{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001393","ANALYSIS_ID":"AN002323","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":"POSITIVE","MS_COMMENTS":"See protocol, data from culture samples"},

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

"Data":[{"Metabolite":"Adenine","32ppt-1C_A":"656.2235799","32ppt-1C_B":"842.8193033","32ppt-1C_C":"895.8754086","32ppt4C_A":"1613.077559","32ppt4C_B":"1640.419812","32ppt4C_C":"1623.832335","40ppt-1C_A":"517.2994652","40ppt-1C_B":"969.4688967","40ppt-1C_C":"715.075525","40ppt4C_A":"2745.885184","40ppt4C_B":"1878.157277","40ppt4C_C":"1981.238671","MediaBlk_ppt32":"15337","MediaBlk_ppt40":"33193"},{"Metabolite":"Adenosyl Homocysteine","32ppt-1C_A":"19895.22622","32ppt-1C_B":"20454.78048","32ppt-1C_C":"21312.7461","32ppt4C_A":"31987.28603","32ppt4C_B":"28839.88212","32ppt4C_C":"36229.37398","40ppt-1C_A":"18734.95117","40ppt-1C_B":"25427.83744","40ppt-1C_C":"23606.85742","40ppt4C_A":"57740","40ppt4C_B":"42362.36209","40ppt4C_C":"36937.48943","MediaBlk_ppt32":"143135","MediaBlk_ppt40":"100394"},{"Metabolite":"Adenosyl Methionine","32ppt-1C_A":"542049.5112","32ppt-1C_B":"516209.521","32ppt-1C_C":"535944.6131","32ppt4C_A":"783739.0438","32ppt4C_B":"781693.4588","32ppt4C_C":"663898.0947","40ppt-1C_A":"286338.3213","40ppt-1C_B":"465541.9718","40ppt-1C_C":"461246.3416","40ppt4C_A":"1378471.227","40ppt4C_B":"1073598.404","40ppt4C_C":"1432811.311","MediaBlk_ppt32":"481702","MediaBlk_ppt40":"199371"},{"Metabolite":"Alanine","32ppt-1C_A":"58424.19534","32ppt-1C_B":"57571.9447","32ppt-1C_C":"66974.78812","32ppt4C_A":"33549.26764","32ppt4C_B":"32969.15362","32ppt4C_C":"36444.21585","40ppt-1C_A":"46480.95841","40ppt-1C_B":"61719.8195","40ppt-1C_C":"49849.58008","40ppt4C_A":"46791.93341","40ppt4C_B":"36999.62952","40ppt4C_C":"33716.90355","MediaBlk_ppt32":"58318.66966","MediaBlk_ppt40":"212799.0712"},{"Metabolite":"Aminobutyric Acid","32ppt-1C_A":"453.4676354","32ppt-1C_B":"471.9430334","32ppt-1C_C":"739.8111151","32ppt4C_A":"1057.153819","32ppt4C_B":"1161.473477","32ppt4C_C":"1213.715841","40ppt-1C_A":"811.914671","40ppt-1C_B":"919.0170188","40ppt-1C_C":"684.0697532","40ppt4C_A":"2284.728429","40ppt4C_B":"801.1605047","40ppt4C_C":"1452.285498","MediaBlk_ppt32":"17969","MediaBlk_ppt40":"39878"},{"Metabolite":"Argininosuccinic Acid","32ppt-1C_A":"4988.75","32ppt-1C_B":"5481.108491","32ppt-1C_C":"5487.081366","32ppt4C_A":"32360.15583","32ppt4C_B":"31963.64182","32ppt4C_C":"36895.45563","40ppt-1C_A":"5724.975587","40ppt-1C_B":"7470.977113","40ppt-1C_C":"8090.690163","40ppt4C_A":"85656.16363","40ppt4C_B":"57118.00469","40ppt4C_C":"58664.96073","MediaBlk_ppt32":"77344","MediaBlk_ppt40":"26111"},{"Metabolite":"Asparagine","32ppt-1C_A":"14981.16399","32ppt-1C_B":"18456.84309","32ppt-1C_C":"20651.56279","32ppt4C_A":"30308.64249","32ppt4C_B":"29922.95195","32ppt4C_C":"25687.25898","40ppt-1C_A":"17852.19247","40ppt-1C_B":"20476.93069","40ppt-1C_C":"15642.16952","40ppt4C_A":"70341.5554","40ppt4C_B":"57160.538","40ppt4C_C":"74424.51349","MediaBlk_ppt32":"157382.4016","MediaBlk_ppt40":"95519.81423"},{"Metabolite":"Aspartic 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2-(Nomega-L-Arginino)succinate; L-Argininosuccinate; L-Argininosuccinic acid; L-Arginosuccinic acid","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C03406"},{"Metabolite":"Asparagine","quantitated m/z":"133.061318","CHEBI":"CHEBI:17196","KEGGNAME":"L-Asparagine; 2-Aminosuccinamic acid","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00152"},{"Metabolite":"Aspartic acid","quantitated m/z":"134.045334","CHEBI":"CHEBI:17053","KEGGNAME":"L-Aspartate; L-Aspartic acid; 2-Aminosuccinic acid; L-Asp","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00049"},{"Metabolite":"Carnitine","quantitated m/z":"162.113019","CHEBI":"CHEBI:17126","KEGGNAME":"Carnitine; gamma-Trimethyl-hydroxybutyrobetaine; 3-Hydroxy-4-trimethylammoniobutanoate","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00487"},{"Metabolite":"Choline","quantitated m/z":"104.107539","CHEBI":"CHEBI:15354","KEGGNAME":"Choline; Bilineurine","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00114"},{"Metabolite":"Citrulline","quantitated m/z":"176.103517","CHEBI":"CHEBI:16349","KEGGNAME":"L-Citrulline; 2-Amino-5-ureidovaleric acid; Citrulline","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00327"},{"Metabolite":"Cystine","quantitated m/z":"241.031677","CHEBI":"CHEBI:16283","KEGGNAME":"L-Cystine; L-Dicysteine; L-alpha-Diamino-beta-dithiolactic acid","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00491"},{"Metabolite":"Dimethyl Glycine","quantitated m/z":"104.071154","CHEBI":"CHEBI:17724","KEGGNAME":"N,N-Dimethylglycine; Dimethylglycine","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C01026"},{"Metabolite":"Glucosylglycerol","quantitated m/z":"255.107995","CHEBI":"CHEBI:82766","KEGGNAME":"2-O-(alpha-D-Glucopyranosyl)glycerol; 2-O-alpha-D-Glucosylglycerol","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C11546"},{"Metabolite":"Glutathione","quantitated m/z":"308.091634","CHEBI":"CHEBI:16856","KEGGNAME":"Glutathione; 5-L-Glutamyl-L-cysteinylglycine; N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine; gamma-L-Glutamyl-L-cysteinyl-glycine; GSH; Reduced glutathione","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00051"},{"Metabolite":"Glutathione Disulfide","quantitated m/z":"613.159793","CHEBI":"CHEBI:17858","KEGGNAME":"Glutathione disulfide; GSSG; Oxiglutatione; Oxidized glutathione","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00127"},{"Metabolite":"Guanine","quantitated m/z":"152.057235","CHEBI":"CHEBI:16235","KEGGNAME":"Guanine; 2-Amino-6-hydroxypurine","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00242"},{"Metabolite":"Guanosine","quantitated m/z":"284.099495","CHEBI":"CHEBI:16750","KEGGNAME":"Guanosine","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00387"},{"Metabolite":"Histidine","quantitated m/z":"156.077302","CHEBI":"CHEBI:15971","KEGGNAME":"L-Histidine; (S)-alpha-Amino-1H-imidazole-4-propionic acid","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00135"},{"Metabolite":"Homarine","quantitated m/z":"138.055503","CHEBI":"CHEBI:69061","KEGGNAME":"","MS_method":"HILIC_TQS_Pos","KEGG_ID":""},{"Metabolite":"Homoserine","quantitated m/z":"120.066069","CHEBI":"CHEBI:15699","KEGGNAME":"L-Homoserine; 2-Amino-4-hydroxybutyric acid","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00263"},{"Metabolite":"Hypotaurine","quantitated m/z":"110.027576","CHEBI":"CHEBI:16668","KEGGNAME":"Hypotaurine; 2-Aminoethanesulfinic acid","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00519"},{"Metabolite":"Isoleucine","quantitated m/z":"132.102454","CHEBI":"CHEBI:17191","KEGGNAME":"L-Isoleucine; 2-Amino-3-methylvaleric acid","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00407"},{"Metabolite":"Leucine","quantitated m/z":"132.102454","CHEBI":"CHEBI:15603","KEGGNAME":"L-Leucine; 2-Amino-4-methylvaleric acid; (2S)-alpha-2-Amino-4-methylvaleric acid; (2S)-alpha-Leucine","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00123"},{"Metabolite":"Lysine","quantitated m/z":"147.113353","CHEBI":"CHEBI:18019","KEGGNAME":"L-Lysine; Lysine acid; 2,6-Diaminohexanoic acid","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00047"},{"Metabolite":"Methionine","quantitated m/z":"150.058876","CHEBI":"CHEBI:16811","KEGGNAME":"L-Methionine; Methionine; L-2-Amino-4methylthiobutyric acid","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00073"},{"Metabolite":"Methionine Sulfoxide","quantitated m/z":"166.053791","CHEBI":"CHEBI:17016","KEGGNAME":"L-Methionine S-oxide","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C02989"},{"Metabolite":"N-Acetyl-Lysine","quantitated m/z":"189.123918","CHEBI":"CHEBI:17752","KEGGNAME":"N6-Acetyl-L-lysine","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C02727"},{"Metabolite":"Ornithine","quantitated m/z":"133.097703","CHEBI":"CHEBI:15729","KEGGNAME":"L-Ornithine; (S)-2,5-Diaminovaleric acid; (S)-2,5-Diaminopentanoic acid; (S)-2,5-Diaminopentanoate","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00077"},{"Metabolite":"Sarcosine","quantitated m/z":"90.055504","CHEBI":"CHEBI:15611","KEGGNAME":"Sarcosine; N-Methylglycine","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00213"},{"Metabolite":"Serine","quantitated m/z":"106.050419","CHEBI":"CHEBI:17115","KEGGNAME":"L-Serine; L-2-Amino-3-hydroxypropionic acid; L-3-Hydroxy-alanine; Serine","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00065"},{"Metabolite":"Thiamine pyrophosphate","quantitated m/z":"425.044974","CHEBI":"CHEBI:9532","KEGGNAME":"Thiamin diphosphate; Thiamine diphosphate; Thiamin pyrophosphate; TPP; ThPP","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00068"},{"Metabolite":"Threonine","quantitated m/z":"120.066069","CHEBI":"CHEBI:16857","KEGGNAME":"L-Threonine; 2-Amino-3-hydroxybutyric acid","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00188"},{"Metabolite":"trans Hydroxyl proline","quantitated m/z":"132.066069","CHEBI":"CHEBI:18095","KEGGNAME":"Hydroxyproline; L-Hydroxyproline; trans-4-Hydroxy-L-proline","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C01157"},{"Metabolite":"Trigonelline","quantitated m/z":"138.055503","CHEBI":"CHEBI:18123","KEGGNAME":"N-Methylnicotinate; Trigonelline; Trigenelline; 1-Methylpyridinio-3-carboxylate; Betaine nicotinate; Caffearin; Gynesine","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C01004"},{"Metabolite":"Tyrosine","quantitated m/z":"182.081719","CHEBI":"CHEBI:17895","KEGGNAME":"L-Tyrosine; (S)-3-(p-Hydroxyphenyl)alanine; (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid; Tyrosine","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00082"},{"Metabolite":"Valine","quantitated m/z":"118.086804","CHEBI":"CHEBI:16414","KEGGNAME":"L-Valine; 2-Amino-3-methylbutyric acid","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00183"},{"Metabolite":"Vitamin B3","quantitated m/z":"124.039854","CHEBI":"CHEBI:15940","KEGGNAME":"Nicotinate; Nicotinic acid; Niacin; 3-Pyridinecarboxylic acid","MS_method":"HILIC_TQS_Pos","KEGG_ID":"C00253"}]
}

}