{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000119","ANALYSIS_ID":"AN000201","VERSION":"1","CREATED_ON":"2016-09-17"},

"PROJECT":{"PROJECT_TITLE":"Metabolomics analysis of multiple metabolic functions in the YjgF/YER057c/UK114 protein family","PROJECT_SUMMARY":"-","INSTITUTE":"University of California, Davis","DEPARTMENT":"Genome Center","LABORATORY":"Fiehn Laboratory","LAST_NAME":"Fiehn","FIRST_NAME":"Oliver","ADDRESS":"451 Health Sciences Drive, Davis, California 95616, USA","EMAIL":"ofiehn@ucdavis.edu","PHONE":"-","FUNDING_SOURCE":"U.S. National Science Foundation award MCB-1153413"},

"STUDY":{"STUDY_TITLE":"Metabolomics analysis of multiple metabolic functions in the YjgF/YER057c/UK114 protein family LCMS","STUDY_TYPE":"wildtype vs knock-out","STUDY_SUMMARY":"Metabolomics analysis of wild-type S. enterica, single RidA knock-out and Rid (ridA Rid2 Rid7) knock-out S.enterica cells","INSTITUTE":"University of California, Davis","DEPARTMENT":"Genome and Biomedical Sciences Facility","LABORATORY":"Fiehn Laboratory","LAST_NAME":"ElBadawi-Sidhu","FIRST_NAME":"Mona","ADDRESS":"451 Health Sciences Drive, Davis, California 95616, USA","EMAIL":"mmelbadawi@ucdavis.edu","PHONE":"-","NUM_GROUPS":"4","TOTAL_SUBJECTS":"6","STUDY_COMMENTS":"Samples were measured in poitive and negative ionization mode. MS/MS files product ion scans (MS/MS) spectra for compound identification."},

"SUBJECT":{"SUBJECT_TYPE":"Bacterial cells","SUBJECT_SPECIES":"Salmonella enterica;Escherichia coli","GENOTYPE_STRAIN":"DM14100|Salmonella enterica subsp. enterica serovar Typhimurium str. LT2|K 12 12 MG1655","SPECIES_GROUP":"Microorganism"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"MS/MS pool for identification",
"Sample ID":"041113_EcoliCells_WT_Pool_MSMS_0064",
"Factors":{"Strain":"E.coli","Genotype":"Wild-type"}
},
{
"Subject ID":"-",
"Sample ID":"041113_EcoliCells_WT_R1_0005",
"Factors":{"Strain":"E.coli","Genotype":"Wild-type"}
},
{
"Subject ID":"-",
"Sample ID":"041113_EcoliCells_WT_R2_0060",
"Factors":{"Strain":"E.coli","Genotype":"Wild-type"}
},
{
"Subject ID":"-",
"Sample ID":"041113_EcoliCells_WT_R3_0044",
"Factors":{"Strain":"E.coli","Genotype":"Wild-type"}
},
{
"Subject ID":"-",
"Sample ID":"041113_EcoliCells_WT_R4_0034",
"Factors":{"Strain":"E.coli","Genotype":"Wild-type"}
},
{
"Subject ID":"-",
"Sample ID":"041113_EcoliCells_WT_R5_0037",
"Factors":{"Strain":"E.coli","Genotype":"Wild-type"}
},
{
"Subject ID":"-",
"Sample ID":"041113_EcoliCells_WT_R6_0023",
"Factors":{"Strain":"E.coli","Genotype":"Wild-type"}
},
{
"Subject ID":"MS/MS pool for identification",
"Sample ID":"041113_EcoliCells_Yjef_Pool_MSMS_0066",
"Factors":{"Strain":"E.coli","Genotype":"?yjef Knock-out"}
},
{
"Subject ID":"-",
"Sample ID":"041113_EcoliCells_Yjef_R1_0049",
"Factors":{"Strain":"E.coli","Genotype":"?yjef Knock-out"}
},
{
"Subject ID":"-",
"Sample ID":"041113_EcoliCells_Yjef_R2_0059",
"Factors":{"Strain":"E.coli","Genotype":"?yjef Knock-out"}
},
{
"Subject ID":"-",
"Sample ID":"041113_EcoliCells_Yjef_R3_0011",
"Factors":{"Strain":"E.coli","Genotype":"?yjef Knock-out"}
},
{
"Subject ID":"-",
"Sample ID":"041113_EcoliCells_Yjef_R4_0038",
"Factors":{"Strain":"E.coli","Genotype":"?yjef Knock-out"}
},
{
"Subject ID":"-",
"Sample ID":"041113_EcoliCells_Yjef_R5_0042",
"Factors":{"Strain":"E.coli","Genotype":"?yjef Knock-out"}
},
{
"Subject ID":"-",
"Sample ID":"041113_EcoliCells_Yjef_R6_0025",
"Factors":{"Strain":"E.coli","Genotype":"?yjef Knock-out"}
},
{
"Subject ID":"MS/MS pool for identification",
"Sample ID":"041113_SentericaCells_RidAKO_Pool_MSMS_0070",
"Factors":{"Strain":"S.enterica","Genotype":"RidA Knock-out"}
},
{
"Subject ID":"-",
"Sample ID":"041213_SentericaCells_RidAKO_R1_0022",
"Factors":{"Strain":"S.enterica","Genotype":"RidA Knock-out"}
},
{
"Subject ID":"-",
"Sample ID":"041213_SentericaCells_RidAKO_R2_0047",
"Factors":{"Strain":"S.enterica","Genotype":"RidA Knock-out"}
},
{
"Subject ID":"-",
"Sample ID":"041213_SentericaCells_RidAKO_R3_0029",
"Factors":{"Strain":"S.enterica","Genotype":"RidA Knock-out"}
},
{
"Subject ID":"-",
"Sample ID":"041213_SentericaCells_RidAKO_R4_0057",
"Factors":{"Strain":"S.enterica","Genotype":"RidA Knock-out"}
},
{
"Subject ID":"-",
"Sample ID":"041213_SentericaCells_RidAKO_R5_0035",
"Factors":{"Strain":"S.enterica","Genotype":"RidA Knock-out"}
},
{
"Subject ID":"-",
"Sample ID":"041213_SentericaCells_RidAKO_R6_0055",
"Factors":{"Strain":"S.enterica","Genotype":"RidA Knock-out"}
},
{
"Subject ID":"MS/MS pool for identification",
"Sample ID":"041113_SentericaCells_WT_Pool_MSMS_0068",
"Factors":{"Strain":"S.enterica","Genotype":"Wild-type"}
},
{
"Subject ID":"-",
"Sample ID":"041213_SentericaCells_WT_R1_0048",
"Factors":{"Strain":"S.enterica","Genotype":"Wild-type"}
},
{
"Subject ID":"-",
"Sample ID":"041213_SentericaCells_WT_R2_0058",
"Factors":{"Strain":"S.enterica","Genotype":"Wild-type"}
},
{
"Subject ID":"-",
"Sample ID":"041213_SentericaCells_WT_R3_0043",
"Factors":{"Strain":"S.enterica","Genotype":"Wild-type"}
},
{
"Subject ID":"-",
"Sample ID":"041213_SentericaCells_WT_R4_0021",
"Factors":{"Strain":"S.enterica","Genotype":"Wild-type"}
},
{
"Subject ID":"-",
"Sample ID":"041213_SentericaCells_WT_R5_0019",
"Factors":{"Strain":"S.enterica","Genotype":"Wild-type"}
},
{
"Subject ID":"-",
"Sample ID":"041213_SentericaCells_WT_R6_0050",
"Factors":{"Strain":"S.enterica","Genotype":"Wild-type"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"-","SAMPLE_TYPE":"Bacterial Cells","COLLECTION_METHOD":"6 independent colonies of each cell line were grown in M9 minimal medium at 37C OD600 reached 1.5-2.0. An equivalent of 1 mL at OD 2.0 was placed into a 1.5 mL tube and spun for 15 sec. After removal of a 0.5 mL medium aliquot, remaining was removed and cell pellet was frozen in liquid nitrogen.","COLLECTION_LOCATION":"University of Florida, Gainesville","COLLECTION_VIALS":"1.5 mL eppendorf tube","STORAGE_VIALS":"1.5 mL eppendorf tube"},

"TREATMENT":{"TREATMENT_SUMMARY":"-"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"-","PROCESSING_STORAGE_CONDITIONS":"on ice","EXTRACTION_METHOD":"1.1 mL of cold, degassed extraction solvent (3:1 Methanol:Water) was added to sample. Samples were vortexed for 20 sec then placed in sonicator for 5 min, by another 20 sec vortex. Samples were placed in -20C for 30 minutes prior to down in centrifuge at 14 rcf for 5 min. The supernatant was transferred to 1.5 eppendorf tubes and evaporated in the Labconco speed vac.","EXTRACT_STORAGE":"-80C","SAMPLE_RESUSPENSION":"H20 + 5mM NH4OAc + 0.2% Acetic Acid"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Untargeted LC MS","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Agilent 1290","COLUMN_NAME":"Waters Acquity BEH Amide (150 x 2.1mm, 1.7um)","COLUMN_PRESSURE":"300 bar (max)","COLUMN_TEMPERATURE":"40 C","FLOW_GRADIENT":"0 - 4 min: 0% B; 4-12 min: linear gradient to 45% B; 12-20 min: 45% B","FLOW_RATE":"0.25 mL/min","INJECTION_TEMPERATURE":"4C","SAMPLE_INJECTION":"5 uL","SOLVENT_A":"H20 + 5mM NH4OAc + 0.2% Acetic Acid","SOLVENT_B":"9:1 Acetonitrile:H20 + 5mM NH4OAc + 0.2% Acetic Acid","OVEN_TEMPERATURE":"H20 + 5mM NH4OAc + 0.2% Acetic Acid","TIME_PROGRAM":"20 min","WEAK_WASH_SOLVENT_NAME":"50:50 Methanol:Water","WEAK_WASH_VOLUME":"15 seconds","TARGET_SAMPLE_TEMPERATURE":"Autosampler temperature 4C","RANDOMIZATION_ORDER":"Excel generated"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"Fiehn Laboratory","ACQUISITION_DATE":"41365","SOFTWARE_VERSION":"MassHunter B02","DETECTOR_TYPE":"TOF","DATA_FORMAT":".d"},

"MS":{"INSTRUMENT_NAME":"Agilent 6530 QTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","CAPILLARY_VOLTAGE":"3000","COLLISION_ENERGY":"Ramped 0.02eV/m/z + 10 eV","COLLISION_GAS":"Nitrogen","DRY_GAS_FLOW":"Nebulizer: 10 L/min  Sheath: 9 L/min","DRY_GAS_TEMP":"Nebulizer and Sheath: 350","FRAGMENT_VOLTAGE":"125","IONIZATION":"Negative","PRECURSOR_TYPE":"Intact Molecule","REAGENT_GAS":"Nitrogen","DATAFORMAT":".d","NEBULIZER":"35 psig","OCTPOLE_VOLTAGE":"750","RESOLUTION_SETTING":"Extended Dynamic Range","SCAN_RANGE_MOVERZ":"100 - 1700 m/z","SCANNING_CYCLE":"2","MS_COMMENTS":"Negative"},

"MS_METABOLITE_DATA":{
"Units":"Peak area",

"Data":[{"Metabolite":"3-Hydroxybutyric acid","041113_EcoliCells_WT_R1_0005":"1505.3478","041113_EcoliCells_WT_R2_0060":"1448.0812","041113_EcoliCells_WT_R3_0044":"2111.7317","041113_EcoliCells_WT_R4_0034":"1767.5885","041113_EcoliCells_WT_R5_0037":"1649.8912","041113_EcoliCells_WT_R6_0023":"1182.5765","041113_EcoliCells_Yjef_R1_0049":"1351.2612","041113_EcoliCells_Yjef_R2_0059":"1166.0004","041113_EcoliCells_Yjef_R3_0011":"1232.3208","041113_EcoliCells_Yjef_R4_0038":"1531.9653","041113_EcoliCells_Yjef_R5_0042":"799.8481","041113_EcoliCells_Yjef_R6_0025":"1118.1514","041213_SentericaCells_RidAKO_R1_0022":"2545.0681","041213_SentericaCells_RidAKO_R2_0047":"4051.4478","041213_SentericaCells_RidAKO_R3_0029":"3759.6841","041213_SentericaCells_RidAKO_R4_0057":"4667.6484","041213_SentericaCells_RidAKO_R5_0035":"3454.1804","041213_SentericaCells_RidAKO_R6_0055":"3111.1953","041213_SentericaCells_WT_R1_0048":"1968.0801","041213_SentericaCells_WT_R2_0058":"2586.3665","041213_SentericaCells_WT_R3_0043":"2278.1062","041213_SentericaCells_WT_R4_0021":"5338.0703","041213_SentericaCells_WT_R5_0019":"5095.7246","041213_SentericaCells_WT_R6_0050":"3994.1072"},{"Metabolite":"Acetyl-L-Leucine","041113_EcoliCells_WT_R1_0005":"40930.9062","041113_EcoliCells_WT_R2_0060":"26470.7773","041113_EcoliCells_WT_R3_0044":"34474.7422","041113_EcoliCells_WT_R4_0034":"49972.7109","041113_EcoliCells_WT_R5_0037":"43326.6680","041113_EcoliCells_WT_R6_0023":"32480.9141","041113_EcoliCells_Yjef_R1_0049":"33446.0078","041113_EcoliCells_Yjef_R2_0059":"31326.8926","041113_EcoliCells_Yjef_R3_0011":"38913.1445","041113_EcoliCells_Yjef_R4_0038":"45310.7500","041113_EcoliCells_Yjef_R5_0042":"20144.5859","041113_EcoliCells_Yjef_R6_0025":"23861.2656","041213_SentericaCells_RidAKO_R1_0022":"19745.4043","041213_SentericaCells_RidAKO_R2_0047":"24929.1074","041213_SentericaCells_RidAKO_R3_0029":"22461.8027","041213_SentericaCells_RidAKO_R4_0057":"26109.7168","041213_SentericaCells_RidAKO_R5_0035":"21252.7852","041213_SentericaCells_RidAKO_R6_0055":"23162.3672","041213_SentericaCells_WT_R1_0048":"26092.3301","041213_SentericaCells_WT_R2_0058":"28941.9082","041213_SentericaCells_WT_R3_0043":"27002.3828","041213_SentericaCells_WT_R4_0021":"32507.8965","041213_SentericaCells_WT_R5_0019":"35324.4844","041213_SentericaCells_WT_R6_0050":"25377.3867"},{"Metabolite":"Dihydroorotic acid","041113_EcoliCells_WT_R1_0005":"83310.8359","041113_EcoliCells_WT_R2_0060":"350426.9688","041113_EcoliCells_WT_R3_0044":"275892.7188","041113_EcoliCells_WT_R4_0034":"276454.1563","041113_EcoliCells_WT_R5_0037":"277649.7813","041113_EcoliCells_WT_R6_0023":"268564.4375","041113_EcoliCells_Yjef_R1_0049":"129649.9609","041113_EcoliCells_Yjef_R2_0059":"100.0000","041113_EcoliCells_Yjef_R3_0011":"95552.5000","041113_EcoliCells_Yjef_R4_0038":"147624.0781","041113_EcoliCells_Yjef_R5_0042":"103749.2266","041113_EcoliCells_Yjef_R6_0025":"162839.1719","041213_SentericaCells_RidAKO_R1_0022":"13372.3291","041213_SentericaCells_RidAKO_R2_0047":"19795.5195","041213_SentericaCells_RidAKO_R3_0029":"19618.2324","041213_SentericaCells_RidAKO_R4_0057":"26100.3984","041213_SentericaCells_RidAKO_R5_0035":"13069.9971","041213_SentericaCells_RidAKO_R6_0055":"13136.1729","041213_SentericaCells_WT_R1_0048":"100.0000","041213_SentericaCells_WT_R2_0058":"100.0000","041213_SentericaCells_WT_R3_0043":"5252.8086","041213_SentericaCells_WT_R4_0021":"100.0000","041213_SentericaCells_WT_R5_0019":"100.0000","041213_SentericaCells_WT_R6_0050":"4355.7681"},{"Metabolite":"Hexose","041113_EcoliCells_WT_R1_0005":"2265.9446","041113_EcoliCells_WT_R2_0060":"2982.3984","041113_EcoliCells_WT_R3_0044":"8575.0107","041113_EcoliCells_WT_R4_0034":"2662.0007","041113_EcoliCells_WT_R5_0037":"2358.7512","041113_EcoliCells_WT_R6_0023":"3107.3159","041113_EcoliCells_Yjef_R1_0049":"1046.6964","041113_EcoliCells_Yjef_R2_0059":"1228.0022","041113_EcoliCells_Yjef_R3_0011":"1365.4896","041113_EcoliCells_Yjef_R4_0038":"2077.6260","041113_EcoliCells_Yjef_R5_0042":"1076.0948","041113_EcoliCells_Yjef_R6_0025":"980.9168","041213_SentericaCells_RidAKO_R1_0022":"40193.1641","041213_SentericaCells_RidAKO_R2_0047":"40141.9492","041213_SentericaCells_RidAKO_R3_0029":"47449.7852","041213_SentericaCells_RidAKO_R4_0057":"47399.8867","041213_SentericaCells_RidAKO_R5_0035":"51174.8672","041213_SentericaCells_RidAKO_R6_0055":"32494.6855","041213_SentericaCells_WT_R1_0048":"18460.9922","041213_SentericaCells_WT_R2_0058":"33465.7891","041213_SentericaCells_WT_R3_0043":"30012.2500","041213_SentericaCells_WT_R4_0021":"43025.0742","041213_SentericaCells_WT_R5_0019":"50410.9766","041213_SentericaCells_WT_R6_0050":"31936.4180"},{"Metabolite":"Inosine","041113_EcoliCells_WT_R1_0005":"24462.2207","041113_EcoliCells_WT_R2_0060":"50719.4922","041113_EcoliCells_WT_R3_0044":"139257.5938","041113_EcoliCells_WT_R4_0034":"43131.2578","041113_EcoliCells_WT_R5_0037":"39801.6445","041113_EcoliCells_WT_R6_0023":"36001.3008","041113_EcoliCells_Yjef_R1_0049":"16436.7207","041113_EcoliCells_Yjef_R2_0059":"15615.5898","041113_EcoliCells_Yjef_R3_0011":"75504.7891","041113_EcoliCells_Yjef_R4_0038":"46568.8789","041113_EcoliCells_Yjef_R5_0042":"17293.9551","041113_EcoliCells_Yjef_R6_0025":"30443.6758","041213_SentericaCells_RidAKO_R1_0022":"86971.4844","041213_SentericaCells_RidAKO_R2_0047":"115389.2031","041213_SentericaCells_RidAKO_R3_0029":"98833.7578","041213_SentericaCells_RidAKO_R4_0057":"132047.9844","041213_SentericaCells_RidAKO_R5_0035":"82575.4688","041213_SentericaCells_RidAKO_R6_0055":"87826.2734","041213_SentericaCells_WT_R1_0048":"112759.8438","041213_SentericaCells_WT_R2_0058":"78362.9688","041213_SentericaCells_WT_R3_0043":"100208.4141","041213_SentericaCells_WT_R4_0021":"60047.4844","041213_SentericaCells_WT_R5_0019":"75644.9766","041213_SentericaCells_WT_R6_0050":"88351.8750"},{"Metabolite":"Isonicotinic 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