#METABOLOMICS WORKBENCH amitch_20150921_9656521_mwtab.txt DATATRACK_ID:382 STUDY_ID:ST000248 ANALYSIS_ID:AN000391 PROJECT_ID:PR000200 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Metabolic heterogeneity in Glioblastoma PR:PROJECT_SUMMARY Glioblastoma (GB) is the most common and complex primary brain tumor in adults PR:PROJECT_SUMMARY has a dismal prognosis, which is attributed largely to the extreme PR:PROJECT_SUMMARY in the cells that make up the cancer and the continual molecular, genetic and PR:PROJECT_SUMMARY adaptations driving tumor initiation, propagation and resistance to PR:PROJECT_SUMMARY treatments. The most important clinical target to prevent these mechanisms of PR:PROJECT_SUMMARY propagation and disease recurrence may be a subset of tumor cells, cancer stem PR:PROJECT_SUMMARY Hence, identifying targetable key features of this population is of great PR:PROJECT_SUMMARY for the elaboration of strategies to prevent disease initiation and propagation PR:PROJECT_SUMMARY well as recurrence post treatments. In response to i) the limited success to PR:PROJECT_SUMMARY GB that remains universally fatal, ii) the evidences pointing to tumor PR:PROJECT_SUMMARY as the greatest obstacle to achieve therapeutic efficacy and iii) the PR:PROJECT_SUMMARY understanding and importance of bioenergetics in tumor biology and the critical PR:PROJECT_SUMMARY to integrate metabolism into treatment paradigms, we propose a new model PR:PROJECT_SUMMARY in the unique and unprecedented hypothesis of an association between GB PR:PROJECT_SUMMARY a distinct slow-cycling cancer stem cell subpopulation and metabolic PR:INSTITUTE University of Florida PR:DEPARTMENT McKnight Brain Institute, Neurosurgery PR:LAST_NAME Deleyrolle PR:FIRST_NAME Loic PR:ADDRESS #N/A PR:EMAIL l.deleyrolle@gmail.com PR:PHONE 352-682-1961 #STUDY ST:STUDY_TITLE Metabolic heterogeneity in Glioblastoma ST:STUDY_TYPE Multiple patient-derived cell lines screening ST:STUDY_SUMMARY 2 cell populations [slow and fast-cycling cells] were isolated from 3 different ST:STUDY_SUMMARY glioblastoma stem cell lines [L0, L1, L2]. ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LABORATORY Garrett Lab ST:LAST_NAME Deleyrolle ST:FIRST_NAME Loic ST:ADDRESS R3-226 Academic Research Building, Department of Biochemistry and Molecular ST:ADDRESS PO Box 100245, Gainesville, FL 32610-0245 ST:EMAIL l.deleyrolle@gmail.com ST:PHONE - ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 6 ST:STUDY_COMMENTS Line names: L0, L1 & L2. Subpopulation names: slow-cycling cells [S], ST:STUDY_COMMENTS cell [F]. Sample list: L0-S, L0-F, L1-S, L1-F, L2-S, L2-F #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:SPECIES_GROUP Human #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - L0-fast Cell population:Fast-cycling cells SUBJECT_SAMPLE_FACTORS - L1-fast Cell population:Fast-cycling cells SUBJECT_SAMPLE_FACTORS - L2-fast Cell population:Fast-cycling cells SUBJECT_SAMPLE_FACTORS - L0-slow Cell population:Slow-cyling cells SUBJECT_SAMPLE_FACTORS - L1-slow Cell population:Slow-cyling cells SUBJECT_SAMPLE_FACTORS - L2-slow Cell population:Slow-cyling cells #COLLECTION CO:COLLECTION_SUMMARY - CO:COLLECTION_PROTOCOL_FILENAME Deleyrolle_Collection.txt CO:SAMPLE_TYPE Cells #TREATMENT TR:TREATMENT_SUMMARY - TR:TREATMENT_PROTOCOL_FILENAME Deleyrolle_Treatment_File.txt #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME Metabolomics_LCMSProtocol.pdf SP:SAMPLEPREP_PROTOCOL_COMMENTS Appendix A - Internal Standard Prep GLCMS.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm, 2um) CH:METHODS_FILENAME Metabolomics_LCMSProtocol.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Garrett Lab AN:DETECTOR_TYPE Orbitrap #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples L0-fast L1-fast L2-fast L0-slow L1-slow L2-slow Factors Cell population:Fast-cycling cells Cell population:Fast-cycling cells Cell population:Fast-cycling cells Cell population:Slow-cyling cells Cell population:Slow-cyling cells Cell population:Slow-cyling cells 1-AMINOCYCLOPROPANE-1-CARBOXYLATE 176000.0000 131000.0000 394000.0000 183000.0000 517000.0000 283000.0000 3^-CMP 25400.0000 20200.0000 35500.0000 11900.0000 79600.0000 138000.0000 4-AMINOBUTANOATE 538000.0000 442000.0000 523000.0000 647000.0000 480000.0000 536000.0000 4-IMIDAZOLEACETIC ACID 69200.0000 57100.0000 67700.0000 60800.0000 70100.0000 73900.0000 5-OXO-L-PROLINE 580000.0000 807000.0000 1220000.0000 1140000.0000 1240000.0000 909000.0000 Adenine 1090000.0000 962000.0000 1320000.0000 871000.0000 2140000.0000 2130000.0000 Adenosine 1230000.0000 3410000.0000 6180000.0000 3130000.0000 4680000.0000 2210000.0000 ADENOSINE 5^-MONOPHOSPHATE 1370000.0000 887000.0000 2920000.0000 759000.0000 3750000.0000 3230000.0000 AGMATINE SULFATE 537000.0000 532000.0000 536000.0000 533000.0000 435000.0000 499000.0000 ALPHA-AMINOADIPATE 57300.0000 34500.0000 65400.0000 25600.0000 84600.0000 63800.0000 Arginine 2900000.0000 1870000.0000 6170000.0000 2290000.0000 8900000.0000 3830000.0000 BETAINE 16000000.0000 13700000.0000 14600000.0000 15400000.0000 13700000.0000 16600000.0000 Caffeine-D3 9310000.0000 7000000.0000 10200000.0000 8950000.0000 10400000.0000 8710000.0000 CMP 196000.0000 129000.0000 521000.0000 79400.0000 1030000.0000 721000.0000 Creatine-D3 7280000.0000 5300000.0000 7650000.0000 6870000.0000 8240000.0000 6510000.0000 Creatinine 147000.0000 275000.0000 413000.0000 575000.0000 245000.0000 341000.0000 CYTIDINE 555000.0000 233000.0000 410000.0000 300000.0000 704000.0000 206000.0000 CYTOSINE 1490000.0000 1320000.0000 1320000.0000 1150000.0000 1430000.0000 1420000.0000 D-(-)-ARABINOSE 1180000.0000 886000.0000 825000.0000 767000.0000 1150000.0000 1210000.0000 D-(+)-GLUCOSAMINE 1610000.0000 902000.0000 2240000.0000 654000.0000 2590000.0000 1820000.0000 D-GLUCOSAMINE 6-PHOSPHATE 348000.0000 176000.0000 307000.0000 228000.0000 347000.0000 587000.0000 D-GLUCOSE-6-PHOSPHATE 808000.0000 359000.0000 501000.0000 356000.0000 615000.0000 1490000.0000 DIETHANOLAMINE 1820000.0000 1520000.0000 1860000.0000 2130000.0000 1880000.0000 1390000.0000 Glutamine 505000.0000 458000.0000 1160000.0000 372000.0000 1060000.0000 989000.0000 GLYCEROL 1840000.0000 1260000.0000 2100000.0000 1190000.0000 2860000.0000 2470000.0000 GMP 500000.0000 376000.0000 1710000.0000 355000.0000 2790000.0000 1790000.0000 GUANINE 1430000.0000 560000.0000 1020000.0000 550000.0000 2820000.0000 2110000.0000 Guanosine 10900000.0000 3610000.0000 8500000.0000 5920000.0000 13800000.0000 13700000.0000 HYPOXANTHINE 3490000.0000 1190000.0000 4220000.0000 607000.0000 8320000.0000 6480000.0000 L-HISTIDINOL 561000.0000 661000.0000 559000.0000 878000.0000 551000.0000 448000.0000 L-Isoleucine 1750000.0000 854000.0000 1800000.0000 1190000.0000 2300000.0000 3480000.0000 L-METHIONINE 734000.0000 329000.0000 753000.0000 317000.0000 1280000.0000 1170000.0000 L-ORNITHINE 408000.0000 257000.0000 325000.0000 420000.0000 314000.0000 691000.0000 LysoPC(20:4(8Z_11Z_14Z_17Z)) 473000.0000 95400.0000 110000.0000 89000.0000 199000.0000 662000.0000 MANNOSE 9550000.0000 7660000.0000 12900000.0000 4970000.0000 13400000.0000 10300000.0000 N-ACETYL-D-GALACTOSAMINE 427000.0000 313000.0000 499000.0000 355000.0000 502000.0000 440000.0000 N-ACETYLNEURAMINATE 881000.0000 688000.0000 1990000.0000 1130000.0000 2770000.0000 1520000.0000 N-ACETYLPUTRESCINE 2680000.0000 2540000.0000 3140000.0000 3090000.0000 3030000.0000 2550000.0000 NICOTINAMIDE 879000.0000 670000.0000 1460000.0000 207000.0000 2140000.0000 2090000.0000 N-METHYL-D-ASPARTIC ACID 1040000.0000 1050000.0000 4010000.0000 1140000.0000 6530000.0000 1730000.0000 NORLEUCINE 2360000.0000 1420000.0000 3150000.0000 1870000.0000 5300000.0000 3120000.0000 Phenylalanine 5180000.0000 2460000.0000 4970000.0000 2430000.0000 7780000.0000 7280000.0000 Phenylalanine-HCOOH 955000.0000 482000.0000 921000.0000 447000.0000 1430000.0000 1380000.0000 PHOSPHOCHOLINE 1800000.0000 1620000.0000 5770000.0000 327000.0000 6780000.0000 10400000.0000 Proline 2000000.0000 1770000.0000 3430000.0000 1390000.0000 4640000.0000 4650000.0000 PUTRESCINE 3350000.0000 3880000.0000 3490000.0000 3600000.0000 3260000.0000 1930000.0000 SPERMIDINE 10400000.0000 13100000.0000 26300000.0000 10600000.0000 38900000.0000 63800000.0000 SPERMINE 47600000.0000 26200000.0000 57100000.0000 27800000.0000 73100000.0000 75000000.0000 Threonine 259000.0000 258000.0000 526000.0000 460000.0000 694000.0000 337000.0000 TRANS-CINNAMATE 621000.0000 694000.0000 560000.0000 632000.0000 601000.0000 611000.0000 Tryptophan 1060000.0000 494000.0000 961000.0000 454000.0000 1330000.0000 1380000.0000 Tryptophan-2_3_3-D3 70100000.0000 50100000.0000 69400000.0000 64200000.0000 78100000.0000 61000000.0000 Tryptophan-2_3_3-D3-NH3 23100000.0000 17000000.0000 23400000.0000 21500000.0000 25900000.0000 20100000.0000 Tyrosine 675000.0000 375000.0000 808000.0000 424000.0000 1280000.0000 965000.0000 UMP 193000.0000 118000.0000 638000.0000 42500.0000 1070000.0000 754000.0000 URACIL 266000.0000 240000.0000 300000.0000 322000.0000 374000.0000 325000.0000 URIDINE 1010000.0000 424000.0000 1080000.0000 232000.0000 2090000.0000 2270000.0000 UROCANATE 242000.0000 406000.0000 518000.0000 418000.0000 489000.0000 395000.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1-AMINOCYCLOPROPANE-1-CARBOXYLATE 102.0557 0.96 UFLORIDA_MS_RI 535 C01234 UFLORIDA_FEATURE 3'-CMP 324.0591 1.65 UFLORIDA_MS_RI 6131 C05822 UFLORIDA_FEATURE 4-AMINOBUTANOATE 104.0712 0.82 UFLORIDA_MS_RI 119 C00334 UFLORIDA_FEATURE 4-IMIDAZOLEACETIC ACID 127.0505 1.06 UFLORIDA_MS_RI 96215 C02835 UFLORIDA_FEATURE 5-OXO-L-PROLINE 130.0502 1.94 UFLORIDA_MS_RI 7405 C01879 UFLORIDA_FEATURE Adenine 136.0621 1.69 UFLORIDA_MS_RI 190 C00147 UFLORIDA_FEATURE Adenosine 268.1041 6.00 UFLORIDA_MS_RI 60961 C00212 UFLORIDA_FEATURE ADENOSINE 5'-MONOPHOSPHATE 348.0701 1.78 UFLORIDA_MS_RI 6083 C00020 UFLORIDA_FEATURE AGMATINE SULFATE 131.1294 0.78 UFLORIDA_MS_RI 199 C00179 UFLORIDA_FEATURE ALPHA-AMINOADIPATE 162.0761 0.79 UFLORIDA_MS_RI 469 C00956 UFLORIDA_FEATURE Arginine 175.1192 0.78 UFLORIDA_MS_RI 6322 C00062 UFLORIDA_FEATURE BETAINE 118.0867 0.87 UFLORIDA_MS_RI 247 C00719 UFLORIDA_FEATURE Caffeine-D3 198.1065 7.98 UFLORIDA_MS_RI 13001298 UFLORIDA_FEATURE CMP 324.0591 1.13 UFLORIDA_MS_RI 6131 C00055 UFLORIDA_FEATURE Creatine-D3 135.0960 0.97 UFLORIDA_MS_RI UFLORIDA_FEATURE Creatinine 114.0666 1.04 UFLORIDA_MS_RI 588 C00791 UFLORIDA_FEATURE CYTIDINE 244.0929 1.84 UFLORIDA_MS_RI 6175 C00475 UFLORIDA_FEATURE CYTOSINE 112.0509 0.95 UFLORIDA_MS_RI 597 C00380 UFLORIDA_FEATURE D-(-)-ARABINOSE 173.0422 0.83 UFLORIDA_MS_RI 66308 UFLORIDA_FEATURE D-(+)-GLUCOSAMINE 180.0869 0.78 UFLORIDA_MS_RI 441477 C08349 UFLORIDA_FEATURE D-GLUCOSAMINE 6-PHOSPHATE 260.0531 0.71 UFLORIDA_MS_RI 440997 C00352 UFLORIDA_FEATURE D-GLUCOSE-6-PHOSPHATE 261.0373 0.71 UFLORIDA_MS_RI 5958 C00092 UFLORIDA_FEATURE DIETHANOLAMINE 106.0868 0.80 UFLORIDA_MS_RI 8113 C06772 UFLORIDA_FEATURE Glutamine 147.0765 0.78 UFLORIDA_MS_RI 5961 C00303 UFLORIDA_FEATURE GLYCEROL 115.0370 0.84 UFLORIDA_MS_RI 753 C00116 UFLORIDA_FEATURE GMP 364.0652 2.04 UFLORIDA_MS_RI 6804 C00144 UFLORIDA_FEATURE GUANINE 152.0567 1.68 UFLORIDA_MS_RI 764 C00242 UFLORIDA_FEATURE Guanosine 284.0987 6.38 UFLORIDA_MS_RI 6802 C00387 UFLORIDA_FEATURE HYPOXANTHINE 137.0460 2.17 UFLORIDA_MS_RI 790 C00262 UFLORIDA_FEATURE L-HISTIDINOL 142.0976 0.76 UFLORIDA_MS_RI 165271 C00860 UFLORIDA_FEATURE L-Isoleucine 132.1021 2.48 UFLORIDA_MS_RI 6306 C16434 UFLORIDA_FEATURE L-METHIONINE 150.0585 1.54 UFLORIDA_MS_RI 6137 C00073 UFLORIDA_FEATURE L-ORNITHINE 133.0974 0.69 UFLORIDA_MS_RI 6262 C00077 UFLORIDA_FEATURE LysoPC(20:4(8Z,11Z,14Z,17Z)) 544.3376 13.65 UFLORIDA_MS_RI 53480469 UFLORIDA_FEATURE MANNOSE 203.0528 0.78 UFLORIDA_MS_RI 18950 C00159 UFLORIDA_FEATURE N-ACETYL-D-GALACTOSAMINE 244.0793 0.88 UFLORIDA_MS_RI 35717 C01132 UFLORIDA_FEATURE N-ACETYLNEURAMINATE 310.1132 0.82 UFLORIDA_MS_RI 439197 C00270 UFLORIDA_FEATURE N-ACETYLPUTRESCINE 131.1182 1.29 UFLORIDA_MS_RI 122356 C02714 UFLORIDA_FEATURE NICOTINAMIDE 123.0557 1.78 UFLORIDA_MS_RI 936 C00153 UFLORIDA_FEATURE N-METHYL-D-ASPARTIC ACID 148.0605 0.80 UFLORIDA_MS_RI 22880 C12269 UFLORIDA_FEATURE NORLEUCINE 132.1021 2.92 UFLORIDA_MS_RI 21236 C01933 UFLORIDA_FEATURE Phenylalanine 166.0866 6.53 UFLORIDA_MS_RI 6140 C02057 UFLORIDA_FEATURE Phenylalanine-HCOOH 120.0811 6.53 UFLORIDA_MS_RI C02057-COOH UFLORIDA_FEATURE PHOSPHOCHOLINE 184.0736 0.78 UFLORIDA_MS_RI 135437 UFLORIDA_FEATURE Proline 116.0711 0.91 UFLORIDA_MS_RI 145742 C16435 UFLORIDA_FEATURE PUTRESCINE 89.1080 0.73 UFLORIDA_MS_RI 1045 C00134 UFLORIDA_FEATURE SPERMIDINE 146.1654 0.71 UFLORIDA_MS_RI 1102 C00315 UFLORIDA_FEATURE SPERMINE 203.2233 0.75 UFLORIDA_MS_RI 1103 C00750 UFLORIDA_FEATURE Threonine 120.0659 0.78 UFLORIDA_MS_RI 6288 C00188 UFLORIDA_FEATURE TRANS-CINNAMATE 149.0597 9.89 UFLORIDA_MS_RI 444539 C00423 UFLORIDA_FEATURE Tryptophan 205.0973 7.79 UFLORIDA_MS_RI 6305 C00806 UFLORIDA_FEATURE Tryptophan-2,3,3-D3 208.1161 7.79 UFLORIDA_MS_RI UFLORIDA_FEATURE Tryptophan-2,3,3-D3-NH3 191.0895 7.79 UFLORIDA_MS_RI UFLORIDA_FEATURE Tyrosine 182.0813 3.74 UFLORIDA_MS_RI 6057 C01536 UFLORIDA_FEATURE UMP 325.0434 1.28 UFLORIDA_MS_RI 6030 C00105 UFLORIDA_FEATURE URACIL 113.0350 1.52 UFLORIDA_MS_RI 1174 C00106 UFLORIDA_FEATURE URIDINE 267.0589 3.04 UFLORIDA_MS_RI 6029 C00299 UFLORIDA_FEATURE UROCANATE 139.0505 2.23 UFLORIDA_MS_RI 1549103 UFLORIDA_FEATURE METABOLITES_END #END