{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000242","ANALYSIS_ID":"AN000377","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":"POSITIVE","MS_COMMENTS":"HILIC-PESI (+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":"11-amino-undecanoic acid","ms5047-2-1":"13.1148","ms5047-2-2":"12.7419","ms5047-2-3":"7.9082","ms5047-3-1":"13.4809","ms5047-3-2":"8.8736","ms5047-3-3":"12.9047","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"14-Deacetylnudicauline","ms5047-2-1":"21.6613","ms5047-2-2":"22.4299","ms5047-2-3":"22.1569","ms5047-3-1":"16.6462","ms5047-3-2":"21.4130","ms5047-3-3":"21.7637","ms5047-1-1":"21.9773","ms5047-1-2":"21.7237","ms5047-1-3":"22.1238"},{"Metabolite":"1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid","ms5047-2-1":"14.3043","ms5047-2-2":"14.0914","ms5047-2-3":"14.2024","ms5047-3-1":"13.2098","ms5047-3-2":"13.5027","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"1^H-5alpha-Cholest-2-eno[3_2-b]indole","ms5047-2-1":"0.0000","ms5047-2-2":"0.0000","ms5047-2-3":"0.0000","ms5047-3-1":"0.0000","ms5047-3-2":"0.0000","ms5047-3-3":"0.0000","ms5047-1-1":"8.8594","ms5047-1-2":"9.2982","ms5047-1-3":"4.4949"},{"Metabolite":"20_21_21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1_3_5(10)_20-tetraen-17-ol","ms5047-2-1":"12.0800","ms5047-2-2":"7.7247","ms5047-2-3":"0.0000","ms5047-3-1":"11.9777","ms5047-3-2":"11.7487","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"3-(7^-Methylthio)heptylmalic acid","ms5047-2-1":"13.3167","ms5047-2-2":"12.9481","ms5047-2-3":"12.7821","ms5047-3-1":"13.6822","ms5047-3-2":"13.7887","ms5047-3-3":"14.0632","ms5047-1-1":"14.3604","ms5047-1-2":"14.4755","ms5047-1-3":"14.7576"},{"Metabolite":"3-Buten-1-amine","ms5047-2-1":"13.7879","ms5047-2-2":"10.8687","ms5047-2-3":"9.1123","ms5047-3-1":"9.6831","ms5047-3-2":"11.7442","ms5047-3-3":"9.7872","ms5047-1-1":"6.7565","ms5047-1-2":"6.8465","ms5047-1-3":"6.9930"},{"Metabolite":"3-Indolebutyric acid","ms5047-2-1":"0.0000","ms5047-2-2":"3.7630","ms5047-2-3":"0.0000","ms5047-3-1":"3.7897","ms5047-3-2":"3.8054","ms5047-3-3":"0.0000","ms5047-1-1":"11.7223","ms5047-1-2":"11.5823","ms5047-1-3":"3.7871"},{"Metabolite":"4-Methylene-L-glutamine","ms5047-2-1":"11.3728","ms5047-2-2":"5.4549","ms5047-2-3":"5.7105","ms5047-3-1":"0.0000","ms5047-3-2":"0.0000","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"5-Acetylamino-6-formylamino-3-methyluracil","ms5047-2-1":"14.6404","ms5047-2-2":"13.9649","ms5047-2-3":"13.5562","ms5047-3-1":"14.6876","ms5047-3-2":"14.7820","ms5047-3-3":"14.5999","ms5047-1-1":"14.6258","ms5047-1-2":"14.8257","ms5047-1-3":"14.9523"},{"Metabolite":"5-Amino-1-ribofuranosylimidazole-4-carboxyamide","ms5047-2-1":"15.6668","ms5047-2-2":"14.1132","ms5047-2-3":"12.4599","ms5047-3-1":"15.4031","ms5047-3-2":"10.5874","ms5047-3-3":"8.5606","ms5047-1-1":"8.7366","ms5047-1-2":"8.8103","ms5047-1-3":"8.9164"},{"Metabolite":"5-Aminopentanoic acid","ms5047-2-1":"17.8611","ms5047-2-2":"18.2200","ms5047-2-3":"17.9690","ms5047-3-1":"17.9830","ms5047-3-2":"17.9307","ms5047-3-3":"18.0885","ms5047-1-1":"18.9701","ms5047-1-2":"19.0338","ms5047-1-3":"19.1603"},{"Metabolite":"5?-Deoxy-5?-(methylthio)adenosine","ms5047-2-1":"16.2746","ms5047-2-2":"15.9026","ms5047-2-3":"15.6002","ms5047-3-1":"15.8464","ms5047-3-2":"15.8452","ms5047-3-3":"15.3009","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"5-Nitro-ortho-anisidine","ms5047-2-1":"19.9302","ms5047-2-2":"17.0517","ms5047-2-3":"16.8581","ms5047-3-1":"20.2953","ms5047-3-2":"19.2673","ms5047-3-3":"19.6015","ms5047-1-1":"20.4880","ms5047-1-2":"19.9992","ms5047-1-3":"20.1785"},{"Metabolite":"5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside","ms5047-2-1":"14.0159","ms5047-2-2":"12.9388","ms5047-2-3":"12.7061","ms5047-3-1":"14.0111","ms5047-3-2":"14.0383","ms5047-3-3":"13.8819","ms5047-1-1":"14.2116","ms5047-1-2":"14.4424","ms5047-1-3":"14.5851"},{"Metabolite":"5-O-Methylembelin","ms5047-2-1":"0.0000","ms5047-2-2":"0.0000","ms5047-2-3":"0.0000","ms5047-3-1":"12.8496","ms5047-3-2":"4.3339","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"5-O-Methylvisamminol","ms5047-2-1":"11.7908","ms5047-2-2":"0.0000","ms5047-2-3":"0.0000","ms5047-3-1":"13.9276","ms5047-3-2":"13.6564","ms5047-3-3":"12.7822","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"6-Imino-5-oxocyclohexa-1_3-dienecarboxylate","ms5047-2-1":"19.8210","ms5047-2-2":"16.1792","ms5047-2-3":"16.0831","ms5047-3-1":"20.7316","ms5047-3-2":"19.3325","ms5047-3-3":"19.4082","ms5047-1-1":"20.4185","ms5047-1-2":"20.1744","ms5047-1-3":"20.1131"},{"Metabolite":"acetohydroxamic acid","ms5047-2-1":"16.7837","ms5047-2-2":"16.0289","ms5047-2-3":"5.1220","ms5047-3-1":"17.0967","ms5047-3-2":"16.5002","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Adenine","ms5047-2-1":"20.8057","ms5047-2-2":"19.9473","ms5047-2-3":"19.5503","ms5047-3-1":"20.5396","ms5047-3-2":"20.9968","ms5047-3-3":"21.1225","ms5047-1-1":"21.3802","ms5047-1-2":"21.7041","ms5047-1-3":"21.9414"},{"Metabolite":"ADMA","ms5047-2-1":"16.2524","ms5047-2-2":"13.5372","ms5047-2-3":"13.9936","ms5047-3-1":"16.4044","ms5047-3-2":"15.6517","ms5047-3-3":"15.1053","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"alpha_beta-Dihydroxyethyl-TPP","ms5047-2-1":"3.9760","ms5047-2-2":"11.5631","ms5047-2-3":"11.9177","ms5047-3-1":"0.0000","ms5047-3-2":"7.7838","ms5047-3-3":"8.7033","ms5047-1-1":"13.8506","ms5047-1-2":"13.8544","ms5047-1-3":"14.1061"},{"Metabolite":"Amoxicillin","ms5047-2-1":"12.6292","ms5047-2-2":"14.1906","ms5047-2-3":"13.8430","ms5047-3-1":"0.0000","ms5047-3-2":"13.7158","ms5047-3-3":"0.0000","ms5047-1-1":"14.3322","ms5047-1-2":"8.1054","ms5047-1-3":"13.1226"},{"Metabolite":"Amphibine B","ms5047-2-1":"0.0000","ms5047-2-2":"0.0000","ms5047-2-3":"0.0000","ms5047-3-1":"12.5924","ms5047-3-2":"3.8077","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Aridanin","ms5047-2-1":"0.0000","ms5047-2-2":"0.0000","ms5047-2-3":"0.0000","ms5047-3-1":"0.0000","ms5047-3-2":"0.0000","ms5047-3-3":"0.0000","ms5047-1-1":"11.4919","ms5047-1-2":"11.9310","ms5047-1-3":"11.7618"},{"Metabolite":"Azatadine","ms5047-2-1":"0.0000","ms5047-2-2":"0.0000","ms5047-2-3":"0.0000","ms5047-3-1":"12.5579","ms5047-3-2":"12.1701","ms5047-3-3":"13.5032","ms5047-1-1":"12.2842","ms5047-1-2":"8.5413","ms5047-1-3":"8.3001"},{"Metabolite":"Bispyribac","ms5047-2-1":"4.8746","ms5047-2-2":"14.2840","ms5047-2-3":"13.8832","ms5047-3-1":"0.0000","ms5047-3-2":"8.9744","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Boschniakine","ms5047-2-1":"13.6536","ms5047-2-2":"8.9022","ms5047-2-3":"13.0926","ms5047-3-1":"13.4363","ms5047-3-2":"13.2974","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Butyric acid","ms5047-2-1":"14.0076","ms5047-2-2":"13.7158","ms5047-2-3":"13.8832","ms5047-3-1":"11.5665","ms5047-3-2":"7.6840","ms5047-3-3":"14.0453","ms5047-1-1":"14.0508","ms5047-1-2":"13.7884","ms5047-1-3":"14.7394"},{"Metabolite":"Bz-Arg-OEt","ms5047-2-1":"13.0491","ms5047-2-2":"12.0354","ms5047-2-3":"12.9678","ms5047-3-1":"13.5804","ms5047-3-2":"13.3792","ms5047-3-3":"13.7987","ms5047-1-1":"13.4183","ms5047-1-2":"13.9357","ms5047-1-3":"13.3115"},{"Metabolite":"?-Caprolactam","ms5047-2-1":"13.1155","ms5047-2-2":"13.4116","ms5047-2-3":"12.8032","ms5047-3-1":"12.5879","ms5047-3-2":"8.8362","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Caylin-2","ms5047-2-1":"8.1741","ms5047-2-2":"0.0000","ms5047-2-3":"0.0000","ms5047-3-1":"11.7432","ms5047-3-2":"7.7214","ms5047-3-3":"7.9590","ms5047-1-1":"12.1155","ms5047-1-2":"12.2262","ms5047-1-3":"12.6200"},{"Metabolite":"cefoperazone","ms5047-2-1":"3.9528","ms5047-2-2":"3.8862","ms5047-2-3":"3.7935","ms5047-3-1":"11.9926","ms5047-3-2":"7.8596","ms5047-3-3":"7.9281","ms5047-1-1":"12.2561","ms5047-1-2":"12.0741","ms5047-1-3":"12.0668"},{"Metabolite":"CerP(d18:1/18:0)","ms5047-2-1":"0.0000","ms5047-2-2":"0.0000","ms5047-2-3":"0.0000","ms5047-3-1":"0.0000","ms5047-3-2":"0.0000","ms5047-3-3":"0.0000","ms5047-1-1":"8.4555","ms5047-1-2":"13.8832","ms5047-1-3":"9.0570"},{"Metabolite":"CerP(d18:1/20:0)","ms5047-2-1":"0.0000","ms5047-2-2":"0.0000","ms5047-2-3":"0.0000","ms5047-3-1":"0.0000","ms5047-3-2":"0.0000","ms5047-3-3":"0.0000","ms5047-1-1":"14.0409","ms5047-1-2":"14.6478","ms5047-1-3":"14.1729"},{"Metabolite":"CerP(d18:1/20:0)_1","ms5047-2-1":"0.0000","ms5047-2-2":"0.0000","ms5047-2-3":"0.0000","ms5047-3-1":"0.0000","ms5047-3-2":"0.0000","ms5047-3-3":"0.0000","ms5047-1-1":"13.8477","ms5047-1-2":"14.4949","ms5047-1-3":"14.1083"},{"Metabolite":"Chivosazole 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phosphate","ms5047-2-1":"15.6270","ms5047-2-2":"15.1933","ms5047-2-3":"15.7054","ms5047-3-1":"15.6068","ms5047-3-2":"15.5957","ms5047-3-3":"15.0822","ms5047-1-1":"16.2854","ms5047-1-2":"16.1680","ms5047-1-3":"16.0851"},{"Metabolite":"Colnelenic acid","ms5047-2-1":"0.0000","ms5047-2-2":"0.0000","ms5047-2-3":"0.0000","ms5047-3-1":"0.0000","ms5047-3-2":"0.0000","ms5047-3-3":"0.0000","ms5047-1-1":"13.5102","ms5047-1-2":"0.0000","ms5047-1-3":"13.9062"},{"Metabolite":"Compound 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