#METABOLOMICS WORKBENCH amitch_20170123_110505 DATATRACK_ID:829 STUDY_ID:ST000555 ANALYSIS_ID:AN000852 PROJECT_ID:PR000375 VERSION 1 CREATED_ON February 15, 2017, 4:56 pm #PROJECT PR:PROJECT_TITLE Drug's effect on cerebral metabolic pool sizes PR:PROJECT_SUMMARY The goal of this project is to analyze the metabolic pool distribution of PR:PROJECT_SUMMARY cerebral metabolites in response to drug administration and withdrawal PR:INSTITUTE University of Florida PR:DEPARTMENT Biochemistry and Molecular Biology PR:LAST_NAME Long PR:FIRST_NAME Joanna PR:ADDRESS 1149 Newell Drive BLDG 59 LG-129 Gainesville, FL 32611 PR:EMAIL jrlong@mbi.ufl.edu PR:PHONE none #STUDY ST:STUDY_TITLE Cocaine administration and withdrawal ST:STUDY_TYPE treatment and control ST:STUDY_SUMMARY The goal of this project is to analyze the metabolic pool distribution of ST:STUDY_SUMMARY cerebral metabolites in response to cocaine administration and withdrawal as ST:STUDY_SUMMARY compared to control ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LABORATORY Biochemistry and Molecular Biology ST:LAST_NAME Downes ST:FIRST_NAME Daniel ST:ADDRESS 1149 Newell Drive BLDG 59 LG-129 Gainesville, FL 32611 ST:EMAIL daniel.downes@neurosurgery.ufl.edu ST:PHONE 321-303-6523 ST:NUM_GROUPS 5 ST:TOTAL_SUBJECTS 12 #SUBJECT SU:SUBJECT_TYPE Long Evans Rat SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10116 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS LongEvans1 LongDNP_001 treatment:acute body weight=339g SUBJECT_SAMPLE_FACTORS LongEvans2 LongDNP_002 treatment:acute body weight=402g SUBJECT_SAMPLE_FACTORS LongEvans3 LongDNP_003 treatment:acute body weight=363g SUBJECT_SAMPLE_FACTORS LongEvans4 LongDNP_004 treatment:acute control body weight=425g SUBJECT_SAMPLE_FACTORS LongEvans5 LongDNP_005 treatment:acute control body weight=380g SUBJECT_SAMPLE_FACTORS LongEvans6 LongDNP_006 treatment:acute control body weight=397g SUBJECT_SAMPLE_FACTORS LongEvans7 LongDNP_007 treatment:withdrawal body weight=447g SUBJECT_SAMPLE_FACTORS LongEvans8 LongDNP_008 treatment:withdrawal body weight=375g SUBJECT_SAMPLE_FACTORS LongEvans9 LongDNP_009 treatment:withdrawal body weight=373g SUBJECT_SAMPLE_FACTORS LongEvans10 LongDNP_010 treatment:withdrawal control body weight=385g SUBJECT_SAMPLE_FACTORS LongEvans11 LongDNP_011 treatment:withdrawal control body weight=407g SUBJECT_SAMPLE_FACTORS LongEvans12 LongDNP_012 treatment:withdrawal control body weight=434g #COLLECTION CO:COLLECTION_SUMMARY harvested, rinsed with cold saline, left hemisphere flash frozen in liquid N2 CO:SAMPLE_TYPE Tissue #TREATMENT TR:TREATMENT_SUMMARY Acute injection = 10mg/kg/cc cocaine i.p, Acute Control = no injection, TR:TREATMENT_SUMMARY Withdrawal = 10mg/kg/cc cocaine i.p daily for 10 days_3days withdrawal, TR:TREATMENT_SUMMARY Withdrawal control = 1ml/kg saline i.p daily for 10 days_3 days withdrawal #SAMPLEPREP SP:SAMPLEPREP_SUMMARY none SP:SAMPLEPREP_PROTOCOL_FILENAME Metabolomics Global_LCMS.pdf;Metabolomics_LCMSProtocol_plasma #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Scientific-Dionex Ultimate 3000 CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm, 2um) CH:METHODS_FILENAME Metabolomics_LCMSProtocol_plasma #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Metabolomics_LCMSProtocol_plasma.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak height MS_METABOLITE_DATA_START Samples LongDNP_001 LongDNP_006 LongDNP_005 LongDNP_007 LongDNP_004 LongDNP_002 LongDNP_003 LongDNP_008 LongDNP_012 LongDNP_009 LongDNP_010 LongDNP_011 Factors treatment:acute treatment:acute control treatment:acute control treatment:withdrawal treatment:acute control treatment:acute treatment:acute treatment:withdrawal treatment:withdrawal control treatment:withdrawal treatment:withdrawal control treatment:withdrawal control 2-AMINOETHYL DIHYDROGEN PHOSPHATE 2260000.00 1910000.00 1920000.00 2080000.00 2180000.00 2090000.00 1930000.00 2050000.00 1990000.00 2140000.00 2150000.00 2040000.00 3-HYDROXY-3-METHYLGLUTARATE 4720000.00 4640000.00 4560000.00 5090000.00 5230000.00 5260000.00 4610000.00 5480000.00 5040000.00 5020000.00 5730000.00 5730000.00 3-methyladipic acid 645000.00 727000.00 920000.00 805000.00 845000.00 709000.00 926000.00 761000.00 579000.00 671000.00 708000.00 704000.00 3-SULFINO-L-ALANINE 1220000.00 1490000.00 1380000.00 1570000.00 1690000.00 1600000.00 2240000.00 1620000.00 1610000.00 1460000.00 1770000.00 1460000.00 3-tert-Butyladipic acid 760000.00 1020000.00 1060000.00 884000.00 1080000.00 926000.00 1020000.00 1030000.00 768000.00 858000.00 1040000.00 886000.00 4-Dodecylbenzenesulfonate 395000.00 371000.00 405000.00 620000.00 228000.00 330000.00 195000.00 307000.00 612000.00 643000.00 625000.00 928000.00 4-GUANIDINOBUTANOATE 425000.00 501000.00 480000.00 472000.00 517000.00 495000.00 452000.00 494000.00 436000.00 423000.00 446000.00 508000.00 4-oxoproline 46100000.00 50300000.00 62300000.00 44700000.00 52900000.00 55400000.00 41900000.00 53300000.00 42600000.00 45300000.00 52300000.00 51500000.00 ADENINE 1110000.00 1160000.00 1050000.00 1180000.00 1390000.00 1140000.00 1080000.00 1450000.00 1130000.00 1160000.00 1380000.00 1890000.00 ALDOPENTOSE 294000.00 301000.00 305000.00 325000.00 436000.00 355000.00 348000.00 323000.00 345000.00 381000.00 286000.00 387000.00 ALPHA-HYDROXYISOBUTYRIC ACID 1170000.00 1530000.00 1580000.00 2180000.00 2060000.00 1580000.00 1820000.00 1820000.00 1530000.00 1580000.00 1780000.00 2260000.00 Arachidonic Acid (20:4) 29700000.00 1010000.00 7020000.00 25600000.00 47200.00 2500000.00 39200.00 49600.00 49900000.00 32000000.00 29300000.00 67500000.00 Ascorbic acid 1140000.00 29800000.00 35300000.00 24700000.00 56900000.00 1290000.00 32300000.00 90300000.00 957000.00 1170000.00 30600000.00 39700000.00 ASPARTATE 221000000.00 235000000.00 247000000.00 209000000.00 244000000.00 223000000.00 239000000.00 219000000.00 216000000.00 222000000.00 219000000.00 229000000.00 AZELAIC ACID 134000.00 173000.00 219000.00 232000.00 301000.00 195000.00 366000.00 195000.00 195000.00 183000.00 249000.00 218000.00 BOC-L-Tyrosine_R1 61100000.00 64300000.00 67900000.00 65000000.00 69200000.00 64000000.00 65500000.00 66700000.00 61800000.00 64800000.00 67000000.00 67900000.00 BOC-L-Tyrosine_R2 42800000.00 44900000.00 48700000.00 45500000.00 48700000.00 46000000.00 47500000.00 48100000.00 43800000.00 45300000.00 48100000.00 48100000.00 CITRAMALATE 192000.00 236000.00 267000.00 264000.00 316000.00 230000.00 234000.00 266000.00 204000.00 254000.00 225000.00 277000.00 CITRATE 24300000.00 26000000.00 30600000.00 30900000.00 30100000.00 25000000.00 32100000.00 30300000.00 23400000.00 26700000.00 32700000.00 24200000.00 CITRIC ACID-13C6 19600000.00 14600000.00 17100000.00 15700000.00 18800000.00 15900000.00 18500000.00 17900000.00 14900000.00 17600000.00 17600000.00 18800000.00 CMP 1440000.00 1670000.00 1930000.00 2530000.00 2360000.00 2350000.00 4110000.00 2050000.00 2120000.00 2090000.00 2690000.00 1880000.00 CREATINE 42500000.00 45400000.00 50900000.00 48700000.00 56100000.00 53300000.00 49000000.00 55200000.00 47100000.00 53600000.00 55300000.00 53500000.00 CYTIDINE 2520000.00 3000000.00 3260000.00 2510000.00 3330000.00 2740000.00 2400000.00 3230000.00 2070000.00 2800000.00 2990000.00 2570000.00 DIHYDROXYACETONE PHOSPHATE 25400000.00 20500000.00 18900000.00 16700000.00 17500000.00 19200000.00 19900000.00 16700000.00 16800000.00 19100000.00 12600000.00 14300000.00 Docosahexaenoic Acid (22:6) 7250000.00 99400.00 1160000.00 4630000.00 15200.00 409000.00 16700.00 4810.00 12300000.00 6820000.00 5940000.00 18600000.00 D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE 27600000.00 26700000.00 28000000.00 26000000.00 28700000.00 26400000.00 29100000.00 26500000.00 26700000.00 27800000.00 25700000.00 24700000.00 D-SACCHARIC ACID 1480000.00 1230000.00 1320000.00 1940000.00 1670000.00 1690000.00 1390000.00 1130000.00 1070000.00 1320000.00 1230000.00 1220000.00 ETHYLMALONIC ACID 593000.00 681000.00 711000.00 523000.00 633000.00 699000.00 613000.00 632000.00 574000.00 647000.00 592000.00 634000.00 Fumaric Acid 7770000.00 9640000.00 9620000.00 10500000.00 10400000.00 9630000.00 8180000.00 10700000.00 8220000.00 9400000.00 10300000.00 12200000.00 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 2390000.00 2600000.00 2410000.00 2010000.00 2330000.00 2480000.00 2700000.00 2120000.00 2770000.00 2030000.00 2420000.00 2580000.00 GLUCOSE/FRUCTOSE_R1 36400000.00 37000000.00 33000000.00 38900000.00 40300000.00 34800000.00 36100000.00 37500000.00 36700000.00 39800000.00 35500000.00 35800000.00 GLUCOSE/FRUCTOSE_R2 12000000.00 12500000.00 11200000.00 13100000.00 13800000.00 11600000.00 12500000.00 12400000.00 12100000.00 13200000.00 11900000.00 11700000.00 GLUTATHIONE 50000000.00 38200000.00 43500000.00 52000000.00 46200000.00 62100000.00 41200000.00 52700000.00 57900000.00 55400000.00 49000000.00 54100000.00 GLYCERALDEHYDE/LACTATE 449000000.00 512000000.00 485000000.00 455000000.00 454000000.00 483000000.00 456000000.00 396000000.00 520000000.00 397000000.00 398000000.00 494000000.00 GLYCERIC ACID 5250000.00 5200000.00 6320000.00 5890000.00 6100000.00 6190000.00 3840000.00 7190000.00 4570000.00 5830000.00 6540000.00 10000000.00 GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE 18800000.00 23100000.00 27200000.00 31500000.00 20600000.00 17400000.00 20900000.00 28900000.00 20200000.00 22300000.00 28700000.00 21700000.00 GLYCOLATE 2700000.00 2830000.00 2290000.00 2590000.00 2030000.00 1930000.00 2580000.00 2080000.00 2560000.00 1750000.00 2250000.00 1990000.00 Guanosine 6000000.00 6310000.00 6650000.00 11400000.00 5350000.00 8250000.00 11000000.00 5260000.00 9000000.00 5680000.00 10000000.00 3290000.00 HOMOVANILLATE 1380000.00 1690000.00 1370000.00 1860000.00 1660000.00 1640000.00 1530000.00 2320000.00 1190000.00 1540000.00 1890000.00 1530000.00 HYPOXANTHINE 94300000.00 102000000.00 107000000.00 102000000.00 114000000.00 104000000.00 105000000.00 112000000.00 95100000.00 103000000.00 112000000.00 114000000.00 ISOCITRIC ACID 1990000.00 2180000.00 2750000.00 2860000.00 2920000.00 2280000.00 1990000.00 2980000.00 1670000.00 2700000.00 2930000.00 2240000.00 L-2-PHOSPHOGLYCERIC ACID 1620000.00 1880000.00 1620000.00 1430000.00 1570000.00 1350000.00 1790000.00 1760000.00 1380000.00 1690000.00 1890000.00 1420000.00 LEUCINE 521000.00 732000.00 784000.00 478000.00 761000.00 811000.00 710000.00 581000.00 674000.00 662000.00 615000.00 896000.00 L-GLUTAMIC ACID 363000000.00 376000000.00 370000000.00 423000000.00 387000000.00 351000000.00 376000000.00 408000000.00 364000000.00 368000000.00 406000000.00 411000000.00 L-GLUTAMINE 46700000.00 56600000.00 66900000.00 49000000.00 51000000.00 59900000.00 53700000.00 46700000.00 51200000.00 46700000.00 45500000.00 56100000.00 Linoleic Acid (18:2) 376000.00 87300.00 153000.00 379000.00 37700.00 95300.00 32400.00 60600.00 680000.00 484000.00 548000.00 1090000.00 L-ISOLEUCINE 195000.00 280000.00 264000.00 156000.00 237000.00 298000.00 187000.00 208000.00 228000.00 211000.00 190000.00 290000.00 LL-2,6-DIAMINOHEPTANEDIOATE 787000.00 780000.00 881000.00 798000.00 763000.00 812000.00 546000.00 917000.00 634000.00 687000.00 792000.00 944000.00 L-Phenylalanine-13C6 1690000.00 1350000.00 1600000.00 1430000.00 1700000.00 1420000.00 1490000.00 1630000.00 1440000.00 1550000.00 1590000.00 1640000.00 L-Tryptophan-13C11 35700000.00 29400000.00 32000000.00 29200000.00 34500000.00 30700000.00 31900000.00 33300000.00 28600000.00 30800000.00 32000000.00 32800000.00 L-TYROSINE 2870000.00 3750000.00 3860000.00 3280000.00 4090000.00 3860000.00 3280000.00 4790000.00 3040000.00 3670000.00 4130000.00 4290000.00 L-Tyrosine-13C6 722000.00 621000.00 710000.00 630000.00 793000.00 675000.00 664000.00 754000.00 596000.00 745000.00 786000.00 787000.00 LysoPC (18:1) 1370000.00 745000.00 1320000.00 2180000.00 371000.00 953000.00 316000.00 498000.00 3130000.00 3100000.00 2790000.00 5270000.00 LysoPE (16:0) 641000.00 557000.00 1120000.00 1610000.00 473000.00 854000.00 377000.00 568000.00 2620000.00 2680000.00 2180000.00 5290000.00 LysoPE (18:0) 1630000.00 809000.00 1360000.00 2610000.00 432000.00 1070000.00 428000.00 542000.00 4030000.00 3550000.00 3430000.00 7170000.00 LysoPE (18:1)_R1 12200000.00 11300000.00 19800000.00 24000000.00 6630000.00 12800000.00 5670000.00 8050000.00 34000000.00 36400000.00 31300000.00 52000000.00 LysoPE (18:1)_R2 243000.00 65300.00 195000.00 44100.00 2020000.00 465000.00 796000.00 344000.00 40700.00 203000.00 91000.00 56700.00 LysoPE (20:4) 12900000.00 2300000.00 8600000.00 17500000.00 703000.00 3920000.00 4120000.00 329000.00 31000000.00 27200000.00 24200000.00 45400000.00 LysoPE (22:6) 18200000.00 2780000.00 10500000.00 22700000.00 4230000.00 4140000.00 6230000.00 409000.00 38200000.00 34300000.00 28800000.00 52100000.00 MALATE 160000000.00 187000000.00 185000000.00 187000000.00 193000000.00 186000000.00 164000000.00 196000000.00 168000000.00 185000000.00 189000000.00 222000000.00 Mono-(2-Ethylhexyl) Phthalate Dimer 3420000.00 1260000.00 2450000.00 4400000.00 437000.00 1860000.00 446000.00 736000.00 7170000.00 5760000.00 5400000.00 11900000.00 N-Acetylaspartylglutamic acid 37600000.00 44500000.00 54000000.00 46700000.00 55000000.00 44900000.00 49100000.00 49000000.00 39800000.00 45000000.00 45900000.00 50600000.00 N-ACETYL-DL-GLUTAMIC ACID 4150000.00 5360000.00 5660000.00 5930000.00 5960000.00 5750000.00 4600000.00 6350000.00 4660000.00 5660000.00 5970000.00 7130000.00 N-ACETYL-L-ALANINE 1200000.00 1640000.00 1420000.00 1110000.00 1230000.00 1300000.00 905000.00 1510000.00 1140000.00 1140000.00 1300000.00 1980000.00 N-ACETYL-L-ASPARTIC ACID 1140000000.00 1210000000.00 1220000000.00 1270000000.00 1190000000.00 1110000000.00 1320000000.00 1240000000.00 1180000000.00 1180000000.00 1210000000.00 1250000000.00 N-ACETYLNEURAMINATE 12200000.00 11800000.00 11000000.00 11300000.00 12400000.00 12200000.00 11000000.00 12200000.00 10700000.00 11300000.00 11700000.00 12900000.00 N-AMIDINO-L-ASPARTATE 858000.00 981000.00 1130000.00 1080000.00 1100000.00 1130000.00 1090000.00 1090000.00 890000.00 1100000.00 1120000.00 1100000.00 N-BOC-L-Aspartic Acid_R1 90400000.00 74500000.00 82200000.00 75900000.00 83300000.00 78000000.00 82800000.00 81500000.00 71900000.00 78500000.00 82000000.00 81700000.00 N-BOC-L-Aspartic Acid_R2 16200000.00 13300000.00 13600000.00 13100000.00 13600000.00 12800000.00 13900000.00 13400000.00 12100000.00 12800000.00 13200000.00 13700000.00 N-BOC-L-tert-Leucine_R1 56200000.00 51500000.00 51800000.00 50000000.00 51800000.00 48500000.00 51700000.00 53100000.00 46900000.00 47900000.00 50900000.00 51600000.00 N-BOC-L-tert-Leucine_R2 24600000.00 22700000.00 23200000.00 22400000.00 24200000.00 22200000.00 24000000.00 24300000.00 21200000.00 22600000.00 23700000.00 23800000.00 N-BOC-L-Tryptophan_R1 22200000.00 23000000.00 25300000.00 24000000.00 26200000.00 23900000.00 24900000.00 24800000.00 23400000.00 24000000.00 24200000.00 28600000.00 N-BOC-L-Tryptophan_R2 22300000.00 22400000.00 25300000.00 23700000.00 25700000.00 23500000.00 24400000.00 24300000.00 23400000.00 23700000.00 23700000.00 27300000.00 NICOTINAMIDE 1300000.00 1730000.00 1590000.00 1610000.00 1660000.00 1350000.00 1570000.00 1670000.00 1330000.00 1430000.00 1600000.00 1540000.00 N-METHYL-L-GLUTAMATE 860000.00 1080000.00 972000.00 1140000.00 1210000.00 986000.00 925000.00 1270000.00 927000.00 1160000.00 1360000.00 1150000.00 Plasmenyl-LysoPE (P-18:1) 332000.00 30300.00 110000.00 306000.00 11000.00 56400.00 8760.00 13100.00 602000.00 349000.00 317000.00 948000.00 PYRIDOXAL 464000.00 510000.00 596000.00 508000.00 714000.00 570000.00 644000.00 603000.00 485000.00 728000.00 548000.00 650000.00 Salicylic Acid-D4 5380000.00 4850000.00 5420000.00 5120000.00 5760000.00 5240000.00 5360000.00 5480000.00 4760000.00 5540000.00 5690000.00 5970000.00 SARCOSINE/BETA-ALANINE_R1 17000000.00 17900000.00 18700000.00 19100000.00 19300000.00 19400000.00 18100000.00 19600000.00 18300000.00 19100000.00 19600000.00 18800000.00 SARCOSINE/BETA-ALANINE_R2 3120000.00 3370000.00 3170000.00 2900000.00 2800000.00 2480000.00 3120000.00 2510000.00 2910000.00 2340000.00 2570000.00 2590000.00 SUCCINATE 19300000.00 22400000.00 26000000.00 37500000.00 32100000.00 24200000.00 38700000.00 30100000.00 32600000.00 27300000.00 32700000.00 29900000.00 SUCCINIC ACID-13C4 2050000.00 1680000.00 1870000.00 1490000.00 1920000.00 1910000.00 1750000.00 1940000.00 1560000.00 1980000.00 1870000.00 1980000.00 Sulfoacetaldehyde 2560000.00 2680000.00 3270000.00 2360000.00 2980000.00 2880000.00 3870000.00 2630000.00 3850000.00 2990000.00 3720000.00 3070000.00 TARTARIC ACID 158000.00 203000.00 203000.00 194000.00 258000.00 197000.00 177000.00 194000.00 170000.00 229000.00 176000.00 220000.00 TAURINE 161000000.00 161000000.00 173000000.00 165000000.00 158000000.00 179000000.00 171000000.00 163000000.00 170000000.00 164000000.00 174000000.00 167000000.00 THREONINE/HOMOSERINE 4250000.00 5390000.00 5560000.00 4760000.00 5710000.00 3740000.00 4740000.00 4580000.00 3730000.00 3640000.00 4790000.00 5820000.00 Tryptophan 7440000.00 8890000.00 9150000.00 7130000.00 8720000.00 9330000.00 7870000.00 9120000.00 7690000.00 8580000.00 8740000.00 9940000.00 Tryptophan-2,3,3-D3 17700000.00 14300000.00 15200000.00 14300000.00 15600000.00 14300000.00 15400000.00 15800000.00 13700000.00 14900000.00 15500000.00 15300000.00 URACIL 12300000.00 14000000.00 16900000.00 13100000.00 13200000.00 13100000.00 12300000.00 14600000.00 11500000.00 12800000.00 14600000.00 14900000.00 URATE 887000.00 830000.00 955000.00 1110000.00 1240000.00 1080000.00 732000.00 1380000.00 1030000.00 1140000.00 1040000.00 1910000.00 URIDINE 13400000.00 15500000.00 15800000.00 14500000.00 18700000.00 17400000.00 14300000.00 17300000.00 15300000.00 16300000.00 17100000.00 18300000.00 XANTHINE 52200000.00 55300000.00 62000000.00 53000000.00 70900000.00 62100000.00 47900000.00 68500000.00 52400000.00 63400000.00 66100000.00 68400000.00 Xylenesulfonate 53700.00 64900.00 51000.00 64300.00 102000.00 168000.00 57500.00 79700.00 775000.00 63700.00 42500.00 104000.00 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z Local ID PubChem ID KEGG ID mass spectrum 2-AMINOETHYL DIHYDROGEN PHOSPHATE 0.70 1015 140.0116 3-HYDROXY-3-METHYLGLUTARATE 2.95 1662 161.0457 3-methyladipic acid 7.86 12292 159.0666 3-SULFINO-L-ALANINE 0.80 1549098 152.0023 3-tert-Butyladipic acid 9.87 5192 201.1128 4-Dodecylbenzenesulfonate 13.37 4378467 325.1839 4-GUANIDINOBUTANOATE 1.63 500 144.0778 4-oxoproline 1.77 107541 128.0352 ADENINE 1.49 190 134.0472 ALDOPENTOSE 0.89 149.0452 ALPHA-HYDROXYISOBUTYRIC ACID 2.30 11671 103.0397 Arachidonic Acid (20:4) 15.99 444899 303.2328 Ascorbic acid 1.09 54670067 175.0243 ASPARTATE 0.71 83887 132.0300 AZELAIC ACID 8.41 2266 187.0978 BOC-L-Tyrosine_R1 10.02 206.0458 BOC-L-Tyrosine_R2 10.02 280.1186 CITRAMALATE 2.20 1081 147.0299 CITRATE 1.85 311 191.0198 CITRIC ACID-13C6 1.85 16217547 197.0395 CMP 1.01 6131 322.0446 CREATINE 0.88 586 130.0623 CYTIDINE 1.61 6175 242.0786 DIHYDROXYACETONE PHOSPHATE 0.73 668 168.9905 Docosahexaenoic Acid (22:6) 15.73 445580 327.2325 D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE 0.74 229.0113 D-SACCHARIC ACID 0.72 33037 209.0301 ETHYLMALONIC ACID 6.09 11756 131.0350 Fumaric Acid 2.01 444972 C00122 115.0038 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 0.74 195.0504 GLUCOSE/FRUCTOSE_R1 0.70 C00293/C01496 215.0333 GLUCOSE/FRUCTOSE_R2 0.70 5793 217.0298 GLUTATHIONE 1.56 124886 306.0772 GLYCERALDEHYDE/LACTATE 1.21 89.0239 GLYCERIC ACID 0.83 439194 105.0191 GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE 0.73 171.0066 GLYCOLATE 0.79 757 75.0080 Guanosine 6.24 6802 282.0843 HOMOVANILLATE 7.48 1738 181.0504 HYPOXANTHINE 1.98 790 135.0314 ISOCITRIC ACID 1.09 1198 191.0196 L-2-PHOSPHOGLYCERIC ACID 0.74 439278 184.9858 LEUCINE 2.58 857 130.0872 L-GLUTAMIC ACID 0.75 33032 146.0459 L-GLUTAMINE 0.71 5961 145.0615 Linoleic Acid (18:2) 16.25 5280450 279.2335 L-ISOLEUCINE 2.28 6306 130.0872 LL-2,6-DIAMINOHEPTANEDIOATE 0.83 439283 189.0881 L-Phenylalanine-13C6 6.32 71309396 170.0919 L-Tryptophan-13C11 7.67 214.1196 L-TYROSINE 3.44 6057 180.0666 L-Tyrosine-13C6 3.44 12144755 186.0865 LysoPC (18:1) 13.59 566.3487 LysoPE (16:0) 13.27 452.2798 LysoPE (18:0) 14.49 480.3084 LysoPE (18:1)_R1 13.48 478.2929 LysoPE (18:1)_R2 12.52 53480925 478.2930 LysoPE (20:4) 12.87 500.2793 LysoPE (22:6) 12.88 524.2774 MALATE 1.05 92824 133.0140 Mono-(2-Ethylhexyl) Phthalate Dimer 13.56 20393 540.3329 N-Acetylaspartylglutamic acid 2.92 5255 303.0826 N-ACETYL-DL-GLUTAMIC ACID 2.16 185 188.0565 N-ACETYL-L-ALANINE 2.19 88064 130.0511 N-ACETYL-L-ASPARTIC ACID 1.41 65065 174.0406 N-ACETYLNEURAMINATE 0.77 439197 308.0984 N-AMIDINO-L-ASPARTATE 0.88 439918 174.0520 N-BOC-L-Aspartic Acid_R1 8.52 232.0822 N-BOC-L-Aspartic Acid_R2 8.52 158.0092 N-BOC-L-tert-Leucine_R1 10.89 156.0663 N-BOC-L-tert-Leucine_R2 10.89 230.1394 N-BOC-L-Tryptophan_R1 11.46 229.0620 N-BOC-L-Tryptophan_R2 11.46 303.1352 NICOTINAMIDE 1.60 936 121.0405 N-METHYL-L-GLUTAMATE 0.88 439377 160.0616 Plasmenyl-LysoPE (P-18:1) 13.86 462.3007 PYRIDOXAL 1.93 1050 166.0509 Salicylic Acid-D4 9.97 46782907 141.0497 SARCOSINE/BETA-ALANINE_R1 0.88 88.0399 SARCOSINE/BETA-ALANINE_R2 0.71 88.0398 SUCCINATE 2.26 1110 117.0191 SUCCINIC ACID-13C4 2.26 16213533 121.0329 Sulfoacetaldehyde 0.72 160226 122.9756 TARTARIC ACID 0.79 444305 149.0088 TAURINE 0.71 1123 124.0073 THREONINE/HOMOSERINE 0.70 118.0511 Tryptophan 7.67 6305 203.0829 Tryptophan-2,3,3-D3 7.67 206.1011 URACIL 1.35 1174 111.0197 URATE 1.78 1175 167.0212 URIDINE 2.77 6029 243.0620 XANTHINE 2.43 1188 151.0260 Xylenesulfonate 7.98 11868 185.0276 METABOLITES_END #END