3961801","SS-018":"2928947","SS-019":"9278431","SS-020":"6237806","SS-021":"11400296","SS-023":"10345419","SS-024":"9934676","SS-025":"12933101","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Fructose","SS-001":"90386","SS-002":"113841","SS-003":"120699","SS-004":"72239","SS-005":"150872","SS-007":"801326","SS-008":"537240","SS-009":"436682","SS-010":"487803","SS-011":"638977","SS-014":"101515","SS-015":"74899","SS-016":"26172","SS-017":"15709","SS-018":"14609","SS-019":"154790","SS-020":"46683","SS-021":"10990","SS-023":"38383","SS-024":"16174","SS-025":"30649","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Gluconic acid","SS-001":"11133992","SS-002":"9420323","SS-003":"10119345","SS-004":"6416100","SS-005":"8312162","SS-007":"9413573","SS-008":"3694381","SS-009":"3645730","SS-010":"5712278","SS-011":"5265934","SS-014":"1799778","SS-015":"5221620","SS-016":"4452596","SS-017":"2750369","SS-018":"1307360","SS-019":"2851933","SS-020":"2763286","SS-021":"2407759","SS-023":"2340632","SS-024":"2039239","SS-025":"2746747","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Glucose","SS-001":"4703430","SS-002":"5508342","SS-003":"6267154","SS-004":"5879544","SS-005":"7258694","SS-007":"9445868","SS-008":"4648402","SS-009":"4876306","SS-010":"5703642","SS-011":"8062790","SS-014":"7344102","SS-015":"9262289","SS-016":"8604803","SS-017":"9963111","SS-018":"5452320","SS-019":"7085258","SS-020":"11750227","SS-021":"9803111","SS-023":"10451807","SS-024":"7532136","SS-025":"9945484","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Glucuronic acid","SS-001":"116239","SS-002":"131554","SS-003":"120560","SS-004":"135896","SS-005":"161798","SS-007":"164035","SS-008":"113730","SS-009":"147830","SS-010":"113368","SS-011":"151769","SS-014":"110623","SS-015":"78608","SS-016":"89351","SS-017":"120062","SS-018":"51117","SS-019":"82495","SS-020":"104135","SS-021":"72854","SS-023":"61311","SS-024":"232698","SS-025":"66041","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Glutamic acid","SS-001":"5432924","SS-002":"6061676","SS-003":"6253282","SS-004":"7499076","SS-005":"8134034","SS-007":"10586421","SS-008":"6174020","SS-009":"7472040","SS-010":"8386270","SS-011":"8825646","SS-014":"5766364","SS-015":"5525630","SS-016":"5389574","SS-017":"5468690","SS-018":"3624506","SS-019":"6631494","SS-020":"5631136","SS-021":"5648752","SS-023":"5229526","SS-024":"4526876","SS-025":"4945366","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Glutamine","SS-001":"12796339","SS-002":"13589933","SS-003":"13282189","SS-004":"17529562","SS-005":"17658318","SS-007":"18029900","SS-008":"10947636","SS-009":"13910145","SS-010":"18301320","SS-011":"17449042","SS-014":"16992536","SS-015":"18460746","SS-016":"16565621","SS-017":"17796904","SS-018":"8372542","SS-019":"15803967","SS-020":"15757212","SS-021":"20293318","SS-023":"15804560","SS-024":"16774540","SS-025":"20630192","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"GMP","SS-001":"14915","SS-002":"14660","SS-003":"20610","SS-004":"16218","SS-005":"17020","SS-007":"26270","SS-008":"15357","SS-009":"9263","SS-010":"10320","SS-011":"16051","SS-014":"19259","SS-015":"24169","SS-016":"19498","SS-017":"27280","SS-018":"14519","SS-019":"48647","SS-020":"52187","SS-021":"10602","SS-023":"17997","SS-024":"12785","SS-025":"19402","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Hexose 6-phosphate","SS-001":"1056310","SS-002":"1121228","SS-003":"1337882","SS-004":"1646154","SS-005":"1346339","SS-007":"2596932","SS-008":"1477704","SS-009":"1423638","SS-010":"1494193","SS-011":"1757465","SS-014":"1687918","SS-015":"1937140","SS-016":"1423014","SS-017":"1683741","SS-018":"1008484","SS-019":"2733695","SS-020":"2169372","SS-021":"1682495","SS-023":"2226820","SS-024":"1585192","SS-025":"1513940","blank1":"8301.1","blank2":"110120.7","blank3":"124624.77"},{"Metabolite":"IMP","SS-001":"8245","SS-002":"8164","SS-003":"10944","SS-004":"16066","SS-005":"7147","SS-007":"31504","SS-008":"7346","SS-009":"18882","SS-010":"19789","SS-011":"11378","SS-014":"95216","SS-015":"82192","SS-016":"93223","SS-017":"49081","SS-018":"44547","SS-019":"61459","SS-020":"134009","SS-021":"76294","SS-023":"60079","SS-024":"50534","SS-025":"73458","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Lactic acid","SS-001":"705205","SS-002":"748923","SS-003":"715470","SS-004":"906607","SS-005":"616020","SS-007":"1594623","SS-008":"823519","SS-009":"817387","SS-010":"587428","SS-011":"1078588","SS-014":"779945","SS-015":"1165578","SS-016":"695779","SS-017":"736252","SS-018":"631694","SS-019":"954583","SS-020":"1700479","SS-021":"1133904","SS-023":"1185889","SS-024":"888118","SS-025":"1419407","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Myo-inositol","SS-001":"538592","SS-002":"750510","SS-003":"556433","SS-004":"686567","SS-005":"738276","SS-007":"1236158","SS-008":"636457","SS-009":"639018","SS-010":"844526","SS-011":"811872","SS-014":"794417","SS-015":"823924","SS-016":"694607","SS-017":"845585","SS-018":"555264","SS-019":"616429","SS-020":"1098805","SS-021":"730101","SS-023":"735070","SS-024":"550303","SS-025":"922167","blank1":"36560.52","blank2":"40758.11","blank3":"0"},{"Metabolite":"N-Acetyl-glucosamine 6-phosphate","SS-001":"27967","SS-002":"79477","SS-003":"59284","SS-004":"83653","SS-005":"103242","SS-007":"194236","SS-008":"77284","SS-009":"101133","SS-010":"123718","SS-011":"157334","SS-014":"17789","SS-015":"13497","SS-016":"22505","SS-017":"13896","SS-018":"14759","SS-019":"7777","SS-020":"21475","SS-021":"8177","SS-023":"33716","SS-024":"16938","SS-025":"30712","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Oxoglutaric acid","SS-001":"414335","SS-002":"359661","SS-003":"629819","SS-004":"329524","SS-005":"379660","SS-007":"606900","SS-008":"570928","SS-009":"871759","SS-010":"745251","SS-011":"1445712","SS-014":"473852","SS-015":"300547","SS-016":"242608","SS-017":"550836","SS-018":"60597","SS-019":"534572","SS-020":"396226","SS-021":"1044565","SS-023":"217405","SS-024":"97240","SS-025":"816198","blank1":"13677.95","blank2":"17036.14","blank3":"7059.82"},{"Metabolite":"Palmitic acid","SS-001":"14542429","SS-002":"20539260","SS-003":"14502083","SS-004":"14339492","SS-005":"15479085","SS-007":"21218094","SS-008":"13877728","SS-009":"16794906","SS-010":"18566162","SS-011":"20775776","SS-014":"17521362","SS-015":"23367616","SS-016":"12508727","SS-017":"14391701","SS-018":"13946275","SS-019":"14903028","SS-020":"28868918","SS-021":"17582376","SS-023":"14162825","SS-024":"15014919","SS-025":"16717371","blank1":"4381737","blank2":"2893122.75","blank3":"2443627.75"},{"Metabolite":"Pantothenic acid","SS-001":"206044","SS-002":"240966","SS-003":"252594","SS-004":"190460","SS-005":"207352","SS-007":"395709","SS-008":"219259","SS-009":"289910","SS-010":"340218","SS-011":"301018","SS-014":"322691","SS-015":"191607","SS-016":"264953","SS-017":"406228","SS-018":"160443","SS-019":"466462","SS-020":"306934","SS-021":"509308","SS-023":"376829","SS-024":"370908","SS-025":"443022","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Phosphoethanolamine","SS-001":"184851","SS-002":"160036","SS-003":"182529","SS-004":"225797","SS-005":"197459","SS-007":"597470","SS-008":"251465","SS-009":"201934","SS-010":"526168","SS-011":"374828","SS-014":"167999","SS-015":"170435","SS-016":"139720","SS-017":"133735","SS-018":"103496","SS-019":"191564","SS-020":"195036","SS-021":"324602","SS-023":"143717","SS-024":"169525","SS-025":"571160","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Phosphoric acid","SS-001":"546304","SS-002":"545002","SS-003":"750016","SS-004":"1054581","SS-005":"518947","SS-007":"910587","SS-008":"763196","SS-009":"707674","SS-010":"516758","SS-011":"718824","SS-014":"482296","SS-015":"812257","SS-016":"568963","SS-017":"589400","SS-018":"517818","SS-019":"637953","SS-020":"917362","SS-021":"592171","SS-023":"858522","SS-024":"818346","SS-025":"664374","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Pyroglutamic 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acid","SS-001":"603588","SS-002":"666705","SS-003":"688267","SS-004":"946647","SS-005":"736712","SS-007":"922979","SS-008":"891852","SS-009":"619532","SS-010":"505612","SS-011":"825619","SS-014":"1052034","SS-015":"1221799","SS-016":"914038","SS-017":"1036909","SS-018":"630702","SS-019":"1795598","SS-020":"1742516","SS-021":"1330620","SS-023":"2230061","SS-024":"1639402","SS-025":"1461140","blank1":"45388.06","blank2":"41802.56","blank3":"43545.83"},{"Metabolite":"trans-Aconitic acid","SS-001":"55640","SS-002":"85734","SS-003":"69309","SS-004":"111167","SS-005":"100705","SS-007":"307262","SS-008":"119313","SS-009":"130439","SS-010":"158018","SS-011":"142486","SS-014":"50406","SS-015":"22313","SS-016":"38339","SS-017":"55927","SS-018":"0","SS-019":"79898","SS-020":"31738","SS-021":"65281","SS-023":"30911","SS-024":"90683","SS-025":"55198","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"UDP-N-acetylglucosamine","SS-001":"18553","SS-002":"30405","SS-003":"12000","SS-004":"54252","SS-005":"27233","SS-007":"56458","SS-008":"32307","SS-009":"19344","SS-010":"29294","SS-011":"60264","SS-014":"39129","SS-015":"24359","SS-016":"32286","SS-017":"12008","SS-018":"10919","SS-019":"22410","SS-020":"34433","SS-021":"38731","SS-023":"53886","SS-024":"41396","SS-025":"52395","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"UMP","SS-001":"15938","SS-002":"7185","SS-003":"11038","SS-004":"9012","SS-005":"18165","SS-007":"0","SS-008":"21867","SS-009":"12145","SS-010":"12170","SS-011":"7236","SS-014":"90946","SS-015":"22178","SS-016":"63499","SS-017":"36493","SS-018":"25195","SS-019":"64326","SS-020":"62390","SS-021":"35191","SS-023":"30007","SS-024":"13302","SS-025":"25459","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Uracil","SS-001":"181594","SS-002":"236195","SS-003":"196856","SS-004":"293761","SS-005":"274034","SS-007":"304983","SS-008":"217301","SS-009":"248530","SS-010":"244148","SS-011":"293069","SS-014":"143856","SS-015":"208005","SS-016":"186152","SS-017":"262775","SS-018":"134198","SS-019":"264622","SS-020":"260470","SS-021":"263060","SS-023":"198528","SS-024":"177546","SS-025":"260587","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Uric acid","SS-001":"1178866","SS-002":"287226","SS-003":"300042","SS-004":"172971","SS-005":"230942","SS-007":"232053","SS-008":"390872","SS-009":"142485","SS-010":"207782","SS-011":"562135","SS-014":"6611464","SS-015":"2223219","SS-016":"3623143","SS-017":"5560954","SS-018":"2976535","SS-019":"5275390","SS-020":"4679916","SS-021":"4338300","SS-023":"5704568","SS-024":"6699214","SS-025":"4097827","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Uridine","SS-001":"644609","SS-002":"630766","SS-003":"696294","SS-004":"598488","SS-005":"818706","SS-007":"1188280","SS-008":"637971","SS-009":"815847","SS-010":"856027","SS-011":"1198737","SS-014":"1329818","SS-015":"1187978","SS-016":"1331801","SS-017":"1661700","SS-018":"985651","SS-019":"2132234","SS-020":"1594813","SS-021":"1107885","SS-023":"1695996","SS-024":"1368226","SS-025":"1357560","blank1":"0","blank2":"0","blank3":"0"},{"Metabolite":"Xanthine","SS-001":"68921","SS-002":"96285","SS-003":"69180","SS-004":"52733","SS-005":"107380","SS-007":"174906","SS-008":"77042","SS-009":"110642","SS-010":"124986","SS-011":"191208","SS-014":"94615","SS-015":"37366","SS-016":"81017","SS-017":"136426","SS-018":"50916","SS-019":"107904","SS-020":"60775","SS-021":"98321","SS-023":"139374","SS-024":"104025","SS-025":"104538","blank1":"0","blank2":"0","blank3":"0"}],

"Metabolites":[{"Metabolite":"2-Hydroxyglutaric acid","Alt.name":"2-HG","Formula":"C5H8O5","KEGG.ID":"C02630","Sub class":"Hydroxy FA","Retention time":"15.6","MS mode":"neg"},{"Metabolite":"3-Phosphoglyceric acid","Alt.name":"3-Phosphoglycerate","Formula":"C3H7O7P","KEGG.ID":"C00197","Sub class":"Short-chain acids","Retention time":"19","MS mode":"neg"},{"Metabolite":"Pyroglutamic acid","Alt.name":"5-Oxoproline","Formula":"C5H7NO3","KEGG.ID":"C01879","Sub class":"Pyrroline carboxylic acids","Retention time":"9.3","MS mode":"neg"},{"Metabolite":"Oxoglutaric acid","Alt.name":"a-Ketoglutarate","Formula":"C5H6O5","KEGG.ID":"C00026","Sub class":"TCA acids","Retention time":"16.7","MS mode":"neg"},{"Metabolite":"trans-Aconitic acid","Alt.name":"Aconitate","Formula":"C6H6O6","KEGG.ID":"C00417","Sub class":"Tricarboxylic acids","Retention time":"19.3","MS mode":"neg"},{"Metabolite":"ADP","Alt.name":"ADP","Formula":"C10H15N5O10P2","KEGG.ID":"C00008","Sub class":"Purine rNDP","Retention time":"20.3","MS mode":"neg"},{"Metabolite":"Argininosuccinic acid","Alt.name":"Argininosuccinate","Formula":"C10H18N4O6","KEGG.ID":"C03406","Sub class":"Amino acids","Retention time":"13.9","MS mode":"neg"},{"Metabolite":"Asparagine","Alt.name":"Asparagine","Formula":"C4H8N2O3","KEGG.ID":"C00152","Sub class":"Amino acids","Retention time":"8.8","MS mode":"neg"},{"Metabolite":"Aspartic acid","Alt.name":"Aspartate","Formula":"C4H7NO4","KEGG.ID":"C00049","Sub class":"Amino acids","Retention time":"12.7","MS mode":"neg"},{"Metabolite":"Citric acid","Alt.name":"Citrate","Formula":"C6H8O7","KEGG.ID":"C00158","Sub class":"TCA acids","Retention time":"18.8","MS mode":"neg"},{"Metabolite":"Fructose","Alt.name":"Fructose","Formula":"C6H12O6","KEGG.ID":"C00095","Sub class":"Hexoses","Retention time":"5","MS mode":"neg"},{"Metabolite":"Gluconic acid","Alt.name":"Gluconic acid","Formula":"C6H12O7","KEGG.ID":"C00257","Sub class":"Sugar acids","Retention time":"11.3","MS mode":"neg"},{"Metabolite":"Glucose","Alt.name":"Glucose","Formula":"C6H12O6","KEGG.ID":"C00031","Sub class":"Hexoses","Retention time":"5.7","MS mode":"neg"},{"Metabolite":"Glucuronic acid","Alt.name":"Glucuronic acid","Formula":"C6H10O7","KEGG.ID":"C00191","Sub class":"Sugar acids","Retention time":"12","MS mode":"neg"},{"Metabolite":"Glutamic acid","Alt.name":"Glutamate","Formula":"C5H9NO4","KEGG.ID":"C00025","Sub class":"Amino acids","Retention time":"13","MS mode":"neg"},{"Metabolite":"Glutamine","Alt.name":"Glutamine","Formula":"C5H10N2O3","KEGG.ID":"C00064","Sub class":"Amino acids","Retention time":"8.4","MS mode":"neg"},{"Metabolite":"sn-Glycero-3-phosphate","Alt.name":"Glycerol-3-phosphate","Formula":"C3H9O6P","KEGG.ID":"C00093","Sub class":"Organic phosphoric acids","Retention time":"16","MS mode":"neg"},{"Metabolite":"GMP","Alt.name":"GMP","Formula":"C10H14N5O8P","KEGG.ID":"C00144","Sub class":"Purine rNMP","Retention time":"17.8","MS mode":"neg"},{"Metabolite":"Hexose 6-phosphate","Alt.name":"Hexose phosphate","Formula":"C6H13O9P","KEGG.ID":"C00085","Sub class":"Monosaccharide phosphates","Retention time":"16","MS mode":"neg"},{"Metabolite":"IMP","Alt.name":"Inosine monophosphate","Formula":"C10H13N4O8P","KEGG.ID":"C00130","Sub class":"Purine rNMP","Retention time":"18.4","MS mode":"neg"},{"Metabolite":"Myo-inositol","Alt.name":"Inositol","Formula":"C6H12O6","KEGG.ID":"C00137","Sub class":"Inositols","Retention time":"6.7","MS mode":"neg"},{"Metabolite":"Lactic acid","Alt.name":"Lactate","Formula":"C3H6O3","KEGG.ID":"C00186","Sub class":"Short-chain acids","Retention time":"8.9","MS mode":"neg"},{"Metabolite":"D-Malic acid","Alt.name":"Malate","Formula":"C4H6O5","KEGG.ID":"C00149","Sub class":"Beta hydroxy acids","Retention time":"15.7","MS mode":"neg"},{"Metabolite":"N-Acetyl-glucosamine 6-phosphate","Alt.name":"N-Acetylglucosamine-6-phosphate","Formula":"C8H16NO9P","KEGG.ID":"C00357","Sub class":"Acylaminosugars","Retention time":"16","MS mode":"neg"},{"Metabolite":"Palmitic acid","Alt.name":"Palmitate","Formula":"C16H32O2","KEGG.ID":"C00249","Sub class":"Saturated FA","Retention time":"4.9","MS mode":"neg"},{"Metabolite":"Pantothenic acid","Alt.name":"Pantothenate","Formula":"C9H17NO5","KEGG.ID":"C00864","Sub class":"Amino acids","Retention time":"9.2","MS mode":"neg"},{"Metabolite":"Phosphoric acid","Alt.name":"Phosphate","Formula":"PH3O4","KEGG.ID":"C00009","Sub class":"Non-metal phosphates","Retention time":"16.9","MS mode":"neg"},{"Metabolite":"Phosphoethanolamine","Alt.name":"Phosphoethanolamine","Formula":"C2H8NO4P","KEGG.ID":"C00346","Sub class":"Phosphoethanolamines","Retention time":"14.1","MS mode":"neg"},{"Metabolite":"Ribose","Alt.name":"Ribose","Formula":"C5H10O5","KEGG.ID":"C00121","Sub class":"Pentoses","Retention time":"3.8","MS mode":"neg"},{"Metabolite":"Ribose 5-phosphate","Alt.name":"Ribose-5-phosphate","Formula":"C5H11O8P","KEGG.ID":"C00117","Sub class":"Monosaccharide phosphates","Retention time":"16","MS mode":"neg"},{"Metabolite":"Sedoheptulose 7-phosphate","Alt.name":"Sedoheptulose-7-phosphate","Formula":"C7H15O10P","KEGG.ID":"C05382","Sub class":"Monosaccharide phosphates","Retention time":"16.1","MS mode":"neg"},{"Metabolite":"Serine","Alt.name":"Serine","Formula":"C3H7NO3","KEGG.ID":"C00065","Sub class":"Amino acids","Retention time":"8.6","MS mode":"neg"},{"Metabolite":"Sorbitol","Alt.name":"Sorbitol","Formula":"C6H14O6","KEGG.ID":"C00794","Sub class":"Sugar alcohols","Retention time":"5.6","MS mode":"neg"},{"Metabolite":"Succinic acid","Alt.name":"Succinate","Formula":"C4H6O4","KEGG.ID":"C00042","Sub class":"TCA acids","Retention time":"15.7","MS mode":"neg"},{"Metabolite":"UDP-N-acetylglucosamine","Alt.name":"UDP-N-acetylglucosamine","Formula":"C17H27N3O17P2","KEGG.ID":"C00043","Sub class":"Pyrimidine rNDP","Retention time":"16.1","MS mode":"neg"},{"Metabolite":"UMP","Alt.name":"UMP","Formula":"C9H13N2O9P","KEGG.ID":"C00105","Sub class":"Pyrimidine rNMP","Retention time":"16.6","MS mode":"neg"},{"Metabolite":"Uracil","Alt.name":"Uracil","Formula":"C4H4N2O2","KEGG.ID":"C00106","Sub class":"Pyrimidines","Retention time":"3.5","MS mode":"neg"},{"Metabolite":"Uric acid","Alt.name":"Uric acid","Formula":"C5H4N4O3","KEGG.ID":"C00366","Sub class":"Xanthines","Retention time":"12.9","MS mode":"neg"},{"Metabolite":"Uridine","Alt.name":"Uridine","Formula":"C9H12N2O6","KEGG.ID":"C00299","Sub class":"Pyrimidine ribonucleosides","Retention time":"4.7","MS mode":"neg"},{"Metabolite":"Xanthine","Alt.name":"Xanthine","Formula":"C5H4N4O2","KEGG.ID":"C00385","Sub class":"Xanthines","Retention time":"11.8","MS mode":"neg"}]
}

}