{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST003179","ANALYSIS_ID":"AN005222","VERSION":"1","CREATED_ON":"April 23, 2024, 11:15 pm"},

"PROJECT":{"PROJECT_TITLE":"Property and Activity Refinement of Dihydroquinazolinone-3-carboxamides as Orally Efficacious Antimalarials that Target PfATP4","PROJECT_SUMMARY":"The development of new antimalarial classes is pertinent because of resistance against the current antimalarial treatments. To contribute to the global effort to create new antimalarial therapies, we previously disclosed initial findings on the optimization of the dihydroquinazolinone-3-carboxamide class that targets PfATP4. The preliminary optimization generated analogs, such as 4, that exhibited potent in vitro asexual stage activity but only showed modest oral efficacy in a P. berghei mouse model attributed to its low aqueous solubility and modest metabolic stability. Here we report on correcting these parameters to improve in vivo efficacy. We show that the incorporation of heterocycle systems in the 8-position of the scaffold markedly improved aqueous solubility without a significant loss of asexual parasite activity. Certain configurations of pyrazoles in the 8-position were found to provide the greatest attainable balance between parasite activity, aqueous solubility, and metabolic stability. We were able to show that modifications made to the optimized analogs, such as WJM992 did not perturb the sensitivity to PfATP4 drug-resistant parasites or alter on-target activity in a PfATP4-associated parasite cytosolic Na+ flux assay and gave a distinct metabolic signature indicative of other PfATP4 inhibitors. The optimized analogs showed an appreciable efficacy in malaria mouse models and blocked sexual stage gamete development preventing transmission to mosquitoes.","INSTITUTE":"Monash University","LAST_NAME":"Giannangelo","FIRST_NAME":"Carlo","ADDRESS":"381 Royal Parade, Parkville, Victoria, 3052, Australia","EMAIL":"carlo.giannangelo@monash.edu","PHONE":"99039282"},

"STUDY":{"STUDY_TITLE":"Property and Activity Refinement of Dihydroquinazolinone-3-carboxamides as Orally Efficacious Antimalarials that Target PfATP4","STUDY_SUMMARY":"The development of new antimalarial classes is pertinent because of resistance against the current antimalarial treatments. To contribute to the global effort to create new antimalarial therapies, we previously disclosed initial findings on the optimization of the dihydroquinazolinone-3-carboxamide class that targets PfATP4. The preliminary optimization generated analogs, such as 4, that exhibited potent in vitro asexual stage activity but only showed modest oral efficacy in a P. berghei mouse model attributed to its low aqueous solubility and modest metabolic stability. Here we report on correcting these parameters to improve in vivo efficacy. We show that the incorporation of heterocycle systems in the 8-position of the scaffold markedly improved aqueous solubility without a significant loss of asexual parasite activity. Certain configurations of pyrazoles in the 8-position were found to provide the greatest attainable balance between parasite activity, aqueous solubility, and metabolic stability. We were able to show that modifications made to the optimized analogs, such as WJM992 did not perturb the sensitivity to PfATP4 drug-resistant parasites or alter on-target activity in a PfATP4-associated parasite cytosolic Na+ flux assay and gave a distinct metabolic signature indicative of other PfATP4 inhibitors. The optimized analogs showed an appreciable efficacy in malaria mouse models and blocked sexual stage gamete development preventing transmission to mosquitoes.","INSTITUTE":"Monash University","LAST_NAME":"Giannangelo","FIRST_NAME":"Carlo","ADDRESS":"381 Royal Parade, Parkville, Victoria, 3052, Australia","EMAIL":"carlo.giannangelo@monash.edu","PHONE":"99039282"},

"SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Plasmodium falciparum","TAXONOMY_ID":"5833"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"DMSO_1",
"Factors":{"Sample source":"Pf3D7","Treatment":"DMSO"},
"Additional sample data":{"RAW_FILE_NAME":"DMSO_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"DMSO_2",
"Factors":{"Sample source":"Pf3D7","Treatment":"DMSO"},
"Additional sample data":{"RAW_FILE_NAME":"DMSO_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"DMSO_3",
"Factors":{"Sample source":"Pf3D7","Treatment":"DMSO"},
"Additional sample data":{"RAW_FILE_NAME":"DMSO_3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"DMSO_4",
"Factors":{"Sample source":"Pf3D7","Treatment":"DMSO"},
"Additional sample data":{"RAW_FILE_NAME":"DMSO_4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"KAE609_5x_1",
"Factors":{"Sample source":"Pf3D7","Treatment":"KAE609_5x_IC50"},
"Additional sample data":{"RAW_FILE_NAME":"KAE609_5x_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"KAE609_5x_2",
"Factors":{"Sample source":"Pf3D7","Treatment":"KAE609_5x_IC50"},
"Additional sample data":{"RAW_FILE_NAME":"KAE609_5x_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"KAE609_5x_3",
"Factors":{"Sample source":"Pf3D7","Treatment":"KAE609_5x_IC50"},
"Additional sample data":{"RAW_FILE_NAME":"KAE609_5x_3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"KAE609_20x_1",
"Factors":{"Sample source":"Pf3D7","Treatment":"KAE609_20x_IC50"},
"Additional sample data":{"RAW_FILE_NAME":"KAE609_20x_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"KAE609_20x_2",
"Factors":{"Sample source":"Pf3D7","Treatment":"KAE609_20x_IC50"},
"Additional sample data":{"RAW_FILE_NAME":"KAE609_20x_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"KAE609_20x_3",
"Factors":{"Sample source":"Pf3D7","Treatment":"KAE609_20x_IC50"},
"Additional sample data":{"RAW_FILE_NAME":"KAE609_20x_3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"WJM992_1",
"Factors":{"Sample source":"Pf3D7","Treatment":"WJM992"},
"Additional sample data":{"RAW_FILE_NAME":"WJM992_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"WJM992_2",
"Factors":{"Sample source":"Pf3D7","Treatment":"WJM992"},
"Additional sample data":{"RAW_FILE_NAME":"WJM992_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"WJM992_3",
"Factors":{"Sample source":"Pf3D7","Treatment":"WJM992"},
"Additional sample data":{"RAW_FILE_NAME":"WJM992_3.raw"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"P. falciparum cultures (3D7 strain) synchronized to the mid trophozoite stage were magnet purified to achieve a parasitemia of >90% and hematocrit of 0.5%. Infected RBCs were treated with 70 nM of compound 10ah (5 x EC50), 5 nM (5 x EC50), or 20 nM (20 x EC50) of the known PfATP4 inhibitor KAE609 1, or an equivalent volume of vehicle (DMSO) for 5 h with a minimum of three independent incubations per condition. Following compound incubation, cultures were centrifuged at 1,200 g for 3 min, the media was removed, and the cell pellets were washed in 1 mL of ice-cold PBS. Samples were again centrifuged at 1,200 g for 3 min to remove all of the PBS and metabolites were extracted from 5 x 107 cells using 90 µL of ice-cold methanol extraction solvent. Samples were then incubated on an automatic vortex mixer at 4 °C for 1 h before being centrifuged at 21,000 g for 10 min. The supernatants were transferred into high-performance liquid chromatography (HPLC) vials and stored at -80 °C until liquid chromatography-mass spectrometry (LC-MS) analysis. A 10 µL aliquot from each sample was pooled to serve as a quality control sample for monitoring instrument reproducibility and to aid downstream metabolite identification.","SAMPLE_TYPE":"Plasmodium cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"P. falciparum cultures (3D7 strain) synchronized to the mid trophozoite stage were magnet purified to achieve a parasitemia of >90% and hematocrit of 0.5%. Infected RBCs were treated with 70 nM of compound 10ah (5 x EC50), 5 nM (5 x EC50), or 20 nM (20 x EC50) of the known PfATP4 inhibitor KAE609 1, or an equivalent volume of vehicle (DMSO) for 5 h with a minimum of three independent incubations per condition. Following compound incubation, cultures were centrifuged at 1,200 g for 3 min, the media was removed, and the cell pellets were washed in 1 mL of ice-cold PBS. Samples were again centrifuged at 1,200 g for 3 min to remove all of the PBS and metabolites were extracted from 5 x 107 cells using 90 µL of ice-cold methanol extraction solvent. Samples were then incubated on an automatic vortex mixer at 4 °C for 1 h before being centrifuged at 21,000 g for 10 min. The supernatants were transferred into high-performance liquid chromatography (HPLC) vials and stored at -80 °C until liquid chromatography-mass spectrometry (LC-MS) analysis. A 10 µL aliquot from each sample was pooled to serve as a quality control sample for monitoring instrument reproducibility and to aid downstream metabolite identification."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"P. falciparum cultures (3D7 strain) synchronized to the mid trophozoite stage were magnet purified to achieve a parasitemia of >90% and hematocrit of 0.5%. Infected RBCs were treated with 70 nM of compound 10ah (5 x EC50), 5 nM (5 x EC50), or 20 nM (20 x EC50) of the known PfATP4 inhibitor KAE609 1, or an equivalent volume of vehicle (DMSO) for 5 h with a minimum of three independent incubations per condition. Following compound incubation, cultures were centrifuged at 1,200 g for 3 min, the media was removed, and the cell pellets were washed in 1 mL of ice-cold PBS. Samples were again centrifuged at 1,200 g for 3 min to remove all of the PBS and metabolites were extracted from 5 x 107 cells using 90 µL of ice-cold methanol extraction solvent. Samples were then incubated on an automatic vortex mixer at 4 °C for 1 h before being centrifuged at 21,000 g for 10 min. The supernatants were transferred into high-performance liquid chromatography (HPLC) vials and stored at -80 °C until liquid chromatography-mass spectrometry (LC-MS) analysis. A 10 µL aliquot from each sample was pooled to serve as a quality control sample for monitoring instrument reproducibility and to aid downstream metabolite identification."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Vanquish","COLUMN_NAME":"Merck SeQuant ZIC-pHILIC (150 x 4.6mm,5um)","SOLVENT_A":"20 mM ammonium carbonate","SOLVENT_B":"Acetonitrile","FLOW_GRADIENT":"0–10 min, 80–50% B; 10–12 min, 50–5% B; 12–14 min, 5% B; 14–16 min, 5–80% B and 16–22 min, 80% B","FLOW_RATE":"0.35 mL/min","COLUMN_TEMPERATURE":"25"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Orbitrap Exploris 120","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Data were acquired as a full scan in positive and negative ionization modes with a heated electrospray source and an Orbitrap resolution of 120,000 from 70 to 1,050 m/z. Ion source voltage was 3,500 V in positive mode and 2,500 V in negative mode. The ion transfer tube temperature was 325 °C and the vaporizer temperature was 350 °C. Gas mode was set to static with sheath gas, aux gas, and sweep gas at 50, 10, and 1, respectively. Samples within the LC-MS batch were sorted according to blocks of replicates and randomized. To facilitate metabolite identification, approximately 350 authentic metabolite standards were analyzed before the LC-MS batch, and their peaks and retention time were manually checked using the MZmine software. Pooled biological quality control samples and extraction solvent blanks were analyzed periodically throughout the batch to monitor LC-MS signal reproducibility and assist metabolite identification procedures. Raw LC-MS metabolomics data were analysed using the open source software, IDEOM (http://mzmatch.sourceforge.net/ideom.php). Briefly, the IDEOM workflow uses msconvert to convert raw files to mzXML format, XCMS (Centwave) to pick LC-MS peak signals, and MZmatch for alignment and annotation of related metabolite peaks. Default IDEOM parameters were used to eliminate unwanted noise and artifact peaks. Confident metabolite identification was made by matching accurate masses to the retention time of the ~350 authentic standards. When these authentic standards were unavailable, putative metabolite identification used accurate mass and predicted retention times, as previously described. Metabolite abundance was represented by LC-MS peak height."},

"MS_METABOLITE_DATA":{
"Units":"Peak height",

"Data":[{"Metabolite":"formyl-isoglutamine","WJM992_1":"23867.70508","WJM992_2":"35652.55859","WJM992_3":"33147.08594","KAE609_20x_1":"31571.1875","KAE609_20x_2":"37571.00391","KAE609_20x_3":"31265.49414","KAE609_5x_1":"98797.11719","KAE609_5x_2":"69709.67188","KAE609_5x_3":"81190.35938","DMSO_1":"146232.7344","DMSO_2":"150511.6094","DMSO_3":"143846.2813","DMSO_4":"160954.3125"},{"Metabolite":"Phosphoserine","WJM992_1":"37609.13281","WJM992_2":"27685.65039","WJM992_3":"26482.31055","KAE609_20x_1":"36774.02734","KAE609_20x_2":"31943.24219","KAE609_20x_3":"32916.25391","KAE609_5x_1":"37131.94531","KAE609_5x_2":"33727.06641","KAE609_5x_3":"60315.80078","DMSO_1":"61366.75","DMSO_2":"76765.125","DMSO_3":"74210.54688","DMSO_4":"71467.42188"},{"Metabolite":"Hydantoin-5-propionic acid","WJM992_1":"39525.57813","WJM992_2":"33456.38281","WJM992_3":"29979.85156","KAE609_20x_1":"28511.26563","KAE609_20x_2":"33116.08203","KAE609_20x_3":"42720.94922","KAE609_5x_1":"93107.00781","KAE609_5x_2":"68652.875","KAE609_5x_3":"84043.19531","DMSO_1":"139436.4063","DMSO_2":"114184.2734","DMSO_3":"137499.9688","DMSO_4":"163891.25"},{"Metabolite":"2-Amino-3-carboxymuconic acid semialdehyde","WJM992_1":"56930.47656","WJM992_2":"78528.27344","WJM992_3":"90259.49219","KAE609_20x_1":"88744.77344","KAE609_20x_2":"91175.57031","KAE609_20x_3":"87628.03906","KAE609_5x_1":"108296.9688","KAE609_5x_2":"140912","KAE609_5x_3":"104648.6719","DMSO_1":"128791.6563","DMSO_2":"151359.1094","DMSO_3":"160515.7344","DMSO_4":"170679.5469"},{"Metabolite":"N2-Succinyl-L-glutamic acid 5-semialdehyde","WJM992_1":"60239.10938","WJM992_2":"33609.64844","WJM992_3":"27311.88281","KAE609_20x_1":"58562.16016","KAE609_20x_2":"52858.48438","KAE609_20x_3":"119172.375","KAE609_5x_1":"18228.66211","KAE609_5x_2":"21925.58008","KAE609_5x_3":"23999.51953","DMSO_1":"25408.92969","DMSO_2":"18296.97852","DMSO_3":"18764.17773","DMSO_4":"21356.26953"},{"Metabolite":"Leucodopachrome","WJM992_1":"86846.61719","WJM992_2":"33773.41406","WJM992_3":"34058.63281","KAE609_20x_1":"87976.1875","KAE609_20x_2":"81358.50781","KAE609_20x_3":"134371.0625","KAE609_5x_1":"35989.88281","KAE609_5x_2":"38317.29297","KAE609_5x_3":"36038.57813","DMSO_1":"42788.32813","DMSO_2":"31646.36133","DMSO_3":"36505.65625","DMSO_4":"36735.73047"},{"Metabolite":"N-Formimino-L-glutamate","WJM992_1":"88277.86719","WJM992_2":"93027.25781","WJM992_3":"93601.79688","KAE609_20x_1":"65620.36719","KAE609_20x_2":"81169.70313","KAE609_20x_3":"73663.21094","KAE609_5x_1":"155394.5938","KAE609_5x_2":"165775.4688","KAE609_5x_3":"184430.4531","DMSO_1":"200217.9531","DMSO_2":"206895.1875","DMSO_3":"197610.0469","DMSO_4":"181679.7031"},{"Metabolite":"Acetylphosphate","WJM992_1":"91482.50781","WJM992_2":"85552.32031","WJM992_3":"111272.0625","KAE609_20x_1":"101127.9297","KAE609_20x_2":"86895.38281","KAE609_20x_3":"87241.89063","KAE609_5x_1":"107269.5859","KAE609_5x_2":"79272.74219","KAE609_5x_3":"95192.70313","DMSO_1":"256680.3906","DMSO_2":"183142.3438","DMSO_3":"170446.9063","DMSO_4":"189727.4688"},{"Metabolite":"Imidazoleacetic acid ribotide","WJM992_1":"92861.14063","WJM992_2":"77461.28125","WJM992_3":"68683.53125","KAE609_20x_1":"0","KAE609_20x_2":"0","KAE609_20x_3":"79118.89844","KAE609_5x_1":"255773.375","KAE609_5x_2":"264881.625","KAE609_5x_3":"258320.6719","DMSO_1":"520518.6563","DMSO_2":"403633.4063","DMSO_3":"488003.25","DMSO_4":"467651.125"},{"Metabolite":"N-Hydroxy-L-tyrosine","WJM992_1":"96255.375","WJM992_2":"84698.67188","WJM992_3":"84733.0625","KAE609_20x_1":"100636.6172","KAE609_20x_2":"117801.3125","KAE609_20x_3":"142117.2969","KAE609_5x_1":"72972.33594","KAE609_5x_2":"70280.375","KAE609_5x_3":"71639.27344","DMSO_1":"63557.19141","DMSO_2":"61760.29688","DMSO_3":"69943.29688","DMSO_4":"70303.29688"},{"Metabolite":"2-Aminomuconic acid","WJM992_1":"101862.7109","WJM992_2":"97394.61719","WJM992_3":"109671.0078","KAE609_20x_1":"112661.5703","KAE609_20x_2":"122494.8906","KAE609_20x_3":"126008.2969","KAE609_5x_1":"155707.2656","KAE609_5x_2":"98457.71875","KAE609_5x_3":"154810.2813","DMSO_1":"145854.4375","DMSO_2":"182310.8438","DMSO_3":"165214.2813","DMSO_4":"117464.6641"},{"Metabolite":"Glutamic gamma-semialdehyde","WJM992_1":"102351.9375","WJM992_2":"109505.1953","WJM992_3":"101699.1328","KAE609_20x_1":"114594.3906","KAE609_20x_2":"121359.1797","KAE609_20x_3":"119709.5781","KAE609_5x_1":"246821.3594","KAE609_5x_2":"228980.9063","KAE609_5x_3":"242541.4063","DMSO_1":"285661.7813","DMSO_2":"299699.1875","DMSO_3":"315964.75","DMSO_4":"297613.125"},{"Metabolite":"4-Hydroxyphenylacetaldehyde-oxime","WJM992_1":"106151.4531","WJM992_2":"109899.7266","WJM992_3":"160093.0625","KAE609_20x_1":"150685.6875","KAE609_20x_2":"188964.3594","KAE609_20x_3":"74467.13281","KAE609_5x_1":"271448.75","KAE609_5x_2":"111918.9609","KAE609_5x_3":"120045.4531","DMSO_1":"202799.0938","DMSO_2":"228351.7813","DMSO_3":"239322.2813","DMSO_4":"183395.7813"},{"Metabolite":"3-Mercaptolactic acid","WJM992_1":"108276.4375","WJM992_2":"94595.10156","WJM992_3":"77633.42188","KAE609_20x_1":"107888.9688","KAE609_20x_2":"78753.50781","KAE609_20x_3":"122085.6719","KAE609_5x_1":"114194.5938","KAE609_5x_2":"145275","KAE609_5x_3":"93070.0625","DMSO_1":"95059.48438","DMSO_2":"90880","DMSO_3":"98367.21094","DMSO_4":"126357.3438"},{"Metabolite":"5-Acetamidovalerate","WJM992_1":"141871.75","WJM992_2":"290512.6875","WJM992_3":"203324.0625","KAE609_20x_1":"285904.1875","KAE609_20x_2":"231337.9063","KAE609_20x_3":"270175.875","KAE609_5x_1":"426527.3438","KAE609_5x_2":"309342.8125","KAE609_5x_3":"362054.7813","DMSO_1":"395126.875","DMSO_2":"379057.0938","DMSO_3":"453312.9375","DMSO_4":"425765.0313"},{"Metabolite":"2-Hydroxyethanesulfonate","WJM992_1":"142971.7969","WJM992_2":"153233.2656","WJM992_3":"149414.2188","KAE609_20x_1":"166475.2188","KAE609_20x_2":"168212.7969","KAE609_20x_3":"177954.1563","KAE609_5x_1":"193833.875","KAE609_5x_2":"164219.4688","KAE609_5x_3":"161505.4219","DMSO_1":"151613.1094","DMSO_2":"160319.5469","DMSO_3":"147520.7031","DMSO_4":"175764.1875"},{"Metabolite":"N,N-Dihydroxy-L-tyrosine","WJM992_1":"164959.875","WJM992_2":"277821.7813","WJM992_3":"225121.1719","KAE609_20x_1":"218473.1094","KAE609_20x_2":"165030.3438","KAE609_20x_3":"255432.2188","KAE609_5x_1":"309047.75","KAE609_5x_2":"292846.1563","KAE609_5x_3":"283977.8125","DMSO_1":"379830.0938","DMSO_2":"332899.5938","DMSO_3":"275927.5625","DMSO_4":"287843.4688"},{"Metabolite":"5-(2''-Formylethyl)-4,6-dihydroxypicolinate","WJM992_1":"170262.2969","WJM992_2":"344298.1563","WJM992_3":"229284.1719","KAE609_20x_1":"201118.7656","KAE609_20x_2":"365027.8438","KAE609_20x_3":"291082.875","KAE609_5x_1":"378573.2188","KAE609_5x_2":"314114.375","KAE609_5x_3":"425892.2188","DMSO_1":"118898.9609","DMSO_2":"88249.47656","DMSO_3":"318940.5625","DMSO_4":"303475.3438"},{"Metabolite":"3-Hydroxyanthranilic acid","WJM992_1":"193935.2656","WJM992_2":"189213.2344","WJM992_3":"107222.4531","KAE609_20x_1":"232805.9375","KAE609_20x_2":"165439.7188","KAE609_20x_3":"207268.2031","KAE609_5x_1":"179242.75","KAE609_5x_2":"148010.9375","KAE609_5x_3":"209969.1719","DMSO_1":"230087.5","DMSO_2":"227803.9063","DMSO_3":"262428.9688","DMSO_4":"238161.1563"},{"Metabolite":"Dopaquinone","WJM992_1":"225444.4844","WJM992_2":"183574.5","WJM992_3":"234973.6094","KAE609_20x_1":"212517.7969","KAE609_20x_2":"194222.5469","KAE609_20x_3":"192496.4844","KAE609_5x_1":"288324.0938","KAE609_5x_2":"233932.4844","KAE609_5x_3":"290310","DMSO_1":"314760.7188","DMSO_2":"313039.9375","DMSO_3":"287117.5625","DMSO_4":"309171.7188"},{"Metabolite":"Hydroxypyruvic 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acid","Retention time":"10.03959088","Mass":"136.0372013","KEGGid":"C01620","HMDBID":"HMDB00613_HMDB0000613_HMDB00943","Lmid":"LMFA01050097","InchiKEY":"JPIJQSOTBSSVTP-PWNYCUMCSA-N"},{"Metabolite":"2,5-Dioxopentanoate","Retention time":"11.15131238","Mass":"130.0266214","KEGGid":"C00433","HMDBID":"HMDB0060365","Lmid":"0","InchiKEY":"VHKNBDIQDAXGBL-UHFFFAOYSA-N"},{"Metabolite":"Malonic semialdehyde","Retention time":"9.692413923","Mass":"88.0160532","KEGGid":"C00222","HMDBID":"HMDB11111_HMDB0011111","Lmid":"0","InchiKEY":"OAKURXIZZOAYBC-UHFFFAOYSA-N"},{"Metabolite":"Mannitol 1-phosphate","Retention time":"11.6186409","Mass":"262.0453962","KEGGid":"C02810_C00644_C01096","HMDBID":"HMDB05831_HMDB0001530_HMDB01530_HMDB0005831","Lmid":"0","InchiKEY":"GACTWZZMVMUKNG-KVTDHHQDSA-N"},{"Metabolite":"Oxoglutaric acid","Retention 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time":"9.324863025","Mass":"349.0942118","KEGGid":"0","HMDBID":"0","Lmid":"0","InchiKEY":"FVRWSIPJNWXCEO-UHFFFAOYSA-N"},{"Metabolite":"Pyrimidine 5''-deoxynucleotide","Retention time":"11.06542235","Mass":"278.0663202","KEGGid":"C08249","HMDBID":"0","Lmid":"0","InchiKEY":"OEUMKDRFRJFWKM-DJLDLDEBSA-N"},{"Metabolite":"Melatonin glucuronide","Retention time":"7.649303335","Mass":"408.1534192","KEGGid":"0","HMDBID":"HMDB0060830","Lmid":"0","InchiKEY":"GXNGLFUTEZJKRQ-UHFFFAOYSA-N"},{"Metabolite":"Vitisin B","Retention time":"10.6634817","Mass":"515.1183917","KEGGid":"0","HMDBID":"HMDB0036825","Lmid":"0","InchiKEY":"ZFFLAEFKTXRRFR-UHFFFAOYSA-O"},{"Metabolite":"Fluocinolone","Retention time":"10.71840586","Mass":"412.1694579","KEGGid":"C07006","HMDBID":"0","Lmid":"0","InchiKEY":"UUOUOERPONYGOS-CLCRDYEYSA-N"},{"Metabolite":"mycosporine glycine","Retention time":"9.244131258","Mass":"245.0899001","KEGGid":"0","HMDBID":"0","Lmid":"0","InchiKEY":"XZQILKYKJYHEHD-JTQLQIEISA-M"},{"Metabolite":"Tauro-b-muricholic acid","Retention time":"3.360199191","Mass":"515.2919002","KEGGid":"0","HMDBID":"HMDB0000932_HMDB00932","Lmid":"LMST05040012","InchiKEY":"XSOLDPYUICCHJX-OEYGYFRSSA-N"},{"Metabolite":"3-carboxy-6-(methylsulfanyl)-2-oxohexanoate","Retention time":"6.712104238","Mass":"237.0671196","KEGGid":"0","HMDBID":"0","Lmid":"0","InchiKEY":"WRGKTDWHJSBCJR-UHFFFAOYSA-L"},{"Metabolite":"1,2-dibutyrin","Retention time":"3.440712494","Mass":"232.1310645","KEGGid":"0","HMDBID":"0","Lmid":"0","InchiKEY":"AWHAUPZHZYUHOM-VIFPVBQESA-N"},{"Metabolite":"alpha-glutamyl-L-hydroxyproline","Retention time":"10.08746736","Mass":"260.1008057","KEGGid":"0","HMDBID":"HMDB0011161_HMDB0028820_HMDB11161","Lmid":"0","InchiKEY":"NRSOKLBABRGMGJ-UHFFFAOYSA-N"},{"Metabolite":"cyclopropane phosphatidylglycerol (dihexadec-9,10-cyclo-anoyl, n-C16:0 cyclo)","Retention time":"5.786720861","Mass":"746.5103356","KEGGid":"0","HMDBID":"0","Lmid":"0","InchiKEY":"OBXHKDVMOWISFV-UHFFFAOYSA-N"},{"Metabolite":"N-Acetylaspartylglutamic acid","Retention time":"12.71130412","Mass":"304.0906801","KEGGid":"C12270","HMDBID":"HMDB01067_HMDB0001067","Lmid":"0","InchiKEY":"OPVPGKGADVGKTG-UHFFFAOYSA-N"},{"Metabolite":"N-Nitrosoproline","Retention time":"11.06961386","Mass":"144.0534905","KEGGid":"C19485","HMDBID":"HMDB0041946","Lmid":"0","InchiKEY":"WLKPHJWEIIAIFW-UHFFFAOYSA-N"},{"Metabolite":"hydroxy-3-(tetradecenoyloxy)-propanoic acid","Retention time":"2.93632431","Mass":"314.2094489","KEGGid":"0","HMDBID":"0","Lmid":"LMFA07010692","InchiKEY":"LIMKXIDXBKHPRU-XVWMLYKFSA-N"},{"Metabolite":"heptaprenylphospho-beta-D-mannose","Retention time":"2.34482893","Mass":"744.5305888","KEGGid":"0","HMDBID":"0","Lmid":"0","InchiKEY":"DCOZMBMFGUCCLJ-ZBLQAYDZSA-M"},{"Metabolite":"3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate","Retention time":"6.009255803","Mass":"406.2718572","KEGGid":"C01292","HMDBID":"0","Lmid":"0","InchiKEY":"MIHNUBCEFJLAGN-FPKQAUSASA-N"},{"Metabolite":"hexafluorophosphate","Retention time":"19.20482644","Mass":"145.9719508","KEGGid":"0","HMDBID":"0","Lmid":"0","InchiKEY":"LJQLCJWAZJINEB-UHFFFAOYSA-N"},{"Metabolite":"Xylobiose","Retention time":"10.16823069","Mass":"282.095131","KEGGid":"C01630","HMDBID":"HMDB0029894","Lmid":"0","InchiKEY":"LGQKSQQRKHFMLI-BIDIDBDVSA-N"},{"Metabolite":"erythro-L-galacto-Nonulose","Retention time":"12.0915891","Mass":"270.0951507","KEGGid":"0","HMDBID":"HMDB0029955","Lmid":"0","InchiKEY":"USEZWDIVUDJKCA-UHFFFAOYSA-N"},{"Metabolite":"Bendiocarb","Retention time":"3.264210415","Mass":"223.0844794","KEGGid":"C14433","HMDBID":"0","Lmid":"0","InchiKEY":"XEGGRYVFLWGFHI-UHFFFAOYSA-N"},{"Metabolite":"{3-[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5,7-dihydroxy-4-oxo-4H-chromen-2-yl]phenyl}oxidanesulfonic acid","Retention time":"12.0012781","Mass":"494.0509622","KEGGid":"0","HMDBID":"HMDB0127327","Lmid":"0","InchiKEY":"OWZLCLNOZFAINK-UHFFFAOYSA-N"},{"Metabolite":"4-[6,11-dihydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dioxatricyclo[7.3.1.0,]trideca-1(13),4,6,9,11-pentaen-3-ylidene]cyclohexa-2,5-dien-1-ylidene hydrogen sulfuric acidium","Retention time":"11.65235093","Mass":"525.048609","KEGGid":"0","HMDBID":"HMDB0134844","Lmid":"0","InchiKEY":"WBIJPXYAVWYNOX-UHFFFAOYSA-O"},{"Metabolite":"Diethyl tartrate","Retention time":"11.318443","Mass":"206.0790964","KEGGid":"0","HMDBID":"HMDB0033584","Lmid":"0","InchiKEY":"YSAVZVORKRDODB-UHFFFAOYSA-N"},{"Metabolite":"peroxysulfate","Retention time":"10.92325075","Mass":"113.9623236","KEGGid":"0","HMDBID":"0","Lmid":"0","InchiKEY":"FHHJDRFHHWUPDG-UHFFFAOYSA-M"},{"Metabolite":"Anisatin","Retention time":"6.351870134","Mass":"328.1159045","KEGGid":"C09294","HMDBID":"0","Lmid":"0","InchiKEY":"GEVWHIDSUOMVRI-QWNPAUMXSA-N"},{"Metabolite":"2-Decarboxyphyllocactin","Retention time":"10.99116837","Mass":"591.1459852","KEGGid":"0","HMDBID":"HMDB0036379","Lmid":"0","InchiKEY":"OEXQKBBFDKRFJS-UHFFFAOYSA-O"},{"Metabolite":"xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside","Retention time":"6.048281246","Mass":"356.1471019","KEGGid":"0","HMDBID":"HMDB0031695","Lmid":"0","InchiKEY":"HRYIDVZLDQBLFF-UHFFFAOYSA-N"},{"Metabolite":"Muricatenol","Retention time":"2.49359918","Mass":"608.5018586","KEGGid":"0","HMDBID":"HMDB0035900","Lmid":"0","InchiKEY":"KQTROLJZWNACJT-VKAVYKQESA-N"},{"Metabolite":"1-Oleylglycerol","Retention time":"2.730338409","Mass":"342.313327","KEGGid":"C13860","HMDBID":"0","Lmid":"LMGL01020031","InchiKEY":"NRWMBHYHFFGEEC-KTKRTIGZSA-N"},{"Metabolite":"2-oxopropane sulfonate","Retention time":"7.649820858","Mass":"137.9986278","KEGGid":"0","HMDBID":"0","Lmid":"0","InchiKEY":"ZYKVCFGIFGTEPR-UHFFFAOYSA-N"},{"Metabolite":"Glycerol tributanoate","Retention time":"2.938834083","Mass":"302.1733246","KEGGid":"C13870","HMDBID":"HMDB0031094","Lmid":"0","InchiKEY":"UYXTWWCETRIEDR-UHFFFAOYSA-N"},{"Metabolite":"2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,3-dihydroxy-2-pentyl-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid","Retention time":"3.45829169","Mass":"527.2303292","KEGGid":"0","HMDBID":"HMDB0126538","Lmid":"0","InchiKEY":"WBVDSOCRKVQQNZ-UHFFFAOYSA-N"},{"Metabolite":"Flucythrinate","Retention time":"7.255885824","Mass":"451.1591603","KEGGid":"C14524","HMDBID":"0","Lmid":"0","InchiKEY":"GBIHOLCMZGAKNG-UHFFFAOYSA-N"},{"Metabolite":"Dictyoquinazol C","Retention time":"3.263695857","Mass":"342.1214945","KEGGid":"0","HMDBID":"HMDB0040442","Lmid":"0","InchiKEY":"RFAIUXGESYTSKG-UHFFFAOYSA-N"},{"Metabolite":"methyl-5''-thioinosine","Retention 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time":"11.49973918","Mass":"496.049637","KEGGid":"0","HMDBID":"HMDB0037204","Lmid":"0","InchiKEY":"DRESSPOLWVWPPB-UHFFFAOYSA-N"},{"Metabolite":"Metazocine","Retention time":"5.747979101","Mass":"231.1623112","KEGGid":"C11789","HMDBID":"0","Lmid":"0","InchiKEY":"YGSVZRIZCHZUHB-COLVAYQJSA-N"},{"Metabolite":"a polyisoprenyl-major wall teichoic acid (B. subtilis 168)","Retention time":"11.60025243","Mass":"314.0880283","KEGGid":"0","HMDBID":"0","Lmid":"0","InchiKEY":"BOLRFGHAQSWKGO-QYNIQEEDSA-N"},{"Metabolite":"3,4,5-trihydroxy-6-(2-{5-hydroxy-8,8-dimethyl-2-oxo-2H,8H-pyrano[2,3-f]chromen-4-yl}phenoxy)oxane-2-carboxylic acid","Retention time":"11.0911909","Mass":"512.1318705","KEGGid":"0","HMDBID":"HMDB0126118","Lmid":"0","InchiKEY":"JSPDHWICGFJMSF-UHFFFAOYSA-N"},{"Metabolite":"Indoleacrylic acid","Retention time":"6.613179194","Mass":"187.063282","KEGGid":"0","HMDBID":"HMDB0000734_HMDB00734","Lmid":"0","InchiKEY":"SXOUIMVOMIGLHO-AATRIKPKSA-N"},{"Metabolite":"(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate","Retention time":"8.702889252","Mass":"432.1777695","KEGGid":"0","HMDBID":"HMDB0030503","Lmid":"0","InchiKEY":"PCHXAHPLKORHMW-UHFFFAOYSA-N"},{"Metabolite":"Gentisyl alcohol","Retention time":"10.23583815","Mass":"140.047304","KEGGid":"C10792","HMDBID":"0","Lmid":"0","InchiKEY":"PUZSUVGRVHEUQO-UHFFFAOYSA-N"},{"Metabolite":"Inositol cyclic phosphate","Retention time":"13.13083755","Mass":"242.0191767","KEGGid":"C04299","HMDBID":"HMDB0001125_HMDB01125","Lmid":"0","InchiKEY":"SXHMVNXROAUURW-FTYOSCRSSA-N"},{"Metabolite":"DG(11M3/9D3/0:0)","Retention time":"2.506410014","Mass":"658.4811161","KEGGid":"0","HMDBID":"HMDB0116393","Lmid":"0","InchiKEY":"QODUICAMTVEFAE-DHUJRADRSA-N"},{"Metabolite":"Tridecanoylglycine","Retention 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time":"9.920857027","Mass":"246.0504923","KEGGid":"C03274","HMDBID":"0","Lmid":"0","InchiKEY":"LLCSXHMJULHSJN-UHFFFAOYSA-N"},{"Metabolite":"Cyclic ADP-ribose","Retention time":"10.41072542","Mass":"541.0611518","KEGGid":"C13050","HMDBID":"0","Lmid":"0","InchiKEY":"BQOHYSXSASDCEA-KEOHHSTQSA-N"},{"Metabolite":"kifunensine","Retention time":"10.99562922","Mass":"232.0695928","KEGGid":"0","HMDBID":"0","Lmid":"0","InchiKEY":"OIURYJWYVIAOCW-RWOPYEJCSA-N"},{"Metabolite":"Iminodiacetic acid","Retention time":"11.55440347","Mass":"133.0375415","KEGGid":"C19911","HMDBID":"HMDB0011753_HMDB11753","Lmid":"0","InchiKEY":"NBZBKCUXIYYUSX-UHFFFAOYSA-N"},{"Metabolite":"Phenolsulfonphthalein","Retention time":"6.01792852","Mass":"354.0560648","KEGGid":"C12600","HMDBID":"0","Lmid":"0","InchiKEY":"BELBBZDIHDAJOR-UHFFFAOYSA-N"}]
}

}