{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000119","ANALYSIS_ID":"AN000200","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":"POSITIVE","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":"Positive","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":"Positive"},

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

"Data":[{"Metabolite":"1-Methyladenosine","041113_EcoliCells_WT_R1_0005":"1114.1624","041113_EcoliCells_WT_R2_0060":"1862.6353","041113_EcoliCells_WT_R3_0044":"2143.1909","041113_EcoliCells_WT_R4_0034":"1758.0217","041113_EcoliCells_WT_R5_0037":"1770.3229","041113_EcoliCells_WT_R6_0023":"1799.6826","041113_EcoliCells_Yjef_R1_0049":"1729.8812","041113_EcoliCells_Yjef_R2_0059":"2082.1257","041113_EcoliCells_Yjef_R3_0011":"3752.2402","041113_EcoliCells_Yjef_R4_0038":"3379.1228","041113_EcoliCells_Yjef_R5_0042":"2179.3850","041113_EcoliCells_Yjef_R6_0025":"2722.3306","041213_SentericaCells_RidAKO_R1_0022":"316.0573","041213_SentericaCells_RidAKO_R2_0047":"286.2903","041213_SentericaCells_RidAKO_R3_0029":"342.2868","041213_SentericaCells_RidAKO_R4_0057":"232.6978","041213_SentericaCells_RidAKO_R5_0035":"390.5984","041213_SentericaCells_RidAKO_R6_0055":"284.0947","041213_SentericaCells_WT_R1_0048":"403.2599","041213_SentericaCells_WT_R2_0058":"404.0018","041213_SentericaCells_WT_R3_0043":"326.0263","041213_SentericaCells_WT_R4_0021":"342.2250","041213_SentericaCells_WT_R5_0019":"405.9412","041213_SentericaCells_WT_R6_0050":"236.1362"},{"Metabolite":"5^-Methylthioadenosine","041113_EcoliCells_WT_R1_0005":"406335.6250","041113_EcoliCells_WT_R2_0060":"417302.5313","041113_EcoliCells_WT_R3_0044":"305498.0313","041113_EcoliCells_WT_R4_0034":"432658.5313","041113_EcoliCells_WT_R5_0037":"422768.8750","041113_EcoliCells_WT_R6_0023":"443364.7188","041113_EcoliCells_Yjef_R1_0049":"434635.8750","041113_EcoliCells_Yjef_R2_0059":"497122.1875","041113_EcoliCells_Yjef_R3_0011":"592125.0000","041113_EcoliCells_Yjef_R4_0038":"547406.5000","041113_EcoliCells_Yjef_R5_0042":"323238.3438","041113_EcoliCells_Yjef_R6_0025":"550120.2500","041213_SentericaCells_RidAKO_R1_0022":"165180.4531","041213_SentericaCells_RidAKO_R2_0047":"189165.9531","041213_SentericaCells_RidAKO_R3_0029":"211137.2813","041213_SentericaCells_RidAKO_R4_0057":"196931.6250","041213_SentericaCells_RidAKO_R5_0035":"229349.2344","041213_SentericaCells_RidAKO_R6_0055":"179870.5469","041213_SentericaCells_WT_R1_0048":"135270.3594","041213_SentericaCells_WT_R2_0058":"179641.3594","041213_SentericaCells_WT_R3_0043":"150492.0156","041213_SentericaCells_WT_R4_0021":"247426.9375","041213_SentericaCells_WT_R5_0019":"231909.7656","041213_SentericaCells_WT_R6_0050":"202618.1094"},{"Metabolite":"Acetylcarnitine","041113_EcoliCells_WT_R1_0005":"544.1513","041113_EcoliCells_WT_R2_0060":"633.8459","041113_EcoliCells_WT_R3_0044":"1263.2500","041113_EcoliCells_WT_R4_0034":"113979.6641","041113_EcoliCells_WT_R5_0037":"1143.5261","041113_EcoliCells_WT_R6_0023":"798.8119","041113_EcoliCells_Yjef_R1_0049":"993.3346","041113_EcoliCells_Yjef_R2_0059":"838.8119","041113_EcoliCells_Yjef_R3_0011":"840.1580","041113_EcoliCells_Yjef_R4_0038":"809.5128","041113_EcoliCells_Yjef_R5_0042":"868.1286","041113_EcoliCells_Yjef_R6_0025":"762.2428","041213_SentericaCells_RidAKO_R1_0022":"1125.6451","041213_SentericaCells_RidAKO_R2_0047":"1073.3750","041213_SentericaCells_RidAKO_R3_0029":"1437.8517","041213_SentericaCells_RidAKO_R4_0057":"845.3376","041213_SentericaCells_RidAKO_R5_0035":"1152.0114","041213_SentericaCells_RidAKO_R6_0055":"2102.0850","041213_SentericaCells_WT_R1_0048":"1176.0297","041213_SentericaCells_WT_R2_0058":"3028.5623","041213_SentericaCells_WT_R3_0043":"954.1462","041213_SentericaCells_WT_R4_0021":"952.2564","041213_SentericaCells_WT_R5_0019":"2020.9504","041213_SentericaCells_WT_R6_0050":"927.4750"},{"Metabolite":"Adenosine","041113_EcoliCells_WT_R1_0005":"90233.1641","041113_EcoliCells_WT_R2_0060":"333502.9688","041113_EcoliCells_WT_R3_0044":"1088848.3750","041113_EcoliCells_WT_R4_0034":"263531.7500","041113_EcoliCells_WT_R5_0037":"229444.3906","041113_EcoliCells_WT_R6_0023":"241114.3594","041113_EcoliCells_Yjef_R1_0049":"102899.6406","041113_EcoliCells_Yjef_R2_0059":"117096.0156","041113_EcoliCells_Yjef_R3_0011":"468950.9688","041113_EcoliCells_Yjef_R4_0038":"350750.9375","041113_EcoliCells_Yjef_R5_0042":"119372.7969","041113_EcoliCells_Yjef_R6_0025":"235023.8594","041213_SentericaCells_RidAKO_R1_0022":"258666.0781","041213_SentericaCells_RidAKO_R2_0047":"269259.5625","041213_SentericaCells_RidAKO_R3_0029":"307734.5000","041213_SentericaCells_RidAKO_R4_0057":"337759.4688","041213_SentericaCells_RidAKO_R5_0035":"99910.7656","041213_SentericaCells_RidAKO_R6_0055":"185246.5625","041213_SentericaCells_WT_R1_0048":"169287.9688","041213_SentericaCells_WT_R2_0058":"177090.3281","041213_SentericaCells_WT_R3_0043":"293343.1563","041213_SentericaCells_WT_R4_0021":"98052.1016","041213_SentericaCells_WT_R5_0019":"221924.8594","041213_SentericaCells_WT_R6_0050":"69557.2031"},{"Metabolite":"Choline","041113_EcoliCells_WT_R1_0005":"135867.3750","041113_EcoliCells_WT_R2_0060":"96214.2344","041113_EcoliCells_WT_R3_0044":"153606.1406","041113_EcoliCells_WT_R4_0034":"238929.0781","041113_EcoliCells_WT_R5_0037":"211852.1250","041113_EcoliCells_WT_R6_0023":"229983.2031","041113_EcoliCells_Yjef_R1_004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