#METABOLOMICS WORKBENCH amitch_20170123_110505 DATATRACK_ID:829 STUDY_ID:ST000555 ANALYSIS_ID:AN000851 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 POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak height MS_METABOLITE_DATA_START Samples LongDNP_008 LongDNP_003 LongDNP_002 LongDNP_001 LongDNP_006 LongDNP_004 LongDNP_005 LongDNP_007 LongDNP_009 LongDNP_012 LongDNP_011 LongDNP_010 Factors treatment:withdrawal treatment:acute treatment:acute treatment:acute treatment:acute control treatment:acute control treatment:acute control treatment:withdrawal treatment:withdrawal treatment:withdrawal control treatment:withdrawal control treatment:withdrawal control (R)-MALATE 13100000.00 9540000.00 11700000.00 9520000.00 11100000.00 13200000.00 10700000.00 11300000.00 12300000.00 9820000.00 13900000.00 12200000.00 (S)-DIHYDROOROTATE 623000.00 500000.00 588000.00 514000.00 602000.00 506000.00 522000.00 598000.00 472000.00 487000.00 532000.00 539000.00 2',4'-DIHYDROXYACETOPHENONE 172000.00 163000.00 193000.00 163000.00 199000.00 183000.00 183000.00 191000.00 237000.00 181000.00 178000.00 180000.00 2'-DEOXYGUANOSINE 8810000.00 11900000.00 7090000.00 7840000.00 7220000.00 7230000.00 8670000.00 7990000.00 5990000.00 7840000.00 8140000.00 8490000.00 2-Hydroxyphenylalanine 57000000.00 44500000.00 48700000.00 44000000.00 55500000.00 45600000.00 46500000.00 46800000.00 42400000.00 40700000.00 49600000.00 47800000.00 3,4-DIHYDROXY-L-PHENYLALANINE 43300.00 35800.00 113000.00 85900.00 41300.00 40000.00 35000.00 76900.00 94000.00 85800.00 39700.00 32500.00 3,4-Dimethylbenzoic acid 522000.00 515000.00 507000.00 522000.00 470000.00 528000.00 577000.00 568000.00 539000.00 591000.00 554000.00 558000.00 3,5-Di-tert-butylbenzaldehyde_R1 453000.00 246000.00 355000.00 422000.00 441000.00 244000.00 240000.00 267000.00 252000.00 192000.00 255000.00 278000.00 3,5-Di-tert-butylbenzaldehyde_R2 467000.00 262000.00 368000.00 468000.00 458000.00 265000.00 84000.00 96600.00 252000.00 85200.00 73100.00 286000.00 3-DEHYDROSHIKIMATE 4610000.00 4610000.00 4550000.00 4460000.00 4470000.00 4740000.00 4460000.00 4420000.00 4550000.00 4560000.00 4430000.00 4510000.00 3-HYDROXY-3-METHYLGLUTARATE 793000.00 650000.00 816000.00 707000.00 671000.00 860000.00 604000.00 687000.00 691000.00 725000.00 837000.00 838000.00 4-AMINOBUTANOATE (GABA) 956000000.00 840000000.00 906000000.00 866000000.00 898000000.00 832000000.00 826000000.00 908000000.00 794000000.00 840000000.00 1010000000.00 939000000.00 4-GUANIDINOBUTANOATE 13900000.00 13900000.00 14400000.00 13900000.00 16300000.00 17400000.00 13500000.00 15300000.00 14500000.00 16300000.00 17300000.00 14200000.00 4-IMIDAZOLEACETIC ACID 104000.00 193000.00 187000.00 133000.00 182000.00 326000.00 120000.00 151000.00 187000.00 196000.00 126000.00 102000.00 5,6-DIHYDROURACIL 5430000.00 4840000.00 4870000.00 4390000.00 5900000.00 5140000.00 5150000.00 4720000.00 4070000.00 4650000.00 5150000.00 4500000.00 5-HYDROXY-L-TRYPTOPHAN 68200.00 52500.00 75100.00 57200.00 63200.00 62000.00 66100.00 59000.00 120000.00 63300.00 69800.00 84700.00 5-OXO-L-PROLINE 86300000.00 71000000.00 88000000.00 82500000.00 88800000.00 85200000.00 101000000.00 73900000.00 67600000.00 67600000.00 79600000.00 79600000.00 Acyl-Carnitine(5-OH) 966000.00 1070000.00 1060000.00 1090000.00 880000.00 857000.00 1520000.00 1060000.00 912000.00 1160000.00 1000000.00 1190000.00 ADENINE 53700000.00 43200000.00 43500000.00 33300000.00 39200000.00 62100000.00 40500000.00 38000000.00 30300000.00 34400000.00 61600000.00 36700000.00 ADENOSINE 5'-MONOPHOSPHATE 3210000.00 10800000.00 3270000.00 3700000.00 3690000.00 3500000.00 4220000.00 3880000.00 3190000.00 4400000.00 3540000.00 4310000.00 ALANINE/SARCOSINE 65100000.00 63100000.00 74300000.00 68900000.00 76500000.00 64700000.00 65900000.00 61500000.00 57900000.00 65700000.00 73500000.00 62900000.00 Allopurinol 354000000.00 340000000.00 358000000.00 321000000.00 356000000.00 378000000.00 370000000.00 359000000.00 356000000.00 358000000.00 376000000.00 365000000.00 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_R1 2650000.00 2230000.00 2040000.00 2430000.00 2410000.00 2410000.00 959000.00 2710000.00 2260000.00 2100000.00 2620000.00 2720000.00 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_R2 2650000.00 2300000.00 2190000.00 2430000.00 2570000.00 2520000.00 2530000.00 335000.00 972000.00 1020000.00 1160000.00 919000.00 ASPARTATE 178000000.00 177000000.00 169000000.00 159000000.00 156000000.00 190000000.00 173000000.00 145000000.00 156000000.00 150000000.00 162000000.00 182000000.00 Bis(2-ethylhexyl) phthalate 522000.00 1600000.00 901000.00 6540000.00 1020000.00 1770000.00 370000.00 399000.00 1200000.00 835000.00 2250000.00 281000.00 BOC-D-Phenylalanine 103000000.00 110000000.00 99100000.00 103000000.00 109000000.00 108000000.00 110000000.00 116000000.00 111000000.00 107000000.00 118000000.00 121000000.00 BOC-L-Tyrosine 98400000.00 95900000.00 94400000.00 94700000.00 98900000.00 99600000.00 100000000.00 96600000.00 97100000.00 91400000.00 97200000.00 101000000.00 Butyrylcarnitine 429000.00 1430000.00 863000.00 553000.00 391000.00 865000.00 758000.00 568000.00 159000.00 164000.00 130000.00 119000.00 Caffeine-D3 29700000.00 28600000.00 28600000.00 34800000.00 28900000.00 27900000.00 27500000.00 28100000.00 26400000.00 26200000.00 28500000.00 25400000.00 Choline 452000000.00 411000000.00 419000000.00 423000000.00 428000000.00 438000000.00 470000000.00 441000000.00 409000000.00 393000000.00 478000000.00 457000000.00 CITRATE 1660000.00 1210000.00 1200000.00 653000.00 651000.00 2110000.00 1270000.00 1080000.00 1640000.00 754000.00 1300000.00 1860000.00 CITRULLINE_R1 20700000.00 21900000.00 20900000.00 19500000.00 22600000.00 19100000.00 19400000.00 18500000.00 16700000.00 20700000.00 23000000.00 20100000.00 CITRULLINE_R2 20700000.00 22300000.00 22200000.00 19500000.00 22900000.00 19200000.00 4030000.00 4160000.00 2360000.00 3550000.00 2780000.00 2720000.00 CMP 2070000.00 4610000.00 2280000.00 1500000.00 1830000.00 2440000.00 1850000.00 2740000.00 1830000.00 2230000.00 1690000.00 2740000.00 CREATINE 3780000000.00 4000000000.00 3910000000.00 3790000000.00 3810000000.00 4040000000.00 3900000000.00 3800000000.00 3790000000.00 3700000000.00 3850000000.00 3930000000.00 Creatine-D3 4840000.00 4840000.00 4380000.00 5750000.00 3960000.00 4670000.00 4700000.00 4460000.00 4600000.00 3910000.00 4150000.00 4640000.00 CYS-GLY 791000.00 357000.00 602000.00 620000.00 559000.00 530000.00 496000.00 520000.00 150000.00 450000.00 502000.00 425000.00 CYTIDINE 19300000.00 15100000.00 16900000.00 18600000.00 19700000.00 18600000.00 19100000.00 17400000.00 16100000.00 15300000.00 15000000.00 18400000.00 CYTOSINE 1600000.00 621000.00 1730000.00 1350000.00 738000.00 736000.00 1400000.00 1670000.00 1360000.00 1710000.00 2240000.00 1570000.00 DEOXYCARNITINE 41100000.00 54000000.00 43100000.00 38200000.00 45700000.00 68200000.00 50900000.00 43400000.00 50600000.00 49000000.00 53800000.00 44700000.00 DEOXYCYTIDINE 1340000.00 1560000.00 1330000.00 1270000.00 1590000.00 1700000.00 1310000.00 1600000.00 1050000.00 1460000.00 1380000.00 1210000.00 DEOXYURIDINE 104000.00 92600.00 94600.00 85400.00 112000.00 141000.00 112000.00 109000.00 83000.00 107000.00 121000.00 91900.00 D-GLYCERIC ACID 2280000.00 1150000.00 1200000.00 1550000.00 1630000.00 1440000.00 1450000.00 1580000.00 439000.00 908000.00 1240000.00 895000.00 Dibutyl phthalate 1990000.00 1330000.00 1920000.00 3400000.00 2590000.00 1230000.00 3220000.00 5370000.00 6980000.00 4610000.00 5230000.00 7100000.00 Dicyclohexyl phthalate 93200.00 59800.00 182000.00 654000.00 220000.00 53100.00 967000.00 1490000.00 1810000.00 1050000.00 1370000.00 2200000.00 Diphenylamine 180000.00 60700.00 184000.00 268000.00 202000.00 96300.00 173000.00 207000.00 542000.00 186000.00 378000.00 640000.00 Dipropylene glycol 506000.00 404000.00 585000.00 420000.00 458000.00 576000.00 444000.00 373000.00 483000.00 418000.00 381000.00 228000.00 DL-5-HYDROXYLYSINE 480000.00 484000.00 506000.00 451000.00 429000.00 425000.00 514000.00 456000.00 413000.00 460000.00 420000.00 491000.00 DOPAMINE 2030000.00 2080000.00 2210000.00 1750000.00 2110000.00 2410000.00 2070000.00 1900000.00 2320000.00 2370000.00 2290000.00 2380000.00 D-Ribose 2650000.00 2140000.00 2520000.00 2340000.00 2450000.00 2350000.00 2170000.00 2430000.00 152000.00 1900000.00 2660000.00 2670000.00 Erucamide 634000.00 23200000.00 7900000.00 88600000.00 35000000.00 117000000.00 364000.00 3830000.00 201000000.00 115000000.00 32700000.00 585000.00 ETHYLMALONIC ACID 543000.00 578000.00 558000.00 517000.00 542000.00 544000.00 582000.00 573000.00 533000.00 530000.00 515000.00 551000.00 Glutathione Disulfide 47900000.00 37000000.00 23000000.00 16800000.00 40000000.00 53300000.00 39400000.00 27500000.00 38600000.00 23300000.00 59400000.00 51100000.00 GLYCEROL 2960000.00 2370000.00 2890000.00 3260000.00 2860000.00 4880000.00 3580000.00 3340000.00 4680000.00 3980000.00 4320000.00 4540000.00 Glycerophosphocholine 244000000.00 286000000.00 214000000.00 196000000.00 224000000.00 276000000.00 200000000.00 230000000.00 226000000.00 257000000.00 268000000.00 224000000.00 GUANIDINOACETATE 7350000.00 6900000.00 6640000.00 6370000.00 6480000.00 7340000.00 6030000.00 7520000.00 5670000.00 5480000.00 5990000.00 6830000.00 GUANINE 5820000.00 4910000.00 7660000.00 7170000.00 6980000.00 4730000.00 6250000.00 5880000.00 5110000.00 5710000.00 5390000.00 5120000.00 GUANOSINE 14000000.00 32900000.00 21000000.00 19600000.00 19300000.00 13300000.00 17400000.00 38100000.00 13500000.00 27300000.00 7580000.00 27700000.00 HYPOXANTHINE 594000000.00 555000000.00 557000000.00 561000000.00 593000000.00 617000000.00 607000000.00 590000000.00 540000000.00 504000000.00 619000000.00 586000000.00 INOSINE 178000000.00 167000000.00 176000000.00 166000000.00 174000000.00 180000000.00 176000000.00 173000000.00 168000000.00 179000000.00 176000000.00 185000000.00 Isobutyrylcarnitine 429000.00 1430000.00 863000.00 553000.00 391000.00 860000.00 758000.00 568000.00 772000.00 973000.00 575000.00 515000.00 ISOCITRIC ACID 5670000.00 4460000.00 6020000.00 4660000.00 4480000.00 6120000.00 5170000.00 4920000.00 9360000.00 6080000.00 7990000.00 6940000.00 Isocytosine 13500000.00 11100000.00 12100000.00 13100000.00 12900000.00 13700000.00 13600000.00 12300000.00 12000000.00 10600000.00 11000000.00 13200000.00 Isovalerylcarnitine 604000.00 771000.00 699000.00 621000.00 251000.00 669000.00 1140000.00 864000.00 497000.00 407000.00 412000.00 753000.00 L-CARNITINE 127000000.00 127000000.00 136000000.00 125000000.00 124000000.00 98500000.00 142000000.00 112000000.00 111000000.00 121000000.00 113000000.00 132000000.00 L-CYSTEINE 11000000.00 108000.00 16700000.00 17300000.00 6900000.00 9600000.00 11200000.00 5810000.00 8420000.00 12600000.00 9810000.00 10300000.00 Leu Pro 428000.00 368000.00 450000.00 491000.00 579000.00 455000.00 473000.00 367000.00 338000.00 505000.00 698000.00 379000.00 LEUCINE_R1 154000000.00 184000000.00 203000000.00 163000000.00 216000000.00 188000000.00 212000000.00 143000000.00 161000000.00 187000000.00 218000000.00 148000000.00 LEUCINE_R2 70100000.00 83900000.00 98900000.00 74100000.00 108000000.00 87800000.00 106000000.00 66900000.00 71200000.00 89700000.00 106000000.00 65300000.00 L-GLUTAMINE 1060000000.00 1160000000.00 1310000000.00 1040000000.00 1160000000.00 1050000000.00 1360000000.00 1010000000.00 960000000.00 1060000000.00 1050000000.00 982000000.00 L-Leucine 13C6 30900000.00 30700000.00 28100000.00 34400000.00 27500000.00 31600000.00 29600000.00 27900000.00 30000000.00 26400000.00 29700000.00 30500000.00 L-Leucine-D10 15600000.00 16300000.00 14900000.00 18400000.00 15600000.00 16600000.00 15800000.00 14200000.00 15500000.00 14300000.00 16600000.00 15200000.00 L-METHIONINE 132000000.00 109000000.00 180000000.00 159000000.00 158000000.00 109000000.00 143000000.00 132000000.00 119000000.00 131000000.00 121000000.00 118000000.00 L-Phenylalanine 13C6 39200000.00 38900000.00 35600000.00 49300000.00 38100000.00 38500000.00 37800000.00 36600000.00 39700000.00 35800000.00 39000000.00 38500000.00 L-PROLINE 131000000.00 120000000.00 148000000.00 112000000.00 138000000.00 143000000.00 130000000.00 108000000.00 119000000.00 124000000.00 163000000.00 114000000.00 L-Tryptophan 13C11 245000000.00 256000000.00 228000000.00 309000000.00 254000000.00 250000000.00 266000000.00 261000000.00 268000000.00 242000000.00 264000000.00 283000000.00 L-Tyrosine 13C6 9560000.00 9640000.00 8930000.00 11300000.00 9360000.00 9330000.00 9080000.00 8900000.00 9100000.00 8270000.00 9350000.00 9110000.00 L-VALINE/5-AMINOPENTANOATE/L-NORVALINE 128000000.00 136000000.00 167000000.00 123000000.00 168000000.00 147000000.00 173000000.00 122000000.00 129000000.00 152000000.00 162000000.00 125000000.00 LysoPC (16:0)_R1 1040000.00 916000.00 5020000.00 15600000.00 3490000.00 677000.00 40100000.00 47900000.00 87800000.00 63800000.00 73500000.00 113000000.00 LysoPC (16:0)_R2 159000.00 84900.00 302000.00 1830000.00 189000.00 167000.00 735000.00 1130000.00 898000.00 867000.00 935000.00 1210000.00 LysoPC (16:1) 30900.00 41500.00 51900.00 109000.00 31100.00 90900.00 452000.00 415000.00 1360000.00 725000.00 978000.00 1400000.00 LysoPC (20:4) 60400.00 267000.00 110000.00 739000.00 259000.00 241000.00 604000.00 773000.00 727000.00 576000.00 802000.00 976000.00 LysoPC (22:6) 58300.00 145000.00 347000.00 1060000.00 259000.00 261000.00 3380000.00 3770000.00 9590000.00 4750000.00 6660000.00 11500000.00 LysoPE (18:0) 369000.00 454000.00 1150000.00 3800000.00 1230000.00 426000.00 9250000.00 12600000.00 20000000.00 14000000.00 16900000.00 26500000.00 LysoPE (18:1) 5600000.00 22300000.00 15300000.00 27600000.00 13800000.00 38300000.00 97300000.00 107000000.00 180000000.00 133000000.00 143000000.00 192000000.00 LysoPE (20:4)_R1 3150000.00 15500000.00 11900000.00 21700000.00 8270000.00 24600000.00 74700000.00 77400000.00 156000000.00 102000000.00 120000000.00 161000000.00 LysoPE (20:4)_R2 1020000.00 15300000.00 11900000.00 1630000.00 3770000.00 24600000.00 74700000.00 1860000.00 31900000.00 11800000.00 120000000.00 618000.00 LysoPE (22:4)_R1 1780000.00 8280000.00 6210000.00 10900000.00 4880000.00 11700000.00 43000000.00 47000000.00 93800000.00 58800000.00 73800000.00 103000000.00 LysoPE (22:4)_R2 2060000.00 8900000.00 6410000.00 11600000.00 5220000.00 12200000.00 8050000.00 47800000.00 93600000.00 61400000.00 74500000.00 109000000.00 LysoPE (22:6)_R1 3440000.00 18400000.00 15500000.00 30500000.00 11600000.00 25900000.00 92200000.00 101000000.00 187000000.00 124000000.00 148000000.00 212000000.00 LysoPE (22:6)_R2 3440000.00 17700000.00 16200000.00 30800000.00 11800000.00 24500000.00 18700000.00 105000000.00 30700000.00 15300000.00 148000000.00 868000.00 Methionine Sulfoxide 30900000.00 30700000.00 11800000.00 10800000.00 33300000.00 28100000.00 25900000.00 13900000.00 12100000.00 9620000.00 21600000.00 23200000.00 Monobutyl phthalate 503000.00 373000.00 630000.00 625000.00 549000.00 432000.00 396000.00 554000.00 643000.00 624000.00 487000.00 315000.00 N(PAI)-METHYL-L-HISTIDINE 4740000.00 5590000.00 4420000.00 3730000.00 5530000.00 4260000.00 4640000.00 4350000.00 5400000.00 3700000.00 4430000.00 5060000.00 N1-Methyl-4-pyridone-5-carboxamide 57000.00 85100.00 807000.00 47300.00 67400.00 91700.00 63700.00 63600.00 56800.00 57400.00 84900.00 475000.00 N-Acetyl-Arginine 5370000.00 6580000.00 4780000.00 4810000.00 4400000.00 9690000.00 6460000.00 6160000.00 5750000.00 6020000.00 5320000.00 3910000.00 N-ACETYL-DL-GLUTAMIC ACID 4100000.00 3120000.00 3620000.00 3010000.00 3840000.00 3670000.00 3540000.00 4110000.00 3310000.00 3100000.00 4090000.00 3500000.00 N-ACETYL-L-ALANINE 583000.00 5910000.00 7110000.00 481000.00 598000.00 7830000.00 542000.00 449000.00 6880000.00 6470000.00 7590000.00 6920000.00 N-ACETYL-L-ASPARTIC ACID 671000000.00 663000000.00 647000000.00 606000000.00 678000000.00 659000000.00 667000000.00 681000000.00 598000000.00 594000000.00 624000000.00 652000000.00 N-ACETYLNEURAMINATE 6010000.00 5990000.00 5780000.00 6210000.00 6420000.00 5800000.00 6130000.00 5410000.00 5350000.00 5940000.00 5450000.00 5580000.00 N-ACETYLPUTRESCINE 179000.00 171000.00 179000.00 159000.00 192000.00 138000.00 150000.00 159000.00 125000.00 142000.00 166000.00 149000.00 N-ALPHA-ACETYL-L-LYSINE_R1 3170000.00 4150000.00 4080000.00 2910000.00 3140000.00 4310000.00 2790000.00 2750000.00 1110000.00 2630000.00 1810000.00 2270000.00 N-ALPHA-ACETYL-L-LYSINE_R2 617000.00 572000.00 484000.00 591000.00 538000.00 627000.00 548000.00 587000.00 1110000.00 2700000.00 520000.00 457000.00 N-BOC-L-Aspartic Acid 3100000.00 2570000.00 2720000.00 3800000.00 2560000.00 3380000.00 3110000.00 2450000.00 3270000.00 2290000.00 3020000.00 3080000.00 N-BOC-L-Tryptophan_R1 24100000.00 21300000.00 22600000.00 25700000.00 26000000.00 24100000.00 34600000.00 33000000.00 43800000.00 36800000.00 41000000.00 50900000.00 N-BOC-L-Tryptophan_R2 3280000.00 2780000.00 3000000.00 3400000.00 3390000.00 3660000.00 4860000.00 4570000.00 6760000.00 5110000.00 6300000.00 7610000.00 N-Butylbenzenesulfonamide 187000.00 175000.00 156000.00 194000.00 213000.00 162000.00 176000.00 173000.00 159000.00 177000.00 164000.00 165000.00 NICOTINAMIDE 342000000.00 327000000.00 306000000.00 317000000.00 332000000.00 338000000.00 323000000.00 332000000.00 299000000.00 303000000.00 338000000.00 318000000.00 N-METHYL-D-ASPARTIC ACID 2190000000.00 2090000000.00 1840000000.00 1990000000.00 2030000000.00 2170000000.00 1830000000.00 2110000000.00 1870000000.00 1830000000.00 1980000000.00 2090000000.00 N-Methylnicotinamide 2170000.00 2350000.00 2140000.00 2240000.00 2580000.00 2340000.00 2240000.00 2550000.00 1880000.00 2150000.00 2270000.00 1430000.00 NONANOATE_R1 617000.00 606000.00 604000.00 440000.00 588000.00 291000.00 1520000.00 1770000.00 1820000.00 2350000.00 1690000.00 2340000.00 NONANOATE_R2 587000.00 662000.00 632000.00 672000.00 632000.00 633000.00 616000.00 1790000.00 722000.00 640000.00 621000.00 635000.00 Orthophosphate 1840000.00 3350000.00 1800000.00 3730000.00 3610000.00 1390000.00 2780000.00 3250000.00 1780000.00 3100000.00 1830000.00 2000000.00 O-SUCCINYL-L-HOMOSERINE 118000.00 115000.00 150000.00 144000.00 123000.00 144000.00 156000.00 65500.00 109000.00 101000.00 171000.00 129000.00 Palmitoleic acid_R1 71900.00 58200.00 57100.00 78800.00 71500.00 55500.00 107000.00 145000.00 218000.00 85900.00 141000.00 280000.00 Palmitoleic acid_R2 71900.00 48400.00 57100.00 72400.00 71500.00 55500.00 51000.00 145000.00 218000.00 126000.00 141000.00 229000.00 Pantothenic Acid 30500000.00 26400000.00 25500000.00 23200000.00 31800000.00 32400000.00 25500000.00 27200000.00 26100000.00 28400000.00 28200000.00 25000000.00 PEG n5 876000.00 854000.00 735000.00 700000.00 1040000.00 753000.00 658000.00 655000.00 722000.00 698000.00 835000.00 791000.00 PHENETHYLAMINE 1860000.00 2070000.00 7220000.00 6880000.00 2410000.00 2030000.00 2040000.00 6240000.00 6220000.00 6140000.00 1800000.00 1460000.00 Phenylalanine 160000000.00 143000000.00 170000000.00 154000000.00 186000000.00 151000000.00 174000000.00 144000000.00 148000000.00 155000000.00 200000000.00 153000000.00 PHOSPHOCHOLINE 237000000.00 214000000.00 259000000.00 240000000.00 253000000.00 259000000.00 249000000.00 231000000.00 236000000.00 226000000.00 238000000.00 261000000.00 PIPECOLATE/L-PIPECOLIC ACID 4270000.00 4240000.00 4360000.00 4710000.00 5180000.00 4130000.00 5140000.00 3820000.00 3260000.00 3640000.00 3090000.00 3180000.00 Proprionylcarnitine 532000.00 496000.00 814000.00 696000.00 609000.00 473000.00 754000.00 439000.00 494000.00 787000.00 692000.00 492000.00 PYRIDOXAL 5900000.00 7210000.00 5380000.00 4760000.00 5190000.00 7460000.00 6350000.00 5150000.00 7150000.00 4870000.00 6120000.00 5270000.00 PYRIDOXINE 36100.00 31300.00 38700.00 26000.00 32500.00 248000.00 32800.00 30800.00 33900.00 30200.00 40600.00 29400.00 QUINATE 1740000.00 1180000.00 743000.00 693000.00 1810000.00 1880000.00 2120000.00 780000.00 1420000.00 745000.00 1730000.00 1380000.00 SEROTONIN-NH3 1490000.00 969000.00 925000.00 784000.00 1050000.00 712000.00 1270000.00 1210000.00 1400000.00 1210000.00 906000.00 1340000.00 SN-GLYCEROL 3-PHOSPHATE 1720000.00 1360000.00 941000.00 1230000.00 1290000.00 1150000.00 908000.00 1740000.00 1290000.00 138000.00 1140000.00 1380000.00 SUCCINATE 1870000.00 2440000.00 1460000.00 1210000.00 1330000.00 2250000.00 1500000.00 2510000.00 1640000.00 2000000.00 1790000.00 2060000.00 Sulcatol 107000.00 104000.00 130000.00 125000.00 130000.00 105000.00 97800.00 122000.00 127000.00 117000.00 111000.00 110000.00 TAURINE 75700000.00 72900000.00 76700000.00 72800000.00 68700000.00 69900000.00 58300000.00 72600000.00 68000000.00 71900000.00 59500000.00 69100000.00 Tetrahydrothiophene-1-oxide 786000.00 688000.00 757000.00 830000.00 659000.00 812000.00 715000.00 627000.00 717000.00 626000.00 794000.00 729000.00 THREONINE/HOMOSERINE 143000000.00 164000000.00 137000000.00 150000000.00 175000000.00 155000000.00 182000000.00 153000000.00 144000000.00 134000000.00 151000000.00 138000000.00 THYMINE 94600.00 115000.00 107000.00 91600.00 96200.00 193000.00 91600.00 106000.00 90800.00 93400.00 162000.00 109000.00 TRANS-CINNAMATE 270000.00 249000.00 253000.00 345000.00 369000.00 233000.00 299000.00 295000.00 408000.00 252000.00 289000.00 289000.00 Triethyl phosphate 277000.00 243000.00 281000.00 293000.00 272000.00 286000.00 258000.00 252000.00 297000.00 255000.00 235000.00 236000.00 Tryptophan 66700000.00 61800000.00 68000000.00 64600000.00 74100000.00 61900000.00 75400000.00 61800000.00 70500000.00 63600000.00 77300000.00 77700000.00 Tryptophan-2,3,3-D3 126000000.00 128000000.00 115000000.00 160000000.00 129000000.00 126000000.00 132000000.00 129000000.00 131000000.00 126000000.00 134000000.00 142000000.00 URACIL 20600000.00 18000000.00 17700000.00 19300000.00 21300000.00 20500000.00 22900000.00 18400000.00 17100000.00 15400000.00 21700000.00 20200000.00 URATE 613000.00 390000.00 480000.00 457000.00 375000.00 504000.00 383000.00 560000.00 467000.00 502000.00 799000.00 423000.00 URIDINE 8180000.00 6120000.00 8170000.00 6450000.00 7440000.00 8610000.00 6480000.00 5570000.00 5580000.00 6120000.00 6760000.00 5780000.00 UROCANATE 1180000.00 1050000.00 191000.00 207000.00 1330000.00 212000.00 1390000.00 1120000.00 1090000.00 161000.00 200000.00 1040000.00 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z Local ID PubChem ID KEGG ID mass spectrum (R)-MALATE 1.04 92824 157.0105 (S)-DIHYDROOROTATE 1.41 439216 159.0416 2',4'-DIHYDROXYACETOPHENONE 8.99 6990 153.0543 2'-DEOXYGUANOSINE 5.74 187790 268.1038 2-Hydroxyphenylalanine 3.43 6950574 182.0815 3,4-DIHYDROXY-L-PHENYLALANINE 2.31 6047 198.0763 3,4-Dimethylbenzoic acid 8.55 11897 151.0756 3,5-Di-tert-butylbenzaldehyde_R1 14.31 6440942 219.1742 3,5-Di-tert-butylbenzaldehyde_R2 14.16 6440942 219.1741 3-DEHYDROSHIKIMATE 1.42 439774 195.0288 3-HYDROXY-3-METHYLGLUTARATE 2.92 1662 185.0418 4-AMINOBUTANOATE (GABA) 0.79 119 104.0708 4-GUANIDINOBUTANOATE 1.61 500 146.0923 4-IMIDAZOLEACETIC ACID 0.96 96215 127.0500 5,6-DIHYDROURACIL 1.28 649 115.0503 5-HYDROXY-L-TRYPTOPHAN 6.93 144 221.0918 5-OXO-L-PROLINE 1.75 7405 130.0497 Acyl-Carnitine(5-OH) 6.71 262.1648 ADENINE 1.46 190 136.0615 ADENOSINE 5'-MONOPHOSPHATE 1.52 6083 348.0710 ALANINE/SARCOSINE 0.72 90.0550 Allopurinol 6.09 2094 137.0460 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_R1 0.90 162.0756 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_R2 1.02 162.0757 ASPARTATE 0.70 5960 134.0444 Bis(2-ethylhexyl) phthalate 16.68 8343 391.2835 BOC-D-Phenylalanine 11.44 637610 166.0866 BOC-L-Tyrosine 10.02 117439 182.0814 Butyrylcarnitine 7.64 213144 232.1544 Caffeine-D3 7.90 13001298 198.1066 Choline 0.82 305 104.1071 CITRATE 1.84 311 215.0164 CITRULLINE_R1 0.77 9750 176.1026 CITRULLINE_R2 0.97 9750 176.1026 CMP 1.01 6131 324.0589 CREATINE 0.88 586 132.0769 Creatine-D3 0.88 135.0955 CYS-GLY 1.06 439498 179.0459 CYTIDINE 1.59 6175 244.0921 CYTOSINE 0.91 597 112.0508 DEOXYCARNITINE 1.26 725 146.1179 DEOXYCYTIDINE 2.23 13711 228.0983 DEOXYURIDINE 4.38 13712 251.0635 D-GLYCERIC ACID 1.15 439194 129.0183 Dibutyl phthalate 14.73 3026 279.1581 Dicyclohexyl phthalate 15.70 6777 331.1900 Diphenylamine 13.70 11487 170.0963 Dipropylene glycol 6.49 6510 157.0833 DL-5-HYDROXYLYSINE 0.95 1029 163.1093 DOPAMINE 2.97 681 154.0864 D-Ribose 0.93 10975657 173.0426 Erucamide 16.98 5365371 338.3413 ETHYLMALONIC ACID 6.10 11756 133.0496 Glutathione Disulfide 3.96 65359 307.0835 GLYCEROL 0.78 753 115.0365 Glycerophosphocholine 0.75 71920 258.1096 GUANIDINOACETATE 0.77 763 118.0611 GUANINE 1.40 764 152.0543 GUANOSINE 6.24 6802 284.0981 HYPOXANTHINE 1.96 790 137.0460 INOSINE 6.10 6021 269.0871 Isobutyrylcarnitine 7.52 10177002 232.1544 ISOCITRIC ACID 0.95 1198 215.0164 Isocytosine 1.60 66950 112.0508 Isovalerylcarnitine 8.20 169235 246.1696 L-CARNITINE 0.95 10917 162.1121 L-CYSTEINE 0.77 5862 122.0268 Leu Pro 7.36 229.1542 LEUCINE_R1 2.57 857 132.1021 LEUCINE_R2 2.25 857 132.1021 L-GLUTAMINE 0.72 5961 147.0766 L-Leucine 13C6 2.58 138.1222 L-Leucine-D10 2.54 16213587 142.1646 L-METHIONINE 1.40 6137 150.0583 L-Phenylalanine 13C6 6.31 172.1066 L-PROLINE 0.84 145742 116.0708 L-Tryptophan 13C11 7.68 216.1333 L-Tyrosine 13C6 3.43 188.1014 L-VALINE/5-AMINOPENTANOATE/L-NORVALINE 1.11 118.0865 LysoPC (16:0)_R1 13.53 460602 496.3397 LysoPC (16:0)_R2 13.38 518.3218 LysoPC (16:1) 12.63 24779461 494.3240 LysoPC (20:4) 13.63 544.3391 LysoPC (22:6) 12.96 568.3417 LysoPE (18:0) 14.50 482.3243 LysoPE (18:1) 13.46 9547071 480.3063 LysoPE (20:4)_R1 12.88 502.2941 LysoPE (20:4)_R2 12.70 502.2943 LysoPE (22:4)_R1 13.59 530.3234 LysoPE (22:4)_R2 13.47 530.3234 LysoPE (22:6)_R1 12.90 526.2923 LysoPE (22:6)_R2 12.77 526.2924 Methionine Sulfoxide 0.76 847 166.0530 Monobutyl phthalate 12.43 8575 223.0962 N(PAI)-METHYL-L-HISTIDINE 0.71 64969 170.0921 N1-Methyl-4-pyridone-5-carboxamide 4.96 440810 153.0660 N-Acetyl-Arginine 1.57 67427 217.1297 N-ACETYL-DL-GLUTAMIC ACID 2.14 185 190.0709 N-ACETYL-L-ALANINE 2.31 88064 154.0458 N-ACETYL-L-ASPARTIC ACID 1.40 65065 176.0549 N-ACETYLNEURAMINATE 0.78 439197 310.1121 N-ACETYLPUTRESCINE 1.12 122356 131.1177 N-ALPHA-ACETYL-L-LYSINE_R1 1.05 92907 189.1237 N-ALPHA-ACETYL-L-LYSINE_R2 1.22 92907 189.1236 N-BOC-L-Aspartic Acid 8.52 99718 256.0784 N-BOC-L-Tryptophan_R1 11.46 205.0966 N-BOC-L-Tryptophan_R2 11.46 327.1320 N-Butylbenzenesulfonamide 11.91 19241 214.0893 NICOTINAMIDE 1.58 936 123.0555 N-METHYL-D-ASPARTIC ACID 0.75 22880 148.0603 N-Methylnicotinamide 0.90 64950 137.0711 NONANOATE_R1 11.77 8158 181.1226 NONANOATE_R2 11.47 8158 181.1226 Orthophosphate 0.84 1061 98.9844 O-SUCCINYL-L-HOMOSERINE 1.97 439406 220.0819 Palmitoleic acid_R1 14.06 445638 255.2312 Palmitoleic acid_R2 14.24 445638 255.2312 Pantothenic Acid 6.63 6613 220.1175 PEG n5 7.07 62551 261.1311 PHENETHYLAMINE 6.94 1001 122.0965 Phenylalanine 6.32 6140 166.0866 PHOSPHOCHOLINE 0.71 1014 184.0729 PIPECOLATE/L-PIPECOLIC ACID 1.20 439227 130.0863 Proprionylcarnitine 6.75 107738 218.1390 PYRIDOXAL 1.91 1050 168.0653 PYRIDOXINE 2.76 1054 170.0791 QUINATE 0.90 6508 215.0485 SEROTONIN-NH3 6.91 5202 160.0758 SN-GLYCEROL 3-PHOSPHATE 0.73 439162 173.0209 SUCCINATE 2.24 1110 141.0160 Sulcatol 8.99 20745 129.1276 TAURINE 0.70 1123 126.0219 Tetrahydrothiophene-1-oxide 2.24 1128 105.0367 THREONINE/HOMOSERINE 0.72 120.0656 THYMINE 3.23 1135 127.0501 TRANS-CINNAMATE 9.78 444539 149.0599 Triethyl phosphate 9.35 6535 183.0783 Tryptophan 7.68 6305 205.0966 Tryptophan-2,3,3-D3 7.68 208.1161 URACIL 1.34 1174 113.0347 URATE 1.77 1175 169.0356 URIDINE 2.74 6029 267.0576 UROCANATE 1.83 736715 139.0501 METABOLITES_END #END