#METABOLOMICS WORKBENCH kpaglia_20210211_145130_mwtab DATATRACK_ID:2477 STUDY_ID:ST001700 ANALYSIS_ID:AN002771 PROJECT_ID:000000 VERSION 1 CREATED_ON February 17, 2021, 11:07 am #PROJECT PR:PROJECT_TITLE A cross-sectional study of functional and metabolic changes during aging through PR:PROJECT_TITLE the lifespan in male mice PR:PROJECT_TYPE Untargeted metabolomics PR:PROJECT_SUMMARY Aging is associated with distinct phenotypical, physiological, and functional PR:PROJECT_SUMMARY changes, leading to the onset of disease and death. The progression of PR:PROJECT_SUMMARY aging-related traits varies widely among individuals, influenced by their PR:PROJECT_SUMMARY environment, lifestyle, and genetics. In this study, we performed physiologic PR:PROJECT_SUMMARY and functional tests cross-sectionally throughout the entire lifespan of male PR:PROJECT_SUMMARY C57BL/6N mice. In parallel, metabolomics analyses in serum, brain, liver, heart, PR:PROJECT_SUMMARY and skeletal muscle were also performed to identify signatures associated with PR:PROJECT_SUMMARY frailty and age-dependent functional decline. Our findings indicate that the PR:PROJECT_SUMMARY decline in gait speed as a function of age and frailty is associated with PR:PROJECT_SUMMARY dramatic increases in the energetic cost of physical activity and decreases in PR:PROJECT_SUMMARY working capacity. Aging and functional decline prompt organs to rewire their PR:PROJECT_SUMMARY substrate selection and metabolism towards redox-related pathways, mainly in PR:PROJECT_SUMMARY liver and heart. Collectively, the data provide a framework to further PR:PROJECT_SUMMARY understand and characterize processes of aging at the individual and organ PR:PROJECT_SUMMARY levels. PR:INSTITUTE National Institutes of Health PR:DEPARTMENT Experimental Gerontology Section and Translational Gerontology Branch PR:LABORATORY NIA PR:LAST_NAME de Cabo PR:FIRST_NAME Rafael PR:ADDRESS 251 Bayview Blvd. Suite 100/Room 5C214. Baltimore, MD 21224 PR:EMAIL deCaboRa@grc.nia.nih.gov PR:PHONE 1-410-558-8510 PR:FUNDING_SOURCE Intramural Research Program of the National Institute on Aging, NIH #STUDY ST:STUDY_TITLE A cross-sectional study of functional and metabolic changes during aging through ST:STUDY_TITLE the lifespan in male mice (Serum) part-II ST:STUDY_SUMMARY Aging is associated with distinct phenotypical, physiological, and functional ST:STUDY_SUMMARY changes, leading to the onset of disease and death. The progression of ST:STUDY_SUMMARY aging-related traits varies widely among individuals, influenced by their ST:STUDY_SUMMARY environment, lifestyle, and genetics. In this study, we performed physiologic ST:STUDY_SUMMARY and functional tests cross-sectionally throughout the entire lifespan of male ST:STUDY_SUMMARY C57BL/6N mice. In parallel, metabolomics analyses in serum, brain, liver, heart, ST:STUDY_SUMMARY and skeletal muscle were also performed to identify signatures associated with ST:STUDY_SUMMARY frailty and age-dependent functional decline. Our findings indicate that the ST:STUDY_SUMMARY decline in gait speed as a function of age and frailty is associated with ST:STUDY_SUMMARY dramatic increases in the energetic cost of physical activity and decreases in ST:STUDY_SUMMARY working capacity. Aging and functional decline prompt organs to rewire their ST:STUDY_SUMMARY substrate selection and metabolism towards redox-related pathways, mainly in ST:STUDY_SUMMARY liver and heart. Collectively, the data provide a framework to further ST:STUDY_SUMMARY understand and characterize processes of aging at the individual and organ ST:STUDY_SUMMARY levels. ST:INSTITUTE National Institutes of Health ST:DEPARTMENT NIA ST:LABORATORY Experimental Gerontology Section and Translational Gerontology Branch ST:LAST_NAME de Cabo ST:FIRST_NAME Rafael ST:ADDRESS 251 Bayview Blvd. Suite 100/Room 5C214. Baltimore, MD 21224 ST:EMAIL deCaboRa@grc.nia.nih.gov ST:PHONE 1-410-558-8510 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 27_serum_027 Age:old RAW_FILE_NAME=160329aOEsa01_1.cdf SUBJECT_SAMPLE_FACTORS - 11_serum_011 Age:old RAW_FILE_NAME=160329aOEsa02_1.cdf SUBJECT_SAMPLE_FACTORS - 28_serum_028 Age:old RAW_FILE_NAME=160329aOEsa03_1.cdf SUBJECT_SAMPLE_FACTORS - 2_serum_002 Age:old RAW_FILE_NAME=160329aOEsa04_1.cdf SUBJECT_SAMPLE_FACTORS - 9_serum_009 Age:old RAW_FILE_NAME=160329aOEsa05_1.cdf SUBJECT_SAMPLE_FACTORS - 29_serum_029 Age:old RAW_FILE_NAME=160329aOEsa06_1.cdf SUBJECT_SAMPLE_FACTORS - 8_serum_008 Age:old RAW_FILE_NAME=160329aOEsa07_1.cdf SUBJECT_SAMPLE_FACTORS - 3_serum_003 Age:old RAW_FILE_NAME=160329aOEsa08_1.cdf SUBJECT_SAMPLE_FACTORS - 20_serum_020 Age:old RAW_FILE_NAME=160329aOEsa09_1.cdf SUBJECT_SAMPLE_FACTORS - 15_serum_015 Age:old RAW_FILE_NAME=160329aOEsa10_1.cdf SUBJECT_SAMPLE_FACTORS - 6_serum_006 Age:old RAW_FILE_NAME=160329aOEsa11_1.cdf SUBJECT_SAMPLE_FACTORS - 12_serum_012 Age:mid age RAW_FILE_NAME=160329aOEsa12_1.cdf SUBJECT_SAMPLE_FACTORS - 19_serum_019 Age:mid age RAW_FILE_NAME=160329aOEsa13_1.cdf SUBJECT_SAMPLE_FACTORS - 14_serum_014 Age:mid age RAW_FILE_NAME=160329aOEsa14_1.cdf SUBJECT_SAMPLE_FACTORS - 5_serum_005 Age:mid age RAW_FILE_NAME=160329aOEsa15_1.cdf SUBJECT_SAMPLE_FACTORS - 4_serum_004 Age:mid age RAW_FILE_NAME=160329aOEsa16_1.cdf SUBJECT_SAMPLE_FACTORS - 30_serum_030 Age:mid age RAW_FILE_NAME=160329aOEsa17_1.cdf SUBJECT_SAMPLE_FACTORS - 10_serum_010 Age:mid age RAW_FILE_NAME=160329aOEsa18_1.cdf SUBJECT_SAMPLE_FACTORS - 18_serum_018 Age:young RAW_FILE_NAME=160329aOEsa19_1.cdf SUBJECT_SAMPLE_FACTORS - 22_serum_022 Age:young RAW_FILE_NAME=160329aOEsa20_1.cdf SUBJECT_SAMPLE_FACTORS - 24_serum_024 Age:young RAW_FILE_NAME=160329aOEsa21_1.cdf SUBJECT_SAMPLE_FACTORS - 25_serum_025 Age:young RAW_FILE_NAME=160329aOEsa22_1.cdf SUBJECT_SAMPLE_FACTORS - 17_serum_017 Age:young RAW_FILE_NAME=160329aOEsa23_1.cdf SUBJECT_SAMPLE_FACTORS - 23_serum_023 Age:young RAW_FILE_NAME=160329aOEsa24_1.cdf SUBJECT_SAMPLE_FACTORS - 7_serum_007 Age:young RAW_FILE_NAME=160329aOEsa25_1.cdf SUBJECT_SAMPLE_FACTORS - 21_serum_021 Age:young RAW_FILE_NAME=160329aOEsa26_1.cdf SUBJECT_SAMPLE_FACTORS - 13_serum_013 Age:young RAW_FILE_NAME=160329aOEsa27_1.cdf SUBJECT_SAMPLE_FACTORS - 16_serum_016 Age:young RAW_FILE_NAME=160329aOEsa28_1.cdf SUBJECT_SAMPLE_FACTORS - 1_serum_001 Age:young RAW_FILE_NAME=160329aOEsa29_2.cdf SUBJECT_SAMPLE_FACTORS - 26_serum_026 Age:young RAW_FILE_NAME=160329aOEsa30_1.cdf #COLLECTION CO:COLLECTION_SUMMARY Blood was extracted and serum obtained. Samples stored at -80 degrees. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY Healthy mice are divided based on their ages. 3 groups are presented: - Young TR:TREATMENT_SUMMARY (n=12): <15 mo-old - Mid (n=7): 15 to 20 mo-old - Old (n=11): >20 mo-old #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Sample preparation of blood plasma or serum samples for GCTOF analysis Purpose: SP:SAMPLEPREP_SUMMARY This SOP describes sample extraction and sample preparation for primary SP:SAMPLEPREP_SUMMARY metabolism profiling by gas chromatography/time-of-flight mass spectrometry SP:SAMPLEPREP_SUMMARY (GCTOF). References: Fiehn O, Kind T (2006) Metabolite profiling in blood SP:SAMPLEPREP_SUMMARY plasma. In: Metabolomics: Methods and Protocols. Weckwerth W (ed.), Humana SP:SAMPLEPREP_SUMMARY Press, Totowa NJ. Fiehn, O. Metabolomics by gas chromatography - mass SP:SAMPLEPREP_SUMMARY spectrometry: combined targeted and untargeted profiling. 2016. Curr. Protoc. SP:SAMPLEPREP_SUMMARY Mol. Biol. 114:30.4.1-30.4.32. doi: 10.1002/0471142727.mb3004s114. Starting SP:SAMPLEPREP_SUMMARY material: Plasma/serum: 30 µL sample volume or aliquot Equipment: Centrifuge SP:SAMPLEPREP_SUMMARY Eppendorf 5415 D Calibrated pipettes 1-200µL and 100-1000µL Multi-Tube SP:SAMPLEPREP_SUMMARY Vortexer (VWR VX-2500) Orbital Mixing Chilling/Heating Plate (Torrey Pines SP:SAMPLEPREP_SUMMARY Scientific Instruments) Speed vacuum concentration system (Labconco Centrivap SP:SAMPLEPREP_SUMMARY cold trap) Nitrogen line with Pasteur pipette Chemicals and consumables: Product SP:SAMPLEPREP_SUMMARY Manufacturer & Part Number Eppendorf tubes 1.5 mL, uncolored Eppendorf 022363204 SP:SAMPLEPREP_SUMMARY Crushed ice UC Davis Water, LC/MS Grade Fisher Optima W6-4 Acetonitrile, LC/MS SP:SAMPLEPREP_SUMMARY Grade Fisher Optima A955-4 Isopropanol, LC/MS Grade Fisher A461-4 pH paper 5-10 SP:SAMPLEPREP_SUMMARY Millipore Sigma 1095330001 Bioreclamation human plasma (disodium EDTA) SP:SAMPLEPREP_SUMMARY Bioreclamation HMPLEDTA Sample Preparation: Preparation of extraction solvent SP:SAMPLEPREP_SUMMARY For 1 L of extraction solvent, combine 375 mL of acetonitrile, 375 mL of SP:SAMPLEPREP_SUMMARY isopropanol, and 250 mL water in a 1 L bottle conditioned with the SP:SAMPLEPREP_SUMMARY aforementioned chemicals. If a different total volume of extraction solvent is SP:SAMPLEPREP_SUMMARY needed, simply mix acetonitrile, isopropanol, and water in volumes in proportion SP:SAMPLEPREP_SUMMARY 3:3:2. Purge the extraction solution mix for 5 min with nitrogen with small SP:SAMPLEPREP_SUMMARY bubbles. Make sure that the nitrogen line is flushed out of air before using it SP:SAMPLEPREP_SUMMARY for degassing the extraction solvent solution. Store at -20°C until use. Note: SP:SAMPLEPREP_SUMMARY if solvent freezes, sonicate until thawed and mix before use. Extraction Thaw SP:SAMPLEPREP_SUMMARY raw samples at room temperature (or in the refrigerator at 4?C) and vortex 10 SP:SAMPLEPREP_SUMMARY sec at low speed to homogenize. Aliquot 30 ?L of plasma sample into a 1.5 mL SP:SAMPLEPREP_SUMMARY Eppendorf tube. Keep all samples on ice. Add 1 mL 3:3:2 (v/v/v) ACN:IPA:H2O SP:SAMPLEPREP_SUMMARY extraction solvent (prechilled in a -20°C freezer). Vortex the sample for 10 SP:SAMPLEPREP_SUMMARY sec. Shake for 5 min at 4°C using the Orbital Mixing Chilling/Heating Plate. SP:SAMPLEPREP_SUMMARY Continue to keep all extracted samples on ice. Centrifuge samples for 2 min at SP:SAMPLEPREP_SUMMARY 14000 rcf. Aliquot two 450 ?L portions of the supernatant into 1.5 mL Eppendorf SP:SAMPLEPREP_SUMMARY tubes (one for analysis and one as a backup sample). Transfer 100 ?L of the SP:SAMPLEPREP_SUMMARY remaining supernatant from each sample to a 2, 15, or 50 mL tube for pools, SP:SAMPLEPREP_SUMMARY depending on number of samples in the study. Evaporate one 450 ?L aliquot of the SP:SAMPLEPREP_SUMMARY sample in the Labconco Centrivap cold trap concentrator to complete dryness. SP:SAMPLEPREP_SUMMARY Proceed with cleanup or store tubes at -20°C until cleanup. Pooling Transfer SP:SAMPLEPREP_SUMMARY multiple 475 µL aliquots of pooled samples to 1.5 mL Eppendorf tubes, one SP:SAMPLEPREP_SUMMARY aliquot for every 10 samples in the study. If there is still pool remaining, SP:SAMPLEPREP_SUMMARY prepare additional aliquots for backup. Centrifuge pool samples for 2 min at SP:SAMPLEPREP_SUMMARY 14000 rcf. Remove 450 µL supernatant to new 1.5 mL Eppendorf tube. Evaporate to SP:SAMPLEPREP_SUMMARY complete dryness in the Labconco Centrivap cold trap concentrator. Proceed with SP:SAMPLEPREP_SUMMARY cleanup or store tubes at -20°C until cleanup. Cleanup Resuspend the dried SP:SAMPLEPREP_SUMMARY aliquot with 500 ?L 50:50 (v/v) ACN:H2O (degassed as given above) and vortex for SP:SAMPLEPREP_SUMMARY about 10 sec. Centrifuge for 2 min at 14000 rcf. Remove 475 ?L supernatant to a SP:SAMPLEPREP_SUMMARY new 1.5 mL Eppendorf tube. Evaporate the transferred supernatant to complete SP:SAMPLEPREP_SUMMARY dryness in the Labconco Centrivap cold trap concentrator. Submit to SP:SAMPLEPREP_SUMMARY derivatization (see SOP “Derivatization of GC Samples & Standards”) or store SP:SAMPLEPREP_SUMMARY at -20°C until ready for analysis. Quality assurance For every 50 samples, SP:SAMPLEPREP_SUMMARY perform one method blank negative control extraction by applying the total SP:SAMPLEPREP_SUMMARY procedure (i.e. all materials and plastic ware) without biological sample. If no SP:SAMPLEPREP_SUMMARY combined pool was made from the extracted samples, use one commercial SP:SAMPLEPREP_SUMMARY plasma/serum pool sample per 10 authentic subject samples as control instead. SP:SAMPLEPREP_SUMMARY Disposal of waste Collect all chemicals in appropriate bottles and follow the SP:SAMPLEPREP_SUMMARY disposal rules. Collect residual plasma/serum samples in specifically designed SP:SAMPLEPREP_SUMMARY red ‘biohazard’ waste bags. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Primary metabolism by GCTOF CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus IV GC CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus IV TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS A Leco Pegasus IV time of flight mass spectrometer is controlled by the Leco MS:MS_COMMENTS ChromaTOF software vs. 2.32 (St. Joseph, MI). The transfer line temperature MS:MS_COMMENTS between gas chromatograph and mass spectrometer is set to 280°C. Electron MS:MS_COMMENTS impact ionization at 70V is employed with an ion source temperature of 250°C. MS:MS_COMMENTS Acquisition rate is 17 spectra/second, with a scan mass range of 85-500 Da. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized peak height MS_METABOLITE_DATA_START Samples 27_serum_027 11_serum_011 28_serum_028 2_serum_002 9_serum_009 29_serum_029 8_serum_008 3_serum_003 20_serum_020 15_serum_015 6_serum_006 12_serum_012 19_serum_019 14_serum_014 5_serum_005 4_serum_004 30_serum_030 10_serum_010 18_serum_018 22_serum_022 24_serum_024 25_serum_025 17_serum_017 23_serum_023 7_serum_007 21_serum_021 13_serum_013 16_serum_016 1_serum_001 26_serum_026 Factors Age:old Age:old Age:old Age:old Age:old Age:old Age:old Age:old Age:old Age:old Age:old Age:mid age Age:mid age Age:mid age Age:mid age Age:mid age Age:mid age Age:mid age Age:young Age:young Age:young Age:young Age:young Age:young Age:young Age:young Age:young Age:young Age:young Age:young xylose 17949 11039 27030 22932 24335 11804 19865 14288 41976 27056 10514 30114 15549 14304 14977 27620 18559 9283 14508 14202 18776 13240 29483 14346 31215 15342 24348 37365 36501 32617 xylitol 746 718 1207 656 806 1236 436 355 931 780 479 438 869 793 780 831 662 846 1023 1154 1216 1276 605 1325 538 1496 717 640 877 1593 xanthine 120 105 71 477 417 126 259 418 141 74 212 286 263 113 291 176 583 435 111 702 662 116 100 130 288 230 435 134 357 130 valine 100467 102739 92178 105099 103933 79668 107936 115056 114828 102184 117463 79749 107888 120644 87646 94234 114941 119060 96332 82943 107193 96859 133007 76413 94907 95847 102207 99937 98266 75846 uridine 1715 1243 2836 1365 1648 2954 1594 2671 1314 1319 1613 1675 1846 973 2391 965 1063 2280 1945 1251 3508 2752 867 4287 2903 1946 1972 1526 1261 5500 uric acid 1199 1608 2225 1292 2370 3074 2502 2508 1340 1533 2725 2089 1705 2008 2071 1919 1509 1427 1695 2555 8228 5109 562 7868 1214 2317 1520 866 1860 6450 urea 543135 466097 697759 546204 518939 546296 443969 449831 676191 510937 420685 494095 474474 501121 364671 473489 458947 559266 624519 531002 462550 495971 498250 168629 384035 530856 438177 481862 517710 184645 uracil 2129 936 1682 693 682 1036 881 1173 784 503 660 337 880 461 1210 704 413 627 451 1913 1321 985 510 1591 785 1153 385 589 425 1124 UDP GlcNAc 159 111 607 198 192 175 268 109 145 158 135 167 266 91 161 111 86 136 140 104 347 496 135 53 193 458 146 273 107 401 tyrosine 92783 60897 77511 66756 87539 68459 62631 75381 100376 67278 66134 73853 115358 62088 71143 74589 95161 89146 71893 75750 84349 75369 94994 75451 74619 92584 82359 87830 99118 75772 tryptophan 67279 55389 53726 64586 83990 54311 71685 60870 103034 67661 73601 73483 87497 62518 66569 70863 81416 88362 87555 93852 85949 63348 73649 56914 56707 99287 71954 73787 75720 69471 trehalose 228 364 299 583 557 525 345 174 532 522 208 454 507 416 549 482 288 580 490 385 495 259 337 419 321 465 736 626 938 571 trans-4-hydroxyproline 2601 4169 2414 2456 4429 2848 4633 4512 4520 4207 1688 4450 2251 3801 2035 4917 4007 3954 2577 3594 3606 3200 2811 4593 2940 4186 4470 4126 4967 5096 alpha-tocopherol 1208 1221 802 850 1706 1036 1561 1298 1506 1640 1555 2018 1443 1402 1270 1456 1160 1758 1315 1300 1386 1131 999 1441 1533 1328 1778 2111 745 1343 thymine 2017 393 1158 692 610 565 651 759 833 438 445 499 382 434 206 180 354 462 558 1617 298 1160 460 1008 401 494 349 438 474 360 thymidine 2695 635 1413 758 463 571 372 914 782 552 277 696 563 512 737 949 299 442 625 1974 1274 1529 539 736 467 1043 305 410 469 868 threonine 38939 34256 36548 62873 50803 48479 30618 44099 48446 46760 32434 36884 54688 29428 32835 52148 49657 46243 40563 28474 38175 32002 54488 40639 39028 31367 47316 50150 54655 43104 threonic acid 11935 8967 15675 13771 11855 13663 12281 8694 14438 10974 10202 14186 13224 8594 15571 15073 9427 13210 14524 14448 16480 17347 11509 22239 13375 14044 11918 13093 12004 16499 taurine 18659 55826 16875 20397 17016 24884 29470 8987 9241 8728 61278 15809 13300 136143 19984 9463 17387 11054 20273 20801 21950 19291 5083 12313 5884 12892 4368 4444 5559 3583 sulfuric acid 1623 9128 3469 2475 3065 3225 8062 2251 5080 3577 2380 2712 867 15368 5203 4137 2606 4269 2960 1321 4669 4849 4036 3046 3399 3329 5129 3714 7043 3915 sucrose 572 310 331 251 177 179 130 385 230 206 1381 322 351 79 315 283 322 113 270 867 251 184 448 529 288 2237 531 347 499 1432 succinic acid 1072 4037 18202 4498 8233 12068 8111 7482 2798 4894 7212 4684 6488 3949 16209 2910 4872 5987 7088 5056 19458 13461 3849 23946 8572 9139 6580 6103 1731 22439 stearic acid 251576 287039 190516 216882 203659 165962 268564 364156 213066 253186 252951 385472 216315 123137 356503 220254 182543 213436 208060 227069 228203 273935 234174 226142 257023 183122 376352 310704 268034 253294 sorbitol 2710 3815 1050 3914 6042 5044 5553 2298 6030 4193 3365 6946 4607 2863 2409 4288 677 5668 3632 5341 2985 859 3801 6538 6682 1709 5795 5001 4108 6298 serine 28454 34881 37616 54545 45360 51448 31358 45265 52998 47445 36669 43711 56085 29286 32592 55512 80366 46515 41228 48658 38239 35971 58281 51009 46793 49200 49543 56203 63801 50388 saccharic acid 763 291 662 324 423 390 404 362 552 408 296 574 401 415 631 485 307 561 551 593 570 1026 412 1169 626 819 486 563 523 963 ribose 1908 563 1547 1273 597 1430 665 3631 1608 630 503 1149 2485 570 456 852 4013 1667 1888 106 2458 2248 1277 2180 465 4834 829 2370 7615 5302 ribonic acid 3045 3240 6820 2638 1636 3762 3995 1259 5097 3193 1487 4520 786 1481 9319 4570 2381 262 4590 2797 1338 1025 3446 1492 4380 2312 2211 861 3953 1751 raffinose 505 243 343 105 107 274 112 518 287 141 156 245 204 170 483 562 286 628 496 96 68 276 361 267 416 153 190 367 268 273 pyrophosphate 527 601 815 519 1006 1104 1571 319 867 1296 308 585 848 832 234 1606 493 2125 1429 247 760 1012 1605 1425 195 1726 1094 770 1418 943 p-tolyl glucuronide 83 87 981 171 195 122 148 168 101 192 171 476 497 532 120 179 156 177 101 74 60 146 133 70 554 95 79 540 926 98 pseudo uridine 3108 1147 2714 1795 1900 1863 1827 1494 1904 1700 1523 1784 1356 1632 1300 1422 1306 1784 1957 2713 1583 2192 1565 1965 1676 2954 1528 828 1716 1701 proline 77651 29496 64770 25242 24663 44121 17388 27820 30457 33761 48398 14852 30290 18154 28868 22894 31315 32902 22747 39320 33858 36540 33168 27211 21043 26857 20611 20854 18660 19916 pinitol 771 153 1378 592 762 871 643 1004 1135 874 538 702 651 420 945 823 556 1217 913 589 454 895 687 982 730 764 913 896 962 1101 phosphoethanolamine 123 275 125 313 137 202 354 175 242 199 142 138 157 206 225 387 311 292 169 88 177 241 188 300 300 342 387 217 468 183 phosphate 15598 20779 13988 29707 19612 14656 33624 17453 17537 16971 18828 31779 18966 19515 18214 24782 17028 23374 31678 38332 26053 25172 17802 47753 21368 54934 24025 25883 13972 28953 phenylethylamine 2014 1767 1772 787 1022 987 1232 817 1182 925 1191 840 1371 1290 1069 1439 1070 1164 647 1940 1212 2027 729 773 1032 2976 725 675 954 1182 phenylalanine 40487 29973 33232 33514 39566 40619 34958 38965 45180 38534 34722 36171 44901 24846 34759 37793 40094 41252 34836 34040 29788 28309 41422 35930 34007 41847 43198 41213 45502 39720 pelargonic acid 20253 18153 10661 19026 20143 14300 15193 15963 16676 16624 12497 16794 15435 10238 16472 17874 12327 13918 15383 15079 11924 14594 20318 15412 17535 14852 16266 17201 20139 17271 parabanic acid NIST 1512 1817 2110 1595 1462 1485 1766 1254 765 1498 1855 1963 1522 1443 1636 1454 1429 1426 1962 2415 2873 3103 957 1830 1360 1546 1043 1297 1886 1907 pantothenic acid 465 330 264 326 108 498 369 223 259 250 259 274 329 236 261 264 280 405 310 328 355 320 100 479 375 316 315 44 124 404 palmitoleic acid 251 114 94 614 395 127 582 1379 234 311 512 688 116 473 65 93 65 243 519 448 482 248 498 305 514 616 215 137 1098 293 palmitic acid 34252 40486 23498 37345 35765 20750 41881 55884 27128 31774 33563 58358 27771 18764 49271 32938 23356 33262 28136 32333 32917 37520 37905 28377 39522 28951 52971 36963 54879 33229 oxoproline 126396 167502 131870 174700 143761 173391 160510 179068 150645 138114 141112 138192 134166 165521 145859 166808 153312 127425 136480 152055 119796 152186 117150 157897 155518 145308 126255 120046 134308 135187 oxalic acid 746 423 1060 636 707 700 630 500 1001 201 136 712 955 409 687 824 134 683 741 1010 922 964 779 1667 804 880 520 737 888 1100 ornithine 37937 9314 19432 12106 7225 14533 11752 10865 6057 11209 12492 6394 17436 6791 9430 7379 32457 9500 12033 12308 15420 16111 5251 8291 2696 14306 2861 4193 2269 2730 oleic acid 2375 1624 707 2330 2240 705 2818 6493 984 1638 2542 3279 973 1406 1293 799 1041 1418 1719 2222 1906 1421 3225 2636 1873 2676 1819 1363 5382 2080 oleamide NIST 10159 25091 14503 57308 27466 15798 31753 39446 4066 6879 34448 40476 6890 6079 33363 22488 19306 23185 11309 14655 5104 11803 4520 7966 20430 5045 36607 4006 63305 5203 octadecylglycerol 240 350 535 445 154 648 265 252 382 349 302 324 292 218 446 387 370 525 310 812 276 298 369 650 235 228 376 336 357 361 octadecanol 306 243 193 207 224 194 186 162 172 233 257 218 160 153 299 255 180 176 214 278 179 67 180 192 209 229 128 339 330 208 N-methylalanine 7158 6308 6473 2851 4693 4681 4513 3997 5249 5652 4910 3142 4790 6050 5128 3214 4958 3488 7424 7104 6515 7760 2635 3063 2748 3984 2569 4568 4133 2907 nicotinamide 449 360 410 412 697 483 462 457 630 524 570 449 747 416 420 426 653 498 680 91 398 589 603 629 445 469 499 663 554 571 N-acetylornithine 1557 1023 682 1108 1318 786 1327 728 851 1568 235 857 954 759 589 1413 1110 1625 1687 264 724 911 1093 353 1488 1050 1290 1246 987 1076 N-acetylmannosamine 274 91 99 96 229 151 197 121 250 217 117 261 173 243 195 214 175 290 267 231 160 176 186 218 62 282 222 206 272 302 n-acetylglutamate 2247 1146 2780 3385 3499 2856 2380 2995 4004 211 963 3372 2518 543 2543 4642 2721 3084 3592 4580 2139 2783 3475 4615 4701 4014 4295 4677 5842 5601 N-acetyl-D-tryptophan 374 290 688 326 457 439 466 490 317 405 456 342 305 269 388 316 286 366 369 465 519 453 304 703 278 819 509 378 240 637 n-acetyl-d-hexosamine 206 205 206 196 174 243 235 127 236 216 104 228 243 234 201 305 132 302 272 200 253 367 200 308 196 378 265 349 219 250 N-acetyl-D-galactosamine 217 1255 260 271 341 2012 255 111 198 199 191 356 292 1187 279 292 865 264 385 479 312 396 232 472 396 581 226 294 344 392 myristic acid 1098 678 740 725 783 637 1044 1757 871 831 808 867 785 755 1365 464 689 588 1092 1246 962 1011 1061 1009 611 1315 699 924 848 985 myo-inositol 38673 34107 69739 31318 39814 41422 8446 31579 38142 33381 26266 32433 34908 38178 40168 33157 30947 45237 35470 39323 33957 47867 29353 66400 35696 47729 39928 41152 31916 43299 methionine sulfoxide 37127 21275 30703 22410 21571 40066 16190 24295 31190 23745 15182 16517 28640 17944 27058 25198 29550 22473 21417 15483 16281 20014 18517 24104 16394 15740 18889 18991 20179 16811 methanolphosphate 5206 2686 1968 5122 2808 2933 4589 4295 4567 3674 2002 5538 4146 3418 4534 4326 4744 7850 5139 7891 3728 3730 4993 3932 4674 5696 3797 5392 5835 3963 mannose 28969 20356 24958 29635 29249 22979 25616 17139 29594 26796 23461 32880 20118 25579 21126 34189 11813 23640 35640 40233 33349 33029 26345 30476 28107 43526 21695 24591 36426 38849 malic acid 1248 7047 17423 8327 14515 14350 13961 4024 3140 6846 12279 4064 6818 3529 14304 4179 4007 4967 6853 7685 21557 22268 3959 22289 5760 13067 6557 6306 2092 20752 maleimide 284 568 443 1010 670 351 719 508 406 819 903 1337 593 788 1062 862 783 735 1225 739 783 795 105 628 471 451 639 875 929 795 lyxose 502 647 18173 427 1040 595 1574 973 3812 8384 363 886 844 1676 444 534 8225 960 625 2516 1264 650 7082 630 1820 854 2859 6492 868 2991 lysine 58478 24130 73953 44605 31817 43770 27128 45417 27992 38850 33875 25521 43294 34005 29667 34677 55515 24660 29553 19645 50547 53631 34180 34105 32905 29178 29049 30402 28321 29734 linoleic acid 3660 1418 1054 3466 2176 900 2315 10482 411 1702 1846 3926 732 2123 1270 1536 954 1078 2431 2666 2549 1774 4310 2575 2073 4005 1281 1103 7047 2254 leucine 78773 70027 81178 56598 54688 59650 65337 72058 68684 61988 91760 41906 64160 69025 61312 54078 65558 69614 55094 45243 60080 63075 75110 51294 53228 45038 48598 48843 50322 36989 lauric acid 6753 4597 3611 2678 8105 2955 7272 3914 6598 4205 3920 2631 3940 1779 3699 3189 2869 1495 7563 4070 2696 2960 3500 7581 7838 5660 3775 1703 4224 3350 lactic acid 363989 373675 422955 582683 399223 496760 208060 449138 403762 537900 743028 525234 476013 436915 819295 599362 445919 488191 663505 289641 390468 292394 505164 354232 591158 495579 446936 477874 293418 479381 lactamide 2201 1774 3183 1224 1577 1702 2719 1805 884 1258 1280 1970 1128 909 2540 1459 1299 1176 1973 2260 1794 1880 1071 2982 1258 928 1479 1144 766 1265 ketohexose 139 206 166 221 292 104 127 81 183 235 133 195 193 155 126 210 183 342 148 185 94 151 183 130 233 182 259 319 139 137 isothreonic acid 12706 9391 16712 14906 12876 14491 13643 9132 15227 11855 11131 14772 14072 8950 16560 15828 10019 13910 15082 15268 16505 17752 12020 23832 13047 15175 11894 13617 13620 19604 isothreitol 216 243 430 226 195 277 229 203 256 260 228 130 242 172 288 157 238 260 362 1662 171 233 241 304 185 150 324 292 266 218 isoleucine 48144 44064 31846 52269 49952 42849 49975 57112 56373 44401 62391 45529 60364 46646 39244 43863 58973 57696 47965 35550 45290 37508 69850 42258 49048 46879 50767 56413 49178 44070 isohexonic acid 564 291 641 324 423 477 340 362 552 213 23 574 420 415 245 389 307 561 551 350 557 962 412 1125 486 778 486 563 523 831 isocitric acid 808 1310 1557 1153 1366 1500 1038 1139 767 790 1126 906 763 1665 1203 971 1032 877 878 1014 1251 1434 630 1705 1153 2324 1055 994 711 1569 inosine 79 977 55 2232 3893 571 2038 6670 859 570 1943 3253 1109 269 2579 1253 4643 2532 166 1331 2564 729 56 409 1466 301 2134 1147 1630 385 indoxyl sulfate 435 475 1200 602 776 864 435 612 479 711 285 459 518 775 414 327 304 813 320 229 282 316 589 361 526 341 742 766 1136 372 indole-3-lactate 3226 1323 2547 830 1703 1333 1398 1670 1461 1636 1493 1646 2124 2053 1076 883 1866 1942 1272 2486 1469 2406 1480 2242 1579 3660 2960 2185 1590 2488 indole-3-acetate 2781 1471 2825 1070 2622 1584 1630 1449 1541 1681 1375 1516 1702 1199 1649 1216 1738 1490 1378 2043 1314 1857 1313 1568 1365 1943 2249 2071 1924 1516 hypoxanthine 101 148 209 822 379 153 573 854 155 166 626 438 351 93 458 279 816 601 103 1299 821 194 176 904 453 141 694 191 205 123 hydroxylamine 4679 4578 5173 10725 9310 6515 7235 9538 9214 9708 1201 6166 4504 4864 5273 8199 7721 9412 7507 3946 4550 10945 9644 8428 7541 8013 9662 9826 15879 9497 hydrocinnamic acid 1808 2707 2022 1682 2964 8045 2216 236 1790 2046 1968 1378 2522 2013 1846 1252 1882 1153 1354 392 278 278 1693 312 2960 349 1848 1903 1698 208 histidine 8800 8390 19903 6722 6104 11954 6563 5203 7267 8873 16370 7286 14352 8143 7794 5736 10847 7041 11680 5347 8667 16569 4609 882 3884 14741 4919 4697 4385 4932 hexuronic acid 8158 6980 8765 9679 14475 7881 7212 5269 16198 8382 7415 7429 13567 7115 9047 11150 7245 8557 11420 12782 12872 17910 7450 12287 8197 21711 10797 14582 14726 17573 hexose 17283 13345 341 17674 17816 12230 15343 10215 17105 15951 13263 20215 11799 16743 11734 327 7377 14177 21166 24396 20123 20655 15734 19822 16456 26410 12082 14068 23012 22772 hexitol 940 1229 1860 1314 1048 436 1047 762 1369 96 915 1122 1226 358 995 886 1657 1237 1293 907 1118 141 420 557 624 309 1233 984 1494 311 hexadecane 912 963 806 1108 1341 742 887 718 1087 810 519 1016 916 950 1004 1215 776 1338 1043 983 843 1149 975 875 891 1177 801 983 1475 805 heptadecanoic acid 2361 1901 1864 2058 1562 1610 1903 2048 1827 2615 1109 2178 1461 1413 2239 1615 1029 1789 2207 2884 2320 2682 1965 1167 1730 745 2151 2227 3061 2631 glycolic acid 1434 2579 2818 2221 3028 1464 2581 2868 4003 2502 2183 3046 3784 2524 2693 3590 2354 3146 3628 2775 3241 3037 3395 3527 3332 2610 3790 4078 6070 3760 glycine 56033 69424 52927 44698 51756 56193 59390 41891 72512 59394 68420 37562 40336 72503 50946 67539 57198 35515 71712 85903 73188 61817 45757 42629 38785 58489 36435 41406 36628 44988 glycerol-alpha-phosphate 1570 156 575 1614 2063 1321 584 1267 1184 1058 1495 2032 1405 1747 1554 2001 2029 2186 1209 2216 1471 2311 1252 2970 1859 1984 1632 1497 2347 3010 glycerol-3-galactoside 626 660 1375 364 593 941 364 498 812 609 383 735 497 478 445 694 985 891 542 425 422 697 628 1021 534 633 679 807 497 965 glycerol 37814 54193 95652 89984 83485 71644 102772 93887 70432 81334 102485 86392 85951 69013 95010 82445 51708 82938 128728 117259 95743 82974 96116 130631 104046 95582 111550 108177 69825 132137 glyceric acid 1071 5303 2081 1591 1255 5661 995 1027 1646 1213 776 1417 1669 7294 1726 1676 3032 1392 1378 1610 1262 1203 1509 2015 1910 1393 330 1359 1813 1639 glutaric acid 128 207 384 232 191 292 71 158 220 190 224 96 148 64 468 192 152 77 246 205 379 439 180 340 208 271 277 239 148 412 glutamine 12004 13784 36414 30311 14995 17770 19927 23418 17782 24257 18887 19387 22224 10481 19142 25256 14232 18231 29780 24947 23262 16452 16996 19806 8956 16997 9582 13880 17768 14347 glutamic acid 5935 4823 2834 7440 5284 5289 5313 3799 4330 3472 4890 6563 5377 3827 5181 6078 7814 5224 4067 6700 4826 2898 6391 4261 8085 9199 6822 5673 9186 6644 glucose 515416 489243 557960 614327 675226 496596 554541 389124 831197 759689 588567 742994 518199 608126 565671 793945 509206 798314 793267 572604 568984 424402 655436 716184 635652 845944 632189 710309 908841 637390 gluconic acid lactone 325 400 274 536 519 293 412 243 609 346 566 449 386 398 309 485 220 452 680 312 475 484 401 359 413 496 393 426 460 558 gluconic acid 571 971 359 1396 958 533 604 439 1795 1143 3157 991 952 765 891 1106 530 1253 1908 776 248 1153 1125 707 1269 1432 1049 933 1471 1235 glucoheptulose 671 574 1855 945 1034 2574 918 452 1117 1269 94 831 779 619 1669 1130 1242 1361 1167 1528 1074 748 773 2772 631 555 270 1146 1072 965 galactonic acid 746 1122 447 947 1060 526 976 407 1430 1056 3082 1381 873 387 643 1086 457 1313 1424 599 395 815 1104 569 1260 1258 1058 1242 1641 1484 fumaric acid 578 2126 4424 2296 4412 3470 3712 1347 816 1806 3745 1039 2026 1005 4012 1307 1235 1371 2066 2322 5748 5433 1862 6142 1800 3654 1735 1881 807 5197 fucose 5658 9264 7163 11664 10453 11633 11146 6154 13889 9642 7420 13863 7425 12292 10571 13434 5480 13885 14916 9271 12392 8130 14634 13614 8293 13080 15478 10259 14731 16981 fructose 3150 60625 6130 5650 7965 47096 6824 5751 14944 6283 4583 10829 11071 77528 10178 6892 7776 7505 8551 5039 5642 5852 8277 6560 33372 8226 7903 7598 13789 7306 ethanolamine 5197 4326 4618 10827 7902 6716 6174 7610 6649 6206 2794 7718 6775 4752 5182 7332 5155 9612 4818 11990 6110 6437 10270 10131 11876 14320 9878 9363 10966 10295 erythritol 1796 1874 2036 1016 1294 2132 1102 766 1440 1254 1092 1051 1431 1615 862 990 887 1302 1282 1213 1161 1391 1058 1305 1141 1338 1291 1088 1087 1494 dodecanol 1108 1059 923 1563 1226 962 1017 574 595 1014 144 1145 976 835 1037 1303 833 1215 510 1084 927 1134 1406 1011 652 1325 1025 1194 1440 1168 dihydrocholesterol 549 409 331 740 678 250 569 297 515 687 537 782 275 516 364 603 172 825 740 507 411 354 630 463 137 462 497 789 550 554 diglycerol 2560 2786 2898 3842 3474 774 3828 2215 2285 2110 2600 3830 2649 2877 3602 3681 3121 3699 2645 3543 3134 2436 2803 4703 3051 3478 1315 3131 4527 1549 dehydroabietic acid 631 697 510 1034 921 426 692 679 664 631 673 801 614 488 725 739 433 735 858 654 568 512 777 675 546 657 711 609 1029 594 cystine 475 986 1042 1109 1350 908 1351 712 1202 2119 2116 1501 1668 1514 1151 1579 674 978 1330 1474 1120 1124 1628 1078 503 850 1519 703 1172 618 creatinine 7030 32722 8090 13873 10541 20554 10689 8968 7538 9578 15575 15024 10727 94889 12322 11667 15431 8425 9122 10046 10425 7675 15714 20939 34658 15322 7535 12044 7558 14123 conduritol-beta-epoxide 1972 1460 3482 1225 1501 2178 1085 1023 1649 1582 751 747 2257 1557 1534 1157 1366 1937 1388 1193 1075 1463 1273 2290 1163 1566 1347 1763 1323 1623 citrulline 1120 608 792 913 558 743 408 806 592 663 453 472 652 671 624 685 699 646 654 639 634 778 578 639 769 495 732 740 723 520 citric acid 57208 121744 113078 82788 92468 152565 107632 82430 55266 61156 91863 63206 52088 119035 99159 64735 73827 58477 66461 101727 105298 100410 42647 121269 85083 155540 75518 66679 46999 121898 cholic acid 1439 173 788 226 189 298 171 288 143 100 226 198 289 107 154 198 96 170 214 3966 102 129 119 157 79 3685 124 85 124 186 cholesterol 234740 148810 147215 212785 210926 149610 210615 171332 207395 239768 197009 211577 190864 201003 185062 203369 158649 201013 232295 208417 144462 144325 210409 194443 209459 211983 182826 219806 245000 207245 capric acid 841 641 474 532 887 541 866 551 795 515 448 362 718 493 567 703 605 448 481 477 565 545 696 657 732 618 583 515 737 366 biuret 718 498 1145 658 611 1129 608 1399 463 556 443 646 523 499 1212 194 535 596 554 1031 1062 906 357 1451 454 777 154 436 518 757 beta-sitosterol 770 1070 661 1955 695 552 1241 729 1376 994 932 1934 2068 1500 1502 1108 718 2049 1918 1206 1162 969 1890 1225 1469 1310 2362 2304 1928 1280 benzoic acid 3901 3397 2747 3541 4637 2944 3702 3227 3909 3701 3037 3607 3227 2803 3332 3447 3494 3853 3875 2798 2479 2669 3921 2850 3719 2580 4041 3489 2606 3275 behenic acid 1016 1176 862 1310 1057 833 969 918 952 1053 968 1236 823 540 1352 1102 746 945 1128 1105 882 989 1058 1114 886 1085 1341 874 1142 961 aspartic acid 2005 1908 563 3505 2305 1087 2569 1961 685 734 4529 1821 844 963 2283 1953 1677 1470 978 1610 1031 799 1072 1286 2193 1319 3213 1193 4220 1622 asparagine 3538 2463 3313 4435 2131 3529 3254 2236 4191 3830 3621 3337 4513 1858 3167 3601 3523 4290 4015 19569 2997 3153 4267 4031 18119 5358 3296 4043 24708 3197 arachidonic acid 2333 2241 570 3834 3644 1557 3539 4292 1763 2185 3175 3238 1803 1401 3465 2420 3023 3185 654 2623 1480 1010 2523 998 2419 2664 3117 1744 4356 1986 arachidic acid 1784 2378 1733 1974 909 1573 2313 3034 1786 2083 2283 3206 1880 1178 3092 1920 1266 1721 1994 2127 2101 1110 1732 2201 1886 1749 1544 2542 2347 2317 arabitol 1584 1539 4311 2783 388 2623 496 1790 2988 1724 1414 543 1118 1501 1547 1890 1874 1555 845 1660 1641 2484 1363 3175 1364 1742 1657 1753 1660 2664 arabinose 2045 604 1718 1314 939 2342 540 3669 1911 672 649 1249 2381 687 194 1009 4215 1631 1953 1623 2475 2292 1209 1538 525 5093 1151 2593 7805 5366 aminomalonate 814 1648 1312 2357 2566 3013 2011 2419 3105 2947 281 1096 1208 1166 1770 2939 2189 1981 1844 1477 1864 3012 2483 2169 2202 3011 2101 2652 1611 2474 alpha-aminoadipic acid 342 399 559 251 628 575 435 240 436 382 666 282 349 385 512 339 282 319 352 366 796 751 297 570 305 428 233 431 231 595 allantoic acid 4561 2021 5646 1180 2304 1999 2436 1526 2498 1329 3115 2280 2287 3620 542 1944 1432 2392 699 3583 5226 4910 1824 4677 703 5018 400 1192 1782 2551 alanine 431837 413223 428774 365542 404554 447799 360438 293979 383020 452024 384886 326633 449842 384241 321170 469205 479418 471437 430907 370532 440129 395130 431899 316782 402212 311177 330020 375752 279829 331621 adipic acid 259 349 327 395 356 315 387 887 395 285 486 379 350 215 352 701 282 389 427 1099 441 479 443 537 606 397 300 447 411 619 adenosine-5-monophosphate 105 2639 69 2813 2838 316 6978 888 367 2199 7546 2010 149 408 4724 3599 56 237 84 389 191 4632 80 76 3237 286 2105 401 521 130 adenosine 118 958 58 594 1987 101 1286 2944 420 524 1410 1354 218 386 572 407 210 1228 151 288 512 585 66 111 415 223 815 604 1284 276 aconitic acid 239 1041 274 264 383 1133 313 298 268 232 315 272 248 590 326 231 526 266 318 414 310 261 203 320 345 386 300 255 227 445 5-methoxytryptamine 3146 14317 839 9442 27802 12108 34655 11177 11889 32763 6932 29308 11712 13832 29726 29887 26317 19270 2210 12961 10611 24422 348 4444 29360 17253 25893 17189 8713 11191 4-hydroxyphenylacetic acid 763 277 827 317 636 269 373 319 590 527 460 356 642 495 831 413 654 521 443 567 560 459 471 884 454 525 482 756 337 669 4-hydroxyhippuric acid NIST 59 124 71 137 114 116 117 94 143 113 123 174 196 62 140 194 158 109 287 133 85 238 154 637 274 169 199 221 124 404 4-hydroxybenzoate 270 485 653 365 213 442 569 483 397 641 475 529 443 323 170 452 351 451 372 764 495 388 351 998 494 1435 400 610 379 702 3-ureidopropionate 351 1603 412 124 468 320 834 178 241 221 1633 197 297 3544 624 144 458 294 631 155 497 426 256 434 205 236 127 224 196 521 3-hydroxybutyric acid 12625 14642 23264 12821 18059 17256 17230 24928 20164 20200 15756 23906 18277 17178 24834 18010 20194 24579 21161 24071 23283 23114 24265 33574 18753 23992 21703 23624 26556 29243 3,6-anhydro-D-galactose 241 244 425 235 410 633 387 164 533 305 152 294 244 307 589 402 385 487 426 588 501 333 335 1041 255 280 384 359 366 494 3-(4-hydroxyphenyl)propionic acid 176 204 372 179 204 166 184 1093 206 241 104 81 177 113 124 127 222 153 134 1618 2282 1947 143 2058 158 1927 200 186 194 2019 2-monoolein 727 371 395 463 351 446 296 398 293 303 262 341 322 346 275 346 452 375 732 502 168 672 1014 1360 305 716 355 310 957 859 2-hydroxyglutaric acid 207 345 570 502 126 284 388 304 238 242 204 286 441 253 478 39 383 369 360 272 733 623 385 685 556 440 492 412 285 572 2-hydroxybutanoic acid 9200 8704 15420 6460 14016 15618 9469 12779 11841 8483 1274 6999 14924 8608 12466 2209 8525 9249 5690 13771 18113 13949 11133 15958 8324 18331 11910 10366 7793 18153 2-deoxytetronic acid 1617 345 670 525 473 120 386 472 414 383 387 423 464 304 193 365 399 512 447 497 355 477 450 385 483 493 343 425 489 364 2,3-dihydroxybutanoic acid NIST 149 190 225 227 265 145 159 53 235 195 158 277 65 159 178 163 202 265 364 210 190 206 226 195 134 251 197 240 217 188 1-monostearin 334 122 287 156 118 217 136 106 130 105 165 231 145 118 165 154 203 140 161 145 451 360 180 404 119 390 112 223 354 384 1-monopalmitin 487 379 247 321 244 355 217 561 200 166 279 451 347 405 431 233 334 368 517 448 443 433 422 400 282 489 297 232 526 399 1-monoolein 6286 965 1854 2323 1396 2704 1064 6807 961 1396 1042 2150 1295 1163 1001 2309 2869 1412 2353 3363 3804 6131 11152 6478 2129 4709 2057 1781 10023 6983 1,5-anhydroglucitol 24222 21472 19673 31403 24829 22233 24864 23516 34268 27751 21795 38089 34820 31839 28298 29573 23923 32694 35842 15997 17816 23568 32700 23461 30101 11681 31993 35583 44426 27476 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quant mz KEGG PubChem xylose 543267 103 C00181 135191 xylitol 567437 217 C00379 6912 xanthine 701688 353 C00385 1188 valine 313502 144 C00183 6287 uridine 861508 217 C00299 6029 uric acid 731038 441 C00366 1175 urea 329351 189 uracil 385735 241 C00106 1174 UDP GlcNAc 627437 226 C00043 445675 tyrosine 671252 218 C00082 6057 tryptophan 780482 202 C00078 6305 trehalose 948197 191 trans-4-hydroxyproline 484934 140 C01157 5810 alpha-tocopherol 1067809 237 C00376 638015 thymine 420133 255 C00178 1135 thymidine 349402 170 C00214 5789 threonine 409568 218 C00188 6288 threonic acid 497572 292 C01620 5460407 taurine 556690 326 C00245 1123 sulfuric acid 282411 227 C00059 1118 sucrose 912704 271 C00089 5988 succinic acid 370608 247 C00042 1110 stearic acid 787622 117 C01530 5281 sorbitol 667922 217 C00794 5780 serine 395020 218 C00065 5951 saccharic acid 699211 333 C00818 33037 ribose 553135 217 C00121 5779 ribonic acid 599680 292 C01685 5460677 raffinose 1120886 361 C00492 439242 pyrophosphate 547021 451 C00013 1023 p-tolyl glucuronide 847531 180 154035 pseudo uridine 813899 217 C02067 15047 proline 364716 142 C00148 145742 pinitol 624716 260 phosphoethanolamine 603912 299 C00346 1015 phosphate 345365 314 C00009 1004 phenylethylamine 510327 174 C05332 1001 phenylalanine 537804 218 C00079 6140 pelargonic acid 399229 117 C01601 8158 parabanic acid NIST 464991 100 C00802 67126 pantothenic acid 690887 291 C12276 6613 palmitoleic acid 704511 311 C08362 445638 palmitic acid 713809 313 C00249 985 oxoproline 485935 156 C01879 7405 oxalic acid 260513 190 C00209 971 ornithine 527113 142 C00077 6262 oleic acid 779120 339 C00712 445639 oleamide NIST 849710 144 C19670 5283387 octadecylglycerol 928878 205 octadecanol 755409 327 8221 N-methylalanine 285825 130 C02721 nicotinamide 469827 179 C00153 936 N-acetylornithine 682693 174 C00437 439232 N-acetylmannosamine 735323 319 C00645 439281 n-acetylglutamate 477776 158 C00624 70914 N-acetyl-D-tryptophan 859454 202 C03137 439917 n-acetyl-d-hexosamine 746341 319 C03878 24139 N-acetyl-D-galactosamine 723255 202 myristic acid 634414 285 C06424 11005 myo-inositol 730022 305 C00137 892 methionine sulfoxide 637588 128 C02989 158980 methanolphosphate 289520 241 13130 mannose 645856 205 C00159 18950 malic acid 463180 233 C00711 525 maleimide 245118 154 C07272 10935 lyxose 541086 217 C00476 439240 lysine 663483 156 C00047 5962 linoleic acid 777414 150 C01595 5280450 leucine 346101 158 C00123 6106 lauric acid 547906 117 C02679 3893 lactic acid 215238 191 C01432 612 lactamide 265698 232 94220 ketohexose 627414 307 C00795 439312 isothreonic acid 489385 292 C00639 151152 isothreitol 464779 217 C16884 169019 isoleucine 359251 158 C00407 6306 isohexonic acid 698302 333 604 isocitric acid 617338 245 C00451 5318532 inosine 897184 230 C00294 6021 indoxyl sulfate 577333 277 10258 indole-3-lactate 764586 202 C02043 92904 indole-3-acetate 684929 202 C00954 802 hypoxanthine 619128 265 C00262 790 hydroxylamine 255241 146 C00192 787 hydrocinnamic acid 434422 104 histidine 663790 154 C00135 6274 hexuronic acid 667373 160 152867 hexose 642640 319 C00738 206 hexitol 704741 217 C00392 453 hexadecane 525964 85 heptadecanoic acid 751309 117 10465 glycolic acid 227636 177 C00160 757 glycine 368707 248 C00037 750 glycerol-alpha-phosphate 590747 357 C03189 754 glycerol-3-galactoside 805227 204 C05401 16048618 glycerol 344428 205 glyceric acid 377495 189 C00258 439194 glutaric acid 421596 261 C00489 743 glutamine 600315 156 C00064 5961 glutamic acid 527086 246 C00025 33032 glucose 659798 319 C00221 64689 gluconic acid lactone 645815 220 C00198 7027 gluconic acid 693148 333 C00800 6857417 glucoheptulose 828606 217 C02076 5459879 galactonic acid 690882 292 C00880 128869 fumaric acid 390775 245 C00122 444972 fucose 578299 160 C02095 439650 fructose 641863 307 C02336 439709 ethanolamine 343800 174 C00189 700 erythritol 471922 217 C00503 222285 dodecanol 507619 243 C02277 8193 dihydrocholesterol 1082070 215 C12978 66066 diglycerol 591074 103 42953 dehydroabietic acid 850374 239 C12078 94391 cystine 804619 218 C01420 595 creatinine 502599 115 C00791 588 conduritol-beta-epoxide 675635 318 9989541 citrulline 621404 157 C00327 9750 citric acid 617342 273 C00158 311 cholic acid 1109517 253 C05463 221493 cholesterol 1078536 129 C00187 5997 capric acid 451790 229 C01571 2969 biuret 571466 171 C03283 134490 beta-sitosterol 1128225 129 C01753 222284 benzoic acid 339214 179 C00180 243 behenic acid 920648 117 C08281 8215 aspartic acid 480387 232 C00049 5960 asparagine 553078 188 C00152 6267 arachidonic acid 834339 91 C00219 444899 arachidic acid 856421 117 C06425 10467 arabitol 570685 217 C01904 94154 arabinose 550621 217 C00216 6902 aminomalonate 455754 218 C00872 100714 alpha-aminoadipic acid 573295 260 allantoic acid 726050 259 alanine 243971 116 C00041 5950 adipic acid 474435 111 C06104 196 adenosine-5-monophosphate 1038688 169 C00020 6083 adenosine 918039 236 C00212 60961 aconitic acid 586815 229 C00417 643757 5-methoxytryptamine 864466 174 C05659 1833 4-hydroxyphenylacetic acid 542795 179 C00642 127 4-hydroxyhippuric acid NIST 784581 294 151012 4-hydroxybenzoate 537925 223 C00156 135 3-ureidopropionate 554966 161 3-hydroxybutyric acid 278829 191 C01089 92135 3,6-anhydro-D-galactose 588886 231 C06474 16069996 3-(4-hydroxyphenyl)propionic acid 598147 179 2-monoolein 941794 129 5319879 2-hydroxyglutaric acid 506306 247 C02630 43 2-hydroxybutanoic acid 258161 131 C05984 440864 2-deoxytetronic acid 433456 189 150929 2,3-dihydroxybutanoic acid NIST 384796 292 250402 1-monostearin 959214 203 D01947 24699 1-monopalmitin 901749 129 C01885 14900 1-monoolein 952623 129 5283468 1,5-anhydroglucitol 633969 217 C07326 64960 METABOLITES_END #END