{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001180","ANALYSIS_ID":"AN001958","VERSION":"1","CREATED_ON":"May 8, 2019, 9:50 am"},

"PROJECT":{"PROJECT_TITLE":"Metabolome Analysis of Synechococcus elongatus PCC 11802","PROJECT_TYPE":"Metabolomics","PROJECT_SUMMARY":"Metabolomics Analysis of a novel freshwater cyanobacterium, Synechococcus elongatus PCC 11802 isolated by us from Powai Lake, Mumbai, India. PCC 11802 cells were grown under ambient and 1% CO2 conditions and metabolomics data was collected in three biological replicates and two technical replicates (n=6). The study aims to find metabolomics changes in this cyanobacterium at elevated CO2 levels.","INSTITUTE":"Indian Institute of Technology-Bombay","DEPARTMENT":"Department of Chemical Engineering","LABORATORY":"Biosystems Engineering Lab","LAST_NAME":"Wangikar","FIRST_NAME":"Pramod","ADDRESS":"Room No. 136, Biosystems Engineering Laboratory, Mumbai, Maharashtra, 400076, India","EMAIL":"wangikar@iitb.ac.in","PHONE":"2225764215","FUNDING_SOURCE":"DBT-PAN IIT Center for Bioenergy (Grant No: BT/EB/PAN IIT/2012)"},

"STUDY":{"STUDY_TITLE":"Metabolome Profiling of Synechococcus elogatus PCC 11802","STUDY_TYPE":"Quantitative Metabolomics","STUDY_SUMMARY":"Metabolomics Analysis of a novel freshwater cyanobacterium, Synechococcus elongatus PCC 11802 isolated by us from Powai Lake, Mumbai, India. PCC 11802 cells were grown under ambient and 1% CO2 conditions and metabolomics data was collected in three biological replicates and two technical replicates (n=6). The study aims to find metabolomics changes in this cyanobacterium at elevated CO2 levels.","INSTITUTE":"Indian Institute of Technology Bombay","DEPARTMENT":"Department of Chemical Engineering","LABORATORY":"Biosystems Engineering Lab","LAST_NAME":"Wangikar","FIRST_NAME":"Pramod P","ADDRESS":"Powai","EMAIL":"wangikar@iitb.ac.in","PHONE":"+91 (22) 2576 7232"},

"SUBJECT":{"SUBJECT_TYPE":"Bacteria","SUBJECT_SPECIES":"Synechococcus elongatus PCC 11802","TAXONOMY_ID":"1131"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"PCC 11802 AMBIENT CO2 R1",
"Factors":{"Conditions":"Ambient CO2"}
},
{
"Subject ID":"-",
"Sample ID":"PCC 11802 AMBIENT CO2 R2",
"Factors":{"Conditions":"Ambient CO2"}
},
{
"Subject ID":"-",
"Sample ID":"PCC 11802 AMBIENT CO2 R3",
"Factors":{"Conditions":"Ambient CO2"}
},
{
"Subject ID":"-",
"Sample ID":"PCC 11802 1 PERCENT CO2 R1",
"Factors":{"Conditions":"1% CO2"}
},
{
"Subject ID":"-",
"Sample ID":"PCC 11802 1 PERCENT CO2 R2",
"Factors":{"Conditions":"1% CO2"}
},
{
"Subject ID":"-",
"Sample ID":"PCC 11802 1 PERCENT CO2 R3",
"Factors":{"Conditions":"1% CO2"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"The PCC 11802 was grown under ambient and 1% CO2 conditions in triplicates in shake flasks at 200 uE light intensity, 38 degrees C temperature, 120 rpm. The samples were collected in exponential phase (OD730 = 0.6).The metabolites were extracted using methanol-chloroform-water method as described in Metabolite Extraction Protocol file. The samples were stored in a -80 degrees C deep freezer until analyzed using LCMS.","SAMPLE_TYPE":"Cultured cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"The metabolites were extracted using a methanol-chloroform-water method described in the Metabolite Extraction file of the collection data."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"The metabolite extracts of different collected samples were reconstituted in 100 μL of 50/50 methanol-water mixture. An equal amount of fully 13C-labeled biomass extract from cyanobacterium Synechococcus elongatus PCC 11801 was added as internal standard. The mixture is vortexed. The samples are filtered through syringe filters. Injection volume was 6 uL."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Shimadzu 20AD","COLUMN_NAME":"Phenomenex Synergi Hydro RP 100 A (100 x 2mm, 2.5um)","FLOW_GRADIENT":"0% B (0 min), 0% B (2min), 35% B (8 min), 35% B (10.5 min), 90% B (15.50 min), 90% B (20.5 min) and 0% B (22 min)","FLOW_RATE":"0.3 mL/minute","SOLVENT_A":"10 mM tributylamine + 15mM acetic acid in water","SOLVENT_B":"100% Methanol"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"Biosystems Engineering Lab","OPERATOR_NAME":"Damini Jaiswal","SOFTWARE_VERSION":"Analyst"},

"MS":{"INSTRUMENT_NAME":"ABI Sciex 5600+ TripleTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Data Acquisition was done using IDA method with MS/MS trigerred for top 10 abundant precursor ions. Cycle time = 1s","COLLISION_ENERGY":"-30","ION_SOURCE_TEMPERATURE":"450"},

"MS_METABOLITE_DATA":{
"Units":"Area Ratio",

"Data":[{"Metabolite":"3-phosphoglyceric acid","PCC 11802 AMBIENT CO2 R1":"0.8134","PCC 11802 AMBIENT CO2 R2":"0.9358","PCC 11802 AMBIENT CO2 R3":"0.9137","PCC 11802 1 PERCENT CO2 R1":"1.702","PCC 11802 1 PERCENT CO2 R2":"0.8486","PCC 11802 1 PERCENT CO2 R3":"1.387"},{"Metabolite":"Fructose 1,6 bisphosphate","PCC 11802 AMBIENT CO2 R1":"0.7992","PCC 11802 AMBIENT CO2 R2":"0.7365","PCC 11802 AMBIENT CO2 R3":"0.7609","PCC 11802 1 PERCENT CO2 R1":"2.438","PCC 11802 1 PERCENT CO2 R2":"1.476","PCC 11802 1 PERCENT CO2 R3":"2.105"},{"Metabolite":"Fructose-6-phosphate","PCC 11802 AMBIENT CO2 R1":"0.3863","PCC 11802 AMBIENT CO2 R2":"0.6851","PCC 11802 AMBIENT CO2 R3":"0.7478","PCC 11802 1 PERCENT CO2 R1":"2.364","PCC 11802 1 PERCENT CO2 R2":"1.626","PCC 11802 1 PERCENT CO2 R3":"2.45"},{"Metabolite":"Glucose-6-phosphate","PCC 11802 AMBIENT CO2 R1":"0.4322","PCC 11802 AMBIENT CO2 R2":"0.5329","PCC 11802 AMBIENT CO2 R3":"0.5702","PCC 11802 1 PERCENT CO2 R1":"2.048","PCC 11802 1 PERCENT CO2 R2":"1.33","PCC 11802 1 PERCENT CO2 R3":"2.407"},{"Metabolite":"Sedoheptulose 1,7 bisphosphate","PCC 11802 AMBIENT CO2 R1":"0.01864","PCC 11802 AMBIENT CO2 R2":"0.02794","PCC 11802 AMBIENT CO2 R3":"0.006","PCC 11802 1 PERCENT CO2 R1":"0.1035","PCC 11802 1 PERCENT CO2 R2":"0.1004","PCC 11802 1 PERCENT CO2 R3":"0.1534"},{"Metabolite":"Sedoheptulose-7-phosphate","PCC 11802 AMBIENT CO2 R1":"0.5644","PCC 11802 AMBIENT CO2 R2":"0.7299","PCC 11802 AMBIENT CO2 R3":"0.7973","PCC 11802 1 PERCENT CO2 R1":"1.982","PCC 11802 1 PERCENT CO2 R2":"1.374","PCC 11802 1 PERCENT CO2 R3":"2.341"},{"Metabolite":"Ribulose 1,5 bisphosphate","PCC 11802 AMBIENT CO2 R1":"0.8297","PCC 11802 AMBIENT CO2 R2":"1.348","PCC 11802 AMBIENT CO2 R3":"1.682","PCC 11802 1 PERCENT CO2 R1":"1.249","PCC 11802 1 PERCENT CO2 R2":"0.5965","PCC 11802 1 PERCENT CO2 R3":"1.07"},{"Metabolite":"Glycerol-3-phosphate","PCC 11802 AMBIENT CO2 R1":"3.783","PCC 11802 AMBIENT CO2 R2":"4.093","PCC 11802 AMBIENT CO2 R3":"2.894","PCC 11802 1 PERCENT CO2 R1":"1.706","PCC 11802 1 PERCENT CO2 R2":"1.688","PCC 11802 1 PERCENT CO2 R3":"2.893"},{"Metabolite":"ADP-glucose","PCC 11802 AMBIENT CO2 R1":"16.72","PCC 11802 AMBIENT CO2 R2":"17.64","PCC 11802 AMBIENT CO2 R3":"17.47","PCC 11802 1 PERCENT CO2 R1":"11.7","PCC 11802 1 PERCENT CO2 R2":"12.94","PCC 11802 1 PERCENT CO2 R3":"18.9"},{"Metabolite":"UDP-glucose","PCC 11802 AMBIENT CO2 R1":"2.334","PCC 11802 AMBIENT CO2 R2":"3.762","PCC 11802 AMBIENT CO2 R3":"3.801","PCC 11802 1 PERCENT CO2 R1":"4.957","PCC 11802 1 PERCENT CO2 R2":"5.088","PCC 11802 1 PERCENT CO2 R3":"6.955"},{"Metabolite":"Phosphoenolpyruvic acid","PCC 11802 AMBIENT CO2 R1":"1.076","PCC 11802 AMBIENT CO2 R2":"1.138","PCC 11802 AMBIENT CO2 R3":"0.8846","PCC 11802 1 PERCENT CO2 R1":"1.195","PCC 11802 1 PERCENT CO2 R2":"0.5165","PCC 11802 1 PERCENT CO2 R3":"0.7199"},{"Metabolite":"Acetyl Coenzyme A","PCC 11802 AMBIENT CO2 R1":"31.34","PCC 11802 AMBIENT CO2 R2":"31.55","PCC 11802 AMBIENT CO2 R3":"28.39","PCC 11802 1 PERCENT CO2 R1":"23.59","PCC 11802 1 PERCENT CO2 R2":"23.74","PCC 11802 1 PERCENT CO2 R3":"14.08"},{"Metabolite":"Aspartic acid","PCC 11802 AMBIENT CO2 R1":"0.6391","PCC 11802 AMBIENT CO2 R2":"0.7933","PCC 11802 AMBIENT CO2 R3":"0.8224","PCC 11802 1 PERCENT CO2 R1":"2.097","PCC 11802 1 PERCENT CO2 R2":"1.102","PCC 11802 1 PERCENT CO2 R3":"1.64"},{"Metabolite":"Glutamic acid","PCC 11802 AMBIENT CO2 R1":"0.8876","PCC 11802 AMBIENT CO2 R2":"1.069","PCC 11802 AMBIENT CO2 R3":"1.14","PCC 11802 1 PERCENT CO2 R1":"1.283","PCC 11802 1 PERCENT CO2 R2":"1.147","PCC 11802 1 PERCENT CO2 R3":"1.664"},{"Metabolite":"Glutamine","PCC 11802 AMBIENT CO2 R1":"0.8171","PCC 11802 AMBIENT CO2 R2":"0.9241","PCC 11802 AMBIENT CO2 R3":"1.179","PCC 11802 1 PERCENT CO2 R1":"1.32","PCC 11802 1 PERCENT CO2 R2":"0.9202","PCC 11802 1 PERCENT CO2 R3":"1.384"},{"Metabolite":"Succinic acid","PCC 11802 AMBIENT CO2 R1":"3.053","PCC 11802 AMBIENT CO2 R2":"3.417","PCC 11802 AMBIENT CO2 R3":"3.047","PCC 11802 1 PERCENT CO2 R1":"5.766","PCC 11802 1 PERCENT CO2 R2":"4.379","PCC 11802 1 PERCENT CO2 R3":"3.238"},{"Metabolite":"Sucrose-6-phosphate","PCC 11802 AMBIENT CO2 R1":"0.2191","PCC 11802 AMBIENT CO2 R2":"0.1712","PCC 11802 AMBIENT CO2 R3":"0.3103","PCC 11802 1 PERCENT CO2 R1":"2.965","PCC 11802 1 PERCENT CO2 R2":"4.113","PCC 11802 1 PERCENT CO2 R3":"6.686"},{"Metabolite":"Sucrose","PCC 11802 AMBIENT CO2 R1":"0.2779","PCC 11802 AMBIENT CO2 R2":"0.2505","PCC 11802 AMBIENT CO2 R3":"0.5216","PCC 11802 1 PERCENT CO2 R1":"0.9409","PCC 11802 1 PERCENT CO2 R2":"1.553","PCC 11802 1 PERCENT CO2 R3":"1.914"},{"Metabolite":"ATP","PCC 11802 AMBIENT CO2 R1":"1.368","PCC 11802 AMBIENT CO2 R2":"1.277","PCC 11802 AMBIENT CO2 R3":"1.453","PCC 11802 1 PERCENT CO2 R1":"2.415","PCC 11802 1 PERCENT CO2 R2":"1.415","PCC 11802 1 PERCENT CO2 R3":"2.197"},{"Metabolite":"ADP","PCC 11802 AMBIENT CO2 R1":"1.373","PCC 11802 AMBIENT CO2 R2":"1.386","PCC 11802 AMBIENT CO2 R3":"1.433","PCC 11802 1 PERCENT CO2 R1":"2.408","PCC 11802 1 PERCENT CO2 R2":"1.381","PCC 11802 1 PERCENT CO2 R3":"2.057"},{"Metabolite":"AMP","PCC 11802 AMBIENT CO2 R1":"1.074","PCC 11802 AMBIENT CO2 R2":"1.634","PCC 11802 AMBIENT CO2 R3":"1.634","PCC 11802 1 PERCENT CO2 R1":"3.077","PCC 11802 1 PERCENT CO2 R2":"2.696","PCC 11802 1 PERCENT CO2 R3":"3.629"}],

"Metabolites":[{"Metabolite":"3-phosphoglyceric acid","quantified m/z":"184.98","KEGG ID":"C00197"},{"Metabolite":"Fructose 1,6 bisphosphate","quantified m/z":"338.96","KEGG ID":"C05378"},{"Metabolite":"Fructose-6-phosphate","quantified m/z":"259.02","KEGG ID":"C00085"},{"Metabolite":"Glucose-6-phosphate","quantified m/z":"259.02","KEGG ID":"C00668 "},{"Metabolite":"Sedoheptulose 1,7 bisphosphate","quantified m/z":"369.01","KEGG ID":"C00447"},{"Metabolite":"Sedoheptulose-7-phosphate","quantified m/z":"289.03","KEGG ID":"C05382"},{"Metabolite":"Ribulose 1,5 bisphosphate","quantified m/z":"308.97","KEGG ID":"C01182"},{"Metabolite":"Glycerol-3-phosphate","quantified m/z":"171","KEGG ID":"C00093"},{"Metabolite":"ADP-glucose","quantified m/z":"588.07","KEGG ID":"C00498"},{"Metabolite":"UDP-glucose","quantified m/z":"565.05","KEGG ID":"C00029"},{"Metabolite":"Phosphoenolpyruvic acid","quantified m/z":"166.97","KEGG ID":"C00074"},{"Metabolite":"Acetyl Coenzyme A","quantified m/z":"808.12","KEGG ID":"C00024"},{"Metabolite":"Aspartic acid","quantified m/z":"132.03","KEGG ID":"C00049"},{"Metabolite":"Glutamic acid","quantified m/z":"146.04","KEGG ID":"C00025"},{"Metabolite":"Glutamine","quantified m/z":"145.08","KEGG ID":"C00064"},{"Metabolite":"Succinic acid","quantified m/z":"117.02","KEGG ID":"C00042"},{"Metabolite":"Sucrose-6-phosphate","quantified m/z":"421.07","KEGG ID":"C16688"},{"Metabolite":"Sucrose","quantified m/z":"341.11","KEGG ID":"C00089 "},{"Metabolite":"ATP","quantified m/z":"505.98","KEGG ID":"C00002"},{"Metabolite":"ADP","quantified m/z":"426.02","KEGG ID":"C00008"},{"Metabolite":"AMP","quantified m/z":"346.05","KEGG ID":"C00020"}]
}

}