{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002744","ANALYSIS_ID":"AN004450","VERSION":"1","CREATED_ON":"June 26, 2023, 11:04 am"},

"PROJECT":{"PROJECT_TITLE":"Biomolecular condensates create phospholipid-enriched microenvironments","PROJECT_TYPE":"Metabolomes of in vitro synthesized condensates","PROJECT_SUMMARY":"Proteins and RNA are able to phase separate from the aqueous cellular environment to form sub-cellular compartments called condensates. This process results in a protein-RNA mixture that is chemically distinct from the surrounding aqueous phase. Here we use mass spectrometry to characterize the metabolomes of condensates. To test this, we prepared mixtures of phase-separated proteins and cellular metabolites and identified metabolites enriched in the condensate phase. These proteins included SARS-CoV-2 nucleocapsid, as well as low complexity domains of MED1 and HNRNPA1.","INSTITUTE":"Cornell University","DEPARTMENT":"Department of Pharmacology","LABORATORY":"Dr. Samie Jaffrey","LAST_NAME":"Dumelie","FIRST_NAME":"Jason","ADDRESS":"1300 York Ave, LC-524, New York City, NY","EMAIL":"srj2003@med.cornell.edu","PHONE":"6466590174","FUNDING_SOURCE":"This work was supported by the National Institutes of Health grants R35NS111631 and R01CA186702 (S.R.J.); R01AR076029, R21ES032347 and R21NS118633 (Q.C.); and NIH P01 HD067244 and support from the Starr Cancer Consortium I13-0037 (S.S.G.).","PUBLICATIONS":"Under revision","CONTRIBUTORS":"Jason G. Dumelie, Qiuying Chen, Dawson Miller, Nabeel Attarwala, Steven S. Gross and Samie R. Jaffrey"},

"STUDY":{"STUDY_TITLE":"Biomolecular condensates create phospholipid-enriched microenvironments (Part 4)","STUDY_SUMMARY":"Proteins and RNA are able to phase separate from the aqueous cellular environment to form sub-cellular compartments called condensates. This process results in a protein-RNA mixture that is chemically distinct from the surrounding aqueous phase. Here we use mass spectrometry to characterize the metabolomes of condensates. To test this, we prepared mixtures of phase-separated proteins and cellular metabolites and identified metabolites enriched in the condensate phase. Here, we confirmed the presence of lipids in MED1 samples and condensates using reversed-phase LC-MS.","INSTITUTE":"Cornell University","LAST_NAME":"Dumelie","FIRST_NAME":"Jason","ADDRESS":"1300 York Ave, LC-524, New York City, NY","EMAIL":"srj2003@med.cornell.edu","PHONE":"6466590174"},

"SUBJECT":{"SUBJECT_TYPE":"Mammal","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"MED1 Aqueous Sample 4",
"Factors":{"fraction":"aqueous","Extraction from condensate":"No heat step"},
"Additional sample data":{"Protein":"MED1","RNA":"150 nM","timing of metabolite extract addition":"standard","RAW_FILE_NAME":"51_T_No650.mzdata.xml, p_51_T_No650.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"MED1 Aqueous Sample 5",
"Factors":{"fraction":"aqueous","Extraction from condensate":"No heat step"},
"Additional sample data":{"Protein":"MED1","RNA":"150 nM","timing of metabolite extract addition":"standard","RAW_FILE_NAME":"52_T.mzdata.xml, p_52_T.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"MED1 Aqueous Sample 6",
"Factors":{"fraction":"aqueous","Extraction from condensate":"No heat step"},
"Additional sample data":{"Protein":"MED1","RNA":"150 nM","timing of metabolite extract addition":"standard","RAW_FILE_NAME":"53_T.mzdata.xml, p_53_T.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"MED1 Aqueous Sample 7",
"Factors":{"fraction":"aqueous","Extraction from condensate":"standard"},
"Additional sample data":{"Protein":"MED1","RNA":"150 nM","timing of metabolite extract addition":"Metabolites added after 10 min incubation","RAW_FILE_NAME":"61_T.mzdata.xml, p_61_T.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"MED1 Aqueous Sample 8",
"Factors":{"fraction":"aqueous","Extraction from condensate":"standard"},
"Additional sample data":{"Protein":"MED1","RNA":"150 nM","timing of metabolite extract addition":"Metabolites added after 10 min incubation","RAW_FILE_NAME":"62_T.mzdata.xml, p_62_T.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"MED1 Aqueous Sample 9",
"Factors":{"fraction":"aqueous","Extraction from condensate":"standard"},
"Additional sample data":{"Protein":"MED1","RNA":"150 nM","timing of metabolite extract addition":"Metabolites added after 10 min incubation","RAW_FILE_NAME":"63_T.mzdata.xml, p_63_T.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"MED1 Condensate Sample 4",
"Factors":{"fraction":"condensate","Extraction from condensate":"No heat step"},
"Additional sample data":{"Protein":"MED1","RNA":"150 nM","timing of metabolite extract addition":"standard","RAW_FILE_NAME":"51_B_No650.mzdata.xml, p_51_B_No650.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"MED1 Condensate Sample 5",
"Factors":{"fraction":"condensate","Extraction from condensate":"No heat step"},
"Additional sample data":{"Protein":"MED1","RNA":"150 nM","timing of metabolite extract addition":"standard","RAW_FILE_NAME":"52_B.mzdata.xml, p_52_B.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"MED1 Condensate Sample 6",
"Factors":{"fraction":"condensate","Extraction from condensate":"No heat step"},
"Additional sample data":{"Protein":"MED1","RNA":"150 nM","timing of metabolite extract addition":"standard","RAW_FILE_NAME":"53_B.mzdata.xml, p_53_B.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"MED1 Condensate Sample 7",
"Factors":{"fraction":"condensate","Extraction from condensate":"standard"},
"Additional sample data":{"Protein":"MED1","RNA":"150 nM","timing of metabolite extract addition":"Metabolites added after 10 min incubation","RAW_FILE_NAME":"61_B.mzdata.xml, p_61_B.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"MED1 Condensate Sample 8",
"Factors":{"fraction":"condensate","Extraction from condensate":"standard"},
"Additional sample data":{"Protein":"MED1","RNA":"150 nM","timing of metabolite extract addition":"Metabolites added after 10 min incubation","RAW_FILE_NAME":"62_B.mzdata.xml, p_62_B.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"MED1 Condensate Sample 9",
"Factors":{"fraction":"condensate","Extraction from condensate":"standard"},
"Additional sample data":{"Protein":"MED1","RNA":"150 nM","timing of metabolite extract addition":"Metabolites added after 10 min incubation","RAW_FILE_NAME":"63_B.mzdata.xml, p_63_B.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"MED1 Input Sample 4",
"Factors":{"fraction":"input","Extraction from condensate":"No heat step"},
"Additional sample data":{"Protein":"MED1","RNA":"150 nM","timing of metabolite extract addition":"standard","RAW_FILE_NAME":"51_I_No650.mzdata.xml, p_51_I_No650.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"MED1 Input Sample 5",
"Factors":{"fraction":"input","Extraction from condensate":"No heat step"},
"Additional sample data":{"Protein":"MED1","RNA":"150 nM","timing of metabolite extract addition":"standard","RAW_FILE_NAME":"52_I.mzdata.xml, p_52_I.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"MED1 Input Sample 6",
"Factors":{"fraction":"input","Extraction from condensate":"No heat step"},
"Additional sample data":{"Protein":"MED1","RNA":"150 nM","timing of metabolite extract addition":"standard","RAW_FILE_NAME":"53_I.mzdata.xml, p_53_I.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"MED1 Input Sample 7",
"Factors":{"fraction":"input","Extraction from condensate":"standard"},
"Additional sample data":{"Protein":"MED1","RNA":"150 nM","timing of metabolite extract addition":"Metabolites added after 10 min incubation","RAW_FILE_NAME":"61_I.mzdata.xml, p_61_I.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"MED1 Input Sample 8",
"Factors":{"fraction":"input","Extraction from condensate":"standard"},
"Additional sample data":{"Protein":"MED1","RNA":"150 nM","timing of metabolite extract addition":"Metabolites added after 10 min incubation","RAW_FILE_NAME":"62_I.mzdata.xml, p_62_I.mzdata.xml"}
},
{
"Subject ID":"-",
"Sample ID":"MED1 Input Sample 9",
"Factors":{"fraction":"input","Extraction from condensate":"standard"},
"Additional sample data":{"Protein":"MED1","RNA":"150 nM","timing of metabolite extract addition":"Metabolites added after 10 min incubation","RAW_FILE_NAME":"63_I.mzdata.xml, p_63_I.mzdata.xml"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Mouse metabolites were collected from the liver of female mice using methanol extraction. After euthanizing a mouse, the liver was immediately frozen in liquid nitrogen. We then used cold 80% methanol to extract metabolites. First, 1 ml of 80% methanol was added to the liver and incubated for 10 min at -20oC. Glass beads were added to the liver and then the liver was lysed by bead-beating for 45 s using a Tissuelyser cell disrupter (Qiagen). The lysate was incubated for 10 min at -20oC and centrifuged (13200 rpm, 5 min) to separate metabolites from macromolecules. The supernatant was collected and 200 µl of 80% methanol was added to the pellet. The incubation, shaking and centrifugation steps were repeated twice to extract more metabolites from the pellet. The three supernatants were combined and centrifuged (14000 rpm, 10 min) to separate any remaining macromolecules from the metabolites. The combined supernatants were dried using a SpeedVac Concentrator (Savant, SPD131DDA) at 25oC and the dried metabolite samples were stored at -80oC. The amount of protein in the pellet was measured using the Quick Start Bradford assay to calculate the metabolites’ protein equivalent mass. Mouse metabolites were initially re-suspended in condensate buffer (50 mM NH4HCO3 pH 7.5, 50 mM NaCl, 1 mM DTT) to a protein equivalent concentration of 938 g/l. The chosen final concentration of metabolites is slightly lower than the 200-300 g/l protein concentration observed in cells. Metabolites that were not fully soluble in condensate buffer were removed by centrifugation (2x5 min, 16,000 g each), in which only the supernatant was retained. Purified mCherry tagged MED1 low-complexity domain (37.5 μM) was centrifuged (1 min, 1,000 g) to disrupt any existing condensates and to remove any precipitated proteins. The MED1 (final concentration, 30 μM) was then combined with metabolites (final concentration, 150 g/l protein equivalent) and then phage lambda RNA (final concentration, 0.15 μM) in a total volume of 300 µl. An input sample (10 µl) was saved and then the sample was allowed to incubate for 10 min at 25oC. Condensates were then separated from the aqueous environment by centrifugation (10 min, 12,500 g, 25oC). The aqueous phase was removed from the condensate phase and then equal volumes (usually ~ 2 µl) of the aqueous fraction, condensate fraction and input sample were processed for metabolomics using identical approaches as described below. First the samples were diluted in ammonium bicarbonate buffer (50 mM NH4HCO3 pH 7.5) and briefly heated (2 min, 65oC) to disrupt condensates before being added immediately to 4x volume of ice-cold 100% methanol to precipitate protein and RNA. This heating step was excluded for some samples where noted. Protein and RNA were separated from metabolites by vortexing the samples (2 min), followed by incubation at -25oC (10 min) and then centrifugation (5 min, 13,000 rpm). The supernatant was saved and the process was repeated on the pellet two more times after adding 200 µl of 80% methanol each time to the pellet. The three supernatants were combined and centrifuged (10 min, 14000 rpm) to remove any additional macromolecules. The final supernatant was collected and dried using a SpeedVac Concentrator run at 25oC. Notably, in a subset of experiments, metabolites were added to MED1 condensates after the 10 min incubation rather than prior to the incubation.","SAMPLE_TYPE":"Liver","COLLECTION_METHOD":"80% methanol","STORAGE_CONDITIONS":"-80℃"},

"TREATMENT":{"TREATMENT_SUMMARY":"Mouse liver metabolites were combined with the condensate-forming low-complexity domain of MED1. Condensates were stimulated with 150 nM RNA and then incubated for 10 min. In a subset of samples, RNA addition occurred 10 min before metabolite addition. Next, condensates were centrifuged to the bottom of a 600 ul tube. Equal fractions from the input sample, aqueous phase and condensate phases were collected separately. Metabolites were extracted from each fraction using 80% methanol in steps that involved disrupting condensates with heat. In a subset of samples, this heat step was omitted."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Dried-down extracts were reconstituted in 150 µl 70% acetonitrile, at a relative protein concentration of ~ 2 µg/µl. These were stored at -20C until used. In these LC-MS experiments, 4 µl of reconstituted extract was injected for LC/MS-based targeted metabolite profiling for each sample.","PROCESSING_STORAGE_CONDITIONS":"Described in summary","EXTRACT_STORAGE":"-20℃"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"This reversed phase platform was adapted with minor modifications from a previously reported Agilent application note (A Comprehensive, Curated, High-Throughput Method for the Detailed Analysis of the Plasma Lipidome, https://www.agilent.com/cs/library/applications/an-plasma-lipidomics-6495-lc-ms-ms-5994-3747en-agilent.pdf) and showed similar lipid retention times for fatty acids and other lipids, as reported. This platform was comprised of an Agilent Model 1290 Infinity II liquid chromatography system coupled to an Agilent 6550 iFunnel time-of-flight MS analyzer. An Agilent ZORBAX Eclipse Plus C18, 100 × 2.1 mm, 1.8 μm reversed phase column was used for the separation. Mobile phases consisted of (A) 10 mM ammonium formate with 5 μM Agilent deactivator additive in 5:3:2 water:acetonitrile:2-propanol and (B) 10 mM ammonium formate in 1:9:90 water:acetonitrile:2-propanol. Column temperature was set at 55°C and autosampler temperature was at 20°C. The flow rate was 0.4 mL/min. The following gradient was applied: 0 min, 15% B; 0-2.5 min, to 50% B; 2.5-2.6 min, to 57%, 2.6-9 min, to 70% B; 9-9.1 min, to 93% B; 9.1-11.1 min, to 96%; 11.1- 15min, 100% B; 15-20 min, 15% B.","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Agilent 1290 Infinity II","COLUMN_NAME":"Agilent Zorbax Eclipse Plus C18 (100 x 2.1mm, 1.8 um)","SOLVENT_A":"50% water/30% acetonitrile/20% isopropanol;10 mM ammonium formate with 5 µM Agilent deactivator additive","SOLVENT_B":"1% water/9% acetonitrile/90% isopropanol;10 mM ammonium formate","FLOW_GRADIENT":"0 min, 15% B; 0-2.5 min, to 50% B; 2.5-2.6 min, to 57%, 2.6-9 min, to 70% B; 9-9.1 min, to 93% B; 9.1-11.1 min, to 96%; 11.1- 15min, 100% B; 15-20 min, 15% B.","FLOW_RATE":"0.4 mL/min","COLUMN_TEMPERATURE":"55"},

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

"MS":{"INSTRUMENT_NAME":"Agilent 6550 QTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"Other","ION_MODE":"NEGATIVE","MS_COMMENTS":"Raw data were analyzed using Mass Hunter Qualitative analysis (10.0), MassHunter Profinder 8.0 and MassProfiler Professional (MPP) 15.1 software (Agilent technologies). Lipid identification was confirmed in the original samples by comparison with the retention times and masses in a lipidomics PCDL of 665 metabolites developed as recommended by the manufacturer (Agilent)."},

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

"Data":[{"Metabolite":"2-Aminoisobutyric Acid","MED1 Condensate Sample 4":"11473.3134765625","MED1 Condensate Sample 5":"11722.978515625","MED1 Condensate Sample 6":"12314.4375","MED1 Input Sample 4":"11371.654296875","MED1 Input Sample 5":"11027.3310546875","MED1 Input Sample 6":"12138.779296875","MED1 Aqueous Sample 4":"11989.19921875","MED1 Aqueous Sample 5":"10931.0244140625","MED1 Aqueous Sample 6":"11550.4697265625","MED1 Condensate Sample 7":"12207.0078125","MED1 Condensate Sample 8":"13657.9638671875","MED1 Condensate Sample 9":"9374.18359375","MED1 Input Sample 7":"11461.5966796875","MED1 Input Sample 8":"11340.6083984375","MED1 Input Sample 9":"14492.455078125","MED1 Aqueous Sample 7":"13437.7900390625","MED1 Aqueous Sample 8":"12804.4404296875","MED1 Aqueous Sample 9":"13186.6455078125"},{"Metabolite":"2-Hydroxybutyric Acid","MED1 Condensate Sample 4":"189708.109375","MED1 Condensate Sample 5":"168164.78125","MED1 Condensate Sample 6":"142062.3125","MED1 Input Sample 4":"214193.734375","MED1 Input Sample 5":"234293.921875","MED1 Input Sample 6":"219740","MED1 Aqueous Sample 4":"184365.296875","MED1 Aqueous Sample 5":"228913.640625","MED1 Aqueous Sample 6":"196605.238037109","MED1 Condensate Sample 7":"170753.963378906","MED1 Condensate Sample 8":"141039.484375","MED1 Condensate Sample 9":"245825.078125","MED1 Input Sample 7":"212130.0625","MED1 Input Sample 8":"226305.734375","MED1 Input Sample 9":"239850.84375","MED1 Aqueous Sample 7":"223586.155212402","MED1 Aqueous Sample 8":"203564.359375","MED1 Aqueous Sample 9":"200681.734375"},{"Metabolite":"3-Hydroxybutanoic Acid","MED1 Condensate Sample 4":"73513.1948242188","MED1 Condensate Sample 5":"62156.84375","MED1 Condensate Sample 6":"57571.7421875","MED1 Input Sample 4":"76020.3359375","MED1 Input Sample 5":"76300.2175292969","MED1 Input Sample 6":"83372.5078125","MED1 Aqueous Sample 4":"66185.0102539063","MED1 Aqueous Sample 5":"74350.16015625","MED1 Aqueous Sample 6":"78991.5554199219","MED1 Condensate Sample 7":"70133.3203125","MED1 Condensate Sample 8":"53810.78515625","MED1 Condensate Sample 9":"91688.109375","MED1 Input Sample 7":"77490.7954101563","MED1 Input Sample 8":"77715.4245605469","MED1 Input Sample 9":"88264.546875","MED1 Aqueous Sample 7":"75099.4069824219","MED1 Aqueous Sample 8":"83599.9428710938","MED1 Aqueous Sample 9":"72796.0388183594"},{"Metabolite":"3-Hydroxymethylglutaric Acid","MED1 Condensate Sample 4":"36896.17578125","MED1 Condensate Sample 5":"28677.841796875","MED1 Condensate Sample 6":"21537.380859375","MED1 Input Sample 4":"30069.904296875","MED1 Input Sample 5":"35088.9296875","MED1 Input Sample 6":"37209.4375","MED1 Aqueous Sample 4":"34705.30078125","MED1 Aqueous Sample 5":"42326.20703125","MED1 Aqueous Sample 6":"36248.75","MED1 Condensate Sample 7":"26482.75","MED1 Condensate Sample 8":"20826.63671875","MED1 Condensate Sample 9":"39363.25","MED1 Input Sample 7":"35538.9296875","MED1 Input Sample 8":"46929.27734375","MED1 Input Sample 9":"36751.91015625","MED1 Aqueous Sample 7":"31455.603515625","MED1 Aqueous Sample 8":"33338.734375","MED1 Aqueous Sample 9":"38164.2734375"},{"Metabolite":"Glycerophosphoinositol","MED1 Condensate Sample 4":"16080.5595703125","MED1 Condensate Sample 5":"14350.81640625","MED1 Condensate Sample 6":"13062.2412109375","MED1 Input Sample 4":"18120.380859375","MED1 Input Sample 5":"19277.1484375","MED1 Input Sample 6":"23875.322265625","MED1 Aqueous Sample 4":"16136.5517578125","MED1 Aqueous Sample 5":"18230.275390625","MED1 Aqueous Sample 6":"20449.177734375","MED1 Condensate Sample 7":"13542.8671875","MED1 Condensate Sample 8":"13098.857421875","MED1 Condensate Sample 9":"23699.314453125","MED1 Input Sample 7":"17129.095703125","MED1 Input Sample 8":"18617.619140625","MED1 Input Sample 9":"21154.71484375","MED1 Aqueous Sample 7":"17507.337890625","MED1 Aqueous Sample 8":"20005.830078125","MED1 Aqueous Sample 9":"19841.830078125"},{"Metabolite":"4-Pyridoxic Acid","MED1 Condensate Sample 4":"7732.4267578125","MED1 Condensate Sample 5":"7057.41796875","MED1 Condensate Sample 6":"5203.0302734375","MED1 Input Sample 4":"9573.3408203125","MED1 Input Sample 5":"11239.9755859375","MED1 Input Sample 6":"12294.685546875","MED1 Aqueous Sample 4":"8625.66796875","MED1 Aqueous Sample 5":"13790.658203125","MED1 Aqueous Sample 6":"12060.8857421875","MED1 Condensate Sample 7":"8021.029296875","MED1 Condensate Sample 8":"9023.3662109375","MED1 Condensate Sample 9":"12085.9189453125","MED1 Input Sample 7":"10285.9873046875","MED1 Input Sample 8":"12730.7939453125","MED1 Input Sample 9":"10777.0576171875","MED1 Aqueous Sample 7":"12105.767578125","MED1 Aqueous Sample 8":"18442.87890625","MED1 Aqueous Sample 9":"7886.408203125"},{"Metabolite":"5-Oxoproline","MED1 Condensate Sample 4":"20796.046875","MED1 Condensate Sample 5":"9478.001953125","MED1 Condensate Sample 6":"12437.33203125","MED1 Input Sample 4":"10610.8701171875","MED1 Input Sample 5":"13733.818359375","MED1 Input Sample 6":"12011.625","MED1 Aqueous Sample 4":"10850.6044921875","MED1 Aqueous Sample 5":"12725.490234375","MED1 Aqueous Sample 6":"12166.529296875","MED1 Condensate Sample 7":"11572.2568359375","MED1 Condensate Sample 8":"31093.404296875","MED1 Condensate Sample 9":"14472.685546875","MED1 Input Sample 7":"12613.94921875","MED1 Input Sample 8":"19758.142578125","MED1 Input Sample 9":"16707.15234375","MED1 Aqueous Sample 7":"24450.4375","MED1 Aqueous Sample 8":"15916.3837890625","MED1 Aqueous Sample 9":"17076.255859375"},{"Metabolite":"Acetoacetic Acid","MED1 Condensate Sample 4":"17251.107421875","MED1 Condensate Sample 5":"13142.0830078125","MED1 Condensate Sample 6":"11182.3515625","MED1 Input Sample 4":"15814.029296875","MED1 Input Sample 5":"13526.0263671875","MED1 Input Sample 6":"17525.888671875","MED1 Aqueous Sample 4":"12619.923828125","MED1 Aqueous Sample 5":"14223.6943359375","MED1 Aqueous Sample 6":"14309.1362304688","MED1 Condensate Sample 7":"18755.0040283203","MED1 Condensate Sample 8":"16444.916015625","MED1 Condensate Sample 9":"20177.103515625","MED1 Input Sample 7":"18915.65625","MED1 Input Sample 8":"16488.134765625","MED1 Input Sample 9":"16419.20703125","MED1 Aqueous Sample 7":"16932.9375","MED1 Aqueous Sample 8":"18694.03125","MED1 Aqueous Sample 9":"14600.68359375"},{"Metabolite":"Adenine","MED1 Condensate Sample 4":"7754.099609375","MED1 Condensate Sample 5":"4485.0283203125","MED1 Condensate Sample 6":"4665.2578125","MED1 Input Sample 4":"3391.20629882813","MED1 Input Sample 5":"2613.5654296875","MED1 Input Sample 6":"5557.9599609375","MED1 Aqueous Sample 4":"5689.31298828125","MED1 Aqueous Sample 5":"4620.5283203125","MED1 Aqueous Sample 6":"7043.1796875","MED1 Condensate Sample 7":"7119.27978515625","MED1 Condensate Sample 8":"7772.02490234375","MED1 Condensate Sample 9":"13612.271484375","MED1 Input Sample 7":"4540.9248046875","MED1 Input Sample 8":"4114.03466796875","MED1 Input Sample 9":"4562.64013671875","MED1 Aqueous Sample 7":"5495.5205078125","MED1 Aqueous Sample 8":"6315.72314453125","MED1 Aqueous Sample 9":"6183.4443359375"},{"Metabolite":"ADP-Ribose","MED1 Condensate Sample 4":"162340.484375","MED1 Condensate Sample 5":"116647.1171875","MED1 Condensate Sample 6":"127141.8125","MED1 Input Sample 4":"266124.15625","MED1 Input Sample 5":"305939.9375","MED1 Input Sample 6":"302714.747070313","MED1 Aqueous Sample 4":"264510.96875","MED1 Aqueous Sample 5":"282644.84375","MED1 Aqueous Sample 6":"310210.1875","MED1 Condensate Sample 7":"136916.8125","MED1 Condensate Sample 8":"117278.015625","MED1 Condensate Sample 9":"187817.557617188","MED1 Input Sample 7":"261096.355957031","MED1 Input Sample 8":"344567.75","MED1 Input Sample 9":"296587.350585938","MED1 Aqueous Sample 7":"316343.01953125","MED1 Aqueous Sample 8":"317506.65625","MED1 Aqueous Sample 9":"295833.65625"},{"Metabolite":"Alanine","MED1 Condensate Sample 4":"404128.3125","MED1 Condensate Sample 5":"333366.75","MED1 Condensate Sample 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Acid","Formula":"C6H10O5","Measured mass (mean of reversed-phase experiment set 1)":"162.0533","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"3.09","Retention time (mean of reversed-phase experiment set 1)":"0.6","Pubchem ID":"10329583","InChiKeys":"IEPDKRIDROAXQP-UHFFFAOYSA-N"},{"Metabolite":"Glycerophosphoinositol","Formula":"C9H19O11P","Measured mass (mean of reversed-phase experiment set 1)":"334.0658","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.1","Retention time (mean of reversed-phase experiment set 1)":"0.92","Pubchem ID":"","InChiKeys":""},{"Metabolite":"4-Pyridoxic Acid","Formula":"C8H9NO4","Measured mass (mean of reversed-phase experiment set 1)":"183.0525","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"3.82","Retention time (mean of reversed-phase experiment set 1)":"0.61","Pubchem ID":"6723","InChiKeys":"HXACOUQIXZGNBF-UHFFFAOYSA-N"},{"Metabolite":"5-Oxoproline","Formula":"C5H7NO3","Measured mass (mean of reversed-phase experiment set 1)":"129.0431","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"3.87","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"","InChiKeys":""},{"Metabolite":"Acetoacetic Acid","Formula":"C4H6O3","Measured mass (mean of reversed-phase experiment set 1)":"102.032","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.94","Retention time (mean of reversed-phase experiment set 1)":"0.61","Pubchem ID":"6971017","InChiKeys":"WDJHALXBUFZDSR-UHFFFAOYSA-M"},{"Metabolite":"Adenine","Formula":"C5H5N5","Measured mass (mean of reversed-phase experiment set 1)":"135.0549","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.96","Retention time (mean of reversed-phase experiment set 1)":"0.61","Pubchem ID":"190","InChiKeys":"GFFGJBXGBJISGV-UHFFFAOYSA-N"},{"Metabolite":"ADP-Ribose","Formula":"C15H23N5O14P2","Measured mass (mean of reversed-phase experiment set 1)":"559.0714","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.54","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"","InChiKeys":""},{"Metabolite":"Alanine","Formula":"C3H7NO2","Measured mass (mean of reversed-phase experiment set 1)":"89.0478","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.12","Retention time (mean of reversed-phase experiment set 1)":"0.6","Pubchem ID":"5950","InChiKeys":"QNAYBMKLOCPYGJ-REOHCLBHSA-N"},{"Metabolite":"AMP","Formula":"C10H14N5O7P","Measured mass (mean of reversed-phase experiment set 1)":"347.0632","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.29","Retention time (mean of reversed-phase experiment set 1)":"0.58","Pubchem ID":"6083","InChiKeys":"UDMBCSSLTHHNCD-KQYNXXCUSA-N"},{"Metabolite":"FA 20:0","Formula":"C20H40O2","Measured mass (mean of reversed-phase experiment set 1)":"312.3024","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.28","Retention time (mean of reversed-phase experiment set 1)":"5.48","Pubchem ID":"","InChiKeys":""},{"Metabolite":"FA 20:4","Formula":"C20H32O2","Measured mass (mean of reversed-phase experiment set 1)":"304.24","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.66","Retention time (mean of reversed-phase experiment set 1)":"3.8","Pubchem ID":"","InChiKeys":""},{"Metabolite":"Ascorbic Acid","Formula":"C6H8O6","Measured mass (mean of reversed-phase experiment set 1)":"176.032","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.57","Retention time (mean of reversed-phase experiment set 1)":"0.82","Pubchem ID":"54670067","InChiKeys":"CIWBSHSKHKDKBQ-JLAZNSOCSA-N"},{"Metabolite":"FA 22:0","Formula":"C22H44O2","Measured mass (mean of reversed-phase experiment set 1)":"340.3333","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.35","Retention time (mean of reversed-phase experiment set 1)":"6.36","Pubchem ID":"","InChiKeys":""},{"Metabolite":"Cholesterol Sulfate","Formula":"C27H46O4S","Measured mass (mean of reversed-phase experiment set 1)":"466.3117","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0","Retention time (mean of reversed-phase experiment set 1)":"4.01","Pubchem ID":"65076","InChiKeys":"BHYOQNUELFTYRT-DPAQBDIFSA-N"},{"Metabolite":"ST 21:3;O5","Formula":"C21H30O5","Measured mass (mean of reversed-phase experiment set 1)":"362.2089","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.1","Retention time (mean of reversed-phase experiment set 1)":"1.05","Pubchem ID":"","InChiKeys":""},{"Metabolite":"ST 21:4;O5","Formula":"C21H28O5","Measured mass (mean of reversed-phase experiment set 1)":"360.1944","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.94","Retention time (mean of reversed-phase experiment set 1)":"1.15","Pubchem ID":"","InChiKeys":""},{"Metabolite":"Cytidine","Formula":"C9H13N3O5","Measured mass (mean of reversed-phase experiment set 1)":"243.0866","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"4.53","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"6175","InChiKeys":"UHDGCWIWMRVCDJ-XVFCMESISA-N"},{"Metabolite":"FA 22:5","Formula":"C22H34O2","Measured mass (mean of reversed-phase experiment set 1)":"330.2554","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.51","Retention time (mean of reversed-phase experiment set 1)":"3.94","Pubchem ID":"","InChiKeys":""},{"Metabolite":"Erythrose","Formula":"C4H8O4","Measured mass (mean of reversed-phase experiment set 1)":"120.043","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"5.83","Retention time (mean of reversed-phase experiment set 1)":"0.6","Pubchem ID":"94176","InChiKeys":"YTBSYETUWUMLBZ-IUYQGCFVSA-N"},{"Metabolite":"Fructose 6-Phosphate","Formula":"C6H13O9P","Measured mass (mean of reversed-phase experiment set 1)":"260.0302","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.92","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"69507","InChiKeys":"GSXOAOHZAIYLCY-HSUXUTPPSA-N"},{"Metabolite":"Glucose","Formula":"C6H12O6","Measured mass (mean of reversed-phase experiment set 1)":"180.064","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"3.33","Retention time (mean of reversed-phase experiment set 1)":"0.6","Pubchem ID":"5793","InChiKeys":"WQZGKKKJIJFFOK-GASJEMHNSA-N"},{"Metabolite":"Glucose 6-Phosphate","Formula":"C6H13O9P","Measured mass (mean of reversed-phase experiment set 1)":"260.0302","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.92","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"5958","InChiKeys":"NBSCHQHZLSJFNQ-GASJEMHNSA-N"},{"Metabolite":"Glutamic Acid","Formula":"C5H9NO4","Measured mass (mean of reversed-phase experiment set 1)":"147.0535","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.04","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"33032","InChiKeys":"WHUUTDBJXJRKMK-VKHMYHEASA-N"},{"Metabolite":"Glutamine","Formula":"C5H10N2O3","Measured mass (mean of reversed-phase experiment set 1)":"146.0695","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.74","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"5961","InChiKeys":"ZDXPYRJPNDTMRX-VKHMYHEASA-N"},{"Metabolite":"Glutathione","Formula":"C10H17N3O6S","Measured mass (mean of reversed-phase experiment set 1)":"307.0838","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"","InChiKeys":""},{"Metabolite":"GSSG","Formula":"C20H32N6O12S2","Measured mass (mean of reversed-phase experiment set 1)":"612.1517","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.49","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"11215652","InChiKeys":"YPZRWBKMTBYPTK-BJDJZHNGSA-N"},{"Metabolite":"FA 21:0","Formula":"C21H42O2","Measured mass (mean of reversed-phase experiment set 1)":"326.318","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.53","Retention time (mean of reversed-phase experiment set 1)":"5.83","Pubchem ID":"","InChiKeys":""},{"Metabolite":"Hypoxanthine","Formula":"C5H4N4O","Measured mass (mean of reversed-phase experiment set 1)":"136.0375","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"7.35","Retention time (mean of reversed-phase experiment set 1)":"0.92","Pubchem ID":"790","InChiKeys":"FDGQSTZJBFJUBT-UHFFFAOYSA-N"},{"Metabolite":"Inosine","Formula":"C10H12N4O5","Measured mass (mean of reversed-phase experiment set 1)":"268.0813","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.87","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"6021","InChiKeys":"UGQMRVRMYYASKQ-KQYNXXCUSA-N"},{"Metabolite":"Isoleucine","Formula":"C6H13NO2","Measured mass (mean of reversed-phase experiment set 1)":"131.0951","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"3.81","Retention time (mean of reversed-phase experiment set 1)":"0.6","Pubchem ID":"791","InChiKeys":"AGPKZVBTJJNPAG-UHFFFAOYSA-N"},{"Metabolite":"Lactic Acid","Formula":"C3H6O3","Measured mass (mean of reversed-phase experiment set 1)":"90.0321","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"4.44","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"612","InChiKeys":"JVTAAEKCZFNVCJ-UHFFFAOYSA-N"},{"Metabolite":"Lactose","Formula":"C12H22O11","Measured mass (mean of reversed-phase experiment set 1)":"342.1161","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.29","Retention time (mean of reversed-phase experiment set 1)":"0.61","Pubchem ID":"294","InChiKeys":"GUBGYTABKSRVRQ-UHFFFAOYSA-N"},{"Metabolite":"FA 24:0","Formula":"C24H48O2","Measured mass (mean of reversed-phase experiment set 1)":"368.3649","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.36","Retention time (mean of reversed-phase experiment set 1)":"7.23","Pubchem ID":"","InChiKeys":""},{"Metabolite":"FA 18:2","Formula":"C18H32O2","Measured mass (mean of reversed-phase experiment set 1)":"280.2396","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.14","Retention time (mean of reversed-phase experiment set 1)":"3.87","Pubchem ID":"","InChiKeys":""},{"Metabolite":"LPE 16:0","Formula":"C21H44NO7P","Measured mass (mean of reversed-phase experiment set 1)":"453.2869","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"3.09","Retention time (mean of reversed-phase experiment set 1)":"2.96","Pubchem ID":"","InChiKeys":""},{"Metabolite":"LPE 16:1","Formula":"C21H42NO7P","Measured mass (mean of reversed-phase experiment set 1)":"451.271","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.44","Retention time (mean of reversed-phase experiment set 1)":"2.46","Pubchem ID":"","InChiKeys":""},{"Metabolite":"LPE 18:0","Formula":"C23H48NO7P","Measured mass (mean of reversed-phase experiment set 1)":"481.3162","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.25","Retention time (mean of reversed-phase experiment set 1)":"2.89","Pubchem ID":"","InChiKeys":""},{"Metabolite":"LPE 18:1","Formula":"C23H46NO7P","Measured mass (mean of reversed-phase experiment set 1)":"479.301","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.42","Retention time (mean of reversed-phase experiment set 1)":"2.38","Pubchem ID":"","InChiKeys":""},{"Metabolite":"LPE 18:2","Formula":"C23H44NO7P","Measured mass (mean of reversed-phase experiment set 1)":"477.2854","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.21","Retention time (mean of reversed-phase experiment set 1)":"2.64","Pubchem ID":"","InChiKeys":""},{"Metabolite":"LPE 20:3","Formula":"C25H46NO7P","Measured mass (mean of reversed-phase experiment set 1)":"503.3003","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.79","Retention time (mean of reversed-phase experiment set 1)":"2.89","Pubchem ID":"","InChiKeys":""},{"Metabolite":"Lysine","Formula":"C6H14N2O2","Measured mass (mean of reversed-phase experiment set 1)":"146.1054","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.68","Retention time (mean of reversed-phase experiment set 1)":"0.61","Pubchem ID":"5962","InChiKeys":"KDXKERNSBIXSRK-YFKPBYRVSA-N"},{"Metabolite":"Malic Acid","Formula":"C4H6O5","Measured mass (mean of reversed-phase experiment set 1)":"134.0213","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.49","Retention time (mean of reversed-phase experiment set 1)":"0.86","Pubchem ID":"525","InChiKeys":"BJEPYKJPYRNKOW-UHFFFAOYSA-N"},{"Metabolite":"Myo-Inositol","Formula":"C6H12O6","Measured mass (mean of reversed-phase experiment set 1)":"180.064","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"3.33","Retention time (mean of reversed-phase experiment set 1)":"0.6","Pubchem ID":"892","InChiKeys":"CDAISMWEOUEBRE-UHFFFAOYSA-N"},{"Metabolite":"FA 14:0","Formula":"C14H28O2","Measured mass (mean of reversed-phase experiment set 1)":"228.2088","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.44","Retention time (mean of reversed-phase experiment set 1)":"3.49","Pubchem ID":"","InChiKeys":""},{"Metabolite":"Acetylglutamic Acid","Formula":"C7H11NO5","Measured mass (mean of reversed-phase experiment set 1)":"189.0638","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.53","Retention time (mean of reversed-phase experiment set 1)":"0.87","Pubchem ID":"","InChiKeys":""},{"Metabolite":"NADH","Formula":"C21H29N7O14P2","Measured mass (mean of reversed-phase experiment set 1)":"665.1241","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.05","Retention time (mean of reversed-phase experiment set 1)":"0.6","Pubchem ID":"21604869","InChiKeys":"BOPGDPNILDQYTO-NNYOXOHSSA-L"},{"Metabolite":"FA 19:0","Formula":"C19H38O2","Measured mass (mean of reversed-phase experiment set 1)":"298.2863","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"3.02","Retention time (mean of reversed-phase experiment set 1)":"4.98","Pubchem ID":"","InChiKeys":""},{"Metabolite":"O-Phosphoethanolamine","Formula":"C2H8NO4P","Measured mass (mean of reversed-phase experiment set 1)":"141.0185","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"4.25","Retention time (mean of reversed-phase experiment set 1)":"0.66","Pubchem ID":"","InChiKeys":""},{"Metabolite":"FA 18:1","Formula":"C18H34O2","Measured mass (mean of reversed-phase experiment set 1)":"282.2557","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.71","Retention time (mean of reversed-phase experiment set 1)":"4.29","Pubchem ID":"","InChiKeys":""},{"Metabolite":"Ophthalmic Acid","Formula":"C11H19N3O6","Measured mass (mean of reversed-phase experiment set 1)":"289.1271","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.04","Retention time (mean of reversed-phase experiment set 1)":"0.6","Pubchem ID":"7018721","InChiKeys":"JCMUOFQHZLPHQP-BQBZGAKWSA-N"},{"Metabolite":"Ornithine","Formula":"C5H12N2O2","Measured mass (mean of reversed-phase experiment set 1)":"132.0899","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0","Retention time (mean of reversed-phase experiment set 1)":"0.72","Pubchem ID":"6262","InChiKeys":"AHLPHDHHMVZTML-BYPYZUCNSA-N"},{"Metabolite":"Oxoglutaric Acid","Formula":"C5H6O5","Measured mass (mean of reversed-phase experiment set 1)":"146.0217","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.37","Retention time (mean of reversed-phase experiment set 1)":"0.82","Pubchem ID":"51","InChiKeys":"KPGXRSRHYNQIFN-UHFFFAOYSA-N"},{"Metabolite":"FA 16:0","Formula":"C16H32O2","Measured mass (mean of reversed-phase experiment set 1)":"256.2405","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.17","Retention time (mean of reversed-phase experiment set 1)":"4.16","Pubchem ID":"","InChiKeys":""},{"Metabolite":"FA 16:1","Formula":"C16H30O2","Measured mass (mean of reversed-phase experiment set 1)":"254.2238","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"3.15","Retention time (mean of reversed-phase experiment set 1)":"3.72","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 32:0","Formula":"C37H74NO8P","Measured mass (mean of reversed-phase experiment set 1)":"691.5143","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.3","Retention time (mean of reversed-phase experiment set 1)":"7.17","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 32:1","Formula":"C37H72NO8P","Measured mass (mean of reversed-phase experiment set 1)":"689.4993","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.44","Retention time (mean of reversed-phase experiment set 1)":"6.47","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 32:2","Formula":"C37H70NO8P","Measured mass (mean of reversed-phase experiment set 1)":"687.4835","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.58","Retention time (mean of reversed-phase experiment set 1)":"5.84","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 33:1","Formula":"C38H74NO8P","Measured mass (mean of reversed-phase experiment set 1)":"703.5128","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"3.41","Retention time (mean of reversed-phase experiment set 1)":"7.01","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 33:2","Formula":"C38H72NO8P","Measured mass (mean of reversed-phase experiment set 1)":"701.4984","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.71","Retention time (mean of reversed-phase experiment set 1)":"6.31","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 34:0","Formula":"C39H78NO8P","Measured mass (mean of reversed-phase experiment set 1)":"719.5467","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.28","Retention time (mean of reversed-phase experiment set 1)":"7.38","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 34:1","Formula":"C39H76NO8P","Measured mass (mean of reversed-phase experiment set 1)":"717.5301","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.11","Retention time (mean of reversed-phase experiment set 1)":"7.31","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 34:2","Formula":"C39H74NO8P","Measured mass (mean of reversed-phase experiment set 1)":"715.5141","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.54","Retention time (mean of reversed-phase experiment set 1)":"6.64","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 34:3","Formula":"C39H72NO8P","Measured mass (mean of reversed-phase experiment set 1)":"713.4986","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.4","Retention time (mean of reversed-phase experiment set 1)":"6.16","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 35:1","Formula":"C40H78NO8P","Measured mass (mean of reversed-phase experiment set 1)":"731.5464","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.14","Retention time (mean of reversed-phase experiment set 1)":"7.95","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 35:2","Formula":"C40H76NO8P","Measured mass (mean of reversed-phase experiment set 1)":"729.5304","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.69","Retention time (mean of reversed-phase experiment set 1)":"7.17","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 36:1","Formula":"C41H80NO8P","Measured mass (mean of reversed-phase experiment set 1)":"745.5577","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"6.04","Retention time (mean of reversed-phase experiment set 1)":"7.46","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 36:2","Formula":"C41H78NO8P","Measured mass (mean of reversed-phase experiment set 1)":"743.5454","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.48","Retention time (mean of reversed-phase experiment set 1)":"7.44","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 36:4","Formula":"C41H74NO8P","Measured mass (mean of reversed-phase experiment set 1)":"739.5147","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.68","Retention time (mean of reversed-phase experiment set 1)":"6.66","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 36:5","Formula":"C41H72NO8P","Measured mass (mean of reversed-phase experiment set 1)":"737.4992","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.54","Retention time (mean of reversed-phase experiment set 1)":"6.1","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 37:4","Formula":"C42H76NO8P","Measured mass (mean of reversed-phase experiment set 1)":"753.5298","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.46","Retention time (mean of reversed-phase experiment set 1)":"7.08","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 38:5","Formula":"C43H76NO8P","Measured mass (mean of 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reversed-phase experiment set 1)":"7.66","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 40:6","Formula":"C45H78NO8P","Measured mass (mean of reversed-phase experiment set 1)":"791.5487","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.78","Retention time (mean of reversed-phase experiment set 1)":"7.34","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 40:7","Formula":"C45H76NO8P","Measured mass (mean of reversed-phase experiment set 1)":"789.5324","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.9","Retention time (mean of reversed-phase experiment set 1)":"6.63","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 42:6","Formula":"C47H82NO8P","Measured mass (mean of reversed-phase experiment set 1)":"819.5788","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.22","Retention time (mean of reversed-phase experiment set 1)":"7.54","Pubchem ID":"","InChiKeys":""},{"Metabolite":"Phenylalanine","Formula":"C9H11NO2","Measured mass (mean of reversed-phase experiment set 1)":"165.0794","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.42","Retention time (mean of reversed-phase experiment set 1)":"0.6","Pubchem ID":"6140","InChiKeys":"COLNVLDHVKWLRT-QMMMGPOBSA-N"},{"Metabolite":"PI 32:0","Formula":"C41H79O13P","Measured mass (mean of reversed-phase experiment set 1)":"810.5258","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0","Retention time (mean of reversed-phase experiment set 1)":"5.62","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PI 32:1","Formula":"C41H77O13P","Measured mass (mean of reversed-phase experiment set 1)":"808.5092","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.24","Retention time (mean of reversed-phase experiment set 1)":"5.31","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PI 34:0","Formula":"C43H83O13P","Measured mass (mean of reversed-phase experiment set 1)":"838.5531","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"4.77","Retention time (mean of reversed-phase experiment set 1)":"6.12","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PI 34:1","Formula":"C43H81O13P","Measured mass (mean of reversed-phase experiment set 1)":"836.5419","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.48","Retention time (mean of reversed-phase experiment set 1)":"5.95","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PI 34:2","Formula":"C43H79O13P","Measured mass (mean of reversed-phase experiment set 1)":"834.5268","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.2","Retention time (mean of reversed-phase experiment set 1)":"5.34","Pubchem ID":"","InChiKeys":""},{"Metabolite":"Proline","Formula":"C5H9NO2","Measured mass (mean of reversed-phase experiment set 1)":"115.0636","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.61","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem 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experiment set 1)":"813.5486","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"4.18","Retention time (mean of reversed-phase experiment set 1)":"6.24","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PS 38:4","Formula":"C44H78NO10P","Measured mass (mean of reversed-phase experiment set 1)":"811.5357","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.74","Retention time (mean of reversed-phase experiment set 1)":"6.08","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PS 38:5","Formula":"C44H76NO10P","Measured mass (mean of reversed-phase experiment set 1)":"809.5192","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.85","Retention time (mean of reversed-phase experiment set 1)":"5.59","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PS 38:6","Formula":"C44H74NO10P","Measured mass (mean of reversed-phase experiment set 1)":"807.5053","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.37","Retention time (mean of reversed-phase experiment set 1)":"5.31","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PS 40:5","Formula":"C46H80NO10P","Measured mass (mean of reversed-phase experiment set 1)":"837.5499","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.51","Retention time (mean of reversed-phase experiment set 1)":"5.94","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PS 40:6","Formula":"C46H78NO10P","Measured mass (mean of reversed-phase experiment set 1)":"835.5368","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.6","Retention time (mean of reversed-phase experiment set 1)":"5.93","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PS 40:8","Formula":"C46H74NO10P","Measured mass (mean of reversed-phase experiment set 1)":"831.502","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"3.61","Retention time (mean of reversed-phase experiment set 1)":"6.48","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PS 42:10","Formula":"C48H74NO10P","Measured mass (mean of reversed-phase experiment set 1)":"855.504","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.17","Retention time (mean of reversed-phase experiment set 1)":"6.06","Pubchem ID":"","InChiKeys":""},{"Metabolite":"Pyruvic acid","Formula":"C3H4O3","Measured mass (mean of reversed-phase experiment set 1)":"88.0161","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.14","Retention time (mean of reversed-phase experiment set 1)":"0.9","Pubchem ID":"","InChiKeys":""},{"Metabolite":"S-Adenosylhomocysteine","Formula":"C14H20N6O5S","Measured mass (mean of reversed-phase experiment set 1)":"384.1225","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.34","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"","InChiKeys":""},{"Metabolite":"S-Lactoylglutathione","Formula":"C13H21N3O8S","Measured mass (mean of reversed-phase experiment set 1)":"379.1037","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"3.17","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"119450","InChiKeys":"VDYDCVUWILIYQF-ALKRTJFJSA-N"},{"Metabolite":"Sorbitol","Formula":"C6H14O6","Measured mass (mean of reversed-phase experiment set 1)":"182.0785","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.75","Retention time (mean of reversed-phase experiment set 1)":"0.63","Pubchem ID":"5780","InChiKeys":"FBPFZTCFMRRESA-JGWLITMVSA-N"},{"Metabolite":"Stachyose Hydrate","Formula":"C24H42O21","Measured mass (mean of reversed-phase experiment set 1)":"666.2231","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.8","Retention time (mean of reversed-phase experiment set 1)":"0.62","Pubchem ID":"439531","InChiKeys":"UQZIYBXSHAGNOE-XNSRJBNMSA-N"},{"Metabolite":"FA 18:0","Formula":"C18H36O2","Measured mass (mean of reversed-phase experiment set 1)":"284.2721","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.11","Retention time (mean of reversed-phase experiment set 1)":"4.77","Pubchem ID":"","InChiKeys":""},{"Metabolite":"FA 18:4","Formula":"C18H28O2","Measured mass (mean of reversed-phase experiment set 1)":"276.2088","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.36","Retention time (mean of reversed-phase experiment set 1)":"3.08","Pubchem ID":"","InChiKeys":""},{"Metabolite":"Succinic Acid","Formula":"C4H6O4","Measured mass (mean of reversed-phase experiment set 1)":"118.0268","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.69","Retention time (mean of reversed-phase experiment set 1)":"0.81","Pubchem ID":"1110","InChiKeys":"KDYFGRWQOYBRFD-UHFFFAOYSA-N"},{"Metabolite":"Taurine","Formula":"C2H7NO3S","Measured mass (mean of reversed-phase experiment set 1)":"125.0153","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"4.8","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"1123","InChiKeys":"XOAAWQZATWQOTB-UHFFFAOYSA-N"},{"Metabolite":"Taurodeoxycholic Acid","Formula":"C26H45NO6S","Measured mass (mean of reversed-phase experiment set 1)":"499.296","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.6","Retention time (mean of reversed-phase experiment set 1)":"0.91","Pubchem ID":"","InChiKeys":""},{"Metabolite":"Taurolithocholic Acid","Formula":"C26H45NO5S","Measured mass (mean of reversed-phase experiment set 1)":"483.3013","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.03","Retention time (mean of reversed-phase experiment set 1)":"1.07","Pubchem ID":"439763","InChiKeys":"QBYUNVOYXHFVKC-GBURMNQMSA-N"},{"Metabolite":"Thiosulfuric Acid","Formula":"H2O3S2","Measured mass (mean of reversed-phase experiment set 1)":"113.9447","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.76","Retention time (mean of reversed-phase experiment set 1)":"0.93","Pubchem ID":"","InChiKeys":""},{"Metabolite":"Threonine","Formula":"C4H9NO3","Measured mass (mean of reversed-phase experiment set 1)":"119.0586","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"3.36","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"6288","InChiKeys":"AYFVYJQAPQTCCC-GBXIJSLDSA-N"},{"Metabolite":"FA 23:0","Formula":"C23H46O2","Measured mass (mean of reversed-phase experiment set 1)":"354.3489","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.54","Retention time (mean of reversed-phase experiment set 1)":"6.7","Pubchem ID":"","InChiKeys":""},{"Metabolite":"Tryptophan","Formula":"C11H12N2O2","Measured mass (mean of reversed-phase experiment set 1)":"204.0905","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.94","Retention time (mean of reversed-phase experiment set 1)":"0.6","Pubchem ID":"6305","InChiKeys":"QIVBCDIJIAJPQS-VIFPVBQESA-N"},{"Metabolite":"Tyrosine","Formula":"C9H11NO3","Measured mass (mean of reversed-phase experiment set 1)":"181.0731","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"4.42","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"6057","InChiKeys":"OUYCCCASQSFEME-QMMMGPOBSA-N"},{"Metabolite":"UDP-Glucose","Formula":"C15H24N2O17P2","Measured mass (mean of reversed-phase experiment set 1)":"566.0547","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.53","Retention time (mean of reversed-phase experiment set 1)":"1.01","Pubchem ID":"53477679","InChiKeys":"HSCJRCZFDFQWRP-LPTOLDDLSA-N"},{"Metabolite":"UDP-N-Acetylglucosamine","Formula":"C17H27N3O17P2","Measured mass (mean of reversed-phase experiment set 1)":"607.0809","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.15","Retention time (mean of reversed-phase experiment set 1)":"1.01","Pubchem ID":"445675","InChiKeys":"LFTYTUAZOPRMMI-CFRASDGPSA-N"},{"Metabolite":"UMP","Formula":"C9H13N2O9P","Measured mass (mean of reversed-phase experiment set 1)":"324.0366","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.16","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"6030","InChiKeys":"DJJCXFVJDGTHFX-XVFCMESISA-N"},{"Metabolite":"Uric Acid","Formula":"C5H4N4O3","Measured mass (mean of reversed-phase experiment set 1)":"168.0287","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.38","Retention time (mean of reversed-phase experiment set 1)":"0.85","Pubchem ID":"1175","InChiKeys":"LEHOTFFKMJEONL-UHFFFAOYSA-N"},{"Metabolite":"Uridine","Formula":"C9H12N2O6","Measured mass (mean of reversed-phase experiment set 1)":"244.0705","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"4.1","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"6029","InChiKeys":"DRTQHJPVMGBUCF-XVFCMESISA-N"},{"Metabolite":"Urocanic Acid","Formula":"C6H6N2O2","Measured mass (mean of reversed-phase experiment set 1)":"138.0425","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.9","Retention time (mean of reversed-phase experiment set 1)":"0.59","Pubchem ID":"736715","InChiKeys":"LOIYMIARKYCTBW-OWOJBTEDSA-N"},{"Metabolite":"Valine","Formula":"C5H11NO2","Measured mass (mean of reversed-phase experiment set 1)":"117.0793","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.56","Retention time (mean of reversed-phase experiment set 1)":"0.6","Pubchem ID":"1182","InChiKeys":"KZSNJWFQEVHDMF-UHFFFAOYSA-N"},{"Metabolite":"Xanthine","Formula":"C5H4N4O2","Measured mass (mean of reversed-phase experiment set 1)":"152.0333","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.66","Retention time (mean of reversed-phase experiment set 1)":"0.79","Pubchem ID":"1188","InChiKeys":"LRFVTYWOQMYALW-UHFFFAOYSA-N"},{"Metabolite":"4-Aminobutyric Acid","Formula":"C4H9NO2","Measured mass (mean of reversed-phase experiment set 1)":"103.0637","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"3.88","Retention time (mean of reversed-phase experiment set 1)":"0.6","Pubchem ID":"","InChiKeys":""},{"Metabolite":"DG 32:0","Formula":"C35H68O5","Measured mass (mean of reversed-phase experiment set 1)":"568.5049","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"3.17","Retention time (mean of reversed-phase experiment set 1)":"10.73","Pubchem ID":"","InChiKeys":""},{"Metabolite":"FA 17:1","Formula":"C17H32O2","Measured mass (mean of reversed-phase experiment set 1)":"268.2393","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"3.36","Retention time (mean of reversed-phase experiment set 1)":"4.16","Pubchem ID":"","InChiKeys":""},{"Metabolite":"FA 18:3","Formula":"C18H30O2","Measured mass (mean of reversed-phase experiment set 1)":"278.2243","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.08","Retention time (mean of reversed-phase experiment set 1)":"3.46","Pubchem ID":"","InChiKeys":""},{"Metabolite":"FA 20:1","Formula":"C20H38O2","Measured mass (mean of reversed-phase experiment set 1)":"310.2867","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.61","Retention time (mean of reversed-phase experiment set 1)":"5.1","Pubchem ID":"","InChiKeys":""},{"Metabolite":"FA 20:2","Formula":"C20H36O2","Measured mass (mean of reversed-phase experiment set 1)":"308.2706","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.92","Retention time (mean of reversed-phase experiment set 1)":"4.55","Pubchem ID":"","InChiKeys":""},{"Metabolite":"FA 22:4","Formula":"C22H36O2","Measured mass (mean of reversed-phase experiment set 1)":"332.2704","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"3.31","Retention time (mean of reversed-phase experiment set 1)":"4.35","Pubchem ID":"","InChiKeys":""},{"Metabolite":"FA 26:1;O2","Formula":"C26H50O4","Measured mass (mean of reversed-phase experiment set 1)":"426.3706","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"0.7","Retention time (mean of reversed-phase experiment set 1)":"5.92","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE 38:4","Formula":"C43H78NO8P","Measured mass (mean of reversed-phase experiment set 1)":"767.5455","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"1.3","Retention time (mean of reversed-phase experiment set 1)":"7.56","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE O-36:5","Formula":"C41H74NO7P","Measured mass (mean of reversed-phase experiment set 1)":"723.5185","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"2.49","Retention time (mean of reversed-phase experiment set 1)":"7.1","Pubchem ID":"","InChiKeys":""},{"Metabolite":"PE O-38:7","Formula":"C43H74NO7P","Measured mass (mean of reversed-phase experiment set 1)":"747.5158","Mass accuracy (ppm, mean of reversed-phase experiment set 1)":"6.02","Retention time (mean of reversed-phase experiment set 1)":"5.52","Pubchem ID":"","InChiKeys":""}]
}

}