{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002971","ANALYSIS_ID":"AN004880","VERSION":"1","CREATED_ON":"November 6, 2023, 9:16 am"},

"PROJECT":{"PROJECT_TITLE":"Bioluminescent light generation","PROJECT_SUMMARY":"Part 2/3 of XR/lactose system demonstrated in E. coli","INSTITUTE":"Vidyasirimedhi Institute of Science and Technology","LAST_NAME":"Sutthaphirom","FIRST_NAME":"Chalermroj","ADDRESS":"555, Moo 1, Payubnai, Wangchan, Rayong, 21210, Thailand","EMAIL":"chalermroj.s_s19@vistec.ac.th","PHONE":"(+66)063-9639915"},

"STUDY":{"STUDY_TITLE":"luminescent T24h","STUDY_SUMMARY":"Untargeted metabolomics of bioluminescent light generating strains at time 24 h","INSTITUTE":"Vidyasirimedhi Institute of Science and Technology","LAST_NAME":"Sutthaphirom","FIRST_NAME":"Chalermroj","ADDRESS":"555, Moo 1, Payubnai, Wangchan, Rayong, 21210, Thailand","EMAIL":"chalermroj.s_s19@vistec.ac.th","PHONE":"(+66)063-9639915","NUM_GROUPS":"2","TOTAL_SUBJECTS":"10"},

"SUBJECT":{"SUBJECT_TYPE":"Bacteria","SUBJECT_SPECIES":"Escherichia coli","TAXONOMY_ID":"562","GENOTYPE_STRAIN":"BL21 (DE3)","CELL_BIOSOURCE_OR_SUPPLIER":"Novagen"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"T24-cde-1.d.DeMP",
"Factors":{"Strain":"lux"}
},
{
"Subject ID":"-",
"Sample ID":"T24-cde-2.d.DeMP",
"Factors":{"Strain":"lux"}
},
{
"Subject ID":"-",
"Sample ID":"T24-cde-3.d.DeMP",
"Factors":{"Strain":"lux"}
},
{
"Subject ID":"-",
"Sample ID":"T24-cde-5.d.DeMP",
"Factors":{"Strain":"lux"}
},
{
"Subject ID":"-",
"Sample ID":"T24-cde-6.d.DeMP",
"Factors":{"Strain":"lux"}
},
{
"Subject ID":"-",
"Sample ID":"T24-cde-XR-2.d.DeMP",
"Factors":{"Strain":"XR"}
},
{
"Subject ID":"-",
"Sample ID":"T24-cde-XR-3.d.DeMP",
"Factors":{"Strain":"XR"}
},
{
"Subject ID":"-",
"Sample ID":"T24-cde-XR-4.d.DeMP",
"Factors":{"Strain":"XR"}
},
{
"Subject ID":"-",
"Sample ID":"T24-cde-XR-5.d.DeMP",
"Factors":{"Strain":"XR"}
},
{
"Subject ID":"-",
"Sample ID":"T24-cde-XR-6.d.DeMP",
"Factors":{"Strain":"XR"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Samples were quenched by cold methanol and were extracted metabolites by cold methanol method.","SAMPLE_TYPE":"Bacterial cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"Cells were incubated with 10 mM lactose in LB at 25˚C for 24 h"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Intracellular metabolites were extracted by cold methanol method. The supernatants were lyophilized and reconstituted in 50% acetonitrile/water."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Agilent 6560","COLUMN_NAME":"Agilent Poroshell 120 HILIC-Z (150 x 2.1 mm, 2.7 µm)","SOLVENT_A":"10 mM ammonium acetate pH 9.0","SOLVENT_B":"10 mM ammonium acetate in 85% acetonitrile/water pH 9.0","FLOW_GRADIENT":"0 min: 96%B, 24 min: 65%B","FLOW_RATE":"0.3 mL/min","COLUMN_TEMPERATURE":"35˚C"},

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

"MS":{"INSTRUMENT_NAME":"Agilent 6560 Ion Mobility","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Raw MS data files (.d) were first demultiplexed using the Agilent De-multiplexing tool (Version 1.0, Agilent Technologies). The demultiplexing data files (.DeMP.d) were recalibrated using IM–MS Reprocessor (Version B.08.00, Agilent Technologies). The reference masses used for mass calibration were m/z 112.985587 and 1033.988109. The CCS calibration was performed by the IM–MS Browser software (Version 10.0, Agilent Technologies)."},

"MS_METABOLITE_DATA":{
"Units":"abundance",

"Data":[{"Metabolite":"N-palmitoyl taurine","T24-cde-1.d.DeMP":"36485992","T24-cde-2.d.DeMP":"42944036","T24-cde-3.d.DeMP":"28880636","T24-cde-5.d.DeMP":"32381336","T24-cde-6.d.DeMP":"35224048","T24-cde-XR-2.d.DeMP":"30219908","T24-cde-XR-3.d.DeMP":"22008378","T24-cde-XR-4.d.DeMP":"21070108","T24-cde-XR-5.d.DeMP":"25352444","T24-cde-XR-6.d.DeMP":"26110894"},{"Metabolite":"Maltotriitol","T24-cde-1.d.DeMP":"1","T24-cde-2.d.DeMP":"183156","T24-cde-3.d.DeMP":"202775","T24-cde-5.d.DeMP":"175850","T24-cde-6.d.DeMP":"174678","T24-cde-XR-2.d.DeMP":"15476474","T24-cde-XR-3.d.DeMP":"16411339","T24-cde-XR-4.d.DeMP":"15879814","T24-cde-XR-5.d.DeMP":"14381132","T24-cde-XR-6.d.DeMP":"14008891"},{"Metabolite":"beta-D-Glc-(1-4)-alpha-L-Rha-(1-3)-beta-D-Glc","T24-cde-1.d.DeMP":"1920635","T24-cde-2.d.DeMP":"1716219","T24-cde-3.d.DeMP":"2171866","T24-cde-5.d.DeMP":"1847343","T24-cde-6.d.DeMP":"1938064","T24-cde-XR-2.d.DeMP":"10039253","T24-cde-XR-3.d.DeMP":"11462608","T24-cde-XR-4.d.DeMP":"11098555","T24-cde-XR-5.d.DeMP":"10243194","T24-cde-XR-6.d.DeMP":"10303218"},{"Metabolite":"D-Sorbitol","T24-cde-1.d.DeMP":"1","T24-cde-2.d.DeMP":"1","T24-cde-3.d.DeMP":"1","T24-cde-5.d.DeMP":"1","T24-cde-6.d.DeMP":"1","T24-cde-XR-2.d.DeMP":"8426280","T24-cde-XR-3.d.DeMP":"8570891","T24-cde-XR-4.d.DeMP":"8264545","T24-cde-XR-5.d.DeMP":"8881989","T24-cde-XR-6.d.DeMP":"8471347"},{"Metabolite":"Inosine","T24-cde-1.d.DeMP":"8027103","T24-cde-2.d.DeMP":"8080949","T24-cde-3.d.DeMP":"8922443","T24-cde-5.d.DeMP":"8057036","T24-cde-6.d.DeMP":"8631416","T24-cde-XR-2.d.DeMP":"6550441","T24-cde-XR-3.d.DeMP":"6535095","T24-cde-XR-4.d.DeMP":"6601595","T24-cde-XR-5.d.DeMP":"5727282","T24-cde-XR-6.d.DeMP":"5726176"},{"Metabolite":"Cyclic adenosine diphosphate ribose","T24-cde-1.d.DeMP":"3617468","T24-cde-2.d.DeMP":"3343489","T24-cde-3.d.DeMP":"3947269","T24-cde-5.d.DeMP":"3508165","T24-cde-6.d.DeMP":"3323606","T24-cde-XR-2.d.DeMP":"5546195","T24-cde-XR-3.d.DeMP":"6290347","T24-cde-XR-4.d.DeMP":"6135381","T24-cde-XR-5.d.DeMP":"5918942","T24-cde-XR-6.d.DeMP":"5742988"},{"Metabolite":"L-Lysine","T24-cde-1.d.DeMP":"3581541","T24-cde-2.d.DeMP":"3181687","T24-cde-3.d.DeMP":"3990000","T24-cde-5.d.DeMP":"2825985","T24-cde-6.d.DeMP":"2800131","T24-cde-XR-2.d.DeMP":"5857272","T24-cde-XR-3.d.DeMP":"6398105","T24-cde-XR-4.d.DeMP":"5687848","T24-cde-XR-5.d.DeMP":"4972758","T24-cde-XR-6.d.DeMP":"4446015"},{"Metabolite":"UDP-N-acetylmuramoyl-L-alanyl-D-γ-glutamyl-meso-2,6- diaminopimelate","T24-cde-1.d.DeMP":"6019475","T24-cde-2.d.DeMP":"5419604","T24-cde-3.d.DeMP":"7204017","T24-cde-5.d.DeMP":"6191594","T24-cde-6.d.DeMP":"5693179","T24-cde-XR-2.d.DeMP":"704262","T24-cde-XR-3.d.DeMP":"858637","T24-cde-XR-4.d.DeMP":"821104","T24-cde-XR-5.d.DeMP":"766006","T24-cde-XR-6.d.DeMP":"665281"},{"Metabolite":"5-Amino-6-ribitylamino uracil","T24-cde-1.d.DeMP":"4304120","T24-cde-2.d.DeMP":"4383955","T24-cde-3.d.DeMP":"4510047","T24-cde-5.d.DeMP":"3881299","T24-cde-6.d.DeMP":"4111475","T24-cde-XR-2.d.DeMP":"3492757","T24-cde-XR-3.d.DeMP":"4217720","T24-cde-XR-4.d.DeMP":"3290756","T24-cde-XR-5.d.DeMP":"2887445","T24-cde-XR-6.d.DeMP":"2792774"},{"Metabolite":"2-Keto-3-deoxy-D-gluconic acid","T24-cde-1.d.DeMP":"1969111","T24-cde-2.d.DeMP":"1916577","T24-cde-3.d.DeMP":"2270943","T24-cde-5.d.DeMP":"1970072","T24-cde-6.d.DeMP":"2028962","T24-cde-XR-2.d.DeMP":"3251791","T24-cde-XR-3.d.DeMP":"3504051","T24-cde-XR-4.d.DeMP":"3424651","T24-cde-XR-5.d.DeMP":"3174218","T24-cde-XR-6.d.DeMP":"3117625"},{"Metabolite":"Xanthine","T24-cde-1.d.DeMP":"1897989","T24-cde-2.d.DeMP":"1835331","T24-cde-3.d.DeMP":"2058546","T24-cde-5.d.DeMP":"1979564","T24-cde-6.d.DeMP":"2074466","T24-cde-XR-2.d.DeMP":"2759919","T24-cde-XR-3.d.DeMP":"2790685","T24-cde-XR-4.d.DeMP":"2729961","T24-cde-XR-5.d.DeMP":"2781850","T24-cde-XR-6.d.DeMP":"2691576"},{"Metabolite":"L-Histidine","T24-cde-1.d.DeMP":"3028962","T24-cde-2.d.DeMP":"2962911","T24-cde-3.d.DeMP":"3234900","T24-cde-5.d.DeMP":"2941161","T24-cde-6.d.DeMP":"3378379","T24-cde-XR-2.d.DeMP":"1775632","T24-cde-XR-3.d.DeMP":"2008097","T24-cde-XR-4.d.DeMP":"1720412","T24-cde-XR-5.d.DeMP":"2092593","T24-cde-XR-6.d.DeMP":"2001680"},{"Metabolite":"L-Fuculose 1-phosphate","T24-cde-1.d.DeMP":"1","T24-cde-2.d.DeMP":"1","T24-cde-3.d.DeMP":"1035996","T24-cde-5.d.DeMP":"1","T24-cde-6.d.DeMP":"1","T24-cde-XR-2.d.DeMP":"2062111","T24-cde-XR-3.d.DeMP":"2785330","T24-cde-XR-4.d.DeMP":"2534106","T24-cde-XR-5.d.DeMP":"2254083","T24-cde-XR-6.d.DeMP":"1966883"},{"Metabolite":"UMP / Uridine 5-monophosphate","T24-cde-1.d.DeMP":"767300","T24-cde-2.d.DeMP":"631539","T24-cde-3.d.DeMP":"943613","T24-cde-5.d.DeMP":"663606","T24-cde-6.d.DeMP":"680134","T24-cde-XR-2.d.DeMP":"1999990","T24-cde-XR-3.d.DeMP":"2901669","T24-cde-XR-4.d.DeMP":"2596668","T24-cde-XR-5.d.DeMP":"2085057","T24-cde-XR-6.d.DeMP":"1826940"},{"Metabolite":"N-stearoyl taurine","T24-cde-1.d.DeMP":"2960266","T24-cde-2.d.DeMP":"3345663","T24-cde-3.d.DeMP":"2033747","T24-cde-5.d.DeMP":"2315557","T24-cde-6.d.DeMP":"2486422","T24-cde-XR-2.d.DeMP":"2001853","T24-cde-XR-3.d.DeMP":"1426370","T24-cde-XR-4.d.DeMP":"1473587","T24-cde-XR-5.d.DeMP":"1839813","T24-cde-XR-6.d.DeMP":"1540134"},{"Metabolite":"PS(18:0/0:0)","T24-cde-1.d.DeMP":"2715612","T24-cde-2.d.DeMP":"2406186","T24-cde-3.d.DeMP":"2694358","T24-cde-5.d.DeMP":"3034877","T24-cde-6.d.DeMP":"2005763","T24-cde-XR-2.d.DeMP":"789730","T24-cde-XR-3.d.DeMP":"1057990","T24-cde-XR-4.d.DeMP":"733077","T24-cde-XR-5.d.DeMP":"1036005","T24-cde-XR-6.d.DeMP":"707907"},{"Metabolite":"Farnesyl pyrophosphate","T24-cde-1.d.DeMP":"898541","T24-cde-2.d.DeMP":"813468","T24-cde-3.d.DeMP":"1098151","T24-cde-5.d.DeMP":"820355","T24-cde-6.d.DeMP":"816595","T24-cde-XR-2.d.DeMP":"1635208","T24-cde-XR-3.d.DeMP":"2217933","T24-cde-XR-4.d.DeMP":"2216084","T24-cde-XR-5.d.DeMP":"1553956","T24-cde-XR-6.d.DeMP":"1467541"},{"Metabolite":"NAD","T24-cde-1.d.DeMP":"910568","T24-cde-2.d.DeMP":"815223","T24-cde-3.d.DeMP":"1036313","T24-cde-5.d.DeMP":"950955","T24-cde-6.d.DeMP":"878971","T24-cde-XR-2.d.DeMP":"1656296","T24-cde-XR-3.d.DeMP":"1893008","T24-cde-XR-4.d.DeMP":"1580788","T24-cde-XR-5.d.DeMP":"1733680","T24-cde-XR-6.d.DeMP":"1455727"},{"Metabolite":"dTDP-6-deoxy-D-allose","T24-cde-1.d.DeMP":"748269","T24-cde-2.d.DeMP":"706876","T24-cde-3.d.DeMP":"941710","T24-cde-5.d.DeMP":"755761","T24-cde-6.d.DeMP":"765740","T24-cde-XR-2.d.DeMP":"1414156","T24-cde-XR-3.d.DeMP":"1666012","T24-cde-XR-4.d.DeMP":"1627465","T24-cde-XR-5.d.DeMP":"1500976","T24-cde-XR-6.d.DeMP":"1436199"},{"Metabolite":"LysoPE(0:0/18:1(9Z))","T24-cde-1.d.DeMP":"1259348","T24-cde-2.d.DeMP":"2100646","T24-cde-3.d.DeMP":"1033346","T24-cde-5.d.DeMP":"1375243","T24-cde-6.d.DeMP":"1467344","T24-cde-XR-2.d.DeMP":"907313","T24-cde-XR-3.d.DeMP":"633452","T24-cde-XR-4.d.DeMP":"599888","T24-cde-XR-5.d.DeMP":"770270","T24-cde-XR-6.d.DeMP":"800688"},{"Metabolite":"Dihydroxyacetone (glycerone)","T24-cde-1.d.DeMP":"1","T24-cde-2.d.DeMP":"1","T24-cde-3.d.DeMP":"1","T24-cde-5.d.DeMP":"1","T24-cde-6.d.DeMP":"1","T24-cde-XR-2.d.DeMP":"1438323","T24-cde-XR-3.d.DeMP":"1477705","T24-cde-XR-4.d.DeMP":"1","T24-cde-XR-5.d.DeMP":"1326248","T24-cde-XR-6.d.DeMP":"1412103"},{"Metabolite":"cAMP / Adenosine 3-5-cyclic monophosphate","T24-cde-1.d.DeMP":"730102","T24-cde-2.d.DeMP":"695951","T24-cde-3.d.DeMP":"831283","T24-cde-5.d.DeMP":"748565","T24-cde-6.d.DeMP":"800639","T24-cde-XR-2.d.DeMP":"1086716","T24-cde-XR-3.d.DeMP":"1165590","T24-cde-XR-4.d.DeMP":"1164130","T24-cde-XR-5.d.DeMP":"1103041","T24-cde-XR-6.d.DeMP":"1056804"},{"Metabolite":"UDP-N-acetylmuraminate","T24-cde-1.d.DeMP":"1233778","T24-cde-2.d.DeMP":"1205875","T24-cde-3.d.DeMP":"1675849","T24-cde-5.d.DeMP":"1268108","T24-cde-6.d.DeMP":"1316965","T24-cde-XR-2.d.DeMP":"701540","T24-cde-XR-3.d.DeMP":"907029","T24-cde-XR-4.d.DeMP":"908480","T24-cde-XR-5.d.DeMP":"753417","T24-cde-XR-6.d.DeMP":"683168"},{"Metabolite":"N-Succinyl-2-amino-6-oxopimelate","T24-cde-1.d.DeMP":"1784711","T24-cde-2.d.DeMP":"1048234","T24-cde-3.d.DeMP":"1858630","T24-cde-5.d.DeMP":"1246810","T24-cde-6.d.DeMP":"910060","T24-cde-XR-2.d.DeMP":"1855104","T24-cde-XR-3.d.DeMP":"631400","T24-cde-XR-4.d.DeMP":"1","T24-cde-XR-5.d.DeMP":"1956389","T24-cde-XR-6.d.DeMP":"828915"},{"Metabolite":"D-Glucose 6-phosphate","T24-cde-1.d.DeMP":"1309645","T24-cde-2.d.DeMP":"1176379","T24-cde-3.d.DeMP":"1511923","T24-cde-5.d.DeMP":"1291515","T24-cde-6.d.DeMP":"1146034","T24-cde-XR-2.d.DeMP":"633529","T24-cde-XR-3.d.DeMP":"742475","T24-cde-XR-4.d.DeMP":"727366","T24-cde-XR-5.d.DeMP":"657781","T24-cde-XR-6.d.DeMP":"1"},{"Metabolite":"1,5-Anhydrosorbitol","T24-cde-1.d.DeMP":"1","T24-cde-2.d.DeMP":"1","T24-cde-3.d.DeMP":"1","T24-cde-5.d.DeMP":"1","T24-cde-6.d.DeMP":"1","T24-cde-XR-2.d.DeMP":"1023264","T24-cde-XR-3.d.DeMP":"1072431","T24-cde-XR-4.d.DeMP":"989000","T24-cde-XR-5.d.DeMP":"1071539","T24-cde-XR-6.d.DeMP":"1035719"},{"Metabolite":"Poly-g-D-glutamate","T24-cde-1.d.DeMP":"636745","T24-cde-2.d.DeMP":"560326","T24-cde-3.d.DeMP":"845186","T24-cde-5.d.DeMP":"570189","T24-cde-6.d.DeMP":"561744","T24-cde-XR-2.d.DeMP":"789952","T24-cde-XR-3.d.DeMP":"1074789","T24-cde-XR-4.d.DeMP":"1018199","T24-cde-XR-5.d.DeMP":"831420","T24-cde-XR-6.d.DeMP":"749535"},{"Metabolite":"DL-3-Phenyllactic 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/ Uridine 5''-diphosphate","T24-cde-1.d.DeMP":"211486","T24-cde-2.d.DeMP":"196649","T24-cde-3.d.DeMP":"255348","T24-cde-5.d.DeMP":"135586","T24-cde-6.d.DeMP":"148129","T24-cde-XR-2.d.DeMP":"1","T24-cde-XR-3.d.DeMP":"135476","T24-cde-XR-4.d.DeMP":"1","T24-cde-XR-5.d.DeMP":"1","T24-cde-XR-6.d.DeMP":"1"},{"Metabolite":"NADPH","T24-cde-1.d.DeMP":"1","T24-cde-2.d.DeMP":"1","T24-cde-3.d.DeMP":"1","T24-cde-5.d.DeMP":"1","T24-cde-6.d.DeMP":"1","T24-cde-XR-2.d.DeMP":"31809","T24-cde-XR-3.d.DeMP":"250440","T24-cde-XR-4.d.DeMP":"196534","T24-cde-XR-5.d.DeMP":"59513","T24-cde-XR-6.d.DeMP":"156982"},{"Metabolite":"1,6-Anhydro-N-acetyl-beta-muramate","T24-cde-1.d.DeMP":"190093","T24-cde-2.d.DeMP":"163067","T24-cde-3.d.DeMP":"241350","T24-cde-5.d.DeMP":"112478","T24-cde-6.d.DeMP":"138806","T24-cde-XR-2.d.DeMP":"1","T24-cde-XR-3.d.DeMP":"115464","T24-cde-XR-4.d.DeMP":"98549","T24-cde-XR-5.d.DeMP":"40875","T24-cde-XR-6.d.DeMP":"1"},{"Metabolite":"7-Hydroxy-6-methyl-8-ribityl lumazine","T24-cde-1.d.DeMP":"1","T24-cde-2.d.DeMP":"112297","T24-cde-3.d.DeMP":"1","T24-cde-5.d.DeMP":"111367","T24-cde-6.d.DeMP":"114003","T24-cde-XR-2.d.DeMP":"131968","T24-cde-XR-3.d.DeMP":"143415","T24-cde-XR-4.d.DeMP":"147619","T24-cde-XR-5.d.DeMP":"136409","T24-cde-XR-6.d.DeMP":"119197"},{"Metabolite":"dT / Thymidine","T24-cde-1.d.DeMP":"99901","T24-cde-2.d.DeMP":"1","T24-cde-3.d.DeMP":"1","T24-cde-5.d.DeMP":"1","T24-cde-6.d.DeMP":"1","T24-cde-XR-2.d.DeMP":"137110","T24-cde-XR-3.d.DeMP":"147746","T24-cde-XR-4.d.DeMP":"137512","T24-cde-XR-5.d.DeMP":"115062","T24-cde-XR-6.d.DeMP":"120319"},{"Metabolite":"Glycerophosphocholine","T24-cde-1.d.DeMP":"1","T24-cde-2.d.DeMP":"1","T24-cde-3.d.DeMP":"1","T24-cde-5.d.DeMP":"1","T24-cde-6.d.DeMP":"1","T24-cde-XR-2.d.DeMP":"141477","T24-cde-XR-3.d.DeMP":"164003","T24-cde-XR-4.d.DeMP":"145422","T24-cde-XR-5.d.DeMP":"136353","T24-cde-XR-6.d.DeMP":"1"},{"Metabolite":"UDP-3-O-(β-hydroxymyristoyl)-GlcNAc","T24-cde-1.d.DeMP":"1","T24-cde-2.d.DeMP":"1","T24-cde-3.d.DeMP":"1","T24-cde-5.d.DeMP":"1","T24-cde-6.d.DeMP":"1","T24-cde-XR-2.d.DeMP":"122760","T24-cde-XR-3.d.DeMP":"115720","T24-cde-XR-4.d.DeMP":"108301","T24-cde-XR-5.d.DeMP":"131867","T24-cde-XR-6.d.DeMP":"98315"},{"Metabolite":"S-Ribosyl-L-homocysteine","T24-cde-1.d.DeMP":"1","T24-cde-2.d.DeMP":"1","T24-cde-3.d.DeMP":"1","T24-cde-5.d.DeMP":"1","T24-cde-6.d.DeMP":"1","T24-cde-XR-2.d.DeMP":"115898","T24-cde-XR-3.d.DeMP":"143834","T24-cde-XR-4.d.DeMP":"134502","T24-cde-XR-5.d.DeMP":"115272","T24-cde-XR-6.d.DeMP":"1"},{"Metabolite":"Indolelactic 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acid","T24-cde-1.d.DeMP":"1","T24-cde-2.d.DeMP":"1","T24-cde-3.d.DeMP":"1","T24-cde-5.d.DeMP":"1","T24-cde-6.d.DeMP":"1","T24-cde-XR-2.d.DeMP":"1","T24-cde-XR-3.d.DeMP":"88121","T24-cde-XR-4.d.DeMP":"147281","T24-cde-XR-5.d.DeMP":"169400","T24-cde-XR-6.d.DeMP":"56164"},{"Metabolite":"Maltotetraose","T24-cde-1.d.DeMP":"1","T24-cde-2.d.DeMP":"31947","T24-cde-3.d.DeMP":"1","T24-cde-5.d.DeMP":"1","T24-cde-6.d.DeMP":"1","T24-cde-XR-2.d.DeMP":"74829","T24-cde-XR-3.d.DeMP":"94298","T24-cde-XR-4.d.DeMP":"42843","T24-cde-XR-5.d.DeMP":"63179","T24-cde-XR-6.d.DeMP":"1"},{"Metabolite":"4-Phosphopantothenoylcysteine","T24-cde-1.d.DeMP":"1","T24-cde-2.d.DeMP":"1","T24-cde-3.d.DeMP":"51415","T24-cde-5.d.DeMP":"1","T24-cde-6.d.DeMP":"1","T24-cde-XR-2.d.DeMP":"31254","T24-cde-XR-3.d.DeMP":"44680","T24-cde-XR-4.d.DeMP":"11277","T24-cde-XR-5.d.DeMP":"22084","T24-cde-XR-6.d.DeMP":"8011"},{"Metabolite":"ITP / Inosine 5''-triphopshate","T24-cde-1.d.DeMP":"569355","T24-cde-2.d.DeMP":"228587","T24-cde-3.d.DeMP":"1","T24-cde-5.d.DeMP":"500599","T24-cde-6.d.DeMP":"592006","T24-cde-XR-2.d.DeMP":"18343","T24-cde-XR-3.d.DeMP":"1","T24-cde-XR-4.d.DeMP":"1","T24-cde-XR-5.d.DeMP":"1","T24-cde-XR-6.d.DeMP":"1"},{"Metabolite":"PE(16:0/18:2(9Z,12Z))","T24-cde-1.d.DeMP":"305866","T24-cde-2.d.DeMP":"55947","T24-cde-3.d.DeMP":"292975","T24-cde-5.d.DeMP":"520123","T24-cde-6.d.DeMP":"237881","T24-cde-XR-2.d.DeMP":"170221","T24-cde-XR-3.d.DeMP":"1","T24-cde-XR-4.d.DeMP":"1","T24-cde-XR-5.d.DeMP":"1","T24-cde-XR-6.d.DeMP":"1"},{"Metabolite":"UDP-N-acetylmuramoyl-L-alanyl-D-glutamate","T24-cde-1.d.DeMP":"275901","T24-cde-2.d.DeMP":"244359","T24-cde-3.d.DeMP":"363125","T24-cde-5.d.DeMP":"256063","T24-cde-6.d.DeMP":"227834","T24-cde-XR-2.d.DeMP":"1","T24-cde-XR-3.d.DeMP":"1","T24-cde-XR-4.d.DeMP":"1","T24-cde-XR-5.d.DeMP":"1","T24-cde-XR-6.d.DeMP":"1"},{"Metabolite":"Beta-d-lactose","T24-cde-1.d.DeMP":"183960","T24-cde-2.d.DeMP":"155852","T24-cde-3.d.DeMP":"229680","T24-cde-5.d.DeMP":"212880","T24-cde-6.d.DeMP":"201894","T24-cde-XR-2.d.DeMP":"10391","T24-cde-XR-3.d.DeMP":"1","T24-cde-XR-4.d.DeMP":"15823","T24-cde-XR-5.d.DeMP":"1","T24-cde-XR-6.d.DeMP":"1"},{"Metabolite":"Flavine mononucleotide (FMN)","T24-cde-1.d.DeMP":"69180","T24-cde-2.d.DeMP":"64577","T24-cde-3.d.DeMP":"101116","T24-cde-5.d.DeMP":"73435","T24-cde-6.d.DeMP":"76080","T24-cde-XR-2.d.DeMP":"19714","T24-cde-XR-3.d.DeMP":"1","T24-cde-XR-4.d.DeMP":"1","T24-cde-XR-5.d.DeMP":"1","T24-cde-XR-6.d.DeMP":"1"},{"Metabolite":"4-Hydroxyphenylacetyl-CoA","T24-cde-1.d.DeMP":"68117","T24-cde-2.d.DeMP":"38534","T24-cde-3.d.DeMP":"120084","T24-cde-5.d.DeMP":"48286","T24-cde-6.d.DeMP":"51464","T24-cde-XR-2.d.DeMP":"1","T24-cde-XR-3.d.DeMP":"1","T24-cde-XR-4.d.DeMP":"1","T24-cde-XR-5.d.DeMP":"1","T24-cde-XR-6.d.DeMP":"1"},{"Metabolite":"Adenosine","T24-cde-1.d.DeMP":"1","T24-cde-2.d.DeMP":"65216","T24-cde-3.d.DeMP":"76043","T24-cde-5.d.DeMP":"80126","T24-cde-6.d.DeMP":"82579","T24-cde-XR-2.d.DeMP":"1","T24-cde-XR-3.d.DeMP":"1","T24-cde-XR-4.d.DeMP":"64241","T24-cde-XR-5.d.DeMP":"1","T24-cde-XR-6.d.DeMP":"1"},{"Metabolite":"7E-Octadecenoic acid","T24-cde-1.d.DeMP":"37343","T24-cde-2.d.DeMP":"96504","T24-cde-3.d.DeMP":"1","T24-cde-5.d.DeMP":"76184","T24-cde-6.d.DeMP":"75315","T24-cde-XR-2.d.DeMP":"1","T24-cde-XR-3.d.DeMP":"1","T24-cde-XR-4.d.DeMP":"1","T24-cde-XR-5.d.DeMP":"1","T24-cde-XR-6.d.DeMP":"1"},{"Metabolite":"UDP-N-acetylmuramoyl-L-alanine","T24-cde-1.d.DeMP":"60770","T24-cde-2.d.DeMP":"58589","T24-cde-3.d.DeMP":"81559","T24-cde-5.d.DeMP":"26969","T24-cde-6.d.DeMP":"30078","T24-cde-XR-2.d.DeMP":"1","T24-cde-XR-3.d.DeMP":"1","T24-cde-XR-4.d.DeMP":"1","T24-cde-XR-5.d.DeMP":"1","T24-cde-XR-6.d.DeMP":"1"},{"Metabolite":"CoA-glutathione","T24-cde-1.d.DeMP":"1","T24-cde-2.d.DeMP":"1","T24-cde-3.d.DeMP":"1","T24-cde-5.d.DeMP":"1","T24-cde-6.d.DeMP":"1","T24-cde-XR-2.d.DeMP":"27697","T24-cde-XR-3.d.DeMP":"1","T24-cde-XR-4.d.DeMP":"1","T24-cde-XR-5.d.DeMP":"77110","T24-cde-XR-6.d.DeMP":"67650"},{"Metabolite":"Imidazole lactate","T24-cde-1.d.DeMP":"457842","T24-cde-2.d.DeMP":"438487","T24-cde-3.d.DeMP":"424047","T24-cde-5.d.DeMP":"407350","T24-cde-6.d.DeMP":"1","T24-cde-XR-2.d.DeMP":"1","T24-cde-XR-3.d.DeMP":"1","T24-cde-XR-4.d.DeMP":"1","T24-cde-XR-5.d.DeMP":"1","T24-cde-XR-6.d.DeMP":"1"},{"Metabolite":"Stearoyl-CoA","T24-cde-1.d.DeMP":"41289","T24-cde-2.d.DeMP":"82413","T24-cde-3.d.DeMP":"118060","T24-cde-5.d.DeMP":"63961","T24-cde-6.d.DeMP":"1","T24-cde-XR-2.d.DeMP":"1","T24-cde-XR-3.d.DeMP":"1","T24-cde-XR-4.d.DeMP":"1","T24-cde-XR-5.d.DeMP":"1","T24-cde-XR-6.d.DeMP":"1"},{"Metabolite":"PE(14:1(9Z)/18:1(9Z))","T24-cde-1.d.DeMP":"42821","T24-cde-2.d.DeMP":"31116","T24-cde-3.d.DeMP":"12882","T24-cde-5.d.DeMP":"43333","T24-cde-6.d.DeMP":"1","T24-cde-XR-2.d.DeMP":"1","T24-cde-XR-3.d.DeMP":"1","T24-cde-XR-4.d.DeMP":"1","T24-cde-XR-5.d.DeMP":"1","T24-cde-XR-6.d.DeMP":"1"}],

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Species":"[M-H]-"},{"Metabolite":"UDP-N-acetylmuramoyl-L-alanyl-D-γ-glutamyl-meso-2,6- diaminopimelate","Mass":"1051.2747","Retention Time":"15.558723","DT":"20.25078","CCS":"328.58084","Ion Species":"[M-2H]-2"},{"Metabolite":"5-Amino-6-ribitylamino uracil","Mass":"276.1119","Retention Time":"2.705995","DT":"19.713213","CCS":"165.6769","Ion Species":"[M-H]-"},{"Metabolite":"2-Keto-3-deoxy-D-gluconic acid","Mass":"178.0504","Retention Time":"3.5649917","DT":"17.500612","CCS":"148.17201","Ion Species":"[M+CH3COO]-"},{"Metabolite":"Xanthine","Mass":"152.0341","Retention Time":"2.5009959","DT":"13.884546","CCS":"121.05003","Ion Species":"[M-H]-"},{"Metabolite":"L-Histidine","Mass":"155.0695","Retention Time":"6.6779656","DT":"14.814356","CCS":"128.9547","Ion Species":"[M-H]-"},{"Metabolite":"L-Fuculose 1-phosphate","Mass":"244.0342","Retention Time":"8.537962","DT":"17.154419","CCS":"144.98561","Ion Species":"[M-H]-"},{"Metabolite":"UMP / Uridine 5-monophosphate","Mass":"324.0353","Retention Time":"9.206925","DT":"19.371021","CCS":"161.68202","Ion Species":"[M-H]-"},{"Metabolite":"N-stearoyl taurine","Mass":"391.285","Retention Time":"2.0779974","DT":"23.754759","CCS":"196.89525","Ion Species":"[M-H]-"},{"Metabolite":"PS(18:0/0:0)","Mass":"525.3068","Retention Time":"2.225997","DT":"26.930939","CCS":"221.29825","Ion Species":"[M-H]-"},{"Metabolite":"Farnesyl pyrophosphate","Mass":"382.1215","Retention Time":"11.169879","DT":"21.500675","CCS":"178.35893","Ion Species":"[M-H]-"},{"Metabolite":"NAD","Mass":"663.1157","Retention Time":"9.730913","DT":"27.341732","CCS":"223.48474","Ion Species":"[M-H]-"},{"Metabolite":"dTDP-6-deoxy-D-allose","Mass":"548.0805","Retention Time":"7.499954","DT":"26.058178","CCS":"213.90182","Ion Species":"[M-H]-"},{"Metabolite":"LysoPE(0:0/18:1(9Z))","Mass":"479.3004","Retention Time":"2.1889968","DT":"26.080189","CCS":"214.83057","Ion Species":"[M-H]-"},{"Metabolite":"Dihydroxyacetone (glycerone)","Mass":"90.0324","Retention Time":"6.554018","DT":"20.884872","CCS":"191.70885","Ion Species":"[M-H]-"},{"Metabolite":"cAMP / Adenosine 3-5-cyclic monophosphate","Mass":"329.0537","Retention Time":"3.7759907","DT":"20.618776","CCS":"171.98904","Ion Species":"[M-H]-"},{"Metabolite":"UDP-N-acetylmuraminate","Mass":"679.1077","Retention Time":"9.729914","DT":"28.951527","CCS":"236.52737","Ion Species":"[M-H]-"},{"Metabolite":"N-Succinyl-2-amino-6-oxopimelate","Mass":"289.083","Retention Time":"3.5399926","DT":"19.865206","CCS":"166.63008","Ion Species":"[M-H]-"},{"Metabolite":"D-Glucose 6-phosphate","Mass":"260.029","Retention Time":"12.579815","DT":"18.777811","CCS":"156.81781","Ion Species":"[M+CH3COO]-"},{"Metabolite":"1,5-Anhydrosorbitol","Mass":"164.069","Retention Time":"3.836005","DT":"15.071523","CCS":"130.5941","Ion Species":"[M-H]-"},{"Metabolite":"Poly-g-D-glutamate","Mass":"518.1965","Retention Time":"12.567839","DT":"24.942701","CCS":"205.03464","Ion Species":"[M-H]-"},{"Metabolite":"DL-3-Phenyllactic acid","Mass":"166.0626","Retention Time":"2.184997","DT":"15.854479","CCS":"137.29703","Ion Species":"[M-H]-"},{"Metabolite":"N-Glycolylneuraminic acid","Mass":"325.0999","Retention Time":"11.022883","DT":"19.725008","CCS":"164.61436","Ion Species":"[M-H]-"},{"Metabolite":"3-hydroxypalmitoyl-CoA","Mass":"1021.3472","Retention Time":"7.365957","DT":"20.53528","CCS":"333.32306","Ion Species":"[M-2H]-2"},{"Metabolite":"dTDP-4-acetamido-4,6-dideoxy-D-galactose","Mass":"589.1114","Retention Time":"7.10496","DT":"27.627567","CCS":"226.39664","Ion Species":"[M-H]-"},{"Metabolite":"Acetyl-CoA","Mass":"809.1309","Retention Time":"10.865955","DT":"17.539597","CCS":"285.61844","Ion Species":"[M-2H]-2"},{"Metabolite":"Lactitol","Mass":"344.1319","Retention Time":"6.0810037","DT":"22.593666","CCS":"188.07356","Ion Species":"[M-H]-"},{"Metabolite":"Bis-γ-glutamylcystine","Mass":"498.1122","Retention 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}

}