#METABOLOMICS WORKBENCH amitch_20190311_084918 DATATRACK_ID:1669 STUDY_ID:ST001163 ANALYSIS_ID:AN001924 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 -80℃ SP:EXTRACT_STORAGE -80℃ #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 Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Metaboanalyst for data processing MS:MS_RESULTS_FILE ST001163_AN001924_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 986000.0000 818000.0000 735000.0000 827000.0000 983000.0000 1040000.0000 973000.0000 1110000.0000 700000.0000 873000.0000 1430000.0000 1130000.0000 1090000.0000 676000.0000 966000.0000 941000.0000 3,4-DIHYDROXYBENZOATE 261000.0000 150000.0000 103000.0000 104000.0000 205000.0000 115000.0000 41900.0000 41000.0000 5090.0000 202000.0000 106000.0000 82400.0000 15200.0000 69100.0000 53700.0000 65100.0000 3,4-DIHYDROXY-L-PHENYLALANINE 501000.0000 71200.0000 132000.0000 136000.0000 174000.0000 16500.0000 0.0000 6110.0000 4520.0000 430000.0000 181000.0000 92900.0000 76100.0000 50600.0000 66800.0000 33300.0000 ADENINE 387000.0000 415000.0000 129000.0000 758000.0000 592000.0000 169000.0000 66700.0000 163000.0000 320000.0000 1450000.0000 1380000.0000 194000.0000 178000.0000 125000.0000 180000.0000 224000.0000 ALDOPENTOSE 8820000.0000 3830000.0000 3810000.0000 3910000.0000 4670000.0000 4450000.0000 1470000.0000 166000.0000 5020000.0000 6690000.0000 5490000.0000 148000.0000 2780000.0000 110000.0000 2120000.0000 2410000.0000 ANTHRANILATE 37600.0000 27300.0000 28200.0000 50000.0000 45400.0000 44500.0000 33500.0000 29000.0000 48400.0000 60800.0000 49100.0000 27400.0000 19700.0000 15600.0000 23100.0000 22900.0000 Arachidonic Acid (20:4) 2820.0000 2460.0000 2760.0000 0.0000 0.0000 7520.0000 0.0000 1850.0000 0.0000 0.0000 3050.0000 2330.0000 2920.0000 2130.0000 2740.0000 2220.0000 ASCORBIC ACID 400000.0000 230000.0000 244000.0000 267000.0000 332000.0000 339000.0000 129000.0000 263000.0000 322000.0000 479000.0000 396000.0000 299000.0000 277000.0000 206000.0000 214000.0000 209000.0000 ASCORBIC ACID-2H 5030000.0000 2560000.0000 3070000.0000 3340000.0000 3480000.0000 3990000.0000 1280000.0000 2480000.0000 4640000.0000 7630000.0000 5170000.0000 3850000.0000 2700000.0000 2370000.0000 2650000.0000 2110000.0000 BOC-L-Tyrosine_R1 95200000.0000 74900000.0000 72700000.0000 82100000.0000 94700000.0000 92900000.0000 78200000.0000 92000000.0000 74400000.0000 97600000.0000 94600000.0000 98400000.0000 95600000.0000 69400000.0000 87700000.0000 79900000.0000 BOC-L-Tyrosine_R2 56300000.0000 45100000.0000 42400000.0000 49800000.0000 55600000.0000 54400000.0000 46500000.0000 54200000.0000 44900000.0000 56100000.0000 56000000.0000 57700000.0000 55300000.0000 41300000.0000 51800000.0000 47700000.0000 C6H12O6-HEXOSE/KETOSE/INOSITOL 1280000.0000 602000.0000 764000.0000 711000.0000 814000.0000 643000.0000 191000.0000 375000.0000 639000.0000 1110000.0000 924000.0000 268000.0000 301000.0000 229000.0000 294000.0000 283000.0000 CARNOSINE 17200.0000 5280.0000 0.0000 9730.0000 10300.0000 0.0000 0.0000 0.0000 0.0000 12800.0000 8860.0000 7580.0000 5620.0000 0.0000 0.0000 0.0000 Chenodeoxycholic Acid (CDCA) 2980.0000 1550.0000 2100.0000 1970.0000 2430.0000 2290.0000 2090.0000 4990.0000 2360.0000 1980.0000 2280.0000 2030.0000 2250.0000 1720.0000 2900.0000 2380.0000 CITRIC ACID-13C6 8390000.0000 7120000.0000 4910000.0000 7260000.0000 8380000.0000 8030000.0000 9190000.0000 8770000.0000 3730000.0000 7720000.0000 8210000.0000 8350000.0000 8800000.0000 6120000.0000 9140000.0000 7580000.0000 CREATINE 3710000.0000 2000000.0000 2120000.0000 2490000.0000 2850000.0000 2490000.0000 1160000.0000 1990000.0000 2390000.0000 2880000.0000 3180000.0000 2970000.0000 3000000.0000 1830000.0000 2040000.0000 2200000.0000 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 171000.0000 102000.0000 80700.0000 124000.0000 102000.0000 101000.0000 40400.0000 64900.0000 101000.0000 2090000.0000 3260000.0000 88800.0000 62400.0000 40300.0000 68800.0000 58100.0000 D-SACCHARIC ACID 299000.0000 192000.0000 223000.0000 183000.0000 239000.0000 184000.0000 76800.0000 192000.0000 328000.0000 296000.0000 357000.0000 223000.0000 224000.0000 257000.0000 328000.0000 296000.0000 Fumaric Acid 198000.0000 96900.0000 103000.0000 123000.0000 158000.0000 145000.0000 62500.0000 110000.0000 116000.0000 187000.0000 175000.0000 91800.0000 91000.0000 74000.0000 76000.0000 80600.0000 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 254000.0000 170000.0000 197000.0000 223000.0000 215000.0000 217000.0000 95600.0000 133000.0000 240000.0000 289000.0000 275000.0000 138000.0000 163000.0000 169000.0000 262000.0000 112000.0000 GLUCOSE/FRUCTOSE_R1 5680000.0000 2220000.0000 2610000.0000 2510000.0000 3240000.0000 2530000.0000 1130000.0000 1500000.0000 2960000.0000 4270000.0000 4050000.0000 2280000.0000 2210000.0000 1360000.0000 1770000.0000 1720000.0000 GLUCOSE/FRUCTOSE_R2 1910000.0000 751000.0000 856000.0000 867000.0000 1170000.0000 838000.0000 371000.0000 507000.0000 987000.0000 1450000.0000 1380000.0000 781000.0000 749000.0000 449000.0000 594000.0000 576000.0000 GLYCERIC ACID 114000.0000 61900.0000 48300.0000 29200.0000 62400.0000 104000.0000 65900.0000 52400.0000 53200.0000 43100.0000 90900.0000 33800.0000 22100.0000 26600.0000 22800.0000 39600.0000 GLYCOLATE 495000.0000 426000.0000 419000.0000 432000.0000 466000.0000 472000.0000 429000.0000 471000.0000 413000.0000 423000.0000 490000.0000 478000.0000 495000.0000 394000.0000 429000.0000 451000.0000 Guanosine 769000.0000 388000.0000 374000.0000 548000.0000 431000.0000 403000.0000 146000.0000 224000.0000 602000.0000 676000.0000 703000.0000 123000.0000 134000.0000 89800.0000 101000.0000 129000.0000 Inosine 133000.0000 73000.0000 77100.0000 61000.0000 79800.0000 101000.0000 54900.0000 86600.0000 111000.0000 124000.0000 121000.0000 54600.0000 62600.0000 48000.0000 44200.0000 73500.0000 L-ANSERINE 7710.0000 22600.0000 11100.0000 12100.0000 23400.0000 0.0000 0.0000 10200.0000 5960.0000 29400.0000 10400.0000 18900.0000 6980.0000 0.0000 0.0000 8960.0000 L-CARNITINE 630000.0000 303000.0000 309000.0000 389000.0000 434000.0000 631000.0000 207000.0000 352000.0000 593000.0000 809000.0000 714000.0000 409000.0000 361000.0000 253000.0000 300000.0000 352000.0000 L-GLUTAMIC ACID_R1 2360000.0000 1520000.0000 1680000.0000 1800000.0000 2100000.0000 2440000.0000 1560000.0000 1840000.0000 2610000.0000 2410000.0000 2410000.0000 1770000.0000 1910000.0000 1410000.0000 1930000.0000 1620000.0000 L-GLUTAMIC ACID_R2 989000.0000 614000.0000 713000.0000 730000.0000 874000.0000 1300000.0000 522000.0000 658000.0000 1110000.0000 1190000.0000 1180000.0000 616000.0000 703000.0000 495000.0000 636000.0000 573000.0000 L-GLUTAMINE 7730000.0000 3430000.0000 4580000.0000 4390000.0000 5860000.0000 4710000.0000 2130000.0000 2970000.0000 5240000.0000 7760000.0000 119000.0000 3910000.0000 3680000.0000 2720000.0000 3750000.0000 3230000.0000 L-ISOLEUCINE 27900.0000 9780.0000 20200.0000 21600.0000 25300.0000 17600.0000 4730.0000 5200.0000 16600.0000 24400.0000 21500.0000 8460.0000 7360.0000 6890.0000 7050.0000 8180.0000 LL-2,6-DIAMINOHEPTANEDIOATE 620000.0000 263000.0000 335000.0000 340000.0000 422000.0000 522000.0000 172000.0000 286000.0000 584000.0000 698000.0000 661000.0000 255000.0000 231000.0000 182000.0000 165000.0000 230000.0000 L-Phenylalanine-13C6 325000.0000 233000.0000 215000.0000 268000.0000 314000.0000 311000.0000 268000.0000 330000.0000 240000.0000 303000.0000 292000.0000 304000.0000 283000.0000 192000.0000 262000.0000 221000.0000 L-TYROSINE 134000.0000 72900.0000 74000.0000 114000.0000 178000.0000 174000.0000 90400.0000 106000.0000 172000.0000 222000.0000 217000.0000 112000.0000 101000.0000 93200.0000 97200.0000 95900.0000 L-Tyrosine-13C6 337000.0000 228000.0000 200000.0000 266000.0000 331000.0000 326000.0000 272000.0000 304000.0000 225000.0000 318000.0000 305000.0000 319000.0000 305000.0000 221000.0000 262000.0000 237000.0000 MALATE 4300000.0000 2780000.0000 3020000.0000 3110000.0000 3590000.0000 3720000.0000 1870000.0000 2890000.0000 4370000.0000 5210000.0000 5150000.0000 2060000.0000 2430000.0000 1860000.0000 1690000.0000 1850000.0000 METHYLMALONATE 2270000.0000 468000.0000 411000.0000 699000.0000 432000.0000 447000.0000 243000.0000 171000.0000 931000.0000 1330000.0000 1070000.0000 319000.0000 482000.0000 228000.0000 404000.0000 242000.0000 N-ACETYL-HEXOSAMINE 853000.0000 541000.0000 545000.0000 612000.0000 713000.0000 777000.0000 404000.0000 594000.0000 670000.0000 827000.0000 840000.0000 667000.0000 660000.0000 439000.0000 524000.0000 552000.0000 N-ACETYL-L-ASPARTIC ACID 72300.0000 38100.0000 42800.0000 45100.0000 53800.0000 88900.0000 30000.0000 45500.0000 56200.0000 59600.0000 56300.0000 26500.0000 28700.0000 20400.0000 29000.0000 33300.0000 N-ACETYLSEROTONIN 592000.0000 327000.0000 349000.0000 416000.0000 473000.0000 435000.0000 438000.0000 512000.0000 414000.0000 358000.0000 465000.0000 713000.0000 701000.0000 331000.0000 554000.0000 588000.0000 N-BOC-L-Aspartic Acid_R1 79700000.0000 62200000.0000 55700000.0000 71900000.0000 81100000.0000 75600000.0000 66600000.0000 80800000.0000 57800000.0000 75200000.0000 77900000.0000 83400000.0000 77500000.0000 52600000.0000 71400000.0000 64200000.0000 N-BOC-L-Aspartic Acid_R2 17500000.0000 13200000.0000 12000000.0000 15400000.0000 17800000.0000 16400000.0000 13800000.0000 17400000.0000 12300000.0000 16200000.0000 16300000.0000 17400000.0000 16700000.0000 11700000.0000 14800000.0000 13500000.0000 N-BOC-L-tert-Leucine_R1 63800000.0000 50600000.0000 45600000.0000 51300000.0000 57500000.0000 61200000.0000 51400000.0000 62300000.0000 47900000.0000 56800000.0000 60200000.0000 63400000.0000 61000000.0000 40100000.0000 50300000.0000 50500000.0000 N-BOC-L-tert-Leucine_R2 26600000.0000 20100000.0000 18400000.0000 21500000.0000 24000000.0000 25500000.0000 21800000.0000 25900000.0000 19400000.0000 23900000.0000 24700000.0000 26500000.0000 24900000.0000 16000000.0000 21200000.0000 20700000.0000 N-BOC-L-Tryptophan_R1 76800000.0000 59300000.0000 57500000.0000 70400000.0000 76300000.0000 76700000.0000 67000000.0000 79300000.0000 58600000.0000 77100000.0000 75400000.0000 83500000.0000 77700000.0000 56800000.0000 73100000.0000 69000000.0000 N-BOC-L-Tryptophan_R2 65200000.0000 50900000.0000 49700000.0000 60600000.0000 65200000.0000 64400000.0000 59300000.0000 67800000.0000 50500000.0000 66100000.0000 64800000.0000 70600000.0000 66300000.0000 48700000.0000 64000000.0000 59100000.0000 N-METHYL-L-GLUTAMATE 2580000.0000 1590000.0000 1350000.0000 1390000.0000 1470000.0000 97400.0000 564000.0000 1150000.0000 1630000.0000 2790000.0000 2830000.0000 980000.0000 1110000.0000 813000.0000 799000.0000 944000.0000 Propionic Acid-13C3 80300.0000 69100.0000 61600.0000 72000.0000 75600.0000 77600.0000 64600.0000 69700.0000 70600.0000 74800.0000 67100.0000 74600.0000 81100.0000 61900.0000 74900.0000 80700.0000 Salicylic Acid-D4 6320000.0000 4680000.0000 4360000.0000 5200000.0000 5900000.0000 6030000.0000 4990000.0000 6020000.0000 4690000.0000 5970000.0000 5970000.0000 6190000.0000 5810000.0000 3840000.0000 5190000.0000 4890000.0000 SARCOSINE/BETA-ALANINE 1950000.0000 1050000.0000 1170000.0000 1270000.0000 1400000.0000 1350000.0000 685000.0000 1080000.0000 1350000.0000 1580000.0000 1580000.0000 1480000.0000 1550000.0000 1040000.0000 1160000.0000 1170000.0000 SUCCINIC ACID-13C4 2480000.0000 1920000.0000 1790000.0000 2150000.0000 2430000.0000 2380000.0000 2020000.0000 2450000.0000 1840000.0000 2230000.0000 2350000.0000 2540000.0000 2270000.0000 1700000.0000 2030000.0000 2040000.0000 Sulfoacetaldehyde 416000.0000 391000.0000 335000.0000 353000.0000 343000.0000 340000.0000 197000.0000 313000.0000 279000.0000 489000.0000 452000.0000 316000.0000 293000.0000 243000.0000 225000.0000 252000.0000 Taurocholic acid (TCA) 13500.0000 2170.0000 2320.0000 1800.0000 2230.0000 2320.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2730.0000 0.0000 2500.0000 2590.0000 0.0000 THREONINE/HOMOSERINE 619000.0000 325000.0000 414000.0000 428000.0000 467000.0000 355000.0000 169000.0000 227000.0000 423000.0000 486000.0000 431000.0000 333000.0000 324000.0000 287000.0000 295000.0000 333000.0000 Tryptophan 879000.0000 373000.0000 445000.0000 485000.0000 650000.0000 520000.0000 229000.0000 475000.0000 708000.0000 839000.0000 961000.0000 534000.0000 468000.0000 366000.0000 482000.0000 414000.0000 URATE 64400.0000 28500.0000 34200.0000 55900.0000 53000.0000 50600.0000 35600.0000 40900.0000 82300.0000 86400.0000 101000.0000 27100.0000 40000.0000 28000.0000 33800.0000 26300.0000 XANTHINE 53400.0000 26100.0000 23700.0000 57200.0000 55200.0000 38500.0000 17800.0000 33400.0000 29500.0000 49500.0000 57400.0000 72100.0000 21300.0000 19100.0000 9810.0000 18900.0000 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 9.90 17520 150.0016 3,4-DIHYDROXYBENZOATE 6.79 72 153.0194 3,4-DIHYDROXY-L-PHENYLALANINE 2.25 6047 196.0611 ADENINE 1.41 190 134.0471 ALDOPENTOSE 0.96 149.0453 ANTHRANILATE 7.87 227 136.0403 Arachidonic Acid (20:4) 15.88 444899 303.2325 ASCORBIC ACID 0.92 54670067 175.0241 ASCORBIC ACID-2H 0.89 54670067 173.0089 BOC-L-Tyrosine_R1 9.96 206.0456 BOC-L-Tyrosine_R2 9.96 280.1186 C6H12O6-HEXOSE/KETOSE/INOSITOL 0.91 179.0559 CARNOSINE 0.72 439224 225.0992 Chenodeoxycholic Acid (CDCA) 12.19 437.2904 CITRIC ACID-13C6 1.82 16217547 197.0396 CREATINE 0.89 586 130.0621 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 0.91 193.0351 D-SACCHARIC ACID 0.75 33037 209.0300 Fumaric Acid 1.95 444972 C00122 115.0035 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 0.74 195.0508 GLUCOSE/FRUCTOSE_R1 0.72 C00293/C01496 215.0325 GLUCOSE/FRUCTOSE_R2 0.73 5793 217.0298 GLYCERIC ACID 1.00 439194 105.0189 GLYCOLATE 0.85 757 75.0081 Guanosine 6.27 6802 282.0841 Inosine 0.96 135398641 C00294 267.0715 L-ANSERINE 0.83 112072 239.1143 L-CARNITINE 0.93 10917 196.0742 L-GLUTAMIC ACID_R1 0.75 33032 146.0458 L-GLUTAMIC ACID_R2 0.86 33032 146.0457 L-GLUTAMINE 0.73 5961 145.0617 L-ISOLEUCINE 2.33 6306 130.0872 LL-2,6-DIAMINOHEPTANEDIOATE 0.82 439283 189.0879 L-Phenylalanine-13C6 6.09 71309396 170.0916 L-TYROSINE 3.27 6057 180.0664 L-Tyrosine-13C6 3.27 12144755 186.0864 MALATE 1.05 92824 133.0141 METHYLMALONATE 2.63 487 117.0191 N-ACETYL-HEXOSAMINE 0.83 220.0823 N-ACETYL-L-ASPARTIC ACID 1.55 65065 174.0405 N-ACETYLSEROTONIN 8.07 903 218.1017 N-BOC-L-Aspartic Acid_R1 8.45 232.0825 N-BOC-L-Aspartic Acid_R2 8.43 158.0093 N-BOC-L-tert-Leucine_R1 10.82 156.0665 N-BOC-L-tert-Leucine_R2 10.82 230.1394 N-BOC-L-Tryptophan_R1 11.41 229.0615 N-BOC-L-Tryptophan_R2 11.41 303.1348 N-METHYL-L-GLUTAMATE 0.85 439377 160.0613 Propionic Acid-13C3 2.19 9877334 76.0388 Salicylic Acid-D4 9.87 46782907 141.0495 SARCOSINE/BETA-ALANINE 0.87 88.0399 SUCCINIC ACID-13C4 2.17 16213533 121.0322 Sulfoacetaldehyde 0.78 160226 122.9756 Taurocholic acid (TCA) 9.89 514.2829 THREONINE/HOMOSERINE 0.73 118.0508 Tryptophan 7.60 6305 203.0824 URATE 1.80 1175 167.0208 XANTHINE 2.42 1188 151.0258 METABOLITES_END #END