{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000242","ANALYSIS_ID":"AN000376","VERSION":"1","CREATED_ON":"2016-09-17"},

"PROJECT":{"PROJECT_TITLE":"Metabolimic Analysis of Conditioned Macrophage Media","PROJECT_TYPE":"Untargeted LC-MS Metabolomics","PROJECT_SUMMARY":"We are studying the secreted components from pro-inflammatory macrophages, M1. We use a macrophage at the opposite end of the macrophage phenotype as a control, the anti-inflammatory macrophage, coined M2. M1 macrophage media has a <3 kD factor that reduces survival of a cell of interest in primary This factor is not present in M2 macrophage conditioned media <3 kD, as there no effect on primary cell numbers. The goal of this project is to analyze the present in the M1 conditioned <3 kD media and compare to the M2 conditioned < media.","INSTITUTE":"Mayo Clinic","DEPARTMENT":"Physiology and Biomedical Engineering","LAST_NAME":"Farrugia","FIRST_NAME":"Gianrico","ADDRESS":"200 First Street SW, Rochester, MN 55905","EMAIL":"Dasari.Surendra@mayo.edu","PHONE":"507-284-0513"},

"STUDY":{"STUDY_TITLE":"Whole unconditioned medium (Defined culture media, M199),Whole M1 medium,Whole medium","STUDY_TYPE":"differential metabolomics","STUDY_SUMMARY":"Media was flash frozen with N2 and stored at -80 C. Samples can be stored at C until use. ~1 ml aliquots. The following media has been provided to the core in biological triplicates.Complete (Whole) Media:1) Whole unconditioned (Defined culture media, M199)2) Whole M1 medium3) Whole M2 medium","INSTITUTE":"Mayo Clinic","DEPARTMENT":"Physiology and Biomedical Engineering","LAST_NAME":"Farrugia","FIRST_NAME":"Gianrico","ADDRESS":"-","EMAIL":"Dasari.Surendra@mayo.edu","PHONE":"-","NUM_GROUPS":"1"},

"SUBJECT":{"SUBJECT_TYPE":"Human macrophages","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"2",
"Sample ID":"ms5047-2-1",
"Factors":{"Sample Status":"Whole M1 medium"}
},
{
"Subject ID":"2",
"Sample ID":"ms5047-2-2",
"Factors":{"Sample Status":"Whole M1 medium"}
},
{
"Subject ID":"2",
"Sample ID":"ms5047-2-3",
"Factors":{"Sample Status":"Whole M1 medium"}
},
{
"Subject ID":"3",
"Sample ID":"ms5047-3-1",
"Factors":{"Sample Status":"Whole M2 medium"}
},
{
"Subject ID":"3",
"Sample ID":"ms5047-3-2",
"Factors":{"Sample Status":"Whole M2 medium"}
},
{
"Subject ID":"3",
"Sample ID":"ms5047-3-3",
"Factors":{"Sample Status":"Whole M2 medium"}
},
{
"Subject ID":"1",
"Sample ID":"ms5047-1-1",
"Factors":{"Sample Status":"Whole unconditioned medium (Defined culture media, M199)"}
},
{
"Subject ID":"1",
"Sample ID":"ms5047-1-2",
"Factors":{"Sample Status":"Whole unconditioned medium (Defined culture media, M199)"}
},
{
"Subject ID":"1",
"Sample ID":"ms5047-1-3",
"Factors":{"Sample Status":"Whole unconditioned medium (Defined culture media, M199)"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Whole media","SAMPLE_TYPE":"Media"},

"TREATMENT":{"TREATMENT_SUMMARY":"Media was flash frozen with N2 and stored at -80 C. Samples can be stored -80 C until use. ~1 ml aliquots.  The following media has been provided to metabolomics core in biological triplicates. Complete (Whole) Media: 1) unconditioned macrophage medium (Defined culture media, M199) 2) Whole M1 medium 3) Whole M2 macrophage medium"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Quality-control samples used in the study were prepared from pooled samples with a selection of standards. All samples (200 μL) were thawed on ice at 4°C by deproteinization with methanol (1:4 ratio of plasma to methanol) and for 10 s, followed by incubation at −20°C for 2 h. The samples were then at 15,871g for 30 min at 4°C. The supernatants were lyophilized (Savant, NY) and stored at −20°C prior to analysis. The samples were reconstituted in H2O/acetonitrile and passed through a Microcon YM3 filter (Millipore The supernatants were transferred to analytical vials, stored in the at 4°C, and analyzed within 48 h of reconstitution in buffer."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"C18","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Waters Acquity","COLUMN_NAME":"high-strength silica 2.1 150 mm, 1.8 m; Waters","CHROMATOGRAPHY_COMMENTS":"Metabolite separation was achieved using an Acquity UPLC system (Waters, MA) with both hydrophilic interaction chromatography (HILIC) (ethylene-bridged 2.1150 mm, 1.7 mm; Waters) and reversed-phase liquid chromatography C18 (RPLC) silica 2.1150 mm, 1.8 m; Waters). For each column, the run time was 20 min at a rate of 400 L/min. Reverse-phase chromatography was performed using 99% solvent (5 mmol/L NH4 acetate, 0.1% formic acid, and 1% acetonitrile) to 100% solvent B acetonitrile with 0.1% formic acid). The gradient was 0 min, 0% B; 1 min, 0% B; min, 5% B; 13.0 min, 100% B; 16 min, 100% B; 16.5 min, 0% B; and 20 min, 0% B. hydrophilic interaction chromatography gradient was as follows: 0 min, 100% B; min, 100% B; 5 min, 90% B; 13.0 min, 0% B; 16 min, 0% B; 16.5 min, 100% B; and min, 100% B. The injection volume of each sample was 5 L and column was at 50C."},

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

"MS":{"INSTRUMENT_NAME":"Agilent 6220 TOF","INSTRUMENT_TYPE":"TOF","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"C18-NESI (-ve ESI) A 6220 ToF-MS (Agilent Technologies) was operated in both and negative electrospray ionization (ESI) modes using a scan range of m/z. The mass accuracy and mass resolution were 5 parts per million (ppm) and ppm, respectively. The instrument settings were as follows: nebulizer gas 325°C, capillary voltage 3.5 kV, capillary temperature 300°C, fragmentor 150 V, skimmer voltage 58 V, octapole voltage 250 V, cycle time 0.5 s, and run 15.0 min."},

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

"Data":[{"Metabolite":"C17 H19 N16 O5","ms5047-2-1":"11.9964","ms5047-2-2":"12.0697","ms5047-2-3":"3.7868","ms5047-3-1":"12.2598","ms5047-3-2":"12.0578","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"C20 H39 N10 O13","ms5047-2-1":"14.6761","ms5047-2-2":"14.9019","ms5047-2-3":"13.6728","ms5047-3-1":"14.3355","ms5047-3-2":"14.4106","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"C22 H34 N13 O12 S","ms5047-2-1":"14.3734","ms5047-2-2":"14.4815","ms5047-2-3":"12.9978","ms5047-3-1":"14.6772","ms5047-3-2":"14.4098","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Camoensine","ms5047-2-1":"12.5956","ms5047-2-2":"12.6332","ms5047-2-3":"11.8163","ms5047-3-1":"12.7274","ms5047-3-2":"12.5752","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Cystathionine ketimine","ms5047-2-1":"0.0000","ms5047-2-2":"0.0000","ms5047-2-3":"12.5985","ms5047-3-1":"0.0000","ms5047-3-2":"11.6463","ms5047-3-3":"12.1156","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"11.4144"},{"Metabolite":"D-(+)-Glyceraldehyde","ms5047-2-1":"16.6652","ms5047-2-2":"17.0194","ms5047-2-3":"16.6422","ms5047-3-1":"15.9442","ms5047-3-2":"15.9403","ms5047-3-3":"15.3867","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"F-Honaucin A","ms5047-2-1":"15.1714","ms5047-2-2":"15.3252","ms5047-2-3":"15.2866","ms5047-3-1":"14.9313","ms5047-3-2":"15.0608","ms5047-3-3":"14.8516","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Glycolaldehyde","ms5047-2-1":"15.2608","ms5047-2-2":"15.3133","ms5047-2-3":"12.6404","ms5047-3-1":"15.6615","ms5047-3-2":"15.7268","ms5047-3-3":"15.2701","ms5047-1-1":"15.4650","ms5047-1-2":"16.1930","ms5047-1-3":"15.6593"},{"Metabolite":"Kaempferol 3-sophoroside-7-(2^^-ferulylglucoside)","ms5047-2-1":"12.5933","ms5047-2-2":"12.6677","ms5047-2-3":"12.2817","ms5047-3-1":"12.9170","ms5047-3-2":"12.6531","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"N-Succinyl-L-diaminopimelic acid","ms5047-2-1":"14.1237","ms5047-2-2":"14.2983","ms5047-2-3":"13.7604","ms5047-3-1":"14.3256","ms5047-3-2":"14.1788","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Oxonitine","ms5047-2-1":"13.0685","ms5047-2-2":"13.1510","ms5047-2-3":"12.3430","ms5047-3-1":"12.7679","ms5047-3-2":"12.9568","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Penicillin G","ms5047-2-1":"15.3646","ms5047-2-2":"15.5969","ms5047-2-3":"14.8153","ms5047-3-1":"15.5630","ms5047-3-2":"15.3376","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Penicilloic G acid","ms5047-2-1":"14.9729","ms5047-2-2":"15.1315","ms5047-2-3":"13.7618","ms5047-3-1":"15.3851","ms5047-3-2":"15.0568","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Phenylacetylglycine","ms5047-2-1":"12.3805","ms5047-2-2":"12.4555","ms5047-2-3":"3.7998","ms5047-3-1":"12.7646","ms5047-3-2":"12.5473","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Tyrphostin B44 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