{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000221","ANALYSIS_ID":"AN000328","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":"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 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. Negative C18"},

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

"Data":[{"Metabolite":"1-(2E_6E-phytadienyl)-2-(2E_6E-phytadienyl)-sn-glycero-3-phosphocholine","BM049394SC004":"697.2111","BM049429SC001":"271.7892","BM049411SC003":"185.1338"},{"Metabolite":"Cyclopassifloside VII","BM049394SC004":"675.4060","BM049429SC001":"0.0000","BM049411SC003":"6.1144"},{"Metabolite":"Dihydrozeatin-9-N-glucoside-O-glucoside","BM049394SC004":"530.6018","BM049429SC001":"570.8102","BM049411SC003":"84.1046"},{"Metabolite":"Evasterioside E","BM049394SC004":"2442.3706","BM049429SC001":"31.4246","BM049411SC003":"50.3428"},{"Metabolite":"Gingerglycolipid B","BM049394SC004":"796.9873","BM049429SC001":"0.0000","BM049411SC003":"0.0000"},{"Metabolite":"Megalomicin B","BM049394SC004":"4115.6411","BM049429SC001":"6612.9672","BM049411SC003":"484.0743"},{"Metabolite":"Neocasomorphin","BM049394SC004":"4225.2320","BM049429SC001":"113.8715","BM049411SC003":"152.4182"},{"Metabolite":"PC(16:0/5:0(COOH))","BM049394SC004":"351.7045","BM049429SC001":"2.9158","BM049411SC003":"10.8483"},{"Metabolite":"Phenformin","BM049394SC004":"449.1076","BM049429SC001":"134.6065","BM049411SC003":"29.2300"},{"Metabolite":"PS(20:3(8Z_11Z_14Z)/0:0)","BM049394SC004":"592.0977","BM049429SC001":"319.2372","BM049411SC003":"39.3507"},{"Metabolite":"PS(20:3(8Z_11Z_14Z)/0:0)_1","BM049394SC004":"366.1264","BM049429SC001":"516.8746","BM049411SC003":"222.8173"},{"Metabolite":"PS(21:0/0:0)","BM049394SC004":"1077.0463","BM049429SC001":"40.5113","BM049411SC003":"7.2310"},{"Metabolite":"PS(21:0/0:0)_1","BM049394SC004":"1363.4347","BM049429SC001":"368.3055","BM049411SC003":"342.1764"},{"Metabolite":"PS(22:1(11Z)/0:0)","BM049394SC004":"931.5299","BM049429SC001":"0.0000","BM049411SC003":"10.0384"},{"Metabolite":"Vignatic acid A","BM049394SC004":"387.8382","BM049429SC001":"147.6978","BM049411SC003":"170.1651"},{"Metabolite":"197.060476_8.162866667","BM049394SC004":"290.3808725","BM049429SC001":"216.2473498","BM049411SC003":"100.590187"},{"Metabolite":"169.0884532_3.39205","BM049394SC004":"115.7672996","BM049429SC001":"113.8517466","BM049411SC003":"118.1733398"},{"Metabolite":"528.3080347_11.63933333","BM049394SC004":"1957.174722","BM049429SC001":"1305.618093","BM049411SC003":"820.8563253"},{"Metabolite":"164.0719899_3.39205","BM049394SC004":"142.3563031","BM049429SC001":"140.8409122","BM049411SC003":"28.07427199"},{"Metabolite":"540.3293522_11.37383333","BM049394SC004":"1487.010201","BM049429SC001":"1300.474876","BM049411SC003":"107.6009788"},{"Metabolite":"478.2915402_11.55636667","BM049394SC004":"997.7163207","BM049429SC001":"785.9975171","BM049411SC003":"390.8010268"},{"Metabolite":"524.2766613_10.80133333","BM049394SC004":"5519.785989","BM049429SC001":"4724.469984","BM049411SC003":"951.258738"},{"Metabolite":"476.2763965_10.84281667","BM049394SC004":"1223.507098","BM049429SC001":"1228.159801","BM049411SC003":"393.1616229"},{"Metabolite":"208.0976367_10.41966667","BM049394SC004":"1991.077405","BM049429SC001":"1871.061481","BM049411SC003":"1038.460147"},{"Metabolite":"672.1366554_10.39478333","BM049394SC004":"37.41891479","BM049429SC001":"102.0421152","BM049411SC003":"84.79765933"},{"Metabolite":"500.2762336_10.85111667","BM049394SC004":"4367.954156","BM049429SC001":"3800.574804","BM049411SC003":"2013.756183"},{"Metabolite":"210.0781561_9.689533333","BM049394SC004":"96.73576265","BM049429SC001":"115.657688","BM049411SC003":"357.1609939"},{"Metabolite":"526.2922932_11.08343333","BM049394SC004":"3479.717582","BM049429SC001":"2816.894495","BM049411SC003":"966.8831079"},{"Metabolite":"619.2876334_10.00481667","BM049394SC004":"876.0341288","BM049429SC001":"774.3645706","BM049411SC003":"335.9127706"},{"Metabolite":"564.3291788_10.9009","BM049394SC004":"1563.024558","BM049429SC001":"1588.273851","BM049411SC003":"79.66470403"},{"Metabolite":"599.3181467_11.64763333","BM049394SC004":"739.8728767","BM049429SC001":"545.7978954","BM049411SC003":"182.0172049"},{"Metabolite":"791.5826922_13.7053","BM049394SC004":"0","BM049429SC001":"12.25319744","BM049411SC003":"0"},{"Metabolite":"877.6634991_13.7053","BM049394SC004":"1793.602184","BM049429SC001":"1483.25882","BM049411SC003":"1050.413274"},{"Metabolite":"808.5741681_13.7053","BM049394SC004":"2434.817379","BM049429SC001":"2661.237157","BM049411SC003":"149.3483007"},{"Metabolite":"671.266041_12.83411667","BM049394SC004":"233.4288807","BM049429SC001":"135.1654062","BM049411SC003":"186.7515464"},{"Metabolite":"441.2029728_13.1328","BM049394SC004":"4117.55128","BM049429SC001":"2320.181377","BM049411SC003":"625.1442895"},{"Metabolite":"891.5784301_13.7053","BM049394SC004":"130.8259508","BM049429SC001":"39.02924838","BM049411SC003":"0"},{"Metabolite":"122.0345828_18.57571667","BM049394SC004":"23.62778643","BM049429SC001":"18.43657827","BM049411SC003":"37.09574827"},{"Metabolite":"826.56188_19.38881667","BM049394SC004":"24111.83766","BM049429SC001":"9105.584096","BM049411SC003":"25338.67403"},{"Metabolite":"885.5492237_15.87913333","BM049394SC004":"62493.27595","BM049429SC001":"23944.60833","BM049411SC003":"39485.55544"},{"Metabolite":"859.5707156_13.7053","BM049394SC004":"622.9691362","BM049429SC001":"247.845041","BM049411SC003":"0"},{"Metabolite":"906.6184419_15.55555","BM049394SC004":"692.6487387","BM049429SC001":"370.8073786","BM049411SC003":"2580.147767"},{"Metabolite":"642.3609948_11.90483333","BM049394SC004":"282.4222284","BM049429SC001":"221.4331021","BM049411SC003":"0"},{"Metabolite":"720.4086886_11.97121667","BM049394SC004":"1063.071896","BM049429SC001":"1000.554625","BM049411SC003":"0"},{"Metabolite":"710.3860773_11.89655","BM049394SC004":"427.3623895","BM049429SC001":"336.4351876","BM049411SC003":"0"},{"Metabolite":"685.3575101_11.77208333","BM049394SC004":"298.5545083","BM049429SC001":"249.7623378","BM049411SC003":"0"},{"Metabolite":"694.392325_11.81356667","BM049394SC004":"1501.922017","BM049429SC001":"1373.450155","BM049411SC003":"0"},{"Metabolite":"638.3659774_12.06248333","BM049394SC004":"2363.713247","BM049429SC001":"1795.215873","BM049411SC003":"0"},{"Metabolite":"698.2860766_12.83411667","BM049394SC004":"741.9280382","BM049429SC001":"621.8919469","BM049411SC003":"585.9389256"},{"Metabolite":"681.2951164_12.83411667","BM049394SC004":"640.5255205","BM049429SC001":"513.4134858","BM049411SC003":"443.6861704"},{"Metabolite":"694.4286295_12.66816667","BM049394SC004":"886.8874226","BM049429SC001":"558.131082","BM049411SC003":"0"},{"Metabolite":"706.3565028_12.06248333","BM049394SC004":"445.6185401","BM049429SC001":"275.1364179","BM049411SC003":"0"},{"Metabolite":"664.385352_12.21183333","BM049394SC004":"2826.111591","BM049429SC001":"2066.027279","BM049411SC003":"0"},{"Metabolite":"153.0657071_3.39205","BM049394SC004":"149.2114854","BM049429SC001":"137.9730817","BM049411SC003":"152.84719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29SC001":"1193.175147","BM049411SC003":"1385.02007"},{"Metabolite":"232.0123074_0.952716667","BM049394SC004":"915.0323472","BM049429SC001":"853.1343133","BM049411SC003":"368.602419"},{"Metabolite":"130.0173513_0.952716667","BM049394SC004":"271.1314197","BM049429SC001":"249.8465622","BM049411SC003":"118.1825625"},{"Metabolite":"246.02688_0.952716667","BM049394SC004":"409.9921381","BM049429SC001":"311.4540906","BM049411SC003":"162.4610923"},{"Metabolite":"233.008737_0.952716667","BM049394SC004":"1512.246576","BM049429SC001":"1370.874935","BM049411SC003":"606.4311615"},{"Metabolite":"248.0237148_0.952716667","BM049394SC004":"1556.841404","BM049429SC001":"1488.285244","BM049411SC003":"693.075849"},{"Metabolite":"274.0210645_0.952716667","BM049394SC004":"873.8666534","BM049429SC001":"839.8307275","BM049411SC003":"389.7845772"},{"Metabolite":"197.8825131_0.952716667","BM049394SC004":"0","BM049429SC001":"0","BM049411SC003":"232.7433043"},{"Metabolite":"226.993515_1.110366667","BM049394SC004":"568.9949311","BM049429SC001":"580.0317966","BM049411SC003":"218.2565232"},{"Metabolite":"347.0393316_1.185033333","BM049394SC004":"1310.991133","BM049429SC001":"1270.634231","BM049411SC003":"37.50590128"},{"Metabolite":"346.0547803_1.2929","BM049394SC004":"1223.109686","BM049429SC001":"1107.325229","BM049411SC003":"355.9744265"},{"Metabolite":"558.0635203_0.9942","BM049394SC004":"588.280334","BM049429SC001":"582.6259494","BM049411SC003":"109.7723703"},{"Metabolite":"114.056106_1.027383333","BM049394SC004":"194.251182","BM049429SC001":"152.8318773","BM049411SC003":"12.70109283"},{"Metabolite":"323.0283525_1.043983333","BM049394SC004":"422.9841912","BM049429SC001":"415.8731424","BM049411SC003":"78.2717081"}],

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