{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001393","ANALYSIS_ID":"AN002326","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":"HILIC","INSTRUMENT_NAME":"Waters Acquity I-Class","COLUMN_NAME":"SeQuant ZIC- pHILIC (150 x 2.1mm, 5um)"},

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

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

"MS_METABOLITE_DATA":{
"Units":"Normalized Peak Area Per L Seawater",

"Data":[{"Metabolite":"Aconitic Acid","ASWFilterBlk_1":"53663.33333","ASWFilterBlk_2":"247793.3333","ASWFilterBlk_3":"40096.66667","S2C_4":"1582582.353","S2C_5":"707228","S2C_6":"872150"},{"Metabolite":"AMP","ASWFilterBlk_1":"649.0395097","ASWFilterBlk_2":"12214.81713","ASWFilterBlk_3":"356.153887","S2C_4":"10575702.86","S2C_5":"3986108.12","S2C_6":"8996874.415"},{"Metabolite":"cGMP","ASWFilterBlk_1":"1330","ASWFilterBlk_2":"1516.666667","ASWFilterBlk_3":"0","S2C_4":"9298111.765","S2C_5":"2089324","S2C_6":"3304425"},{"Metabolite":"Citric Acid","ASWFilterBlk_1":"307740","ASWFilterBlk_2":"149476.6667","ASWFilterBlk_3":"159876.6667","S2C_4":"303084494.1","S2C_5":"75066672","S2C_6":"165274690"},{"Metabolite":"Cysteic Acid","ASWFilterBlk_1":"0","ASWFilterBlk_2":"64843.2197","ASWFilterBlk_3":"119986.5772","S2C_4":"227396380.5","S2C_5":"106078079","S2C_6":"188423621.6"},{"Metabolite":"FAD","ASWFilterBlk_1":"415.0323577","ASWFilterBlk_2":"0","ASWFilterBlk_3":"968.2188213","S2C_4":"3110957.028","S2C_5":"1879630.928","S2C_6":"4741567.534"},{"Metabolite":"Fructose 6 phosphate","ASWFilterBlk_1":"269.3897392","ASWFilterBlk_2":"2455.433073","ASWFilterBlk_3":"894.729567","S2C_4":"19567764.94","S2C_5":"5627290.68","S2C_6":"10804092.26"},{"Metabolite":"Fumaric Acid","ASWFilterBlk_1":"592306.6667","ASWFilterBlk_2":"270380","ASWFilterBlk_3":"197056.6667","S2C_4":"3530358.824","S2C_5":"2017908","S2C_6":"1462690"},{"Metabolite":"Gluconic Acid","ASWFilterBlk_1":"686.6666667","ASWFilterBlk_2":"3376.666667","ASWFilterBlk_3":"2433.333333","S2C_4":"346732658.8","S2C_5":"47625764","S2C_6":"143958040"},{"Metabolite":"Glucose 1 phosphate","ASWFilterBlk_1":"699476.6667","ASWFilterBlk_2":"874626.6667","ASWFilterBlk_3":"1846750","S2C_4":"20957341.18","S2C_5":"8666152","S2C_6":"15520475"},{"Metabolite":"Glucose 6 phosphate","ASWFilterBlk_1":"0","ASWFilterBlk_2":"0","ASWFilterBlk_3":"0","S2C_4":"13168800","S2C_5":"10228916","S2C_6":"12462165"},{"Metabolite":"glycerol 3 phosphate","ASWFilterBlk_1":"31046.66667","ASWFilterBlk_2":"46440","ASWFilterBlk_3":"11843.33333","S2C_4":"101087247.1","S2C_5":"30548668","S2C_6":"48739995"},{"Metabolite":"GMP","ASWFilterBlk_1":"0","ASWFilterBlk_2":"1487.756422","ASWFilterBlk_3":"0","S2C_4":"1043450.102","S2C_5":"322542.9677","S2C_6":"713798.2255"},{"Metabolite":"Isethionic Acid","ASWFilterBlk_1":"1077666.677","ASWFilterBlk_2":"921674.634","ASWFilterBlk_3":"1171212.44","S2C_4":"1126643309","S2C_5":"530636346","S2C_6":"676954248.5"},{"Metabolite":"Ketoglutaric Acid","ASWFilterBlk_1":"281442.7951","ASWFilterBlk_2":"319994.4891","ASWFilterBlk_3":"472811.441","S2C_4":"80668690.47","S2C_5":"24854641.82","S2C_6":"85886503.95"},{"Metabolite":"Malic Acid","ASWFilterBlk_1":"20667356.67","ASWFilterBlk_2":"17203743.33","ASWFilterBlk_3":"4504126.667","S2C_4":"65345511.76","S2C_5":"28582968","S2C_6":"35290390"},{"Metabolite":"Methyl 3-methylthiopropionate","ASWFilterBlk_1":"1147063.333","ASWFilterBlk_2":"623596.6667","ASWFilterBlk_3":"542650","S2C_4":"58050358.82","S2C_5":"21413920","S2C_6":"30161790"},{"Metabolite":"Riboflavin Monophosphate","ASWFilterBlk_1":"18336.66667","ASWFilterBlk_2":"5910","ASWFilterBlk_3":"1500","S2C_4":"1316235.294","S2C_5":"415848","S2C_6":"1191445"},{"Metabolite":"Ribose 5 phosphate","ASWFilterBlk_1":"3380.999633","ASWFilterBlk_2":"7157.516153","ASWFilterBlk_3":"1516.179339","S2C_4":"7952726.382","S2C_5":"3512278.582","S2C_6":"4698938.932"},{"Metabolite":"Shikimic Acid","ASWFilterBlk_1":"450","ASWFilterBlk_2":"3306.666667","ASWFilterBlk_3":"3030","S2C_4":"3080217.647","S2C_5":"955016","S2C_6":"1905890"},{"Metabolite":"Succinic Acid","ASWFilterBlk_1":"1056372.527","ASWFilterBlk_2":"3079204.602","ASWFilterBlk_3":"1798229.274","S2C_4":"16723476.62","S2C_5":"4484869.492","S2C_6":"10109379.19"},{"Metabolite":"Sucrose","ASWFilterBlk_1":"340203.3333","ASWFilterBlk_2":"451120","ASWFilterBlk_3":"222390","S2C_4":"3576217.647","S2C_5":"1142912","S2C_6":"676680"},{"Metabolite":"Sulfolactic acid","ASWFilterBlk_1":"273446.3899","ASWFilterBlk_2":"240418.9364","ASWFilterBlk_3":"652646.4563","S2C_4":"4301647.05","S2C_5":"1732920.55","S2C_6":"2375818.183"},{"Metabolite":"Taurine","ASWFilterBlk_1":"20203.28422","ASWFilterBlk_2":"40779.1134","ASWFilterBlk_3":"8409.05876","S2C_4":"350729130.1","S2C_5":"116879846","S2C_6":"127529179.4"},{"Metabolite":"Thymine","ASWFilterBlk_1":"7503.333333","ASWFilterBlk_2":"5030","ASWFilterBlk_3":"2656.666667","S2C_4":"683711.7647","S2C_5":"302604","S2C_6":"146780"},{"Metabolite":"Trehalose","ASWFilterBlk_1":"360","ASWFilterBlk_2":"823.3333333","ASWFilterBlk_3":"6660","S2C_4":"2262347.059","S2C_5":"585272","S2C_6":"1054310"},{"Metabolite":"UDP-glucosamine","ASWFilterBlk_1":"0","ASWFilterBlk_2":"1320","ASWFilterBlk_3":"343.3333333","S2C_4":"5252564.706","S2C_5":"1918300","S2C_6":"3642725"},{"Metabolite":"UDP-glucose","ASWFilterBlk_1":"706.6666667","ASWFilterBlk_2":"0","ASWFilterBlk_3":"0","S2C_4":"15405482.35","S2C_5":"10595908","S2C_6":"18883040"},{"Metabolite":"Uridine","ASWFilterBlk_1":"2276.666667","ASWFilterBlk_2":"1710","ASWFilterBlk_3":"1450","S2C_4":"25839664.71","S2C_5":"14832016","S2C_6":"19259420"}],

"Metabolites":[{"Metabolite":"Aconitic Acid","quantitated m/z":"173.008615","KEGGNAME":"cis-Aconitate; cis-Aconitic acid","CHEBI":"CHEBI:32805","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00417"},{"Metabolite":"AMP","quantitated m/z":"346.055262","KEGGNAME":"AMP; Adenosine 5'-monophosphate; Adenylic acid; Adenylate; 5'-AMP; 5'-Adenylic acid; 5'-Adenosine monophosphate; Adenosine 5'-phosphate","CHEBI":"CHEBI:16027","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00020"},{"Metabolite":"cGMP","quantitated m/z":"344.039613","KEGGNAME":"3',5'-Cyclic GMP; Guanosine 3',5'-cyclic monophosphate; Guanosine 3',5'-cyclic phosphate; Cyclic GMP; cGMP","CHEBI":"CHEBI:16356","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00942"},{"Metabolite":"Citric Acid","quantitated m/z":"191.01918","KEGGNAME":"Citrate; Citric acid; 2-Hydroxy-1,2,3-propanetricarboxylic acid; 2-Hydroxytricarballylic acid","CHEBI":"CHEBI:30769","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00158"},{"Metabolite":"Cysteic Acid","quantitated m/z":"167.996671","KEGGNAME":"L-Cysteate; L-Cysteic acid; 3-Sulfoalanine; 2-Amino-3-sulfopropionic acid","CHEBI":"CHEBI:17285","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00506"},{"Metabolite":"FAD","quantitated m/z":"784.149317","KEGGNAME":"F.D  Flavin adenine dinucleotide","CHEBI":"CHEBI:16238","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00016"},{"Metabolite":"Fructose 6 phosphate","quantitated m/z":"259.021897","KEGGNAME":"D-Fructose 6-phosphate; D-Fructose 6-phosphoric acid; Neuberg ester","CHEBI":"CHEBI:15946","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00085"},{"Metabolite":"Fumaric Acid","quantitated m/z":"115.003135","KEGGNAME":"Fumarate; Fumaric acid; trans-Butenedioic acid","CHEBI":"CHEBI:18012","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00122"},{"Metabolite":"Gluconic Acid","quantitated m/z":"195.05048","KEGGNAME":"D-Gluconic acid; D-Gluconate; D-gluco-Hexonic acid","CHEBI":"CHEBI:33198","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00257"},{"Metabolite":"Glucose 1 phosphate","quantitated m/z":"259.021897","KEGGNAME":"D-Glucose 1-phosphate; alpha-D-Glucose 1-phosphate; Cori ester; D-Glucose alpha-1-phosphate","CHEBI":"CHEBI:29042","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00103"},{"Metabolite":"Glucose 6 phosphate","quantitated m/z":"259.021897","KEGGNAME":"D-Glucose 6-phosphate; Glucose 6-phosphate; Robison ester","CHEBI":"CHEBI:17665","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00092"},{"Metabolite":"glycerol 3 phosphate","quantitated m/z":"171.005853","KEGGNAME":"sn-Glycerol 3-phosphate; Glycerophosphoric acid; D-Glycerol 1-phosphate","CHEBI":"CHEBI:15978","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00093"},{"Metabolite":"GMP","quantitated m/z":"362.050178","KEGGNAME":"GMP; Guanosine 5'-phosphate; Guanosine monophosphate; Guanosine 5'-monophosphate; Guanylic acid","CHEBI":"CHEBI:17345","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00144"},{"Metabolite":"Isethionic Acid","quantitated m/z":"124.990857","KEGGNAME":"2-Hydroxyethanesulfonate; 2-Hydroxyethanesulfonic acid; 2-Hydroxyethane-1-sulfonic acid; Isethionic acid; Isethionate","CHEBI":"CHEBI:1157","MS_method":"HILIC_TQS_Neg","KEGG ID":"C05123"},{"Metabolite":"Ketoglutaric Acid","quantitated m/z":"145.0137","KEGGNAME":"2-Oxoglutarate; Oxoglutaric acid; 2-Ketoglutaric acid; alpha-Ketoglutaric acid","CHEBI":"CHEBI:30915","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00026"},{"Metabolite":"Malic Acid","quantitated m/z":"133.0137","KEGGNAME":"(S)-Malate; L-Malate; L-Apple acid; L-Malic acid; L-2-Hydroxybutanedioic acid; Malate; Malic acid","CHEBI":"CHEBI:6650","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00149"},{"Metabolite":"Methyl 3-methylthiopropionate","quantitated m/z":"133.032327","KEGGNAME":"","CHEBI":"","MS_method":"HILIC_TQS_Neg","KEGG ID":""},{"Metabolite":"Riboflavin Monophosphate","quantitated m/z":"455.096794","KEGGNAME":"FMN; Riboflavin-5-phosphate; Flavin mononucleotide","CHEBI":"CHEBI:17621","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00061"},{"Metabolite":"Ribose 5 phosphate","quantitated m/z":"229.011333","KEGGNAME":"D-Ribose 5-phosphate; Ribose 5-phosphate","CHEBI":"CHEBI:17797","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00117"},{"Metabolite":"Shikimic Acid","quantitated m/z":"173.045","KEGGNAME":"Shikimate; Shikimic acid; 3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid","CHEBI":"CHEBI:16119","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00493"},{"Metabolite":"Succinic Acid","quantitated m/z":"117.018785","KEGGNAME":"Succinate; Succinic acid; Butanedionic acid; Ethylenesuccinic acid","CHEBI":"CHEBI:15741","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00042"},{"Metabolite":"Sucrose","quantitated m/z":"341.10839","KEGGNAME":"Sucrose; Cane sugar; Saccharose; 1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside","CHEBI":"CHEBI:17992","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00089"},{"Metabolite":"Sulfolactic acid","quantitated m/z":"168.980687","KEGGNAME":"3-Sulfolactate","CHEBI":"CHEBI:50519","MS_method":"HILIC_TQS_Neg","KEGG ID":"C16069"},{"Metabolite":"Taurine","quantitated m/z":"124.006841","KEGGNAME":"Taurine; 2-Aminoethanesulfonic acid; Aminoethylsulfonic acid","CHEBI":"CHEBI:15891","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00245"},{"Metabolite":"Thymine","quantitated m/z":"127.050753","KEGGNAME":"Thymine; 5-Methyluracil","CHEBI":"CHEBI:17821","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00178"},{"Metabolite":"Trehalose","quantitated m/z":"341.10839","KEGGNAME":"alpha,alpha-Trehalose; alpha,alpha'-Trehalose; Trehalose","CHEBI":"CHEBI:16551","MS_method":"HILIC_TQS_Neg","KEGG ID":"C01083"},{"Metabolite":"UDP-glucosamine","quantitated m/z":"606.073753","KEGGNAME":"UDP-N-acetyl-alpha-D-glucosamine; UDP-N-acetyl-D-glucosamine; UDP-N-acetylglucosamine","CHEBI":"CHEBI:16264","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00043"},{"Metabolite":"UDP-glucose","quantitated m/z":"565.047204","KEGGNAME":"UDP-glucose; UDPglucose; UDP-D-glucose; Uridine diphosphate glucose; UDP-alpha-D-glucose","CHEBI":"CHEBI:18066","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00029"},{"Metabolite":"Uridine","quantitated m/z":"243.061713","KEGGNAME":"Uridine","CHEBI":"CHEBI:16704","MS_method":"HILIC_TQS_Neg","KEGG ID":"C00299"}]
}

}