#METABOLOMICS WORKBENCH kpaglia_20210211_141700_mwtab DATATRACK_ID:2476 STUDY_ID:ST001699 ANALYSIS_ID:AN002770 PROJECT_ID:PR001089 VERSION 1 CREATED_ON February 17, 2021, 10:57 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 (Muscle) part-I 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 - 10_GAS-R_010 Age:mid age RAW_FILE_NAME=160407cOEsa01_1.cdf SUBJECT_SAMPLE_FACTORS - 12_GAS-R_012 Age:mid age RAW_FILE_NAME=160407cOEsa02_1.cdf SUBJECT_SAMPLE_FACTORS - 14_GAS-R_014 Age:mid age RAW_FILE_NAME=160407cOEsa03_1.cdf SUBJECT_SAMPLE_FACTORS - 19_GAS-R_019 Age:mid age RAW_FILE_NAME=160407cOEsa04_1.cdf SUBJECT_SAMPLE_FACTORS - 30_GAS-R_030 Age:mid age RAW_FILE_NAME=160407cOEsa05_1.cdf SUBJECT_SAMPLE_FACTORS - 4_GAS-R_004 Age:mid age RAW_FILE_NAME=160407cOEsa06_1.cdf SUBJECT_SAMPLE_FACTORS - 5_GAS-R_005 Age:mid age RAW_FILE_NAME=160407cOEsa07_1.cdf SUBJECT_SAMPLE_FACTORS - 11_GAS-R_011 Age:old RAW_FILE_NAME=160407cOEsa08_1.cdf SUBJECT_SAMPLE_FACTORS - 15_GAS-R_015 Age:old RAW_FILE_NAME=160407cOEsa09_1.cdf SUBJECT_SAMPLE_FACTORS - 2_GAS-R_002 Age:old RAW_FILE_NAME=160407cOEsa10_2.cdf SUBJECT_SAMPLE_FACTORS - 20_GAS-R_020 Age:old RAW_FILE_NAME=160407cOEsa11_1.cdf SUBJECT_SAMPLE_FACTORS - 27_GAS-R_027 Age:old RAW_FILE_NAME=160407cOEsa12_1.cdf SUBJECT_SAMPLE_FACTORS - 28_GAS-R_028 Age:old RAW_FILE_NAME=160407cOEsa13_1.cdf SUBJECT_SAMPLE_FACTORS - 29_GAS-R_029 Age:old RAW_FILE_NAME=160407cOEsa14_1.cdf SUBJECT_SAMPLE_FACTORS - 3_GAS-R_003 Age:old RAW_FILE_NAME=160407cOEsa15_1.cdf SUBJECT_SAMPLE_FACTORS - 6_GAS-R_006 Age:old RAW_FILE_NAME=160407cOEsa16_1.cdf SUBJECT_SAMPLE_FACTORS - 8_GAS-R_008 Age:old RAW_FILE_NAME=160407cOEsa17_1.cdf SUBJECT_SAMPLE_FACTORS - 9_GAS-R_009 Age:old RAW_FILE_NAME=160407cOEsa18_1.cdf SUBJECT_SAMPLE_FACTORS - 1_GAS-R_001 Age:young RAW_FILE_NAME=160407cOEsa19_1.cdf SUBJECT_SAMPLE_FACTORS - 13_GAS-R_013 Age:young RAW_FILE_NAME=160407cOEsa20_1.cdf SUBJECT_SAMPLE_FACTORS - 16_GAS-R_016 Age:young RAW_FILE_NAME=160407cOEsa21_1.cdf SUBJECT_SAMPLE_FACTORS - 17_GAS-R_017 Age:young RAW_FILE_NAME=160407cOEsa22_1.cdf SUBJECT_SAMPLE_FACTORS - 18_GAS-R_018 Age:young RAW_FILE_NAME=160407cOEsa23_1.cdf SUBJECT_SAMPLE_FACTORS - 21_GAS-R_021 Age:young RAW_FILE_NAME=160407cOEsa24_1.cdf SUBJECT_SAMPLE_FACTORS - 22_GAS-R_022 Age:young RAW_FILE_NAME=160407cOEsa25_1.cdf SUBJECT_SAMPLE_FACTORS - 23_GAS-R_023 Age:young RAW_FILE_NAME=160407cOEsa26_1.cdf SUBJECT_SAMPLE_FACTORS - 24_GAS-R_024 Age:young RAW_FILE_NAME=160407cOEsa27_1.cdf SUBJECT_SAMPLE_FACTORS - 25_GAS-R_025 Age:young RAW_FILE_NAME=160407cOEsa28_1.cdf SUBJECT_SAMPLE_FACTORS - 26_GAS-R_026 Age:young RAW_FILE_NAME=160407cOEsa29_1.cdf SUBJECT_SAMPLE_FACTORS - 7_GAS-R_007 Age:young RAW_FILE_NAME=160407cOEsa30_1.cdf #COLLECTION CO:COLLECTION_SUMMARY Tissues were collected from perfused mouse and flash frozen in liquid nitrogen. CO:COLLECTION_SUMMARY Samples stored at -80 degrees. CO:SAMPLE_TYPE Muscle #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 Extraction of Mammalian Tissue Samples: Lungs/Muscle/Heart 1. References: Fiehn SP:SAMPLEPREP_SUMMARY O, Kind T (2006) Metabolite profiling in blood plasma. In: Metabolomics: Methods SP:SAMPLEPREP_SUMMARY and Protocols. Weckwerth W (ed.), Humana Press, Totowa NJ (in press) 2.Starting SP:SAMPLEPREP_SUMMARY material: Mammalian tissue: Lung/Muscle/Heart: Whole tissue sample is prepared SP:SAMPLEPREP_SUMMARY OR stein mill whole tissue sample and weigh 50mL aliquot. 3. Equipment: SP:SAMPLEPREP_SUMMARY Centrifuge (Eppendorf 5415 D) Calibrated pipettes 1-200?l and 100-1000?l SP:SAMPLEPREP_SUMMARY Eppendorf tubes 2ml, uncoloured (Cat. No. 022363204) Centrifuge tubes, various SP:SAMPLEPREP_SUMMARY sizes, polypropylene Eppendorff Tabletop Centrifuge (Proteomics core Lab.) SP:SAMPLEPREP_SUMMARY ThermoElectron Neslab RTE 740 cooling bath at –20°C MiniVortexer (VWR) SP:SAMPLEPREP_SUMMARY Orbital Mixing Chilling/Heating Plate (Torrey Pines Scientific Instruments) SP:SAMPLEPREP_SUMMARY Speed vacuum concentration system (Labconco Centrivap cold trap) Turex mini SP:SAMPLEPREP_SUMMARY homogenizer 4. Chemicals Acetonitrile, LCMS grade (JT Baker; Cat. No.9829-02) SP:SAMPLEPREP_SUMMARY Isopropanol, HPLC grade (JT Baker; Cat. No. 9095-02) Crushed ice pH paper 5-10 SP:SAMPLEPREP_SUMMARY (EMD Chem. Inc.) Nitrogen line with pipette tip 18 M? pure water (Millipore) 5. SP:SAMPLEPREP_SUMMARY Procedure Preparation of extraction mix and material before experiment: Switch SP:SAMPLEPREP_SUMMARY on bath to pre-cool at –20°C (±2°C validity temperature range) Check pH of SP:SAMPLEPREP_SUMMARY acetonitrile and isopropanol (pH7) using wetted pH paper Make the extraction SP:SAMPLEPREP_SUMMARY solution by missing acetonitrile, isopropanol and water in proportions 3 : 3 : 2 SP:SAMPLEPREP_SUMMARY Rinse the extraction solution for 5 min with nitrogen. Make sure that the SP:SAMPLEPREP_SUMMARY nitrogen line was flushed out of air before using it for degassing the SP:SAMPLEPREP_SUMMARY extraction solvent solution Sample Preparation Weigh 50 mg tissue sample in to a SP:SAMPLEPREP_SUMMARY 25 ml conical polypropylene centrifuge tube. Add 2.5mL extraction solvent to the SP:SAMPLEPREP_SUMMARY tissue sample and homogenize for 45 seconds ensuring that sample resembles a SP:SAMPLEPREP_SUMMARY powder. In between samples, clean the homogenizer in solutions of methanol, SP:SAMPLEPREP_SUMMARY acetone, water, and the extraction solvent. Centrifuge the samples at 2500 rpm. SP:SAMPLEPREP_SUMMARY for 5 minutes. Aliquot 2 X 500µl supernatant, one for analysis and one for a SP:SAMPLEPREP_SUMMARY backup sample. Store backup aliquot in the -20°C freezer. Evaporate one 500µl SP:SAMPLEPREP_SUMMARY aliquot of the sample in the Labconco Centrivap cold trap concentrator to SP:SAMPLEPREP_SUMMARY complete dryness The dried aliquot is then re-suspended with 500?l 50% SP:SAMPLEPREP_SUMMARY acetonitrile (degassed as given) Centrifuge for 2 min at 14000 rcf using the SP:SAMPLEPREP_SUMMARY centrifuge Eppendorf 5415. Remove supernatant to a new Eppendorff tube. SP:SAMPLEPREP_SUMMARY Evaporate the supernatant to dryness in the the Labconco Centrivap cold trap SP:SAMPLEPREP_SUMMARY concentrator. Submit to derivatization. #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 10_GAS-R_010 12_GAS-R_012 14_GAS-R_014 19_GAS-R_019 30_GAS-R_030 4_GAS-R_004 5_GAS-R_005 11_GAS-R_011 15_GAS-R_015 2_GAS-R_002 20_GAS-R_020 27_GAS-R_027 28_GAS-R_028 29_GAS-R_029 3_GAS-R_003 6_GAS-R_006 8_GAS-R_008 9_GAS-R_009 1_GAS-R_001 13_GAS-R_013 16_GAS-R_016 17_GAS-R_017 18_GAS-R_018 21_GAS-R_021 22_GAS-R_022 23_GAS-R_023 24_GAS-R_024 25_GAS-R_025 26_GAS-R_026 7_GAS-R_007 Factors Age:mid age Age:mid age Age:mid age Age:mid age Age:mid age Age:mid age Age:mid age Age:old Age:old Age:old Age:old Age:old Age:old Age:old Age:old Age:old Age:old Age:old Age:young Age:young Age:young Age:young Age:young Age:young Age:young Age:young Age:young Age:young Age:young Age:young xylulose NIST 220 303 368 391 399 214 377 142 322 187 302 332 256 325 287 179 211 209 321 239 266 747 462 234 399 313 332 355 342 267 xylonolactone NIST 311 395 556 334 679 406 389 482 425 458 502 321 464 320 331 366 236 320 650 214 517 635 468 435 299 505 439 429 404 455 xylitol 497 313 704 547 1146 544 852 3410 616 1916 1188 475 1769 913 514 731 297 462 356 342 1232 674 647 653 1658 661 789 714 196 514 xanthine 246 729 218 3929 343 372 513 7780 4529 4306 5197 7769 1055 3348 223 1073 533 1158 3926 461 5278 2487 4760 1538 3173 4668 2741 1902 1905 1685 valine 39773 22474 28837 117162 30051 19108 29752 62553 48975 50197 108354 136921 18405 62852 27793 47033 25807 24620 36956 22828 102978 29015 74190 62731 41812 86519 43893 38952 45805 42491 uridine 863 3112 2902 2075 4136 1880 2122 5219 2744 3642 2218 3448 1901 3883 1586 1937 910 1470 4389 797 2863 4554 3670 2204 3876 3543 4167 2524 2333 2856 uric acid 557 202 344 560 145 205 196 268 539 582 475 402 389 308 178 350 241 380 320 374 603 297 221 209 348 394 168 283 235 490 urea 186305 196942 268985 123731 146450 165875 190410 164330 146537 200581 233096 255976 351430 246970 206981 150065 316002 186506 123557 137077 156654 182047 157810 131268 139955 204696 194432 172198 155368 210827 uracil 322 251 640 696 362 270 428 341 689 421 458 2912 393 596 544 328 427 253 528 144 601 307 322 274 170 735 472 413 398 382 tyrosine 15954 10261 13635 77080 20084 6846 14535 55884 60846 20771 72934 111036 12010 73878 6569 20733 11132 20737 31785 11381 71279 35036 74461 44129 30606 51444 28830 39593 55114 17623 tryptophan 2759 1272 2541 13619 2499 1284 2020 8191 8125 3129 12317 20150 2105 9512 843 3097 1360 3074 4628 2107 14139 4023 9808 6512 4809 6623 4580 4895 6884 2983 trans-4-hydroxyproline 1616 4431 5218 832 4169 6516 5527 5352 3497 6102 2522 2966 6218 839 5970 6069 1254 1612 849 1111 2757 5938 519 10164 2588 3511 2170 8332 7678 1169 alpha-tocopherol 701 436 1153 974 674 411 433 524 1873 536 582 1126 637 674 641 575 770 386 475 658 491 606 497 412 363 525 518 484 339 819 threonine 15098 10275 12285 30159 13769 11981 15655 31399 33816 21013 30126 58460 13631 39093 9545 15658 10668 12153 21434 7858 25777 18667 35492 17642 17401 25334 19098 19875 27569 10052 threonic acid 8732 7160 9907 5861 7903 7375 7709 6809 6138 5986 8710 5394 5781 7991 7060 7696 8864 6452 7977 6298 6902 7231 7050 5366 5448 6409 7198 5104 5532 8779 taurine 178363 519932 275230 645765 578808 588721 619771 417243 539952 439062 377986 257476 635325 474351 764647 113239 619188 369467 406438 889263 122068 555538 543744 368371 493053 595387 431286 475364 356922 796446 tagatose 735 439 869 340 735 372 47 731 579 537 413 557 1405 1095 239 591 2112 521 257 298 891 3625 457 281 551 1532 991 632 546 1444 sulfuric acid 4134 3347 8232 2089 4632 5788 5612 3846 2132 3150 2714 8396 4412 2643 10440 3584 2079 2785 3502 2447 2729 180487 3336 2041 2735 3752 4249 1497 1205 3060 sucrose 167 211 288 235 149 298 315 338 384 479 108 3851 383 121 249 282 918 964 378 521 185 382 212 130 89 184 178 801 192 3005 succinic acid 486 820 745 279 26 565 333 289 341 343 282 341 726 352 622 558 449 203 368 480 273 366 972 1479 251 252 233 1282 1698 897 stearic acid 166512 206940 243105 136495 128188 204151 136689 174030 371834 230093 136645 192998 229382 111265 183501 133733 156092 130003 195381 144094 118411 190151 137461 97972 167773 114758 213810 105053 96915 224700 squalene 1225 4554 848 591 1028 1699 2184 684 722 1269 876 764 1213 2235 1114 2174 1061 1785 1031 1184 1304 1014 566 804 2290 627 2808 755 472 822 sorbitol 856 1397 1434 809 1404 1320 634 1094 627 785 606 959 1140 1171 509 1553 648 1416 1394 663 1154 629 528 468 1003 986 92 602 585 994 serine 15008 12868 17226 53913 25783 13732 21065 57062 77595 26483 50808 123504 16194 86827 8993 15699 11033 14891 33223 10858 44558 23743 74447 35560 36110 43796 24077 40048 52340 23198 ribose 525 196 621 565 679 108 305 555 157 500 241 372 270 661 389 428 455 335 515 368 561 10628 644 489 122 394 420 497 372 509 ribonic acid 415 173 654 320 342 314 322 186 229 47 366 296 314 445 371 339 370 338 360 341 353 217 321 270 293 430 244 359 248 619 ribitol 721 526 577 382 498 569 356 422 319 587 559 585 492 546 465 1550 514 556 516 603 475 483 417 477 503 418 422 465 410 522 raffinose 237 251 388 199 462 324 180 149 165 152 187 149 550 231 268 291 341 287 175 694 168 250 196 109 155 166 131 169 116 547 pyrophosphate 29575 20221 60670 6358 14987 26555 7649 9578 3744 4953 9564 5324 39937 11224 23134 17849 29761 18941 13450 25090 7114 9019 8531 11250 10199 7150 24839 6773 3735 21480 proline 2383 5560 1869 13083 4052 1765 6112 15722 13482 5237 12813 40920 6015 23552 1302 2984 9479 6110 13039 7983 12329 4098 22104 20302 20613 10870 9781 25603 27262 4457 pinitol 346 398 525 290 167 154 171 313 361 305 289 316 147 71 100 341 389 275 234 160 235 278 315 231 212 264 329 252 278 504 phosphoethanolamine 1530 486 1299 472 555 1220 385 982 577 1098 593 1299 1925 1344 366 578 696 958 351 665 708 1097 768 304 852 1416 395 554 353 1818 phosphoenolpyruvate 937 219 3384 268 245 199 208 258 279 565 911 362 706 244 308 342 355 343 252 366 628 4882 317 902 187 322 174 265 678 323 phosphate 15082 284360 276330 169141 274894 286902 301557 259271 192512 216103 14500 214299 219877 249972 20406 256033 294743 277999 282224 254931 227109 299441 253419 237467 264856 212368 286087 282250 262187 186674 phenylalanine 465 421 429 8647 848 374 631 1573 3324 1409 16442 9442 551 1956 318 4215 516 910 1011 393 17447 799 1456 6683 781 4681 739 1130 1760 1174 pentadecanoic acid 2598 9063 3083 2560 1709 1634 2005 2519 3500 2459 2438 2540 1979 1921 2353 2030 2253 2162 3192 2024 2502 3841 1759 1714 2242 2265 3044 943 1648 3588 pelargonic acid 13725 15686 26782 10970 13925 9311 12195 13783 13132 11498 12184 15691 9807 8443 19436 12395 12169 12473 13122 11227 12565 15449 8487 8075 9406 11255 13975 6075 9198 16314 parabanic acid NIST 1603 969 1469 2865 1006 1350 760 872 466 975 2641 1095 1172 1145 1128 1778 1036 1070 1293 1361 2855 1472 724 1044 757 1059 1342 999 738 1762 pantothenic acid 350 482 700 394 772 473 188 780 301 456 229 337 711 404 436 550 169 377 340 267 465 455 185 360 375 292 591 286 239 365 palmitoleic acid 1166 692 5975 354 210 546 202 665 531 908 345 396 159 121 950 480 719 680 3519 1318 1144 2425 82 329 291 727 695 268 359 3214 palmitic acid 35498 51600 77293 31854 28044 36651 28919 40822 52383 40684 29341 38826 44237 24086 36204 28344 28744 27692 50297 30255 28734 51658 26405 22542 37241 22967 49316 21912 22324 47074 oxoproline 252971 174408 219902 97225 172790 267087 228714 233183 156547 243657 144966 135968 257849 232735 246180 250184 150415 208312 200305 168619 122666 235769 168096 209799 258591 150281 233624 188679 197732 176281 oxalic acid 802 465 743 483 155 124 459 366 434 591 515 266 457 502 431 426 932 290 417 469 464 360 328 394 216 288 380 668 268 1497 ornithine 3915 788 898 4010 900 684 788 1103 1306 2284 4785 1675 873 1908 671 2350 984 1670 758 827 5666 1855 1836 3983 818 3587 580 2207 4248 1325 oleic acid 4016 7466 19000 3319 2342 5946 2432 7402 8080 4659 1690 5124 6149 1119 2684 2935 3482 4920 8767 5109 3665 6945 1599 1285 7009 1565 10286 1560 1085 8227 octadecanol 410 142 612 302 342 231 241 255 541 248 232 213 215 126 309 223 278 226 269 206 221 265 225 94 236 399 269 225 193 426 nonadecanoic acid 1423 1175 1168 1094 456 627 595 828 723 995 824 850 1059 775 649 855 694 751 997 697 860 1087 735 640 934 789 984 753 554 1050 nicotinamide 23030 16497 7632 7900 13535 17719 15056 21131 8792 17603 15631 4899 14893 14732 12750 22705 13582 23946 18040 14450 18136 26171 12894 18985 18058 12247 23526 18100 17533 7269 N-acetylaspartic acid 3710 770 1096 300 1032 799 900 403 487 2257 249 566 1393 616 949 880 678 2549 961 603 500 4828 321 344 1000 525 646 382 225 1777 myristic acid 1057 2097 2360 724 733 1002 1018 1172 1606 1191 854 2838 370 719 1232 1095 772 826 1727 1074 925 1583 893 733 1361 763 1743 611 656 1531 myo-inositol 29534 15160 88024 25278 30693 12484 14945 12731 27305 26509 16045 36869 29288 17485 20265 21335 15179 22036 22833 8384 25956 38020 16140 13106 25722 29263 24863 15142 13563 65319 methionine sulfoxide 7673 982 2536 35264 1839 1561 1125 11317 10123 11801 36364 19764 3713 25937 1176 5842 2747 7456 4382 4270 35238 3643 22119 17702 2013 16871 3364 12801 25859 4644 methionine 371 565 318 409 215 260 394 413 576 251 759 413 280 515 217 3041 379 339 775 369 1311 228 394 412 1136 706 517 1041 384 262 methanolphosphate 2488 2965 2044 1363 4603 1457 2708 1472 2199 2784 3258 1331 1896 3145 3627 2010 2445 2335 2566 1135 2401 3355 1824 896 3146 1304 3970 1648 1306 1983 mannose 806 1015 3061 935 852 841 1799 1265 911 642 1265 1787 2367 824 945 1101 1188 836 1108 1223 1739 11302 1091 750 1351 3763 1380 1248 1116 1695 mannitol 938 837 946 540 453 834 308 716 438 507 1073 421 671 759 926 739 1167 304 45287 605 529 127 509 294 597 1126 497 956 436 681 maltotriose 3953 734 3083 219 816 1771 138 230 213 419 326 172 3516 298 2951 5300 3490 3194 656 4572 253 733 145 147 167 184 261 312 153 1503 maltose 67414 100002 64651 28350 128919 95586 9937 73498 27104 35987 36574 13838 98793 83577 125823 131083 55442 102750 84572 92202 33949 124529 19027 6887 4109 3183 33893 36786 7946 39277 malic acid 10993 3479 7881 3061 7802 9985 13214 10574 3246 8918 4517 3731 14424 5120 10084 12666 3744 10970 5563 4421 6031 13678 4152 4259 18984 4491 18895 7486 2445 6165 maleimide 390 361 536 939 430 199 377 457 2917 387 860 828 447 1577 403 580 391 447 363 326 865 510 1172 723 602 1109 474 652 498 567 lyxitol 1388 774 854 762 1243 962 1057 869 838 1300 1098 1008 3284 1341 486 1550 510 871 842 716 1034 905 820 1157 1200 1060 1002 1182 1140 971 lysine 29999 265 1283 45249 708 568 513 12792 11241 13706 39711 21193 4421 21742 252 16271 2781 16166 2698 2369 58851 1260 25444 36973 4006 50284 789 39183 47221 6052 linoleic acid 3700 10392 22044 3472 2371 9753 3074 14855 6795 5755 2714 3721 9580 826 3365 5207 3882 7742 12497 5532 5235 9665 2780 1374 13069 2749 23278 2815 1612 8851 leucine 35632 20679 16152 134029 30005 15259 29037 52325 49579 50759 136836 138485 19581 70836 19690 49714 21364 26376 31854 19473 97495 15016 66627 70116 40572 101930 34942 41009 45878 36457 lauric acid 8954 15561 11724 5485 9074 14890 14384 5244 9359 8156 10299 22777 19735 6690 10098 9139 6396 5928 8958 10757 4701 10219 13274 5957 8523 9392 11288 17788 12910 19558 lactose 790 730 582 583 291 887 302 523 468 304 445 303 237 626 1125 449 979 698 450 717 338 929 406 328 217 305 310 479 283 698 lactobionic acid 439 522 730 394 674 901 481 607 436 474 570 386 912 583 1403 1082 679 664 749 880 560 565 367 236 389 316 613 410 220 712 lactitol 267 140 309 153 206 183 275 361 238 250 253 131 201 187 184 200 203 196 149 178 62 299 91 116 220 181 68 305 194 223 lactic acid 603208 515608 642745 506104 532964 484434 528600 462291 440781 504930 566422 387145 498898 522179 689029 423345 531866 575013 266737 484421 355229 350488 512123 316416 410852 460574 498401 433418 435665 547612 lactamide 819 1168 1072 878 1074 1033 869 923 848 287 918 692 840 848 1141 945 1216 1085 1099 1263 904 455 732 890 313 790 1194 1482 1321 1217 isothreonic acid 9296 7300 10491 6085 8007 7498 7998 6946 6225 6127 8979 5734 5907 8336 7644 7410 9012 6644 8139 6487 7183 7393 7127 5156 5167 6239 7422 5290 5619 9222 isoleucine 18905 11236 10814 63327 20150 8968 16273 57474 56782 27902 60356 136982 10406 67414 7832 22209 13109 16360 30041 11933 55025 22206 69723 37647 33497 48069 25138 33582 46097 17744 inositol-4-monophosphate 379 459 810 308 83 470 265 274 293 361 262 479 587 349 374 356 240 388 287 118 301 375 261 301 318 305 251 376 357 390 inosine 5'-monophosphate 231616 1439 7306 78708 853 12598 2736 1762 16221 118350 112871 152 31112 895 5084 169003 15447 48997 925 22409 129512 3513 13087 144639 62143 100782 9023 28114 80518 81054 inosine 5458 23745 18451 30506 37984 13643 10492 22123 18243 26646 48970 55258 28823 29809 10583 12561 2601 11284 32503 8966 46249 47301 38404 9847 6522 30784 18939 15727 23542 13747 hypoxanthine 2897 4577 3183 30909 24453 3655 10236 19706 19221 13116 34916 76135 6563 26462 2949 8950 2150 7072 21348 3062 34498 11696 29536 17069 15727 31137 18552 13595 21214 7246 hydroxylamine 19780 17544 34960 15386 16589 18062 14934 12471 15259 15780 12995 15442 19452 15615 20523 13872 15852 12900 17670 14506 12273 25326 13176 12863 12394 16932 16446 12233 12914 22507 hexose-6-phosphate 214 264 13452 248 210 211 221 338 182 163 218 313 214 230 327 204 1486 155 176 377 282 5163 239 252 179 310 216 447 254 436 hexose 556 377 1682 773 401 634 1006 175 736 536 708 926 1520 449 478 719 757 530 562 342 951 6495 632 476 641 2075 1140 707 813 899 hexitol 963 501 3253 1250 1160 230 672 277 1387 1224 560 1007 944 662 646 340 188 277 513 433 761 1308 577 361 584 556 696 341 276 2649 heptadecanoic acid 1715 4279 3480 1643 1298 2101 1299 1910 3489 1285 971 1019 2361 899 1778 1804 1468 1483 2243 1398 1526 2268 1244 994 1999 1620 2686 1199 919 915 glycolic acid 1391 1805 1623 1329 777 1056 1288 1047 1415 1299 1228 1300 1032 974 1183 1751 1529 1133 1314 1233 1709 1349 1271 1146 965 977 1829 802 988 2127 glycine 81634 42851 63196 48285 26115 41948 38262 31541 32686 66825 70532 52142 38868 50796 60669 50979 36957 41157 38693 28889 50917 94473 42866 97711 46849 111389 70205 61244 80157 68289 glycerol-alpha-phosphate 756 433 6194 207 439 560 309 1270 687 570 551 723 578 840 332 789 540 767 67 935 546 546 658 567 614 685 260 528 645 1456 glycerol-3-galactoside 1143 5153 1636 790 705 1867 473 2056 887 2451 667 779 3670 881 1831 956 598 813 2391 734 658 2782 504 233 562 329 605 626 365 720 glycerol 64280 88888 124121 56141 40077 59921 59172 87437 59814 67895 60403 48708 76127 49885 49461 61424 53005 62952 76182 61355 70051 98172 51808 64926 100270 58573 87675 49989 57542 50243 glyceric acid 1262 4286 14374 1856 1682 1831 1007 3296 1527 2955 1211 3105 17874 1845 4257 1353 3755 1308 4065 10723 4674 40179 2110 1185 891 1362 2099 2448 1613 1408 glutathione 1548 753 968 757 723 773 500 626 700 639 1204 324 582 1536 704 1324 1148 922 432 810 692 575 662 578 962 826 824 694 885 1151 glutamine 22155 1591 3654 11929 1779 1601 1471 1596 1585 10454 26235 1437 1918 5948 2144 7751 1722 6062 1578 2868 31288 2979 6094 13185 3310 5123 1630 6050 10422 2194 glutamic acid 21434 3400 3209 7694 1204 2413 1983 9438 4244 12744 17218 19208 1356 3277 1253 16071 3429 12204 3974 2919 28015 1268 4645 9416 2539 4204 3109 4105 3987 4587 glucose-6-phosphate 235 153 17130 247 219 227 143 599 227 168 162 855 182 333 214 175 4046 155 138 299 450 15240 187 356 150 376 484 1476 409 318 glucose-1-phosphate 451 254 2959 448 399 308 325 324 290 229 301 279 388 278 432 325 953 264 220 454 316 2218 206 309 195 265 582 365 281 568 glucose 22185 25688 51935 32417 27116 21741 23592 44387 35246 24158 36893 25766 17150 35912 14696 25308 22803 24826 35113 24983 35250 78158 30731 18775 18869 29733 33697 29423 25387 35576 galactonic acid 329 280 538 222 307 329 251 313 268 293 326 256 303 291 432 380 388 272 302 248 271 345 224 281 344 376 336 277 425 339 fumaric acid 3294 2259 3229 1774 5257 6634 8647 6407 2301 5529 3804 2693 6688 3627 4733 8578 1677 7247 3608 2660 3904 6872 2661 2698 12044 3328 12354 4162 1505 2928 fructose-6-phosphate 294 201 11075 406 366 224 185 371 335 154 264 824 498 259 271 288 2423 170 184 697 457 7260 449 372 209 638 424 1245 456 490 fructose-1-phosphate 214 264 1190 248 248 128 221 291 201 237 218 149 1380 223 327 224 1699 155 220 466 163 1205 250 252 213 310 272 638 254 332 fructose 394 332 499 174 673 236 525 470 308 291 227 428 987 513 334 414 1407 327 213 139 503 2348 230 235 527 998 594 351 303 1402 ethanolamine 7017 9012 8598 8063 4911 4270 6751 7685 10899 12216 6877 10214 17179 10315 4475 9022 9508 7918 7966 7018 12560 2912 9197 17422 18212 6570 6681 15003 11170 3005 erythritol 529 325 771 274 399 388 418 481 280 353 276 338 599 325 435 378 462 417 452 324 358 447 296 298 328 339 440 321 316 490 docosahexaenoic acid 1605 2645 2198 1005 769 2711 997 3342 1093 1996 824 982 1799 946 1049 854 1275 1659 2295 1220 1435 2255 632 996 184 768 3983 1367 1128 1407 dehydroabietic acid 727 847 917 641 749 752 884 541 684 652 479 463 517 425 758 646 445 549 450 472 611 627 574 301 583 571 697 475 405 909 cysteine 561 378 331 759 246 233 563 340 373 313 1381 196 239 983 262 838 326 536 313 183 1172 142 447 816 506 593 452 823 637 601 creatinine 1336719 1296008 1072818 879962 1132656 1173064 1366073 1175979 967888 985908 1059474 887729 1054248 1092346 1235709 1234770 1428457 1401663 1224492 1150032 1130361 510982 1203706 1277959 1253298 952752 1134029 1421046 1431039 930068 citric acid 24117 16769 15891 7552 15753 30608 18942 5226 11097 14167 20379 9113 23396 11020 16657 9600 19398 25439 14612 9490 14043 122957 13709 15107 27553 14727 28601 17027 9047 15762 cis-gondoic acid 167 160 129 287 169 87 173 119 188 197 127 183 108 137 221 202 253 79 215 184 158 217 139 137 289 157 240 186 174 329 cholesterol 164630 81191 115972 62812 295612 125979 103347 73895 72152 224263 85039 134530 105664 105190 115013 163165 76741 133916 116251 106891 120763 139140 71622 70695 93541 84490 135015 68808 64346 99711 cellobiose 10836 18146 11583 4380 24370 16858 1768 13315 5311 5445 5528 2480 17952 14540 21928 22309 8928 17821 14834 15238 5375 23141 2910 998 861 889 5449 6040 1232 7015 capric acid 1026 1070 1249 477 857 813 769 749 986 835 832 833 1019 567 907 886 704 521 709 796 647 553 766 540 585 347 822 515 519 1593 beta-sitosterol 631 476 2610 1478 1036 642 702 554 792 505 1041 880 1497 1341 542 707 643 743 552 632 1421 1606 1000 1076 725 687 1271 927 734 563 beta-gentiobiose 591 437 730 394 674 901 322 607 436 474 570 495 699 583 1189 1082 679 664 749 635 560 565 367 236 389 316 613 410 309 712 beta-alanine 2234 2150 1353 1088 759 1542 1513 770 1259 1184 1388 1856 1158 2703 912 1284 2334 1602 2961 2233 1504 331 1322 3396 1616 1289 1551 3268 2364 1433 benzoic acid 1551 1618 1392 1584 1780 1646 1853 1614 1924 1563 1727 240 1626 1532 1408 2279 1900 1573 1903 839 1719 1731 1395 1321 1669 1771 631 1169 1262 2247 behenic acid 1162 968 1516 1207 799 624 870 385 1007 938 1033 1123 1010 741 863 1096 749 968 664 709 963 991 567 724 556 864 809 670 699 1592 aspartic acid 13760 5198 1462 15411 5621 2077 10007 7502 13736 11785 27556 26676 3835 17302 2166 9510 2229 9305 8985 1448 32558 3151 8979 15089 10826 15235 8866 7223 7502 4981 asparagine 831 151 294 2043 152 168 252 1238 467 959 1969 1536 313 2139 181 824 242 162 335 328 2024 321 2221 1666 1054 1760 173 1301 1602 285 arachidonic acid 3385 10703 6672 4609 4488 7973 3365 16136 4133 9092 4275 4707 4703 1648 3085 4460 1785 5644 9354 3608 9380 8288 4626 4047 13139 3188 21080 5430 3647 3263 arachidic acid 1811 1668 1754 1639 922 1843 1099 1115 3266 1630 1560 1497 1493 762 1197 1416 624 1001 1509 1129 669 1438 1078 1141 1076 1528 1269 677 962 1773 arabitol 998 774 854 497 1032 679 850 590 688 977 1280 1008 3043 1124 980 1000 871 871 659 556 546 1230 550 982 932 882 780 872 1010 683 aminomalonate 2579 1447 1523 311 657 1272 1625 1533 1469 1446 2327 1710 1126 2832 1314 1938 1136 1805 1200 1076 1858 950 1823 3579 2718 2852 3709 2783 3718 1526 alanine 323126 200241 211330 360564 184234 181873 195701 206938 332181 257098 384193 264521 180124 209746 266290 342133 195080 202948 195423 159055 367359 158683 184681 272190 158379 320848 203526 169831 194954 243817 adenosine-5-monophosphate 1626 191 1279 425 289 1443 92 309 133 196 418 303 1292 634 881 675 1462 1177 333 1933 302 494 384 220 685 96 530 364 183 668 4-aminobutyric acid 212 191 377 236 206 169 215 211 190 88 124 264 222 104 188 295 69 225 200 196 168 221 198 201 313 223 210 189 153 283 3-phosphoglycerate 437 178 21991 237 153 126 209 211 413 303 208 1182 5598 397 319 304 2130 301 208 1123 359 21598 164 173 216 337 167 178 189 501 3-hydroxybutyric acid 837 422 1229 624 725 1441 386 716 150 1130 479 858 1340 1141 1337 513 1377 1192 899 957 251 878 1221 695 1183 1202 1247 760 943 576 2-monopalmitin 6839 7284 5105 5249 6757 11165 6155 1349 5576 4721 5041 5549 6639 6025 6901 2950 2730 8712 1577 7135 1289 3382 6806 4609 4008 5991 5127 5777 5352 8282 2-monoolein 12921 8609 18703 861 841 13101 2216 953 728 3429 740 1414 6632 560 6854 1698 4400 7317 7663 16080 938 3470 692 543 1475 579 1662 707 530 5545 2-hydroxyglutaric acid 644 386 898 347 1198 467 388 1080 184 496 217 398 1353 523 683 949 566 734 259 495 359 742 264 255 603 310 454 186 221 876 2,5-dihydroxypyrazine NIST 1360 598 623 560 446 881 462 638 506 531 818 384 403 1597 430 855 1029 1283 601 1832 1045 402 747 893 824 680 692 1010 1506 676 1-monostearin 527 906 869 454 458 438 511 348 686 522 241 140 581 588 846 967 369 432 537 1020 619 1276 451 223 544 353 559 401 154 779 1-monopalmitin 2174 2252 2429 1136 833 1826 676 881 598 1015 1219 1423 2776 3627 622 1398 1737 2830 1287 2341 1309 2180 1376 1618 2475 998 1747 613 58 1050 1-monoolein 7219 4405 7973 4169 16647 6950 1404 9512 3936 4341 4680 1349 3157 1801 2846 16765 3190 1950 6944 8818 4587 15686 2627 861 2514 945 2198 5024 1086 4739 1,5-anhydroglucitol 3663 2656 4750 2744 2828 3295 3787 3264 2085 3297 3145 2329 2023 2366 3058 3079 4994 2774 3733 3699 3486 5403 2773 944 1302 1859 2407 2393 2496 3285 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quant mz KEGG PubChem xylulose NIST 553450 173 C00312 439205 xylonolactone NIST 535176 217 C02266 439692 xylitol 567437 217 C00379 6912 xanthine 701688 353 C00385 1188 valine 313502 144 C00183 6287 uridine 861508 217 C00299 6029 uric acid 730691 441 C00366 1175 urea 326574 189 C00086 1176 uracil 385735 241 C00106 1174 tyrosine 671252 218 C00082 6057 tryptophan 780482 202 C00078 6305 trans-4-hydroxyproline 484934 140 C01157 5810 alpha-tocopherol 1067809 237 C00376 638015 threonine 409568 218 C00188 6288 threonic acid 497572 292 C01620 5460407 taurine 556690 326 C00245 1123 tagatose 636627 307 C00795 439312 sulfuric acid 282411 227 C00059 1118 sucrose 912704 271 C00089 5988 succinic acid 370608 247 C00042 1110 stearic acid 787622 117 C01530 5281 squalene 976237 95 C00751 638072 sorbitol 667922 217 C00794 5780 serine 395020 218 C00065 5951 ribose 553078 217 ribonic acid 599680 292 C01685 5460677 ribitol 575497 217 C00474 827 raffinose 1120886 361 C00492 439242 pyrophosphate 327517 110 C00013 1023 proline 364716 142 C00148 145742 pinitol 622466 260 C03844 164619 phosphoethanolamine 603912 299 C00346 1015 phosphoenolpyruvate 518184 211 phosphate 345365 314 C00009 1004 phenylalanine 537804 218 C00079 6140 pentadecanoic acid 674647 117 C16537 13849 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 octadecanol 755409 327 8221 nonadecanoic acid 822782 117 C16535 12591 nicotinamide 471602 179 C00153 936 N-acetylaspartic acid 548028 158 C01042 65065 myristic acid 634414 285 C06424 11005 myo-inositol 730022 305 C00137 892 methionine sulfoxide 637588 128 C02989 158980 methionine 483560 176 C00073 6137 methanolphosphate 289520 241 13130 mannose 645856 205 C00159 18950 mannitol 663215 319 C00392 6251 maltotriose 1176044 361 C01835 439586 maltose 946601 204 C00208 439186 malic acid 463180 233 C00711 525 maleimide 245118 154 C07272 10935 lyxitol 573587 217 C00532 439255 lysine 663483 156 C00047 5962 linoleic acid 777414 150 C01595 5280450 leucine 346101 158 C00123 6106 lauric acid 547906 117 C02679 3893 lactose 935640 191 C00243 440995 lactobionic acid 972139 204 C04247 7314 lactitol 959541 361 C13542 157355 lactic acid 217657 191 C01432 612 lactamide 265698 232 94220 isothreonic acid 494605 292 C00639 151152 isoleucine 359081 158 C00407 6306 inositol-4-monophosphate 845976 315 C03546 440043 inosine 5'-monophosphate 1016811 169 C00130 8582 inosine 897184 230 C00294 6021 hypoxanthine 619128 265 C00262 790 hydroxylamine 253158 146 C00192 787 hexose-6-phosphate 806282 387 C02965 208 hexose 642640 319 C00738 206 hexitol 704741 217 C00392 453 heptadecanoic acid 751309 117 10465 glycolic acid 227215 177 C00160 757 glycine 368707 248 C00037 750 glycerol-alpha-phosphate 590747 357 C03189 754 glycerol-3-galactoside 800205 204 C05401 16048618 glycerol 344466 205 C00116 753 glyceric acid 377495 189 C00258 439194 glutathione 761296 213 C00051 124886 glutamine 600315 156 C00064 5961 glutamic acid 527086 246 C00025 33032 glucose-6-phosphate 818275 387 C00092 5958 glucose-1-phosphate 594647 217 C00103 65533 glucose 659798 319 C00221 64689 galactonic acid 690882 292 C00880 128869 fumaric acid 390775 245 C00122 444972 fructose-6-phosphate 804279 315 C05345 440641 fructose-1-phosphate 803180 387 C01094 439394 fructose 641863 307 C02336 439709 ethanolamine 344675 174 erythritol 471922 217 C00503 222285 docosahexaenoic acid 902819 91 dehydroabietic acid 850374 239 C12078 94391 cysteine 500158 220 C00097 5862 creatinine 502599 115 C00791 588 citric acid 617342 273 C00158 311 cis-gondoic acid 847372 367 C16526 5282768 cholesterol 1078536 129 C00187 5997 cellobiose 932179 204 C01971 6255 capric acid 452386 229 C01571 2969 beta-sitosterol 1128225 129 C01753 222284 beta-gentiobiose 973116 204 C08240 441422 beta-alanine 435564 248 C00099 239 benzoic acid 339214 179 C00180 243 behenic acid 920648 117 C08281 8215 aspartic acid 433075 160 C00049 5960 asparagine 553078 188 C00152 6267 arachidonic acid 834339 91 C00219 444899 arachidic acid 856421 117 C06425 10467 arabitol 570685 217 C01904 94154 aminomalonate 455754 218 C00872 100714 alanine 243971 116 C00041 5950 adenosine-5-monophosphate 1041375 315 C00020 6083 4-aminobutyric acid 488730 304 C00334 119 3-phosphoglycerate 610734 227 C00597 724 3-hydroxybutyric acid 278632 191 C01089 92135 2-monopalmitin 890356 129 123409 2-monoolein 941794 129 5319879 2-hydroxyglutaric acid 506306 247 C02630 43 2,5-dihydroxypyrazine NIST 397526 241 23368901 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