#METABOLOMICS WORKBENCH amitch_20190311_084918 DATATRACK_ID:1669 STUDY_ID:ST001163 ANALYSIS_ID:AN001923 PROJECT_ID:PR000778 VERSION 1 CREATED_ON April 2, 2019, 5:57 pm #PROJECT PR:PROJECT_TITLE Variability in metabolomic profiles among unique genotypes of Acropora PR:PROJECT_TITLE cervicornis PR:PROJECT_SUMMARY This project aims to identify differences in metabolomic profiles among known, PR:PROJECT_SUMMARY unique genotypes of the threatened staghorn coral Acropora cervicornis. Previous PR:PROJECT_SUMMARY studies have shown that the three genotypes selected for study possess unique PR:PROJECT_SUMMARY phenotypes related to growth and thermotolerance. Improved understanding of PR:PROJECT_SUMMARY metabolomic differences could aid in selection of A. cervicornis genotypes for PR:PROJECT_SUMMARY use in restoration. PR:INSTITUTE University of Florida PR:LAST_NAME Patterson PR:FIRST_NAME Joshua PR:ADDRESS Florida Aquarium Center for Conservation, 529 Estuary Shore Lane, Apollo Beach, PR:ADDRESS FL 33572 PR:EMAIL joshpatterson@ufl.edu PR:PHONE 813-419-4917 #STUDY ST:STUDY_TITLE Variability in metabolomic profiles among unique genotypes of Acropora ST:STUDY_TITLE cervicornis (part-II) ST:STUDY_SUMMARY We hypothesized that each of the three genotypes tested would have unique ST:STUDY_SUMMARY metabolomic profiles. These data increase our basic knowledge of the coral ST:STUDY_SUMMARY metabolome and represent an important step toward linking genotype, phenotype, ST:STUDY_SUMMARY and metabolome in reef-building corals. ST:INSTITUTE University of Florida ST:DEPARTMENT Florida Aquarium Center for Conservation ST:LAST_NAME Patterson ST:FIRST_NAME Joshua ST:ADDRESS 529 Estuary Shore Lane, Apollo Beach, FL 33572 ST:EMAIL joshpatterson@ufl.edu ST:PHONE 813-419-4917 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 16 #SUBJECT SU:SUBJECT_TYPE Other SU:SUBJECT_SPECIES Acropora cervicornis SU:TAXONOMY_ID 6130 SU:GENOTYPE_STRAIN U25, U41, U44 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - U25_A_1b Genotype:U25 SUBJECT_SAMPLE_FACTORS - U25_A_2b Genotype:U25 SUBJECT_SAMPLE_FACTORS - U25_A_3b Genotype:U25 SUBJECT_SAMPLE_FACTORS - U25_B_1b Genotype:U25 SUBJECT_SAMPLE_FACTORS - U25_B_2b Genotype:U25 SUBJECT_SAMPLE_FACTORS - U41_A_1b Genotype:U41 SUBJECT_SAMPLE_FACTORS - U41_A_2b Genotype:U41 SUBJECT_SAMPLE_FACTORS - U41_A_3b Genotype:U41 SUBJECT_SAMPLE_FACTORS - U41_A_4b Genotype:U41 SUBJECT_SAMPLE_FACTORS - U41_B_1b Genotype:U41 SUBJECT_SAMPLE_FACTORS - U41_B_2b Genotype:U41 SUBJECT_SAMPLE_FACTORS - U44_A_1b Genotype:U44 SUBJECT_SAMPLE_FACTORS - U44_A_2b Genotype:U44 SUBJECT_SAMPLE_FACTORS - U44_A_3b Genotype:U44 SUBJECT_SAMPLE_FACTORS - U44_B_1b Genotype:U44 SUBJECT_SAMPLE_FACTORS - U44_B_2b Genotype:U44 #COLLECTION CO:COLLECTION_SUMMARY Coral colonies were brought to the surface intact, and ~3 cm nubbins were CO:COLLECTION_SUMMARY clipped from actively growing branch tips. Nubbins were placed in 20 mL CO:COLLECTION_SUMMARY scintillation vials containing 10 mL of 100% methanol spiked with a 0.005 mM CO:COLLECTION_SUMMARY aminoanthracene standard and immedately placed on ice. Samples were stored in a CO:COLLECTION_SUMMARY -20°C freezer overnight, then transported back to the laboratory n ice and CO:COLLECTION_SUMMARY again stored in a 20°C freezer overnight prior to extraction. The next day, CO:COLLECTION_SUMMARY samples were agitated for 5 minutes, then allowed to settle for one hour in the CO:COLLECTION_SUMMARY -20°C freezer. One mL of the sample extract was transferred to clean 1.5 mL CO:COLLECTION_SUMMARY microcentrifuge tubes and centrifuged at 20,000 g for 5 minutes. The supernatant CO:COLLECTION_SUMMARY was then transferred to a new 1.5 mL microcentrifuge tube and stored in a -80°C CO:COLLECTION_SUMMARY freezer until processing. CO:SAMPLE_TYPE Tissue and skeleton #TREATMENT TR:TREATMENT_SUMMARY No treatment was applied; study was conducted on natural metabolomic variation TR:TREATMENT_SUMMARY among genotypes #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Corol holobiont extract (in methonol) was added to double distilled water (1:2 SP:SAMPLEPREP_SUMMARY v/v of sample to water), then flash freeze lyophilized (Labconco) until dry. SP:SAMPLEPREP_SUMMARY Lyophilized dry powder was re-suspended in phosphate buffer in deuterium oxide SP:SAMPLEPREP_SUMMARY at pH 7. The final volume for the 1H-NMR samples was 60 μL (in a 1.5 mm O.D. SP:SAMPLEPREP_SUMMARY tube) with 90 % (v/v) of deuterated 50 mM sodium phosphate buffer (pH 7) with 2 SP:SAMPLEPREP_SUMMARY mM of ethylene diamine tetra-acetic acid (EDTA). The remaining 10 % (v/v) was SP:SAMPLEPREP_SUMMARY occupied by an internal standard [5 mM D6-4,4-dimethyl-4-silapentane-1-sulfonic SP:SAMPLEPREP_SUMMARY acid (DSS-D6) and 0.2% sodium azide in deuterated environment; Chenomx, Inc.]. SP:PROCESSING_METHOD Lyophilization SP:PROCESSING_STORAGE_CONDITIONS -80C SP:EXTRACT_STORAGE -80C #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm, 2um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Metaboanalyst for data processing MS:MS_RESULTS_FILE ST001163_AN001923_Results.txt UNITS:Peak Height Has m/z:No Has RT:No RT units:No RT data #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Height MS_METABOLITE_DATA_START Samples U25_A_1b U25_A_2b U25_A_3b U25_B_1b U25_B_2b U41_A_1b U41_A_2b U41_A_3b U41_A_4b U41_B_1b U41_B_2b U44_A_1b U44_A_2b U44_A_3b U44_B_1b U44_B_2b Factors Genotype:U25 Genotype:U25 Genotype:U25 Genotype:U25 Genotype:U25 Genotype:U41 Genotype:U41 Genotype:U41 Genotype:U41 Genotype:U41 Genotype:U41 Genotype:U44 Genotype:U44 Genotype:U44 Genotype:U44 Genotype:U44 1,2-Benzisothiazolin-3-one 3150000.0000 3380000.0000 3300000.0000 3090000.0000 3140000.0000 3180000.0000 3890000.0000 3600000.0000 2940000.0000 2600000.0000 4550000.0000 3310000.0000 3580000.0000 3500000.0000 3410000.0000 3520000.0000 2'-DEOXYADENOSINE 244000.0000 137000.0000 178000.0000 143000.0000 118000.0000 144000.0000 43100.0000 99500.0000 281000.0000 192000.0000 178000.0000 101000.0000 99900.0000 115000.0000 113000.0000 99900.0000 2-Hydroxyphenylalanine 4970000.0000 3640000.0000 4720000.0000 4970000.0000 7180000.0000 7480000.0000 4180000.0000 4080000.0000 9960000.0000 8700000.0000 8890000.0000 4350000.0000 4410000.0000 5060000.0000 4310000.0000 4770000.0000 3,4-DIHYDROXY-L-PHENYLALANINE 2270000.0000 457000.0000 845000.0000 768000.0000 774000.0000 85400.0000 40100.0000 39500.0000 43400.0000 1960000.0000 799000.0000 362000.0000 392000.0000 366000.0000 364000.0000 196000.0000 4-AMINOBUTANOATE (GABA)_R1 9610000.0000 5610000.0000 6190000.0000 5280000.0000 4720000.0000 4780000.0000 2670000.0000 2820000.0000 6330000.0000 7070000.0000 7320000.0000 2680000.0000 3690000.0000 3920000.0000 3150000.0000 4630000.0000 4-AMINOBUTANOATE (GABA)_R2 1260000.0000 814000.0000 956000.0000 761000.0000 705000.0000 616000.0000 994000.0000 386000.0000 1080000.0000 891000.0000 981000.0000 915000.0000 200000.0000 890000.0000 1320000.0000 290000.0000 4-GUANIDINOBUTANOATE 439000.0000 295000.0000 319000.0000 389000.0000 350000.0000 248000.0000 118000.0000 125000.0000 473000.0000 607000.0000 955000.0000 123000.0000 162000.0000 152000.0000 107000.0000 142000.0000 5-(Dihydroxyphenyl)-gamma-Valerolactone 649000.0000 708000.0000 756000.0000 644000.0000 706000.0000 749000.0000 835000.0000 870000.0000 632000.0000 650000.0000 679000.0000 821000.0000 831000.0000 779000.0000 702000.0000 741000.0000 5-AMINOLEVULINIC ACID 2620000.0000 2440000.0000 2050000.0000 1500000.0000 2220000.0000 1740000.0000 982000.0000 1300000.0000 2550000.0000 2980000.0000 2280000.0000 1330000.0000 1010000.0000 1830000.0000 1570000.0000 1250000.0000 5-HYDROXY-L-TRYPTOPHAN 1890000.0000 1500000.0000 1850000.0000 837000.0000 1000000.0000 2120000.0000 1190000.0000 684000.0000 1200000.0000 2190000.0000 1850000.0000 274000.0000 194000.0000 494000.0000 141000.0000 443000.0000 5-Hydroxymethyl-2-furaldehyde 1260000.0000 1390000.0000 1240000.0000 1180000.0000 918000.0000 1150000.0000 1020000.0000 992000.0000 1320000.0000 1130000.0000 1210000.0000 904000.0000 805000.0000 968000.0000 1070000.0000 1090000.0000 Acyl-Carnitine(5-OH) 759000.0000 527000.0000 550000.0000 452000.0000 531000.0000 962000.0000 403000.0000 640000.0000 1170000.0000 1110000.0000 1060000.0000 368000.0000 415000.0000 506000.0000 374000.0000 462000.0000 ALANINE/SARCOSINE 1380000.0000 1070000.0000 1140000.0000 1040000.0000 945000.0000 1320000.0000 818000.0000 972000.0000 1460000.0000 1410000.0000 1500000.0000 928000.0000 986000.0000 1060000.0000 857000.0000 930000.0000 ALDOPENTOSE 1140000.0000 754000.0000 766000.0000 737000.0000 732000.0000 673000.0000 372000.0000 454000.0000 755000.0000 849000.0000 836000.0000 415000.0000 487000.0000 474000.0000 454000.0000 484000.0000 Allopurinol 199000.0000 111000.0000 102000.0000 186000.0000 156000.0000 146000.0000 55700.0000 107000.0000 296000.0000 274000.0000 283000.0000 43100.0000 67000.0000 71600.0000 52700.0000 62000.0000 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 1850000.0000 1690000.0000 1390000.0000 1160000.0000 1390000.0000 1180000.0000 707000.0000 1010000.0000 1520000.0000 1710000.0000 1880000.0000 804000.0000 948000.0000 1150000.0000 1020000.0000 1190000.0000 Anthranilate 13900.0000 67600.0000 35400.0000 22700.0000 57000.0000 26400.0000 119000.0000 37200.0000 27500.0000 21800.0000 29900.0000 29000.0000 27000.0000 28300.0000 21700.0000 27700.0000 BETAINE 1990000000.0000 1440000000.0000 1610000000.0000 1660000000.0000 1500000000.0000 1630000000.0000 1120000000.0000 1560000000.0000 2190000000.0000 2530000000.0000 2740000000.0000 1120000000.0000 1110000000.0000 1070000000.0000 998000000.0000 1090000000.0000 BOC-D-Phenylalanine 73100000.0000 76700000.0000 73800000.0000 72100000.0000 71700000.0000 75200000.0000 74200000.0000 74100000.0000 74400000.0000 77500000.0000 76100000.0000 77100000.0000 79700000.0000 77000000.0000 78600000.0000 78600000.0000 BOC-L-Tyrosine 93200000.0000 95500000.0000 95800000.0000 95200000.0000 90400000.0000 96600000.0000 95200000.0000 96400000.0000 96300000.0000 92500000.0000 90600000.0000 95000000.0000 97900000.0000 99700000.0000 98200000.0000 94500000.0000 BUTYROBETAINE_R1 83400000.0000 60000000.0000 67100000.0000 54800000.0000 57900000.0000 65300000.0000 33000000.0000 47300000.0000 73000000.0000 76000000.0000 67500000.0000 45600000.0000 48100000.0000 50700000.0000 41500000.0000 44900000.0000 BUTYROBETAINE_R2 81500000.0000 52900000.0000 54500000.0000 52400000.0000 59500000.0000 44400000.0000 22000000.0000 29100000.0000 61700000.0000 53900000.0000 47700000.0000 32800000.0000 37300000.0000 35200000.0000 30800000.0000 30600000.0000 Choline 11800000.0000 12000000.0000 9530000.0000 11500000.0000 10700000.0000 9390000.0000 8480000.0000 9650000.0000 11200000.0000 10300000.0000 9790000.0000 8920000.0000 9210000.0000 9760000.0000 7720000.0000 10400000.0000 CITRULLINE 307000.0000 183000.0000 248000.0000 262000.0000 289000.0000 412000.0000 212000.0000 212000.0000 249000.0000 364000.0000 316000.0000 249000.0000 301000.0000 283000.0000 248000.0000 323000.0000 CREATINE 284000000.0000 220000000.0000 240000000.0000 231000000.0000 204000000.0000 297000000.0000 144000000.0000 202000000.0000 374000000.0000 350000000.0000 351000000.0000 184000000.0000 215000000.0000 212000000.0000 167000000.0000 188000000.0000 Creatine-D3 19300000.0000 20900000.0000 19500000.0000 21100000.0000 19400000.0000 20900000.0000 22300000.0000 22400000.0000 19000000.0000 19100000.0000 18700000.0000 21400000.0000 20700000.0000 21500000.0000 20800000.0000 21100000.0000 Decanoylcarnitine 1110000.0000 923000.0000 595000.0000 1110000.0000 634000.0000 370000.0000 218000.0000 436000.0000 674000.0000 783000.0000 1150000.0000 239000.0000 291000.0000 285000.0000 207000.0000 257000.0000 DEOXYCYTIDINE 121000.0000 71100.0000 94800.0000 90300.0000 63000.0000 89700.0000 47900.0000 56200.0000 129000.0000 125000.0000 112000.0000 53100.0000 53300.0000 63800.0000 50500.0000 56000.0000 Formylkynurenine 1950000.0000 1610000.0000 2060000.0000 1640000.0000 2020000.0000 1980000.0000 2010000.0000 1880000.0000 3030000.0000 2420000.0000 2230000.0000 1420000.0000 1330000.0000 1920000.0000 1670000.0000 1830000.0000 Glycerophosphocholine 1560000.0000 685000.0000 1260000.0000 592000.0000 556000.0000 453000.0000 173000.0000 230000.0000 1650000.0000 1490000.0000 1550000.0000 200000.0000 281000.0000 292000.0000 227000.0000 264000.0000 Glycyl-L-leucine 674000.0000 364000.0000 407000.0000 358000.0000 333000.0000 282000.0000 90600.0000 154000.0000 387000.0000 490000.0000 475000.0000 108000.0000 84300.0000 97900.0000 109000.0000 102000.0000 GUANINE 1060000.0000 729000.0000 875000.0000 763000.0000 690000.0000 693000.0000 286000.0000 339000.0000 1210000.0000 1020000.0000 1210000.0000 323000.0000 334000.0000 325000.0000 228000.0000 294000.0000 HOMOCYSTEINE 41000.0000 9870.0000 44700.0000 34100.0000 40700.0000 43200.0000 0.0000 32100.0000 50900.0000 39300.0000 47900.0000 73000.0000 76700.0000 43000.0000 101000.0000 41000.0000 HYPOXANTHINE 124000.0000 97400.0000 72300.0000 214000.0000 133000.0000 88300.0000 62900.0000 86600.0000 128000.0000 192000.0000 196000.0000 54200.0000 40600.0000 75500.0000 40800.0000 68800.0000 Isobutyrylcarnitine 4020000.0000 2990000.0000 2810000.0000 2960000.0000 3330000.0000 3940000.0000 1760000.0000 2860000.0000 5310000.0000 4540000.0000 4060000.0000 2400000.0000 2090000.0000 3940000.0000 2270000.0000 3420000.0000 Isocytosine 418000.0000 321000.0000 304000.0000 305000.0000 302000.0000 313000.0000 159000.0000 217000.0000 435000.0000 469000.0000 475000.0000 181000.0000 212000.0000 213000.0000 204000.0000 225000.0000 Isovalerylcarnitine 3320000.0000 2900000.0000 2760000.0000 3390000.0000 4010000.0000 4000000.0000 1780000.0000 2730000.0000 5320000.0000 5510000.0000 5170000.0000 3230000.0000 2660000.0000 4700000.0000 3100000.0000 4520000.0000 L-ASPARAGINE 365000.0000 234000.0000 276000.0000 262000.0000 354000.0000 244000.0000 184000.0000 213000.0000 337000.0000 387000.0000 351000.0000 299000.0000 295000.0000 299000.0000 350000.0000 271000.0000 L-CARNITINE 249000000.0000 174000000.0000 193000000.0000 167000000.0000 185000000.0000 273000000.0000 140000000.0000 180000000.0000 335000000.0000 296000000.0000 285000000.0000 193000000.0000 206000000.0000 218000000.0000 187000000.0000 199000000.0000 L-GLUTAMINE_R1 14100000.0000 8650000.0000 12400000.0000 10600000.0000 11200000.0000 12000000.0000 7480000.0000 7790000.0000 15000000.0000 14500000.0000 14500000.0000 7830000.0000 8150000.0000 8620000.0000 8770000.0000 8480000.0000 L-GLUTAMINE_R2 270000.0000 351000.0000 449000.0000 280000.0000 216000.0000 369000.0000 138000.0000 224000.0000 524000.0000 442000.0000 453000.0000 260000.0000 174000.0000 161000.0000 184000.0000 149000.0000 L-Isoleucine 40500000.0000 19800000.0000 33000000.0000 26300000.0000 29400000.0000 25400000.0000 10900000.0000 11100000.0000 38900000.0000 32700000.0000 31100000.0000 15500000.0000 16000000.0000 21100000.0000 15800000.0000 17100000.0000 L-KYNURENINE 39900.0000 32600.0000 37000.0000 36200.0000 39600.0000 40600.0000 30400.0000 36200.0000 131000.0000 44600.0000 62900.0000 28000.0000 21900.0000 43100.0000 24500.0000 35400.0000 L-LEUCINE 65200000.0000 34800000.0000 55800000.0000 41200000.0000 41800000.0000 40900000.0000 15400000.0000 18500000.0000 54800000.0000 51000000.0000 45600000.0000 25100000.0000 26400000.0000 32100000.0000 23900000.0000 27100000.0000 L-Leucine 13C6 47900000.0000 47600000.0000 47000000.0000 47300000.0000 46000000.0000 50000000.0000 46400000.0000 48800000.0000 47700000.0000 47000000.0000 46900000.0000 47000000.0000 45100000.0000 45300000.0000 43100000.0000 45600000.0000 L-Leucine-D10 22100000.0000 22500000.0000 22500000.0000 21900000.0000 21200000.0000 22900000.0000 21600000.0000 21700000.0000 22900000.0000 22200000.0000 21800000.0000 20900000.0000 21000000.0000 21600000.0000 20200000.0000 22000000.0000 L-Phenylalanine 13C6 40900000.0000 38000000.0000 37800000.0000 39500000.0000 39500000.0000 44300000.0000 39900000.0000 41500000.0000 38800000.0000 40700000.0000 40100000.0000 37100000.0000 36600000.0000 37600000.0000 38300000.0000 38000000.0000 L-PROLINE 40500000.0000 30300000.0000 39400000.0000 31700000.0000 34000000.0000 23800000.0000 15200000.0000 15800000.0000 28000000.0000 28400000.0000 28200000.0000 21500000.0000 23200000.0000 26600000.0000 21100000.0000 22500000.0000 METHYL BETA-D-GALACTOSIDE 1780000.0000 922000.0000 1410000.0000 744000.0000 619000.0000 790000.0000 207000.0000 333000.0000 1860000.0000 1490000.0000 1340000.0000 224000.0000 269000.0000 288000.0000 276000.0000 270000.0000 N-ALPHA-ACETYL-L-LYSINE 535000.0000 1560000.0000 1840000.0000 1470000.0000 487000.0000 529000.0000 967000.0000 1190000.0000 2110000.0000 2310000.0000 704000.0000 988000.0000 1090000.0000 1190000.0000 1050000.0000 1020000.0000 N-BOC-L-Aspartic Acid 27800000.0000 26800000.0000 27900000.0000 29100000.0000 26600000.0000 26200000.0000 29200000.0000 29300000.0000 27200000.0000 27300000.0000 26900000.0000 28900000.0000 29200000.0000 30200000.0000 28800000.0000 28200000.0000 N-BOC-L-tert-Leucine 14400000.0000 15400000.0000 14700000.0000 13400000.0000 14100000.0000 14800000.0000 15500000.0000 14600000.0000 14500000.0000 13100000.0000 14200000.0000 14300000.0000 14800000.0000 14400000.0000 14000000.0000 15300000.0000 N-BOC-L-Tryptophan_R1 70400000.0000 71300000.0000 76200000.0000 72600000.0000 68100000.0000 74100000.0000 79700000.0000 78900000.0000 73600000.0000 76200000.0000 71300000.0000 79800000.0000 77500000.0000 75900000.0000 84500000.0000 82000000.0000 N-BOC-L-Tryptophan_R2 4250000.0000 4810000.0000 5780000.0000 4970000.0000 4260000.0000 4810000.0000 4960000.0000 5080000.0000 4530000.0000 4840000.0000 4070000.0000 5320000.0000 4980000.0000 5030000.0000 5450000.0000 5450000.0000 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 157000000.0000 103000000.0000 130000000.0000 104000000.0000 119000000.0000 84300000.0000 30100000.0000 50200000.0000 99600000.0000 144000000.0000 143000000.0000 52900000.0000 54300000.0000 58800000.0000 43200000.0000 45800000.0000 NICOTINAMIDE_R1 14000000.0000 8380000.0000 11300000.0000 7660000.0000 7810000.0000 11600000.0000 3980000.0000 6060000.0000 18200000.0000 16500000.0000 14900000.0000 3950000.0000 3700000.0000 5280000.0000 4180000.0000 5380000.0000 NICOTINAMIDE_R2 14300000.0000 8450000.0000 11400000.0000 7660000.0000 8060000.0000 711000.0000 378000.0000 446000.0000 18400000.0000 16600000.0000 14900000.0000 386000.0000 415000.0000 369000.0000 382000.0000 376000.0000 N-METHYL-D-ASPARTIC ACID 5960000.0000 5650000.0000 5720000.0000 6240000.0000 5880000.0000 6590000.0000 5380000.0000 5330000.0000 8080000.0000 6260000.0000 6900000.0000 5070000.0000 6390000.0000 6590000.0000 7230000.0000 6530000.0000 Octanoylcarnitine 436000.0000 284000.0000 247000.0000 371000.0000 300000.0000 276000.0000 145000.0000 257000.0000 417000.0000 475000.0000 444000.0000 202000.0000 215000.0000 225000.0000 161000.0000 150000.0000 PHENETHYLAMINE 1300000.0000 1400000.0000 1380000.0000 1030000.0000 1000000.0000 1520000.0000 1330000.0000 1160000.0000 1070000.0000 1280000.0000 1090000.0000 280000.0000 298000.0000 1210000.0000 689000.0000 1250000.0000 Phenylalanine 35300000.0000 18900000.0000 26800000.0000 23300000.0000 23800000.0000 22200000.0000 8990000.0000 10100000.0000 26300000.0000 27700000.0000 26700000.0000 12600000.0000 13300000.0000 15500000.0000 13200000.0000 13600000.0000 PICOLINIC ACID 950000.0000 701000.0000 546000.0000 729000.0000 601000.0000 529000.0000 256000.0000 324000.0000 1010000.0000 1370000.0000 1320000.0000 208000.0000 224000.0000 299000.0000 255000.0000 309000.0000 PIPECOLATE/L-PIPECOLIC ACID 3680000.0000 3360000.0000 2990000.0000 2280000.0000 2450000.0000 1950000.0000 1170000.0000 1410000.0000 2960000.0000 2600000.0000 2610000.0000 1630000.0000 1850000.0000 1640000.0000 1570000.0000 1560000.0000 Proprionylcarnitine 23100000.0000 15400000.0000 19000000.0000 17600000.0000 17200000.0000 10700000.0000 4860000.0000 8250000.0000 16100000.0000 13100000.0000 15300000.0000 6050000.0000 5260000.0000 8370000.0000 4820000.0000 7100000.0000 Pyroglutamic Acid 4850000.0000 2910000.0000 3960000.0000 3500000.0000 3790000.0000 5340000.0000 2570000.0000 2370000.0000 3780000.0000 4740000.0000 5030000.0000 2550000.0000 2440000.0000 2370000.0000 2300000.0000 3320000.0000 SEROTONIN 7720.0000 6980.0000 8110.0000 7850.0000 6060.0000 7240.0000 9140.0000 5850.0000 11400.0000 9170.0000 7960.0000 5690.0000 5210.0000 5250.0000 6530.0000 8410.0000 Source Fragment TRP 146000.0000 80400.0000 89300.0000 111000.0000 101000.0000 85800.0000 69700.0000 91800.0000 109000.0000 158000.0000 173000.0000 79400.0000 81400.0000 85200.0000 93200.0000 101000.0000 Stachydrine 192000000.0000 134000000.0000 154000000.0000 124000000.0000 132000000.0000 147000000.0000 75900000.0000 101000000.0000 184000000.0000 181000000.0000 161000000.0000 100000000.0000 112000000.0000 114000000.0000 98100000.0000 105000000.0000 SUCCINATE 49700.0000 35100.0000 35700.0000 38400.0000 38000.0000 34700.0000 14900.0000 23800.0000 57000.0000 50700.0000 58100.0000 22500.0000 24600.0000 24800.0000 26700.0000 31200.0000 TAURINE 2650000.0000 2870000.0000 2930000.0000 2700000.0000 3170000.0000 2390000.0000 3470000.0000 3210000.0000 2450000.0000 2000000.0000 2350000.0000 3580000.0000 3670000.0000 3120000.0000 3350000.0000 3560000.0000 Tetrahydrothiophene-1-oxide 1090000.0000 1010000.0000 1040000.0000 1110000.0000 1060000.0000 1060000.0000 1050000.0000 1100000.0000 1040000.0000 989000.0000 1050000.0000 1170000.0000 1090000.0000 1110000.0000 1080000.0000 1050000.0000 THREONINE/HOMOSERINE_R1 5000000.0000 3200000.0000 3960000.0000 3520000.0000 3690000.0000 2820000.0000 1560000.0000 1990000.0000 3660000.0000 3640000.0000 3490000.0000 2690000.0000 2920000.0000 3110000.0000 2670000.0000 2870000.0000 THREONINE/HOMOSERINE_R2 366000.0000 164000.0000 434000.0000 318000.0000 190000.0000 162000.0000 107000.0000 175000.0000 161000.0000 205000.0000 217000.0000 90600.0000 89700.0000 214000.0000 135000.0000 120000.0000 Trigonelline 475000000.0000 339000000.0000 379000000.0000 319000000.0000 319000000.0000 364000000.0000 197000000.0000 255000000.0000 467000000.0000 478000000.0000 455000000.0000 292000000.0000 307000000.0000 312000000.0000 243000000.0000 266000000.0000 Tryptophan 20700000.0000 10300000.0000 13900000.0000 12800000.0000 14400000.0000 12000000.0000 6930000.0000 10700000.0000 19000000.0000 20400000.0000 20400000.0000 11300000.0000 11400000.0000 12600000.0000 12000000.0000 10700000.0000 Tryptophan-2,3,3-D3 93000000.0000 69300000.0000 78100000.0000 85600000.0000 88100000.0000 71300000.0000 61300000.0000 96800000.0000 94500000.0000 83000000.0000 83900000.0000 105000000.0000 102000000.0000 101000000.0000 110000000.0000 96100000.0000 Tryptophan-NH3 8850000.0000 4140000.0000 5450000.0000 5130000.0000 6130000.0000 4860000.0000 2790000.0000 4390000.0000 7620000.0000 8540000.0000 8770000.0000 4800000.0000 4790000.0000 5020000.0000 4860000.0000 4270000.0000 URATE 51600.0000 33700.0000 33100.0000 56600.0000 39400.0000 41200.0000 38500.0000 28100.0000 90500.0000 52400.0000 61600.0000 22400.0000 45200.0000 41800.0000 29300.0000 27800.0000 Valerylcarnitine 364000.0000 332000.0000 354000.0000 306000.0000 346000.0000 580000.0000 370000.0000 350000.0000 786000.0000 627000.0000 535000.0000 289000.0000 328000.0000 416000.0000 331000.0000 402000.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index Moverz Quant Local ID PubChem CID KEGG ID mass spectrum 1,2-Benzisothiazolin-3-one 9.91 17520 152.0163 2'-DEOXYADENOSINE 6.00 13730 252.1086 2-Hydroxyphenylalanine 3.26 6950574 182.0809 3,4-DIHYDROXY-L-PHENYLALANINE 2.25 6047 198.0757 4-AMINOBUTANOATE (GABA)_R1 0.77 119 104.0706 4-AMINOBUTANOATE (GABA)_R2 0.97 119 104.0706 4-GUANIDINOBUTANOATE 1.52 500 146.0922 5-(Dihydroxyphenyl)-gamma-Valerolactone 7.18 152432 209.0784 5-AMINOLEVULINIC ACID 0.74 137 132.0651 5-HYDROXY-L-TRYPTOPHAN 6.63 144 221.0916 5-Hydroxymethyl-2-furaldehyde 0.77 237332 127.0389 Acyl-Carnitine(5-OH) 6.58 262.1643 ALANINE/SARCOSINE 0.78 90.0550 ALDOPENTOSE 0.93 173.0426 Allopurinol 6.04 2094 137.0457 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 0.82 162.0759 Anthranilate 8.56 227 120.0443 BETAINE 0.78 247 118.0862 BOC-D-Phenylalanine 11.38 637610 166.0861 BOC-L-Tyrosine 9.98 117439 182.0809 BUTYROBETAINE_R1 1.08 C01181 146.1174 BUTYROBETAINE_R2 1.18 C01181 146.1174 Choline 0.80 305 104.1070 CITRULLINE 0.77 9750 176.1025 CREATINE 0.88 586 132.0769 Creatine-D3 0.88 135.0954 Decanoylcarnitine 11.60 10245190 316.2476 DEOXYCYTIDINE 2.10 13711 228.0969 Formylkynurenine 10.63 910 237.0865 Glycerophosphocholine 0.75 71920 258.1095 Glycyl-L-leucine 6.71 92843 189.1229 GUANINE 1.41 764 152.0561 HOMOCYSTEINE 0.98 778 136.0423 HYPOXANTHINE 1.96 790 137.0458 Isobutyrylcarnitine 7.37 10177002 232.1539 Isocytosine 1.52 66950 112.0506 Isovalerylcarnitine 8.04 169235 246.1695 L-ASPARAGINE 0.71 6267 133.0606 L-CARNITINE 0.90 10917 162.1121 L-GLUTAMINE_R1 0.73 5961 147.0762 L-GLUTAMINE_R2 0.92 5961 147.0760 L-Isoleucine 2.10 6306 132.1019 L-KYNURENINE 6.38 161166 209.0914 L-LEUCINE 2.37 857 132.1019 L-Leucine 13C6 2.37 138.1221 L-Leucine-D10 2.34 16213587 142.1645 L-Phenylalanine 13C6 6.15 172.1068 L-PROLINE 0.82 145742 116.0706 METHYL BETA-D-GALACTOSIDE 0.99 94214 217.0685 N-ALPHA-ACETYL-L-LYSINE 0.95 92907 189.1229 N-BOC-L-Aspartic Acid 8.45 99718 134.0446 N-BOC-L-tert-Leucine 10.84 2734668 132.1017 N-BOC-L-Tryptophan_R1 11.41 205.0968 N-BOC-L-Tryptophan_R2 11.41 327.1308 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 0.71 440120 189.1595 NICOTINAMIDE_R1 1.55 936 123.0553 NICOTINAMIDE_R2 1.39 936 123.0553 N-METHYL-D-ASPARTIC ACID 0.75 22880 148.0602 Octanoylcarnitine 10.36 11953814 288.2163 PHENETHYLAMINE 6.74 1001 122.0963 Phenylalanine 6.10 6140 166.0861 PICOLINIC ACID 1.29 1018 124.0394 PIPECOLATE/L-PIPECOLIC ACID 1.12 439227 130.0862 Proprionylcarnitine 6.55 107738 218.1383 Pyroglutamic Acid 1.72 7405 130.0499 SEROTONIN 6.86 5202 177.1020 Source Fragment TRP 7.62 118.0651 Stachydrine 0.92 115244 144.1018 SUCCINATE 2.19 1110 141.0156 TAURINE 0.72 1123 126.0223 Tetrahydrothiophene-1-oxide 2.17 1128 105.0369 THREONINE/HOMOSERINE_R1 0.73 120.0655 THREONINE/HOMOSERINE_R2 0.86 120.0654 Trigonelline 0.90 5570 138.0547 Tryptophan 7.62 6305 205.0970 Tryptophan-2,3,3-D3 7.61 208.1156 Tryptophan-NH3 7.61 188.0703 URATE 1.79 1175 169.0357 Valerylcarnitine 7.89 6426903 246.1695 METABOLITES_END #END