{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000221","ANALYSIS_ID":"AN000329","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":"HILIC","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Waters Acquity","COLUMN_NAME":"ethylene-bridged hybrid 2.1 150 mm, 1.7 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 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 HILEC"},

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

"Data":[{"Metabolite":"10-alpha-methoxy-9_10-dihydrolysergol","BM049394SC004":"1181.3027","BM049429SC001":"1064.6401","BM049411SC003":"4036.4191"},{"Metabolite":"1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol","BM049394SC004":"2871.3914","BM049429SC001":"798.3937","BM049411SC003":"493.3160"},{"Metabolite":"11-Chloro-8E_10E-undecadien-1-ol","BM049394SC004":"130.5816","BM049429SC001":"804.9973","BM049411SC003":"234.5797"},{"Metabolite":"(11Z)-eicoseneoylcarnitine","BM049394SC004":"25525.2137","BM049429SC001":"33915.3272","BM049411SC003":"27458.2708"},{"Metabolite":"12-amino-dodecanoic acid","BM049394SC004":"2730.1458","BM049429SC001":"4138.7099","BM049411SC003":"11417.0920"},{"Metabolite":"1^_2^-Dihydro-1_1^-dimethyl-2^-oxo-4_4^-bipyridinium(1+)","BM049394SC004":"98.7302","BM049429SC001":"103.8364","BM049411SC003":"55.5638"},{"Metabolite":"13-HDoHE","BM049394SC004":"632.8130","BM049429SC001":"617.6514","BM049411SC003":"3765.3070"},{"Metabolite":"14_15-HxA3-D(11S)","BM049394SC004":"1271.3910","BM049429SC001":"535.2096","BM049411SC003":"360.9632"},{"Metabolite":"16:2-Glc-Cholesterol","BM049394SC004":"3538.8331","BM049429SC001":"770.3460","BM049411SC003":"1482.2612"},{"Metabolite":"1-(8-[3]-ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol","BM049394SC004":"268.9800","BM049429SC001":"87.7102","BM049411SC003":"417.3957"},{"Metabolite":"1_9-Nonanedithiol","BM049394SC004":"2266.6234","BM049429SC001":"2140.8326","BM049411SC003":"1488.1919"},{"Metabolite":"22:2-Glc-Campesterol","BM049394SC004":"442.4316","BM049429SC001":"2709.2195","BM049411SC003":"681.1576"},{"Metabolite":"24_24-difluoro-1alpha_25-dihydroxy-26_27-dimethyl-24a-homovitamin D3 / 24_24-difluoro-1alpha_25-dihydroxy-26_27-dimethyl-24a-homocholecalciferol","BM049394SC004":"519.4331","BM049429SC001":"634.5351","BM049411SC003":"1765.7646"},{"Metabolite":"24_25-epoxy-cholesterol(d6)","BM049394SC004":"4257.8601","BM049429SC001":"7438.4029","BM049411SC003":"13772.1866"},{"Metabolite":"2_4-Dodecadienoic acid pyrrolidide","BM049394SC004":"185.8198","BM049429SC001":"216.4038","BM049411SC003":"1588.6310"},{"Metabolite":"2_6-Diisopropylnaphthalene","BM049394SC004":"472.1689","BM049429SC001":"17046.1834","BM049411SC003":"1850.7481"},{"Metabolite":"2-(9R-(15Z-docosenoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid","BM049394SC004":"51.5981","BM049429SC001":"86.2387","BM049411SC003":"16.6132"},{"Metabolite":"35S-Methylokadaic acid 7-hexadecanoate","BM049394SC004":"122.8509","BM049429SC001":"146.9203","BM049411SC003":"4393.7917"},{"Metabolite":"3beta-Acetoxy-19alpha-hydroxy-12-ursene","BM049394SC004":"2502.6472","BM049429SC001":"3734.8931","BM049411SC003":"7321.0422"},{"Metabolite":"(3R_7R)-1_3_7-Octanetriol","BM049394SC004":"5530.9517","BM049429SC001":"6716.9399","BM049411SC003":"17828.8446"},{"Metabolite":"5^-(3^_4^-Dihydroxyphenyl)-gamma-valerolactone sulfate","BM049394SC004":"3166.3786","BM049429SC001":"2316.8303","BM049411SC003":"663.5735"},{"Metabolite":"5_7_3^_4^_5^-Pentahydroxy-3_6_8-trimethoxyflavone","BM049394SC004":"746.4371","BM049429SC001":"573.3915","BM049411SC003":"1615.7466"},{"Metabolite":"7-Chloro-6-demethylcepharadione B","BM049394SC004":"645.8373","BM049429SC001":"655.0428","BM049411SC003":"186.2181"},{"Metabolite":"9_10_12_13-tetrabromo-stearic acid","BM049394SC004":"34342.9894","BM049429SC001":"23998.8491","BM049411SC003":"17387.0955"},{"Metabolite":"Acenocoumarol","BM049394SC004":"232.5483","BM049429SC001":"507.0273","BM049411SC003":"877.9724"},{"Metabolite":"Albanol B","BM049394SC004":"154.1132","BM049429SC001":"515.6545","BM049411SC003":"877.8928"},{"Metabolite":"alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid","BM049394SC004":"17.7254","BM049429SC001":"58.0872","BM049411SC003":"440.4073"},{"Metabolite":"Araliacerebroside","BM049394SC004":"32311.0708","BM049429SC001":"7333.3501","BM049411SC003":"7429.1191"},{"Metabolite":"Aripiprazole","BM049394SC004":"2979.9961","BM049429SC001":"72.5667","BM049411SC003":"98.2687"},{"Metabolite":"Astaxanthin glucoside","BM049394SC004":"6.8469","BM049429SC001":"1.9042","BM049411SC003":"1892.4985"},{"Metabolite":"Azorhodine 2G","BM049394SC004":"1083.4031","BM049429SC001":"875.7219","BM049411SC003":"223.1677"},{"Metabolite":"Blasticidin S","BM049394SC004":"1002.8085","BM049429SC001":"314.9404","BM049411SC003":"458.3094"},{"Metabolite":"C17 Sphinganine","BM049394SC004":"22.5860","BM049429SC001":"2002.1209","BM049411SC003":"221.4752"},{"Metabolite":"Candesartan","BM049394SC004":"786.2010","BM049429SC001":"3004.2143","BM049411SC003":"1461.2287"},{"Metabolite":"Carbamic acid","BM049394SC004":"58.7894","BM049429SC001":"95.8864","BM049411SC003":"55.6211"},{"Metabolite":"cholesta-5_7_8(14)_22E-tetraen-3-one","BM049394SC004":"3019.7240","BM049429SC001":"565.6465","BM049411SC003":"639.2049"},{"Metabolite":"Cholestanyl glucoside","BM049394SC004":"1936.6034","BM049429SC001":"3193.4655","BM049411SC003":"3391.9519"},{"Metabolite":"Crasseride 2a","BM049394SC004":"7803.0564","BM049429SC001":"6195.8713","BM049411SC003":"1098.3582"},{"Metabolite":"Creatinine","BM049394SC004":"10392.1353","BM049429SC001":"35319.1573","BM049411SC003":"9361.1012"},{"Metabolite":"Delphinidin 3-(6-p-coumaroylglucoside)-5-[6-(malonyl)-4-(rhamnosyl)glucoside)]","BM049394SC004":"45.3071","BM049429SC001":"107.9914","BM049411SC003":"353.8833"},{"Metabolite":"Deterrol stearate","BM049394SC004":"254.6606","BM049429SC001":"307.7568","BM049411SC003":"797.4711"},{"Metabolite":"DG(15:0/0:0/15:0) (d5)","BM049394SC004":"1681.6336","BM049429SC001":"3505.7603","BM049411SC003":"4900.4411"},{"Metabolite":"DG(16:0/0:0/16:0) (d5)","BM049394SC004":"873.8889","BM049429SC001":"6571.8382","BM049411SC003":"5499.5832"},{"Metabolite":"DG(17:0/0:0/17:0) (d5)","BM049394SC004":"547.4498","BM049429SC001":"598.0393","BM049411SC003":"1788.8730"},{"Metabolite":"Didodecyl thiobispropanoate","BM049394SC004":"3587.7885","BM049429SC001":"7324.1045","BM049411SC003":"8724.4407"},{"Metabolite":"Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone","BM049394SC004":"464.2798","BM049429SC001":"317.2458","BM049411SC003":"84.2391"},{"Metabolite":"Emblicanin A","BM049394SC004":"4999.2574","BM049429SC001":"1130.3924","BM049411SC003":"1525.9858"},{"Metabolite":"Enilconazole","BM049394SC004":"55.9811","BM049429SC001":"147.9942","BM049411SC003":"641.1976"},{"Metabolite":"Erythrohydrobupropion","BM049394SC004":"166.3849","BM049429SC001":"161.6231","BM049411SC003":"481.3591"},{"Metabolite":"ETF","BM049394SC004":"174.8111","BM049429SC001":"73.3817","BM049411SC003":"75.8211"},{"Metabolite":"Famprofazone","BM049394SC004":"7827.5476","BM049429SC001":"5468.1500","BM049411SC003":"3480.9992"},{"Metabolite":"Fentanyl","BM049394SC004":"462.3531","BM049429SC001":"537.2163","BM049411SC003":"2588.2917"},{"Metabolite":"Fluorouracil","BM049394SC004":"419.6400","BM049429SC001":"586.5543","BM049411SC003":"323.8812"},{"Metabolite":"(-)-Folicanthine","BM049394SC004":"570.8218","BM049429SC001":"655.2606","BM049411SC003":"1758.0394"},{"Metabolite":"Fukiic acid","BM049394SC004":"54.6032","BM049429SC001":"113.9711","BM049411SC003":"645.4361"},{"Metabolite":"Furano[2^^_3^^:6_7]aurone","BM049394SC004":"225.0134","BM049429SC001":"433.4072","BM049411SC003":"2052.2974"},{"Metabolite":"Ganglioside GA2 (d18:1/9Z-18:1)","BM049394SC004":"244.0480","BM049429SC001":"174.8804","BM049411SC003":"2646.4082"},{"Metabolite":"Glucoconringiin","BM049394SC004":"1371.8152","BM049429SC001":"88.6879","BM049411SC003":"404.3862"},{"Metabolite":"Glucohesperalin","BM049394SC004":"142.7187","BM049429SC001":"392.9255","BM049411SC003":"1441.2014"},{"Metabolite":"Glycerol 1-(5-hydroxydodecanoate)","BM049394SC004":"1994.8223","BM049429SC001":"1953.4635","BM049411SC003":"5510.3227"},{"Metabolite":"Glycerophosphocholine","BM049394SC004":"77408.2770","BM049429SC001":"10703.6306","BM049411SC003":"4230.4888"},{"Metabolite":"Guanosine triphosphate adenosine","BM049394SC004":"7716.6803","BM049429SC001":"1799.8737","BM049411SC003":"2625.6986"},{"Metabolite":"Hydralazine acetone hydrazone","BM049394SC004":"16433.4167","BM049429SC001":"5871.2631","BM049411SC003":"7117.9979"},{"Metabolite":"Isopropyl apiosylglucoside","BM049394SC004":"2833.3650","BM049429SC001":"2539.4401","BM049411SC003":"1334.5741"},{"Metabolite":"L-Olivosyl-oleandolide","BM049394SC004":"335.2431","BM049429SC001":"221.1122","BM049411SC003":"129.9566"},{"Metabolite":"N1_N8-Diacetylspermidine","BM049394SC004":"888.7487","BM049429SC001":"762.2223","BM049411SC003":"3370.9179"},{"Metabolite":"N-[2-(1H-Indol-3-yl)ethyl]docosanamide","BM049394SC004":"1221.4665","BM049429SC001":"1199.2376","BM049411SC003":"6004.5041"},{"Metabolite":"N-Acetyl-L-methionine","BM049394SC004":"16.2537","BM049429SC001":"3547.8452","BM049411SC003":"16.5215"},{"Metabolite":"Naphthalene","BM049394SC004":"2719.8321","BM049429SC001":"779.7247","BM049411SC003":"430.4828"},{"Metabolite":"N-arachidonoyl taurine","BM049394SC004":"850.9786","BM049429SC001":"329.0923","BM049411SC003":"1365.0262"},{"Metabolite":"Nb-Hexacosanoyltryptamine","BM049394SC004":"400.3331","BM049429SC001":"899.1041","BM049411SC003":"5347.0148"},{"Metabolite":"Nb-Lignoceroyltryptamine","BM049394SC004":"156.9210","BM049429SC001":"86.9410","BM049411SC003":"1567.2139"},{"Metabolite":"Nb-Tricosanoyltryptamine","BM049394SC004":"302.9031","BM049429SC001":"431.3814","BM049411SC003":"977.6779"},{"Metabolite":"N-Decanoylglycine","BM049394SC004":"4521.3559","BM049429SC001":"3815.3574","BM049411SC003":"15331.1300"},{"Metabolite":"Nefazodone","BM049394SC004":"303.1277","BM049429SC001":"429.8619","BM049411SC003":"920.5060"},{"Metabolite":"Netilmicin","BM049394SC004":"2523.3834","BM049429SC001":"2935.9105","BM049411SC003":"5884.1910"},{"Metabolite":"N-Methylnicotinium","BM049394SC004":"7174.9967","BM049429SC001":"7444.5532","BM049411SC003":"17239.1311"},{"Metabolite":"Notoginsenoside J","BM049394SC004":"38.6164","BM049429SC001":"21.1971","BM049411SC003":"2172.3967"},{"Metabolite":"N-(tetradecanoyl)-sphing-4-enine-1-(2-aminoethylphosphonate)","BM049394SC004":"661.7743","BM049429SC001":"327.5197","BM049411SC003":"1206.4358"},{"Metabolite":"Oleic acid(d2)","BM049394SC004":"120.9184","BM049429SC001":"706.1661","BM049411SC003":"195.1926"},{"Metabolite":"Ondansetron","BM049394SC004":"969.2671","BM049429SC001":"1255.5785","BM049411SC003":"3981.7826"},{"Metabolite":"Panaxydol linoleate","BM049394SC004":"5708.8866","BM049429SC001":"31987.9814","BM049411SC003":"21275.8915"},{"Metabolite":"PA(O-16:0/12:0)","BM049394SC004":"112.0414","BM049429SC001":"39.6334","BM049411SC003":"530.8989"},{"Metabolite":"PC(O-14:0/O-14:0)","BM049394SC004":"577.5223","BM049429SC001":"3315.2396","BM049411SC003":"1803.8311"},{"Metabolite":"PG(O-20:0/0:0)","BM049394SC004":"351.9092","BM049429SC001":"527.3878","BM049411SC003":"1060.4567"},{"Metabolite":"PI(P-16:0/17:2(9Z_12Z))","BM049394SC004":"10628.0973","BM049429SC001":"777.4423","BM049411SC003":"1440.0287"},{"Metabolite":"Polypropylene glycol (m w 1_200-3_000)","BM049394SC004":"7.2302","BM049429SC001":"43.0548","BM049411SC003":"152.1798"},{"Metabolite":"Primaquine","BM049394SC004":"473.6036","BM049429SC001":"837.0020","BM049411SC003":"1092.8437"},{"Metabolite":"Quercetagetin 7-methyl ether 3-(2^^^-caffeoylglucosyl)-(1->2)-glucuronide","BM049394SC004":"337.2545","BM049429SC001":"955.5706","BM049411SC003":"2889.7285"},{"Metabolite":"Quercetin 3-(2^^-caffeoylglucoside)-(1->2)-(6^^-malonylglucoside)","BM049394SC004":"353.1012","BM049429SC001":"636.7913","BM049411SC003":"2781.3479"},{"Metabolite":"(S)C(S)S-S-Methylcysteine sulfoxide","BM049394SC004":"51.6169","BM049429SC001":"76.5594","BM049411SC003":"131.2829"},{"Metabolite":"Simonin IV","BM049394SC004":"24.4091","BM049429SC001":"37.3892","BM049411SC003":"3148.7939"},{"Metabolite":"Sinalexin","BM049394SC004":"20.4993","BM049429SC001":"20.9760","BM049411SC003":"230.0177"},{"Metabolite":"SM 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