{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000221","ANALYSIS_ID":"AN000327","VERSION":"1","CREATED_ON":"2016-09-17"},

"PROJECT":{"PROJECT_TITLE":"Identification of altered metabolites in normal plasma cells, slow progression myeloma and fast progression multiple meyloma","PROJECT_TYPE":"Untargeted LC-MS Metabolomics","PROJECT_SUMMARY":"This experiment is comparing the metabolite profiles between normal plasma and clonal plasma cells from multiple myeloma patients.","INSTITUTE":"Mayo Clinic","DEPARTMENT":"Neurology","LAST_NAME":"Gonsalves","FIRST_NAME":"Wilson","ADDRESS":"200 First Street SW, Rochester, MN 55905","EMAIL":"Dasari.Surendra@mayo.edu","PHONE":"507-284-0513"},

"STUDY":{"STUDY_TITLE":"Normal plasma cells,Low proliferation multiple myeloma and High proliferation myeloma cells","STUDY_TYPE":"differential metabolomics","STUDY_SUMMARY":"CD138 sorted bone marrow plasma cell were obtained from a normal patient, a myelow with slow proliferation and a multiple myelow with rapid proliferation.","INSTITUTE":"Mayo Clinic","DEPARTMENT":"Hematology","LAST_NAME":"Gonsalves","FIRST_NAME":"William","ADDRESS":"-","EMAIL":"Dasari.Surendra@mayo.edu","PHONE":"-","NUM_GROUPS":"1","TOTAL_SUBJECTS":"1"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"BM049394SC004",
"Factors":{"Cognitive Status":"fast MM"}
},
{
"Subject ID":"-",
"Sample ID":"BM049429SC001",
"Factors":{"Cognitive Status":"normal"}
},
{
"Subject ID":"-",
"Sample ID":"BM049411SC003",
"Factors":{"Cognitive Status":"slow MM"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Bone marrow cells were collected after fasting. Collected cells were CD138 and frozen in -80C until analysis.","SAMPLE_TYPE":"Bone marrow cells","COLLECTION_LOCATION":"Illiac crest"},

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

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"1) Incubated cell pellets on ice for 15 min 2) Added PBS to cells and vortex Sonicate for 1 min in ice bath 4) Added MeOH+ACN mixture to cells and vortex Sonicated for 1 min in ice bath 6) Incubated on ice for 30 min + spin for 20 at 18K RPM 7) Combined 110 ul from each sample into a pool sample (330 ul Split pool into two fractions of 150 ul each (hilic & C18) 9) Split remaning into 150 ul x 2 (hilic & C18)"},

"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 50?1,200 The mass accuracy and mass resolution were 5 parts per million (ppm) and 20,000 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. Positive C18"},

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

"Data":[{"Metabolite":"1-[(2_5-Dimethylphenyl)azo]-2-naphthalenol","BM049394SC004":"1374.7204","BM049429SC001":"2952.1901","BM049411SC003":"1588.3962"},{"Metabolite":"1_3-Octadiene","BM049394SC004":"112.1515","BM049429SC001":"172.2204","BM049411SC003":"4975.7527"},{"Metabolite":"2_6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine","BM049394SC004":"11.0775","BM049429SC001":"17.3954","BM049411SC003":"26.7178"},{"Metabolite":"2-Angeloyl-9-(3-methyl-2E-pentenoyl)-2b_9a-dihydroxy-4Z_10(14)-oplopadien-3-one","BM049394SC004":"213.9309","BM049429SC001":"316.0879","BM049411SC003":"432.5860"},{"Metabolite":"(2R*_3R*)-1_2_3-Butanetriol","BM049394SC004":"29729.5651","BM049429SC001":"9874.3752","BM049411SC003":"12666.6493"},{"Metabolite":"3-(4-Methyl-3-pentenyl)thiophene","BM049394SC004":"256.7784","BM049429SC001":"558.7107","BM049411SC003":"203.8728"},{"Metabolite":"5-Aminoimidazole","BM049394SC004":"9.6304","BM049429SC001":"20.2975","BM049411SC003":"21.9565"},{"Metabolite":"8_8-Diethoxy-2_6-dimethyl-2-octanol","BM049394SC004":"17647.8143","BM049429SC001":"25501.9069","BM049411SC003":"8566.3258"},{"Metabolite":"Behenoylglycine","BM049394SC004":"17226.2277","BM049429SC001":"1174.3628","BM049411SC003":"1009.8795"},{"Metabolite":"Citicoline","BM049394SC004":"1023.9818","BM049429SC001":"130.5195","BM049411SC003":"707.8941"},{"Metabolite":"Creatinine","BM049394SC004":"3933.6693","BM049429SC001":"12967.3055","BM049411SC003":"6084.4416"},{"Metabolite":"dapsone hydroxylamine","BM049394SC004":"149.2356","BM049429SC001":"270.4440","BM049411SC003":"327.8178"},{"Metabolite":"erythro-6_8-Pentacosanediol","BM049394SC004":"1238.8746","BM049429SC001":"750.3011","BM049411SC003":"575.3694"},{"Metabolite":"Erythrodiol 3-decanoate","BM049394SC004":"5098.4696","BM049429SC001":"1070.4525","BM049411SC003":"1159.8243"},{"Metabolite":"Feruloylcholine","BM049394SC004":"707.7315","BM049429SC001":"113.8681","BM049411SC003":"103.7829"},{"Metabolite":"Finasteride","BM049394SC004":"153.2332","BM049429SC001":"119.7754","BM049411SC003":"46.9023"},{"Metabolite":"Heterophylliin F","BM049394SC004":"8492.2369","BM049429SC001":"548.2219","BM049411SC003":"583.5733"},{"Metabolite":"Hypusine","BM049394SC004":"920.6675","BM049429SC001":"1410.7083","BM049411SC003":"1956.4397"},{"Metabolite":"Leonuriside A","BM049394SC004":"29.0390","BM049429SC001":"59.6369","BM049411SC003":"50.1344"},{"Metabolite":"LysoPC(16:0)","BM049394SC004":"6171.6385","BM049429SC001":"13152.3023","BM049411SC003":"8588.1831"},{"Metabolite":"N-Heptane","BM049394SC004":"347.1585","BM049429SC001":"0.0000","BM049411SC003":"286.9481"},{"Metabolite":"Octadecanamide","BM049394SC004":"1436.2841","BM049429SC001":"67.1916","BM049411SC003":"37.9769"},{"Metabolite":"Pheniramine","BM049394SC004":"562.5140","BM049429SC001":"1384.4600","BM049411SC003":"653.1684"},{"Metabolite":"Phosphite","BM049394SC004":"92.3676","BM049429SC001":"317.4915","BM049411SC003":"127.0230"},{"Metabolite":"Phosphoric acid","BM049394SC004":"877.8574","BM049429SC001":"1999.9622","BM049411SC003":"1714.1029"},{"Metabolite":"Polysorbate 60","BM049394SC004":"362.4946","BM049429SC001":"2427.7091","BM049411SC003":"104.9135"},{"Metabolite":"Spermidine","BM049394SC004":"38990.5865","BM049429SC001":"6731.3870","BM049411SC003":"18780.2143"},{"Metabolite":"Spermine","BM049394SC004":"23.1878","BM049429SC001":"40.6713","BM049411SC003":"663.1686"},{"Metabolite":"S-Phenylmercapturic acid","BM049394SC004":"412.5647","BM049429SC001":"62.6402","BM049411SC003":"81.1023"},{"Metabolite":"Taurine","BM049394SC004":"318.4182","BM049429SC001":"299.3381","BM049411SC003":"102.4179"},{"Metabolite":"Thymidine 3^_5^-cyclic 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