{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000242","ANALYSIS_ID":"AN000375","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":"C18-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-hydroxy-9_10-dihydrojasmonic acid","ms5047-2-1":"0.0000","ms5047-2-2":"0.0000","ms5047-2-3":"0.0000","ms5047-3-1":"13.4330","ms5047-3-2":"0.0000","ms5047-3-3":"0.0000","ms5047-1-1":"7.5849","ms5047-1-2":"14.3309","ms5047-1-3":"13.3786"},{"Metabolite":"2-Amino-3-methyl-1-butanol","ms5047-2-1":"17.0717","ms5047-2-2":"17.1004","ms5047-2-3":"15.8294","ms5047-3-1":"17.8016","ms5047-3-2":"17.6720","ms5047-3-3":"17.7778","ms5047-1-1":"17.4841","ms5047-1-2":"17.9632","ms5047-1-3":"17.3610"},{"Metabolite":"2-hexacosanamidoethanesulfonic 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":"11.4532","ms5047-1-2":"11.9662","ms5047-1-3":"11.7225"},{"Metabolite":"2-Hydroxyadenine","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":"13.7096","ms5047-1-2":"13.9751","ms5047-1-3":"13.9470"},{"Metabolite":"2-Hydroxyiminodibenzyl glucuronide","ms5047-2-1":"13.4910","ms5047-2-2":"13.3432","ms5047-2-3":"12.5832","ms5047-3-1":"13.5768","ms5047-3-2":"13.4052","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"2(N)-Methyl-norsalsolinol","ms5047-2-1":"18.8285","ms5047-2-2":"18.6113","ms5047-2-3":"17.7417","ms5047-3-1":"18.6531","ms5047-3-2":"18.5242","ms5047-3-3":"14.6622","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"2-tetracosanamidoethanesulfonic 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":"0.0000","ms5047-1-2":"11.5518","ms5047-1-3":"11.4183"},{"Metabolite":"3^-Amino-3^-deoxy-AMP","ms5047-2-1":"12.5272","ms5047-2-2":"12.4072","ms5047-2-3":"7.7842","ms5047-3-1":"12.5450","ms5047-3-2":"12.4087","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"3-Guanidinopropanoate","ms5047-2-1":"15.3169","ms5047-2-2":"15.2388","ms5047-2-3":"14.5798","ms5047-3-1":"15.0777","ms5047-3-2":"14.9943","ms5047-3-3":"14.7935","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"3-O-acetylecdysone 2-phosphate","ms5047-2-1":"12.4274","ms5047-2-2":"12.4720","ms5047-2-3":"7.8682","ms5047-3-1":"0.0000","ms5047-3-2":"11.8552","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"3-oxo-dodecanoic acid","ms5047-2-1":"12.2121","ms5047-2-2":"12.1572","ms5047-2-3":"11.7076","ms5047-3-1":"11.4951","ms5047-3-2":"11.4409","ms5047-3-3":"0.0000","ms5047-1-1":"12.1069","ms5047-1-2":"12.7746","ms5047-1-3":"13.0156"},{"Metabolite":"4-Chloromethandienone","ms5047-2-1":"15.3262","ms5047-2-2":"15.0604","ms5047-2-3":"14.2571","ms5047-3-1":"15.5713","ms5047-3-2":"14.9783","ms5047-3-3":"3.7749","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"4-Methylene-L-glutamine","ms5047-2-1":"4.5671","ms5047-2-2":"14.4286","ms5047-2-3":"4.9645","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":"4-Oxomytiloxanthin","ms5047-2-1":"13.8152","ms5047-2-2":"13.5783","ms5047-2-3":"0.0000","ms5047-3-1":"13.4019","ms5047-3-2":"13.5520","ms5047-3-3":"12.7708","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"5_7_8-Trihydroxy-3-methoxyflavone 8-((E)-2-methylbut-2-enoate)","ms5047-2-1":"17.3534","ms5047-2-2":"17.4914","ms5047-2-3":"15.7346","ms5047-3-1":"17.6222","ms5047-3-2":"17.3560","ms5047-3-3":"17.0236","ms5047-1-1":"17.7871","ms5047-1-2":"18.5607","ms5047-1-3":"17.4987"},{"Metabolite":"5-Aminopentanoic acid","ms5047-2-1":"12.7205","ms5047-2-2":"13.0935","ms5047-2-3":"13.2874","ms5047-3-1":"8.3681","ms5047-3-2":"8.5754","ms5047-3-3":"8.4281","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"5-Hydroxyisourate","ms5047-2-1":"0.0000","ms5047-2-2":"0.0000","ms5047-2-3":"0.0000","ms5047-3-1":"7.5334","ms5047-3-2":"7.6303","ms5047-3-3":"3.7893","ms5047-1-1":"11.3659","ms5047-1-2":"11.7204","ms5047-1-3":"11.5039"},{"Metabolite":"5-Methylcytidine","ms5047-2-1":"13.9324","ms5047-2-2":"14.0845","ms5047-2-3":"13.0874","ms5047-3-1":"12.4425","ms5047-3-2":"12.2262","ms5047-3-3":"12.0045","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"5-O-Methylvisamminol","ms5047-2-1":"0.0000","ms5047-2-2":"0.0000","ms5047-2-3":"0.0000","ms5047-3-1":"12.4387","ms5047-3-2":"12.4155","ms5047-3-3":"11.7353","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"6^^^-Deamino-6^^^-dehydro-6^^^-oxoneomycin C","ms5047-2-1":"12.7763","ms5047-2-2":"12.8690","ms5047-2-3":"0.0000","ms5047-3-1":"15.4234","ms5047-3-2":"12.0020","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"6-Hydroxytricetin 6_7_3^_5^-tetramethyl eter 5-robinobioside","ms5047-2-1":"13.7300","ms5047-2-2":"13.5867","ms5047-2-3":"12.1165","ms5047-3-1":"13.9624","ms5047-3-2":"13.5529","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"6-Methoxyquinoline","ms5047-2-1":"13.7224","ms5047-2-2":"13.7625","ms5047-2-3":"13.4060","ms5047-3-1":"13.3378","ms5047-3-2":"13.4696","ms5047-3-3":"13.6023","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"8_9_16-trihydroxy palmitic 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":"12.2478","ms5047-1-2":"12.6562","ms5047-1-3":"12.5559"},{"Metabolite":"8^-Hydroxydihydroergotamine","ms5047-2-1":"19.9792","ms5047-2-2":"20.1434","ms5047-2-3":"18.7067","ms5047-3-1":"19.5529","ms5047-3-2":"19.5887","ms5047-3-3":"14.7823","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"acetohydroxamic acid","ms5047-2-1":"16.4418","ms5047-2-2":"16.2730","ms5047-2-3":"15.4554","ms5047-3-1":"16.4959","ms5047-3-2":"16.3453","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Actinidine","ms5047-2-1":"12.8994","ms5047-2-2":"12.6058","ms5047-2-3":"12.3667","ms5047-3-1":"13.5585","ms5047-3-2":"13.7309","ms5047-3-3":"14.0514","ms5047-1-1":"12.7811","ms5047-1-2":"12.7393","ms5047-1-3":"13.4152"},{"Metabolite":"Ala Trp Trp","ms5047-2-1":"12.1558","ms5047-2-2":"12.0322","ms5047-2-3":"3.7674","ms5047-3-1":"12.1528","ms5047-3-2":"11.9991","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"allopurinol","ms5047-2-1":"12.6919","ms5047-2-2":"12.7224","ms5047-2-3":"3.9852","ms5047-3-1":"12.2208","ms5047-3-2":"12.3867","ms5047-3-3":"13.1352","ms5047-1-1":"13.7348","ms5047-1-2":"14.0568","ms5047-1-3":"13.9200"},{"Metabolite":"AM1172","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":"11.9295","ms5047-1-2":"12.3395","ms5047-1-3":"12.1809"},{"Metabolite":"Ascorbyl Palmitate","ms5047-2-1":"13.4349","ms5047-2-2":"13.3256","ms5047-2-3":"8.3191","ms5047-3-1":"13.1590","ms5047-3-2":"13.2057","ms5047-3-3":"13.0075","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"4.0451"},{"Metabolite":"Asn Phe Met","ms5047-2-1":"12.3582","ms5047-2-2":"12.2978","ms5047-2-3":"5.7712","ms5047-3-1":"12.4073","ms5047-3-2":"12.2441","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Auriculine","ms5047-2-1":"14.3214","ms5047-2-2":"13.8690","ms5047-2-3":"7.2113","ms5047-3-1":"14.2607","ms5047-3-2":"14.2613","ms5047-3-3":"13.2441","ms5047-1-1":"7.2055","ms5047-1-2":"7.4611","ms5047-1-3":"7.4230"},{"Metabolite":"Bispyribac","ms5047-2-1":"12.0861","ms5047-2-2":"11.7599","ms5047-2-3":"0.0000","ms5047-3-1":"12.0194","ms5047-3-2":"11.7884","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Burseran","ms5047-2-1":"13.3237","ms5047-2-2":"13.7241","ms5047-2-3":"13.6437","ms5047-3-1":"13.6739","ms5047-3-2":"13.8175","ms5047-3-3":"12.9333","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Cabergoline","ms5047-2-1":"16.1875","ms5047-2-2":"15.9653","ms5047-2-3":"15.0781","ms5047-3-1":"16.0097","ms5047-3-2":"16.0397","ms5047-3-3":"15.5003","ms5047-1-1":"14.2770","ms5047-1-2":"14.8769","ms5047-1-3":"14.7108"},{"Metabolite":"Calystegin B2","ms5047-2-1":"16.1735","ms5047-2-2":"16.1600","ms5047-2-3":"15.3685","ms5047-3-1":"15.9822","ms5047-3-2":"16.0132","ms5047-3-3":"4.0273","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Cimicifugoside","ms5047-2-1":"16.7100","ms5047-2-2":"16.3672","ms5047-2-3":"15.1269","ms5047-3-1":"16.6694","ms5047-3-2":"16.6409","ms5047-3-3":"15.8144","ms5047-1-1":"14.9103","ms5047-1-2":"15.4426","ms5047-1-3":"15.3417"},{"Metabolite":"Citiolone","ms5047-2-1":"13.5321","ms5047-2-2":"13.4074","ms5047-2-3":"12.7085","ms5047-3-1":"13.5510","ms5047-3-2":"13.4556","ms5047-3-3":"0.0000","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"0.0000"},{"Metabolite":"Creatinine","ms5047-2-1":"13.7063","ms5047-2-2":"13.3368","ms5047-2-3":"13.1117","ms5047-3-1":"13.5686","ms5047-3-2":"13.1986","ms5047-3-3":"13.6611","ms5047-1-1":"0.0000","ms5047-1-2":"0.0000","ms5047-1-3":"4.3570"},{"Metabolite":"Cyclopiazonic 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