{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001393","ANALYSIS_ID":"AN002331","VERSION":"1","CREATED_ON":"June 4, 2020, 4:06 pm"},

"PROJECT":{"PROJECT_TITLE":"Sea-ice diatom compatible solute shifts","PROJECT_TYPE":"Marine Metabolomics","PROJECT_SUMMARY":"Sea-ice algae provide an important source of primary production in polar regions, yet we have limited understanding of their responses to the seasonal cycling of temperature and salinity. Using a targeted liquid chromatography-mass spectrometry-based metabolomics approach, we found that axenic cultures of the Antarctic sea-ice diatom, Nitzschia lecointei, displayed large differences in their metabolomes when grown in a matrix of conditions that included temperatures of –1 and 4°C, and salinities of 32 and 41, despite relatively small changes in growth rate. Temperature exerted a greater effect than salinity on cellular metabolite pool sizes, though the N- or S-containing compatible solutes, 2,3-dihydroxypropane-1-sulfonate (DHPS), glycine betaine (GBT), dimethylsulfoniopropionate (DMSP), and proline responded strongly to both temperature and salinity, suggesting complexity in their control. We saw the largest (> 4 fold) response to salinity for proline. DHPS, a rarely studied but potential compatible solute, reached the highest intracellular compatible solute concentrations of ~ 85 mM. When comparing the culture findings to natural Arctic sea-ice diatom communities, we found extensive overlap in metabolite profiles, highlighting the relevance of culture-based studies to probe environmental questions. Large changes in sea-ice diatom metabolomes and compatible solutes over a seasonal cycle could be significant components of biogeochemical cycling within sea ice.","INSTITUTE":"University of Washington","DEPARTMENT":"School of Oceanography","LABORATORY":"Ingalls Lab","LAST_NAME":"Dawson","FIRST_NAME":"Hannah","ADDRESS":"1501 NE Boat Street, Marine Science Building, Room G, Seattle, WA 98195","EMAIL":"hmdawson@uw.edu","PHONE":"2062216750","FUNDING_SOURCE":"Booth Foundation, NSF, UW Graduate Top Scholar Award, Gordon and Betty Moore Foundation","PUBLICATIONS":"Dawson et al., Elementa"},

"STUDY":{"STUDY_TITLE":"Sea-ice diatom compatible solute shifts","STUDY_TYPE":"Compatible solutes were quantified in sea-ice diatoms","STUDY_SUMMARY":"Sea-ice algae provide an important source of primary production in polar regions, yet we have limited understanding of their responses to the seasonal cycling of temperature and salinity. Using a targeted liquid chromatography-mass spectrometry-based metabolomics approach, we found that axenic cultures of the Antarctic sea-ice diatom, Nitzschia lecointei, displayed large differences in their metabolomes when grown in a matrix of conditions that included temperatures of –1 and 4°C, and salinities of 32 and 41, despite relatively small changes in growth rate. Temperature exerted a greater effect than salinity on cellular metabolite pool sizes, though the N- or S-containing compatible solutes, 2,3-dihydroxypropane-1-sulfonate (DHPS), glycine betaine (GBT), dimethylsulfoniopropionate (DMSP), and proline responded strongly to both temperature and salinity, suggesting complexity in their control. We saw the largest (> 4 fold) response to salinity for proline. DHPS, a rarely studied but potential compatible solute, reached the highest intracellular compatible solute concentrations of ~ 85 mM. When comparing the culture findings to natural Arctic sea-ice diatom communities, we found extensive overlap in metabolite profiles, highlighting the relevance of culture-based studies to probe environmental questions. Large changes in sea-ice diatom metabolomes and compatible solutes over a seasonal cycle could be significant components of biogeochemical cycling within sea ice.","INSTITUTE":"University of Washington","DEPARTMENT":"School of Oceanography","LABORATORY":"Ingalls Lab","LAST_NAME":"Dawson","FIRST_NAME":"Hannah","ADDRESS":"1501 NE Boat Street, Marine Science Building, Room G, Seattle, WA 98195","EMAIL":"hmdawson@uw.edu","PHONE":"2062216750","PUBLICATIONS":"Dawson et al., Elementa"},

"SUBJECT":{"SUBJECT_TYPE":"Other","SUBJECT_SPECIES":"Nitzschia lecointei","TAXONOMY_ID":"186028","GENDER":"Not applicable"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"32ppt-1C_A",
"Factors":{"Type":"Smp","Salinity":"32","Temp_degC":"-1"},
"Additional sample data":{"Replicate":"A","RFU":"605.6","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_32ppt-1C_A;170413_Smp_40ppt4C_C;170410_Smp_32ppt-1C_A"}
},
{
"Subject ID":"-",
"Sample ID":"32ppt-1C_B",
"Factors":{"Type":"Smp","Salinity":"32","Temp_degC":"-1"},
"Additional sample data":{"Replicate":"B","RFU":"551.2","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_32ppt-1C_B;170413_Smp_32ppt-1C_B;170410_Smp_32ppt-1C_B"}
},
{
"Subject ID":"-",
"Sample ID":"32ppt-1C_C",
"Factors":{"Type":"Smp","Salinity":"32","Temp_degC":"-1"},
"Additional sample data":{"Replicate":"C","RFU":"550.6","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_32ppt-1C_C;170413_Smp_32ppt-1C_C;170410_Smp_32ppt-1C_C"}
},
{
"Subject ID":"-",
"Sample ID":"32ppt4C_A",
"Factors":{"Type":"Smp","Salinity":"32","Temp_degC":"4"},
"Additional sample data":{"Replicate":"A","RFU":"847.1","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_32ppt4C_A;170413_Smp_32ppt4C_B;170410_Smp_32ppt4C_A"}
},
{
"Subject ID":"-",
"Sample ID":"32ppt4C_B",
"Factors":{"Type":"Smp","Salinity":"32","Temp_degC":"4"},
"Additional sample data":{"Replicate":"B","RFU":"967.1","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_32ppt4C_B;170413_Smp_32ppt4C_A;170410_Smp_32ppt4C_B"}
},
{
"Subject ID":"-",
"Sample ID":"32ppt4C_C",
"Factors":{"Type":"Smp","Salinity":"32","Temp_degC":"4"},
"Additional sample data":{"Replicate":"C","RFU":"918.5","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_32ppt4C_C;170413_Smp_32ppt4C_C;170410_Smp_32ppt4C_C"}
},
{
"Subject ID":"-",
"Sample ID":"40ppt-1C_A",
"Factors":{"Type":"Smp","Salinity":"40","Temp_degC":"-1"},
"Additional sample data":{"Replicate":"A","RFU":"860.2","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_40ppt-1C_A;170413_Smp_40ppt-1C_A;170410_Smp_40ppt-1C_A"}
},
{
"Subject ID":"-",
"Sample ID":"40ppt-1C_B",
"Factors":{"Type":"Smp","Salinity":"40","Temp_degC":"-1"},
"Additional sample data":{"Replicate":"B","RFU":"681.6","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_40ppt-1C_B;170413_Smp_40ppt4C_B;170410_Smp_40ppt-1C_B"}
},
{
"Subject ID":"-",
"Sample ID":"40ppt-1C_C",
"Factors":{"Type":"Smp","Salinity":"40","Temp_degC":"-1"},
"Additional sample data":{"Replicate":"C","RFU":"814.3","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_40ppt-1C_C;170413_Smp_40ppt-1C_C;170410_Smp_40ppt-1C_C"}
},
{
"Subject ID":"-",
"Sample ID":"40ppt4C_A",
"Factors":{"Type":"Smp","Salinity":"40","Temp_degC":"4"},
"Additional sample data":{"Replicate":"A","RFU":"581.8","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_40ppt4C_A;170413_Smp_40ppt4C_A;170410_Smp_40ppt4C_A"}
},
{
"Subject ID":"-",
"Sample ID":"40ppt4C_B",
"Factors":{"Type":"Smp","Salinity":"40","Temp_degC":"4"},
"Additional sample data":{"Replicate":"B","RFU":"681.6","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_40ppt4C_B;170413_Smp_40ppt-1C_B;170410_Smp_40ppt4C_B"}
},
{
"Subject ID":"-",
"Sample ID":"40ppt4C_C",
"Factors":{"Type":"Smp","Salinity":"40","Temp_degC":"4"},
"Additional sample data":{"Replicate":"C","RFU":"662","Vol_L":"0.07","RAW_FILE_NAME":"170410_Smp_40ppt4C_C;170413_Smp_32ppt-1C_A;170410_Smp_40ppt4C_C"}
},
{
"Subject ID":"-",
"Sample ID":"ASWFilterBlk_1",
"Factors":{"Type":"Blk","Salinity":"NA","Temp_degC":"NA"},
"Additional sample data":{"Replicate":"1","RFU":"NA","Vol_L":"0.3","RAW_FILE_NAME":"170612_Blk_ASWFilterBlk_1;170615_Blk_ASWFilterBlk_1;170612_Blk_ASWFilterBlk_1"}
},
{
"Subject ID":"-",
"Sample ID":"ASWFilterBlk_2",
"Factors":{"Type":"Blk","Salinity":"NA","Temp_degC":"NA"},
"Additional sample data":{"Replicate":"2","RFU":"NA","Vol_L":"0.3","RAW_FILE_NAME":"170612_Blk_ASWFilterBlk_2;170615_Blk_ASWFilterBlk_2;170612_Blk_ASWFilterBlk_2"}
},
{
"Subject ID":"-",
"Sample ID":"ASWFilterBlk_3",
"Factors":{"Type":"Blk","Salinity":"NA","Temp_degC":"NA"},
"Additional sample data":{"Replicate":"3","RFU":"NA","Vol_L":"0.3","RAW_FILE_NAME":"170612_Blk_ASWFilterBlk_3;170615_Blk_ASWFilterBlk_3;170612_Blk_ASWFilterBlk_3"}
},
{
"Subject ID":"-",
"Sample ID":"MediaBlk_ppt32",
"Factors":{"Type":"Blk","Salinity":"32","Temp_degC":"NA"},
"Additional sample data":{"Replicate":"ppt32","RFU":"1","Vol_L":"0.07","RAW_FILE_NAME":"170410_Blk_MediaBlk_ppt32;170413_Blk_MediaBlk_ppt32;170410_Blk_MediaBlk_ppt32"}
},
{
"Subject ID":"-",
"Sample ID":"MediaBlk_ppt40",
"Factors":{"Type":"Blk","Salinity":"40","Temp_degC":"NA"},
"Additional sample data":{"Replicate":"ppt40","RFU":"1","Vol_L":"0.07","RAW_FILE_NAME":"170410_Blk_MediaBlk_ppt40;170413_Blk_MediaBlk_ppt40;170410_Blk_MediaBlk_ppt40"}
},
{
"Subject ID":"-",
"Sample ID":"S2C_4",
"Factors":{"Type":"Smp","Salinity":"NA","Temp_degC":"NA"},
"Additional sample data":{"Replicate":"4","RFU":"NA","Vol_L":"0.1671","RAW_FILE_NAME":"170612_Smp_S2C_4;170615_Smp_S2C_4;170612_Smp_S2C_4"}
},
{
"Subject ID":"-",
"Sample ID":"S2C_5",
"Factors":{"Type":"Smp","Salinity":"NA","Temp_degC":"NA"},
"Additional sample data":{"Replicate":"5","RFU":"NA","Vol_L":"0.2486","RAW_FILE_NAME":"170612_Smp_S2C_5;170615_Smp_S2C_5;170612_Smp_S2C_5"}
},
{
"Subject ID":"-",
"Sample ID":"S2C_6",
"Factors":{"Type":"Smp","Salinity":"NA","Temp_degC":"NA"},
"Additional sample data":{"Replicate":"6","RFU":"NA","Vol_L":"0.2049","RAW_FILE_NAME":"170612_Smp_S2C_6;170615_Smp_S2C_6;170612_Smp_S2C_6"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Cultured diatom cells at different salinities and temperatures grown to exponential phase were filtered onto 0.2-micron filters and extracted for metabolites as described in methods. Three dedicated ice cores were sampled from the Chukchi Sea near Utqiaġvik, AK. The bottom 5-cm sections were placed in polycarbonate tubs, allowed to melt at 4°C in artificial seawater, and filtered onto 0.2-micron filters. Filters were extracted for metabolites as described in methods. All filters were frozen in liquid nitrogen immediately after filtration and stored in a -80 C freezer until extraction.","SAMPLE_TYPE":"Diatom cells/Particulate matter from sea ice cores","STORAGE_CONDITIONS":"Described in summary"},

"TREATMENT":{"TREATMENT_SUMMARY":"Diatom cells were cultured in a matrix of two temperatures (–1°C and 4°C) and two salinities (32 and 40) in triplicate. There was no treatment for the sea ice cores – this was a study of how the cultured diatoms compare to the diatom-dominated Arctic sea-ice communities."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Each sample was extracted using a modified Bligh-Dyer extraction. Briefly, filters were cut up and put into 15 mL teflon centrifuge tubes containing a mixture of 100 µm and 400 µm silica beads. Heavy isotope-labeled internal standards were added along with ~2 mL of cold aqueous solvent (50:50 methanol:water) and ~3 mL of cold organic solvent (dichloromethane). The samples were shaken on a FastPrep-24 Homogenizer for 30 seconds and chilled in a -20 °C freezer repeatedly for three cycles of bead-beating and a total of 30 minutes of chilling. The organic and aqueous layers were separated by spinning samples in a centrifuge at 4,300 rpm for 2 minutes at 4 °C. The aqueous layer was removed to a new glass centrifuge tube. The remaining organic fraction was rinsed three more times with additions of 1 to 2 mL of 50:50 methanol:water. All aqueous rinses were combined for each sample and dried down under N2 gas. The remaining organic layer was transferred into a clean glass centrifuge tube and the remaining bead beating tube was rinsed two more times with cold organic solvent. The combined organic rinses were centrifuged, transferred to a new tube, and dried under N2 gas. Dried aqueous fractions were re-dissolved in 380 µL of water. Dried organic fractions were re-dissolved in 380 µL of 1:1 water:acetonitrile. 20 µL of isotope-labeled injection standards in water were added to both fractions. Blank filters were extracted alongside samples as methodological blanks.","PROCESSING_STORAGE_CONDITIONS":"On ice","EXTRACTION_METHOD":"Bligh-Dyer","EXTRACT_STORAGE":"-80℃"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"See attached summary","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Waters Acquity I-Class","COLUMN_NAME":"Waters Acquity UPLC HSS Cyano (100 x 2.1mm, 1.8um)"},

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

"MS":{"INSTRUMENT_NAME":"Waters Xevo-TQ-S","INSTRUMENT_TYPE":"Triple quadrupole","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"See protocol, data from culture samples"},

"MS_METABOLITE_DATA":{
"Units":"Normalized Peak Area Per RFU",

"Data":[{"Metabolite":"Aminobenzoic Acid","32ppt-1C_A":"222.1994716","32ppt-1C_B":"195.2086357","32ppt-1C_C":"245.0472212","32ppt4C_A":"166.8504309","32ppt4C_B":"175.5464792","32ppt4C_C":"139.7735438","40ppt-1C_A":"87.5029063","40ppt-1C_B":"204.4175469","40ppt-1C_C":"154.0881739","40ppt4C_A":"311.5383293","40ppt4C_B":"943.4624413","40ppt4C_C":"300.2205438","MediaBlk_ppt32":"13684","MediaBlk_ppt40":"14116"},{"Metabolite":"Carotene","32ppt-1C_A":"733.6459709","32ppt-1C_B":"67.85195936","32ppt-1C_C":"116.1823465","32ppt4C_A":"89.02845001","32ppt4C_B":"158.0074449","32ppt4C_C":"1237.301034","40ppt-1C_A":"1185.173216","40ppt-1C_B":"1696.026995","40ppt-1C_C":"430.0994719","40ppt4C_A":"217.0660021","40ppt4C_B":"215.5780516","40ppt4C_C":"157.9697885","MediaBlk_ppt32":"1164","MediaBlk_ppt40":"114"},{"Metabolite":"Coenzyme B12","32ppt-1C_A":"187.9219898","32ppt-1C_B":"193.8499784","32ppt-1C_C":"266.5913551","32ppt4C_A":"34.32993541","32ppt4C_B":"70.03574606","32ppt4C_C":"70.65753103","40ppt-1C_A":"125.7051633","40ppt-1C_B":"249.8146046","40ppt-1C_C":"122.2676461","40ppt4C_A":"158.1988687","40ppt4C_B":"86.66613549","40ppt4C_C":"141.9749015","MediaBlk_ppt32":"2526.080228","MediaBlk_ppt40":"989.2758583"},{"Metabolite":"Cyano B12","32ppt-1C_A":"4458.010627","32ppt-1C_B":"5560.687567","32ppt-1C_C":"6769.70982","32ppt4C_A":"2621.998238","32ppt4C_B":"2176.576899","32ppt4C_C":"1614.125794","40ppt-1C_A":"2973.909964","40ppt-1C_B":"3947.959083","40ppt-1C_C":"3194.75807","40ppt4C_A":"3425.820143","40ppt4C_B":"3661.970899","40ppt4C_C":"3365.663566","MediaBlk_ppt32":"147843.7859","MediaBlk_ppt40":"151212.7562"},{"Metabolite":"Hydroxo B12","32ppt-1C_A":"21514.91778","32ppt-1C_B":"18998.48752","32ppt-1C_C":"31154.68068","32ppt4C_A":"7507.03584","32ppt4C_B":"6863.050979","32ppt4C_C":"8644.76825","40ppt-1C_A":"17297.7342","40ppt-1C_B":"13747.66191","40ppt-1C_C":"14954.36746","40ppt4C_A":"12437.05931","40ppt4C_B":"9801.4477","40ppt4C_C":"10141.50298","MediaBlk_ppt32":"38511.2911","MediaBlk_ppt40":"41602.56383"},{"Metabolite":"Kynurenine","32ppt-1C_A":"267.3778071","32ppt-1C_B":"217.8592163","32ppt-1C_C":"303.5851798","32ppt4C_A":"1065.606186","32ppt4C_B":"762.3999586","32ppt4C_C":"1054.648884","40ppt-1C_A":"252.5029063","40ppt-1C_B":"322.1038732","40ppt-1C_C":"253.4987105","40ppt4C_A":"3062.454452","40ppt4C_B":"1865.233275","40ppt4C_C":"2093.291541","MediaBlk_ppt32":"34030","MediaBlk_ppt40":"18016"},{"Metabolite":"Methyl B12","32ppt-1C_A":"149.0108983","32ppt-1C_B":"293.684688","32ppt-1C_C":"191.8852161","32ppt4C_A":"47.73344351","32ppt4C_B":"41.81056768","32ppt4C_C":"44.02286336","40ppt-1C_A":"114.2664497","40ppt-1C_B":"280.1672535","40ppt-1C_C":"241.4282206","40ppt4C_A":"182.9030595","40ppt4C_B":"101.9322183","40ppt4C_C":"128.9199396","MediaBlk_ppt32":"5558","MediaBlk_ppt40":"3961"},{"Metabolite":"Methylthioadenosine","32ppt-1C_A":"362136.0263","32ppt-1C_B":"381847.4049","32ppt-1C_C":"477074.549","32ppt4C_A":"731308.5991","32ppt4C_B":"686672.1102","32ppt4C_C":"870397.9544","40ppt-1C_A":"301695.4125","40ppt-1C_B":"490383.6677","40ppt-1C_C":"333768.551","40ppt4C_A":"1242380.882","40ppt4C_B":"1011336.815","40ppt4C_C":"972165.7548","MediaBlk_ppt32":"85903.42157","MediaBlk_ppt40":"75850.0716"},{"Metabolite":"Phenylacetic Acid","32ppt-1C_A":"54.26519155","32ppt-1C_B":"59.62082729","32ppt-1C_C":"59.68579731","32ppt4C_A":"42.39759178","32ppt4C_B":"35.16699411","32ppt4C_C":"49.15187806","40ppt-1C_A":"38.20390607","40ppt-1C_B":"48.21449531","40ppt-1C_C":"40.35736215","40ppt4C_A":"90.07047095","40ppt4C_B":"62.90492958","40ppt4C_C":"61.79154079","MediaBlk_ppt32":"6076","MediaBlk_ppt40":"10921"},{"Metabolite":"Phenylalanine","32ppt-1C_A":"754523.0949","32ppt-1C_B":"792938.5864","32ppt-1C_C":"768163.913","32ppt4C_A":"1012231.482","32ppt4C_B":"896853.1129","32ppt4C_C":"1132130.267","40ppt-1C_A":"532303.9944","40ppt-1C_B":"707996.3195","40ppt-1C_C":"590574.6367","40ppt4C_A":"1563871.077","40ppt4C_B":"1269217.067","40ppt4C_C":"1240483.018","MediaBlk_ppt32":"2615390.709","MediaBlk_ppt40":"4890494.387"},{"Metabolite":"Pyridoxal","32ppt-1C_A":"1803.502325","32ppt-1C_B":"1761.249789","32ppt-1C_C":"1982.724604","32ppt4C_A":"1129.708948","32ppt4C_B":"1358.391012","32ppt4C_C":"1908.285821","40ppt-1C_A":"1256.666702","40ppt-1C_B":"2672.731313","40ppt-1C_C":"1698.319075","40ppt4C_A":"2682.222317","40ppt4C_B":"1723.398046","40ppt4C_C":"1507.376037","MediaBlk_ppt32":"9529.022866","MediaBlk_ppt40":"11526.18837"},{"Metabolite":"Pyridoxal Phosphate","32ppt-1C_A":"64916.216","32ppt-1C_B":"52246.10896","32ppt-1C_C":"52261.66306","32ppt4C_A":"41894.74709","32ppt4C_B":"34785.96038","32ppt4C_C":"49084.12181","40ppt-1C_A":"34784.69112","40ppt-1C_B":"53669.00458","40ppt-1C_C":"40703.60713","40ppt4C_A":"55473.17688","40ppt4C_B":"56796.07567","40ppt4C_C":"43039.79018","MediaBlk_ppt32":"173786.5798","MediaBlk_ppt40":"152996.8212"},{"Metabolite":"Thiamine monophosphate","32ppt-1C_A":"343.4008022","32ppt-1C_B":"245.1907192","32ppt-1C_C":"193.6580859","32ppt4C_A":"541.7024336","32ppt4C_B":"250.4245734","32ppt4C_C":"425.2635488","40ppt-1C_A":"110.9457601","40ppt-1C_B":"190.8977053","40ppt-1C_C":"138.0602021","40ppt4C_A":"363.7904491","40ppt4C_B":"353.963326","40ppt4C_C":"307.3150769","MediaBlk_ppt32":"2614.526152","MediaBlk_ppt40":"3196.701168"},{"Metabolite":"Tocopherol (Vit E)","32ppt-1C_A":"399.4633421","32ppt-1C_B":"225.8164006","32ppt-1C_C":"133.0148928","32ppt4C_A":"164.0455672","32ppt4C_B":"224.6313721","32ppt4C_C":"355.9129015","40ppt-1C_A":"402.9190886","40ppt-1C_B":"302.0319836","40ppt-1C_C":"345.5618322","40ppt4C_A":"512.2189756","40ppt4C_B":"161.907277","40ppt4C_C":"166.7009063","MediaBlk_ppt32":"30373","MediaBlk_ppt40":"33101"},{"Metabolite":"Tryptophan","32ppt-1C_A":"450541.3535","32ppt-1C_B":"433085.8266","32ppt-1C_C":"463629.798","32ppt4C_A":"1167782.657","32ppt4C_B":"1004404.723","32ppt4C_C":"1224763.974","40ppt-1C_A":"311926.4936","40ppt-1C_B":"397753.3006","40ppt-1C_C":"400168.5869","40ppt4C_A":"2033722.511","40ppt4C_B":"1554590.616","40ppt4C_C":"1569276.562","MediaBlk_ppt32":"916151.8627","MediaBlk_ppt40":"1779650.446"},{"Metabolite":"Vitamin B2","32ppt-1C_A":"1035.992362","32ppt-1C_B":"1018.556749","32ppt-1C_C":"1199.671822","32ppt4C_A":"2405.964454","32ppt4C_B":"1301.730488","32ppt4C_C":"3478.30864","40ppt-1C_A":"1076.829302","40ppt-1C_B":"1027.680963","40ppt-1C_C":"1079.29212","40ppt4C_A":"3809.456946","40ppt4C_B":"3076.337645","40ppt4C_C":"1879.668219","MediaBlk_ppt32":"33242.1693","MediaBlk_ppt40":"27384.67206"},{"Metabolite":"Xanthine","32ppt-1C_A":"22840.39346","32ppt-1C_B":"19561.71665","32ppt-1C_C":"14437.72612","32ppt4C_A":"22620.34747","32ppt4C_B":"17909.1042","32ppt4C_C":"31033.52285","40ppt-1C_A":"13780.49208","40ppt-1C_B":"16385.8382","40ppt-1C_C":"19801.63679","40ppt4C_A":"42899.09936","40ppt4C_B":"35594.81178","40ppt4C_C":"32598.93189","MediaBlk_ppt32":"133250.1629","MediaBlk_ppt40":"124755.75"}],

"Metabolites":[{"Metabolite":"Aminobenzoic Acid","quantitated m/z":"138.055503","KEGGNAME":"4-Aminobenzoate; ABEE; 4-Aminobenzoic acid; p-Aminobenzoate","CHEBI":"CHEBI:30753","KEGG ID":"C00568","MS_method":"RP_TQS_Pos"},{"Metabolite":"Carotene","quantitated m/z":"536.4382","KEGGNAME":"beta-Carotene; all-trans-beta-Carotene","CHEBI":"CHEBI:17579","KEGG ID":"C02094","MS_method":"RP_TQS_Pos"},{"Metabolite":"Coenzyme B12","quantitated m/z":"790.3367","KEGGNAME":"Cobamide coenzyme; Adenosylcobalamin; Adenosylcob(III)alamin; Deoxyadenosylcobalamin; Cobamamide; Vitamin B12 coenzyme; 5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide; (5'-Deoxy-5'-adenosyl)cobamide coenzyme; (5,6-Dimethylbenzimidazolyl)cobamide coenzyme; alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme; 5'-Deoxy-5'-adenosylcobalamin; 5'-Deoxy-5'-adenosyl vitamin B12; 5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamide; 5,6-Dimethylbenzimidazolyl-Co-5'-deoxy-5'-adenosylcobamide; Calomide; Cobalamin coenzyme; Coenzyme B12; DMBC coenzyme; Dibencozide; Funacomide","CHEBI":"CHEBI:18408","KEGG ID":"C00194","MS_method":"RP_TQS_Pos"},{"Metabolite":"Cyano B12","quantitated m/z":"678.2894","KEGGNAME":"Cyanocobalamin; Cyanocob(III)alamin; Dicopac; Vitamin B12 complex","CHEBI":"CHEBI:17439","KEGG ID":"C02823","MS_method":"RP_TQS_Pos"},{"Metabolite":"Hydroxo B12","quantitated m/z":"664.7861","KEGGNAME":"Hydroxocobalamin; Vitamin B12a; Hydroxycobalamin; Hydroxycob(lll)alamin","CHEBI":"CHEBI:27786","KEGG ID":"C08230","MS_method":"RP_TQS_Pos"},{"Metabolite":"Kynurenine","quantitated m/z":"209.092618","KEGGNAME":"L-Kynurenine; 3-Anthraniloyl-L-alanine","CHEBI":"CHEBI:16946","KEGG ID":"C00328","MS_method":"RP_TQS_Pos"},{"Metabolite":"Methyl B12","quantitated m/z":"672.8011","KEGGNAME":"Methylcobalamin; Methylcob(III)alamin","CHEBI":"CHEBI:28115","KEGG ID":"C06453","MS_method":"RP_TQS_Pos"},{"Metabolite":"Methylthioadenosine","quantitated m/z":"298.097387","KEGGNAME":"5'-Methylthioadenosine; Methylthioadenosine; S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; 5'-Deoxy-5'-(methylthio)adenosine; Thiomethyladenosine; MTA","CHEBI":"CHEBI:17509","KEGG ID":"C00170","MS_method":"RP_TQS_Pos"},{"Metabolite":"Phenylacetic Acid","quantitated m/z":"137.060254","KEGGNAME":"Phenylacetic acid; Benzylformic acid; Phenylacetate; Benzeneacetic acid","CHEBI":"CHEBI:30745","KEGG ID":"C07086","MS_method":"RP_TQS_Pos"},{"Metabolite":"Phenylalanine","quantitated m/z":"166.086804","KEGGNAME":"L-Phenylalanine; (S)-alpha-Amino-beta-phenylpropionic acid","CHEBI":"CHEBI:17295","KEGG ID":"C00079","MS_method":"RP_TQS_Pos"},{"Metabolite":"Pyridoxal","quantitated m/z":"168.066069","KEGGNAME":"Pyridoxal","CHEBI":"CHEBI:17310","KEGG ID":"C00250","MS_method":"RP_TQS_Pos"},{"Metabolite":"Pyridoxal Phosphate","quantitated m/z":"248.032402","KEGGNAME":"Pyridoxal phosphate; Pyridoxal 5-phosphate; Pyridoxal 5'-phosphate; PLP","CHEBI":"CHEBI:18405","KEGG ID":"C00018","MS_method":"RP_TQS_Pos"},{"Metabolite":"Thiamine monophosphate","quantitated m/z":"345.078641","KEGGNAME":"Thiamin monophosphate; Thiamine monophosphate; Thiamin phosphate; Thiamine phosphate; TMP","CHEBI":"CHEBI:9533","KEGG ID":"C01081","MS_method":"RP_TQS_Pos"},{"Metabolite":"Tocopherol (Vit E)","quantitated m/z":"431.388905","KEGGNAME":"alpha-Tocopherol; Vitamin E","CHEBI":"CHEBI:22470","KEGG ID":"C02477","MS_method":"RP_TQS_Pos"},{"Metabolite":"Tryptophan","quantitated m/z":"205.097703","KEGGNAME":"L-Tryptophan; Tryptophan; (S)-alpha-Amino-beta-(3-indolyl)-propionic acid","CHEBI":"CHEBI:16828","KEGG ID":"C00078","MS_method":"RP_TQS_Pos"},{"Metabolite":"Vitamin B2","quantitated m/z":"377.146111","KEGGNAME":"Riboflavin; Lactoflavin; 7,8-Dimethyl-10-ribitylisoalloxazine; Vitamin B2","CHEBI":"CHEBI:17015","KEGG ID":"C00255","MS_method":"RP_TQS_Pos"},{"Metabolite":"Xanthine","quantitated m/z":"153.041251","KEGGNAME":"Xanthine","CHEBI":"CHEBI:15318","KEGG ID":"C00385","MS_method":"RP_TQS_Pos"}]
}

}