#METABOLOMICS WORKBENCH mlgoodson_20230626_081331 DATATRACK_ID:4114 STUDY_ID:ST002746 ANALYSIS_ID:AN004453 PROJECT_ID:PR001709 VERSION 1 CREATED_ON June 26, 2023, 11:53 am #PROJECT PR:PROJECT_TITLE Fibroblast growth factor-21 treatment induces skeletal muscle atrophy and PR:PROJECT_TITLE increases plasma amino acids in female mice: a potential role for PR:PROJECT_TITLE glucocorticoids. PR:PROJECT_TYPE Untargeted metabolomics PR:PROJECT_SUMMARY We analyzed untargeted 'primary metabolites' (carbohydrates and sugar PR:PROJECT_SUMMARY phosphates, amino acids, hydroxyl acids, free fatty acids, purines, pyrimidines, PR:PROJECT_SUMMARY aromatics, exposome-derived chemicals) in plasma from high fat diet-fed (60% PR:PROJECT_SUMMARY kcal, Research Diets Cat# D12492) DIO male and female mice treated for 12 days PR:PROJECT_SUMMARY with FGF21 (0.2mg/kg/d, i.p.) or saline (n=11-13/group). PR:INSTITUTE University of California, Davis PR:DEPARTMENT Neurobiology, Physiology and Behavior PR:LABORATORY Dr. Karen K. Ryan PR:LAST_NAME Goodson PR:FIRST_NAME Michael PR:ADDRESS SVM APC, 1 Shields Ave. Davis, CA 95616 PR:EMAIL mlgoodson@ucdavis.edu PR:PHONE 530.602.9969 PR:FUNDING_SOURCE NIH NIDDK PR:CONTRIBUTORS Karen K. Ryan, Karl Larsen, Michael L. Goodson #STUDY ST:STUDY_TITLE Fibroblast growth factor-21 treatment induces skeletal muscle atrophy and ST:STUDY_TITLE increases plasma amino acids in female mice: a potential role for ST:STUDY_TITLE glucocorticoids. ST:STUDY_TYPE Pharmacological treatment of DIO mice ST:STUDY_SUMMARY Male and female mice with FGF21 or saline, delivered either peripherally or ST:STUDY_SUMMARY directly to the brain, to determine its effect on skeletal muscle. To identify ST:STUDY_SUMMARY metabolic pathways affected by FGF21, we analyzed untargeted primary metabolites ST:STUDY_SUMMARY measured in plasma by GCTOF-MS ST:INSTITUTE University of California, Davis ST:DEPARTMENT NPB ST:LABORATORY Karen K. Ryan ST:LAST_NAME Michael ST:FIRST_NAME Goodson ST:ADDRESS SVM APC, 1 Shields Ave, Davis, CA 95616 ST:EMAIL mlgoodson@ucdavis.edu ST:PHONE 5306019969 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 46 ST:NUM_MALES 24 ST:NUM_FEMALES 22 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL/6J SU:GENDER Male and female SU:ANIMAL_ANIMAL_SUPPLIER Internal Breeding from JAX stock SU:ANIMAL_HOUSING Single SU:ANIMAL_LIGHT_CYCLE 12/12 SU:ANIMAL_FEED ad libidum high fat diet (60% kcal, Research Diets Cat#D12492) SU:ANIMAL_WATER ad libidum #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 170515aOEsa46_1 Sex:F | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa46_1.cdf SUBJECT_SAMPLE_FACTORS 28 170515aOEsa14_1 Sex:F | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa14_1.cdf SUBJECT_SAMPLE_FACTORS 31 170515aOEsa42_1 Sex:F | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa42_1.cdf SUBJECT_SAMPLE_FACTORS 32 170515aOEsa36_1 Sex:F | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa36_1.cdf SUBJECT_SAMPLE_FACTORS 36 170515aOEsa12_1 Sex:F | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa12_1.cdf SUBJECT_SAMPLE_FACTORS 37 170515aOEsa43_1 Sex:F | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa43_1.cdf SUBJECT_SAMPLE_FACTORS 39 170515aOEsa40_1 Sex:F | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa40_1.cdf SUBJECT_SAMPLE_FACTORS 43 170515aOEsa17_1 Sex:F | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa17_1.cdf SUBJECT_SAMPLE_FACTORS 44 170515aOEsa31_1 Sex:F | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa31_1.cdf SUBJECT_SAMPLE_FACTORS 45 170515aOEsa28_1 Sex:F | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa28_1.cdf SUBJECT_SAMPLE_FACTORS 48 170515aOEsa02_1 Sex:F | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa02_1.cdf SUBJECT_SAMPLE_FACTORS 29 170515aOEsa32_1 Sex:F | Treatment:Saline RAW_FILE_NAME=170515aOEsa32_1.cdf SUBJECT_SAMPLE_FACTORS 30 170515aOEsa38_1 Sex:F | Treatment:Saline RAW_FILE_NAME=170515aOEsa38_1.cdf SUBJECT_SAMPLE_FACTORS 33 170515aOEsa41_1 Sex:F | Treatment:Saline RAW_FILE_NAME=170515aOEsa41_1.cdf SUBJECT_SAMPLE_FACTORS 34 170515aOEsa35_1 Sex:F | Treatment:Saline RAW_FILE_NAME=170515aOEsa35_1.cdf SUBJECT_SAMPLE_FACTORS 35 170515aOEsa25_1 Sex:F | Treatment:Saline RAW_FILE_NAME=170515aOEsa25_1.cdf SUBJECT_SAMPLE_FACTORS 38 170515aOEsa21_1 Sex:F | Treatment:Saline RAW_FILE_NAME=170515aOEsa21_1.cdf SUBJECT_SAMPLE_FACTORS 40 170515aOEsa26_1 Sex:F | Treatment:Saline RAW_FILE_NAME=170515aOEsa26_1.cdf SUBJECT_SAMPLE_FACTORS 41 170515aOEsa08_1 Sex:F | Treatment:Saline RAW_FILE_NAME=170515aOEsa08_1.cdf SUBJECT_SAMPLE_FACTORS 42 170515aOEsa07_1 Sex:F | Treatment:Saline RAW_FILE_NAME=170515aOEsa07_1.cdf SUBJECT_SAMPLE_FACTORS 46 170515aOEsa15_1 Sex:F | Treatment:Saline RAW_FILE_NAME=170515aOEsa15_1.cdf SUBJECT_SAMPLE_FACTORS 47 170515aOEsa45_1 Sex:F | Treatment:Saline RAW_FILE_NAME=170515aOEsa45_1.cdf SUBJECT_SAMPLE_FACTORS 1 170515aOEsa22_1 Sex:M | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa22_1.cdf SUBJECT_SAMPLE_FACTORS 2 170515aOEsa39_1 Sex:M | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa39_1.cdf SUBJECT_SAMPLE_FACTORS 3 170515aOEsa44_1 Sex:M | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa44_1.cdf SUBJECT_SAMPLE_FACTORS 6 170515aOEsa05_1 Sex:M | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa05_1.cdf SUBJECT_SAMPLE_FACTORS 7 170515aOEsa29_1 Sex:M | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa29_1.cdf SUBJECT_SAMPLE_FACTORS 8 170515aOEsa33_1 Sex:M | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa33_1.cdf SUBJECT_SAMPLE_FACTORS 12 170515aOEsa16_1 Sex:M | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa16_1.cdf SUBJECT_SAMPLE_FACTORS 16 170515aOEsa23_1 Sex:M | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa23_1.cdf SUBJECT_SAMPLE_FACTORS 17 170515aOEsa01_1 Sex:M | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa01_1.cdf SUBJECT_SAMPLE_FACTORS 22 170515aOEsa30_1 Sex:M | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa30_1.cdf SUBJECT_SAMPLE_FACTORS 23 170515aOEsa06_1 Sex:M | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa06_1.cdf SUBJECT_SAMPLE_FACTORS 25 170515aOEsa13_1 Sex:M | Treatment:FGF21 RAW_FILE_NAME=170515aOEsa13_1.cdf SUBJECT_SAMPLE_FACTORS 4 170515aOEsa37_1 Sex:M | Treatment:Saline RAW_FILE_NAME=170515aOEsa37_1.cdf SUBJECT_SAMPLE_FACTORS 9 170515aOEsa47_1 Sex:M | Treatment:Saline RAW_FILE_NAME=170515aOEsa47_1.cdf SUBJECT_SAMPLE_FACTORS 10 170515aOEsa04_1 Sex:M | Treatment:Saline RAW_FILE_NAME=170515aOEsa04_1.cdf SUBJECT_SAMPLE_FACTORS 11 170515aOEsa03_1 Sex:M | Treatment:Saline RAW_FILE_NAME=170515aOEsa03_1.cdf SUBJECT_SAMPLE_FACTORS 13 170515aOEsa09_1 Sex:M | Treatment:Saline RAW_FILE_NAME=170515aOEsa09_1.cdf SUBJECT_SAMPLE_FACTORS 14 170515aOEsa11_1 Sex:M | Treatment:Saline RAW_FILE_NAME=170515aOEsa11_1.cdf SUBJECT_SAMPLE_FACTORS 15 170515aOEsa34_1 Sex:M | Treatment:Saline RAW_FILE_NAME=170515aOEsa34_1.cdf SUBJECT_SAMPLE_FACTORS 18 170515aOEsa20_1 Sex:M | Treatment:Saline RAW_FILE_NAME=170515aOEsa20_1.cdf SUBJECT_SAMPLE_FACTORS 19 170515aOEsa18_1 Sex:M | Treatment:Saline RAW_FILE_NAME=170515aOEsa18_1.cdf SUBJECT_SAMPLE_FACTORS 20 170515aOEsa24_1 Sex:M | Treatment:Saline RAW_FILE_NAME=170515aOEsa24_1.cdf SUBJECT_SAMPLE_FACTORS 21 170515aOEsa19_1 Sex:M | Treatment:Saline RAW_FILE_NAME=170515aOEsa19_1.cdf SUBJECT_SAMPLE_FACTORS 24 170515aOEsa10_1 Sex:M | Treatment:Saline RAW_FILE_NAME=170515aOEsa10_1.cdf SUBJECT_SAMPLE_FACTORS 26 170515aOEsa27_1 Sex:M | Treatment:Saline RAW_FILE_NAME=170515aOEsa27_1.cdf #COLLECTION CO:COLLECTION_SUMMARY K3EDTA Plasma was collected at necropsy. CO:SAMPLE_TYPE Blood (plasma) CO:COLLECTION_LOCATION Trunk Blood #TREATMENT TR:TREATMENT_SUMMARY DIO mice treated for 12 days with FGF21 (0.2mg/kg/d, i.p) TR:TREATMENT_COMPOUND human FGF21 (ProSpecBio, Rehovot, Israel) TR:TREATMENT_ROUTE IP TR:TREATMENT_DOSE 0.2 mg/kg TR:TREATMENT_VEHICLE Saline TR:ANIMAL_ENDP_EUTHANASIA Pentobarbital injection #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples extracted using 1mL of 3:3:2 ACN:IPA:H2O (v/v/v). Half of the sample was SP:SAMPLEPREP_SUMMARY dried to completeness and then derivatized using 10 uL of 40 mg/mL of SP:SAMPLEPREP_SUMMARY Methoxyamine in pyridine. They are shaken at 30C for 1.5 hours. Then 91 uL of SP:SAMPLEPREP_SUMMARY MSTFA + FAMEs to each sample and they are shaken at 37C for 0.5 hours to finish SP:SAMPLEPREP_SUMMARY derivatization. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY We use a 7890A GC coupled with a LECO TOF. 0.5 uL of derivatized sample is CH:CHROMATOGRAPHY_SUMMARY injected using a splitless method onto a RESTEK RTX-5SIL MS column with an CH:CHROMATOGRAPHY_SUMMARY Intergra-Guard at 275C with a helium flow of 1 mL/min. The GC oven is set to CH:CHROMATOGRAPHY_SUMMARY hold at 50C for 1 min then ramp to 20C/min to 330C and then hold for 5 min. The CH:CHROMATOGRAPHY_SUMMARY transferline is set to 280C while the EI ion source is set to 250C. The Mass CH:CHROMATOGRAPHY_SUMMARY spec parameters collect data from 85m/z to 500m/z at an acquisition rate of 17 CH:CHROMATOGRAPHY_SUMMARY spectra/sec. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890A CH:COLUMN_NAME Restek Rtx-5Sil MS (30m x 0.25mm, 0.25um) CH:SOLVENT_A N/A for GC CH:SOLVENT_B N/A for GC CH:SOLVENT_C N/A for GC CH:FLOW_GRADIENT N/A for GC CH:FLOW_RATE - CH:COLUMN_TEMPERATURE - #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco GC-TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE Other MS:ION_MODE POSITIVE MS:MS_COMMENTS We use a 7890A GC coupled with a LECO TOF. 0.5 uL of derivatized sample is MS:MS_COMMENTS injected using a splitless method onto a RESTEK RTX-5SIL MS column with an MS:MS_COMMENTS Intergra-Guard at 275C with a helium flow of 1 mL/min. The GC oven is set to MS:MS_COMMENTS hold at 50C for 1 min then ramp to 20C/min to 330C and then hold for 5 min. The MS:MS_COMMENTS transferline is set to 280C while the EI ion source is set to 250C. The Mass MS:MS_COMMENTS spec parameters collect data from 85m/z to 500m/z at an acquisition rate of 17 MS:MS_COMMENTS spectra/sec. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Height MS_METABOLITE_DATA_START Samples 170515aOEsa46_1 170515aOEsa14_1 170515aOEsa42_1 170515aOEsa36_1 170515aOEsa12_1 170515aOEsa43_1 170515aOEsa40_1 170515aOEsa17_1 170515aOEsa31_1 170515aOEsa28_1 170515aOEsa02_1 170515aOEsa32_1 170515aOEsa38_1 170515aOEsa41_1 170515aOEsa35_1 170515aOEsa25_1 170515aOEsa21_1 170515aOEsa26_1 170515aOEsa08_1 170515aOEsa07_1 170515aOEsa15_1 170515aOEsa45_1 170515aOEsa22_1 170515aOEsa39_1 170515aOEsa44_1 170515aOEsa05_1 170515aOEsa29_1 170515aOEsa33_1 170515aOEsa16_1 170515aOEsa23_1 170515aOEsa01_1 170515aOEsa30_1 170515aOEsa06_1 170515aOEsa13_1 170515aOEsa37_1 170515aOEsa47_1 170515aOEsa04_1 170515aOEsa03_1 170515aOEsa09_1 170515aOEsa11_1 170515aOEsa34_1 170515aOEsa20_1 170515aOEsa18_1 170515aOEsa24_1 170515aOEsa19_1 170515aOEsa10_1 170515aOEsa27_1 Factors Sex:F | Treatment:FGF21 Sex:F | Treatment:FGF21 Sex:F | Treatment:FGF21 Sex:F | Treatment:FGF21 Sex:F | Treatment:FGF21 Sex:F | Treatment:FGF21 Sex:F | Treatment:FGF21 Sex:F | Treatment:FGF21 Sex:F | Treatment:FGF21 Sex:F | Treatment:FGF21 Sex:F | Treatment:FGF21 Sex:F | Treatment:Saline Sex:F | Treatment:Saline Sex:F | Treatment:Saline Sex:F | Treatment:Saline Sex:F | Treatment:Saline Sex:F | Treatment:Saline Sex:F | Treatment:Saline Sex:F | Treatment:Saline Sex:F | Treatment:Saline Sex:F | Treatment:Saline Sex:F | Treatment:Saline Sex:M | Treatment:FGF21 Sex:M | Treatment:FGF21 Sex:M | Treatment:FGF21 Sex:M | Treatment:FGF21 Sex:M | Treatment:FGF21 Sex:M | Treatment:FGF21 Sex:M | Treatment:FGF21 Sex:M | Treatment:FGF21 Sex:M | Treatment:FGF21 Sex:M | Treatment:FGF21 Sex:M | Treatment:FGF21 Sex:M | Treatment:FGF21 Sex:M | Treatment:Saline Sex:M | Treatment:Saline Sex:M | Treatment:Saline Sex:M | Treatment:Saline Sex:M | Treatment:Saline Sex:M | Treatment:Saline Sex:M | Treatment:Saline Sex:M | Treatment:Saline Sex:M | Treatment:Saline Sex:M | Treatment:Saline Sex:M | Treatment:Saline Sex:M | Treatment:Saline Sex:M | Treatment:Saline valine 132772 129796 118052 95491 114198 129186 54731 125116 40700 71569 120090 65175 84854 88247 74069 77925 63298 86356 56429 90975 83774 103507 87201 75027 96347 96722 70768 93101 113141 106837 137406 130062 158668 156963 39466 116915 84517 110538 68174 81578 91163 96378 104608 86548 102547 95773 97074 uric acid 2538 3297 726 2443 741 1541 2975 7792 94 1058 2683 699 208 4668 997 359 957 1174 1645 1076 1355 632 1760 411 623 2407 594 350 268 613 254 1129 396 749 535 227 537 609 2065 2170 1379 507 501 584 1724 1118 304 urea 545677 518027 583700 781777 685965 517315 908938 724816 632573 710563 648512 642394 752718 556806 652413 777952 739120 621382 856828 700371 687511 612834 689633 806718 468715 317076 673121 704098 648140 670764 560089 658147 668635 618922 769973 548591 737897 677605 724979 677356 738557 648033 691386 705720 657786 858453 634493 uracil 626 578 535 1298 795 433 2002 1183 711 1118 1298 851 816 841 784 1023 1053 814 805 779 642 652 847 943 733 699 684 1003 606 348 910 836 807 611 1489 437 929 752 592 718 782 806 759 663 476 764 706 tyrosine 46490 77642 40158 51165 46357 53979 13231 25853 1358 59628 63697 5163 15048 14494 21830 11698 26916 28152 49590 28026 22936 34711 47828 2077 38511 64946 29621 11782 34277 29317 39804 40714 69456 69281 3376 35509 28096 48314 63951 58342 22328 27198 36148 20815 39754 20870 40116 tryptophan 6595 3959 3661 760 1277 3916 280 504 246 981 632 170 359 310 456 310 366 577 1302 519 416 1434 1269 132 4384 10816 1250 311 1249 1002 4599 1309 4156 7968 174 31171 1708 7558 21979 7841 1112 1360 1164 1118 1873 2124 1839 thymine 339 524 479 906 500 370 821 359 1039 651 899 640 645 509 572 433 796 479 547 553 349 329 891 749 466 917 515 592 356 674 760 385 515 467 903 342 703 599 655 701 604 153 250 388 270 540 355 thymidine 567 830 665 1585 798 443 1117 654 1965 1198 1180 915 1093 586 564 1035 676 817 822 1042 437 709 996 1028 818 1011 727 667 694 899 1290 569 531 610 1336 446 1266 971 978 746 847 264 335 890 391 835 709 threonine 28196 31227 21023 15324 26303 30231 4930 16712 3853 11874 13830 8635 11153 23338 9646 9714 11667 12819 10705 15978 11068 22082 16443 7534 15901 14697 13891 10496 16638 21596 27503 20980 29787 34666 2003 22964 16958 14075 14091 17132 10709 16960 21522 9810 17220 15399 15274 threonic acid 1287 870 1157 1418 2065 847 703 1155 835 707 1246 1038 1429 649 1277 1079 1599 831 1199 714 959 971 1097 607 681 1110 573 712 695 1436 1477 1256 803 902 750 1166 715 1423 1106 853 1821 1124 872 1681 1428 940 1232 taurine 54549 27231 14842 7524 64005 15010 624 8918 15249 7458 10188 326 4255 80975 9481 6045 7009 10853 13131 17570 8039 10564 32978 436 19483 14559 17163 885 10570 23384 8911 17222 18355 16140 59 26885 11615 19655 31831 18224 15113 18423 30608 16021 17332 21217 16239 sucrose 178 389 316 309 470 207 224 283 1277 651 345 232 170 395 268 5851 956 100 231 254 335 37 273 244 472 384 392 248 444 290 296 164 1302 186 1496 268 356 202 237 56 540 231 512 279 352 148 479 succinic acid 282 659 389 991 713 811 796 4155 3674 932 1181 632 853 4985 706 1049 1171 826 1036 569 670 708 1308 779 595 561 649 816 1056 1006 821 858 1007 496 1006 475 986 639 1835 1296 789 887 865 1121 1028 980 803 stearic acid 106460 124665 167234 212184 150952 115603 232836 171425 192480 319262 164783 146440 145734 148156 141950 181005 192200 156523 169868 161787 140254 132134 186781 260500 127572 166548 194433 171506 126849 157067 146750 130995 170482 127170 223425 188656 248953 179874 184621 164715 227023 169761 161366 190274 140632 159616 197762 sorbitol 2226 2597 2417 3457 2365 1473 3308 3327 1847 2746 3310 3297 2805 1815 2907 2972 1824 2797 1764 1078 3258 3021 2802 3270 2558 2218 2875 4642 2924 2689 4369 2536 2637 3146 4027 2656 3051 3590 4091 2698 2631 2638 2068 4877 3202 909 3530 shikimic acid 5293 6345 5877 6174 3291 3574 2655 7380 3279 8891 267 5966 2372 7847 4608 9996 2073 5614 5424 5375 2788 6515 7764 9005 9203 3540 7216 7211 3503 5472 4210 1828 2881 6750 8835 2719 13434 6719 3572 4034 2844 5883 2934 4001 6239 9154 10349 serine 35017 34409 42240 22352 41815 46956 27391 28300 46422 17557 46685 24825 27253 40261 27111 25025 34732 28684 31016 29232 25471 46255 34197 29994 37428 43781 26840 14167 32891 45085 46823 43816 40489 47427 27470 31557 34992 57892 40959 40666 19620 29927 32041 22183 33157 33251 38875 ribonic acid 167 131 148 114 191 179 205 183 152 141 96 178 109 120 130 105 67 132 161 89 169 105 150 124 90 159 104 97 82 106 165 135 152 117 177 136 149 108 162 164 72 154 132 151 130 138 202 pyruvic acid 3262 2247 4589 13594 2348 9885 12594 14268 11277 12301 8051 9143 4523 4774 4888 7260 12937 6767 12176 2345 5149 4262 4941 9104 10295 10092 4930 4861 9323 4967 3407 5730 5677 4402 16523 3532 10523 5039 4735 3652 3449 5838 1703 3365 2789 12554 4283 pyrophosphate 32786 24746 13863 27219 7508 13520 20272 19269 35776 37565 23345 39151 20265 16493 25808 63034 10633 38271 14937 13107 28531 8843 30014 29264 11242 22177 20387 13601 19418 43830 32478 39199 5147 5470 8987 5308 30086 9999 19368 20820 28991 14757 22367 14570 9111 45457 18969 pseudo uridine 1668 1942 1160 2526 879 1356 1932 2173 133 2661 1130 982 1968 1250 1695 1640 644 1768 2174 1987 1930 1424 1235 1457 1386 1305 1532 1206 1430 1936 1634 1433 1317 1239 1965 1523 1528 1576 1818 2338 1926 2048 1364 1939 1551 2138 1648 propane-1,3-diol NIST 3627 4236 4102 4041 3729 3228 5377 3635 4141 6312 3699 3466 3926 3291 3183 3336 3952 3201 4581 3959 3799 4477 4335 4165 3470 3966 3515 3780 3486 3419 4023 3567 3156 3455 4202 4414 5512 3711 4261 3630 4132 3220 3569 3686 3524 4677 4571 proline 23836 2721 18865 3697 2694 30184 407 1343 250 2493 9533 890 744 2136 1101 1502 7232 2786 2211 1759 1106 7281 1188 371 18921 14661 4036 1087 3217 7870 17983 4316 30221 17276 424 19357 2148 3898 11939 14545 1541 5387 3306 1635 3470 3789 3880 phosphoenolpyruvate 1944 1122 1316 1095 1817 1117 1073 1226 1633 1988 247 877 634 2280 1396 3237 509 1649 888 730 878 1705 1470 1258 1439 941 1163 1187 1362 1526 1594 1541 1253 1068 961 1449 3089 1984 1522 967 380 1531 1814 1234 1265 1787 1975 phosphate 122473 130952 109601 90578 115679 102408 176918 145246 152195 126700 142396 133945 138625 121503 136049 187706 162495 125932 197345 136352 133392 125648 148958 146800 113779 123494 128279 134885 121351 144136 88886 118680 132806 107757 182324 96444 150562 125184 160472 130710 137561 130075 76198 124467 123049 140144 105275 phenylalanine 11851 12066 9443 9018 7332 13252 2989 8706 1593 10162 11741 3722 5852 7422 3232 4392 6834 5903 8134 5310 5377 10210 7265 3695 10443 15061 6812 5560 9357 6902 13127 11261 12716 12732 2859 10715 9024 12792 9048 12163 4861 6095 6171 5906 9038 7971 5905 pentobarbital NIST 84208 59958 143587 137382 100841 117551 187642 36061 536992 269182 149111 154545 134323 158735 146231 162871 173995 174207 162093 180982 123582 120350 136593 108187 117869 87801 134686 133332 131518 141515 134056 89048 81688 83833 98884 31454 173830 130025 63968 119995 143486 110874 97453 136582 84310 89676 109789 pelargonic acid 17370 11487 5357 18310 13359 15604 20267 11429 9085 18460 11084 13771 16640 15143 12266 11611 15448 13388 15215 15259 11805 4844 13481 13894 9619 11499 14590 9808 15698 16338 18141 13638 12943 14629 14929 9690 16040 15099 18805 14055 17564 16447 19942 12787 16175 20992 14018 parabanic acid NIST 3075 6536 2262 8784 8478 2311 15927 12707 47841 10939 2827 10767 15666 5664 9467 10155 7116 8512 4602 6993 7070 4024 6536 31873 3765 3999 4377 14500 4061 6720 5186 7824 3398 2836 27925 2477 4373 4199 4328 2164 6288 5300 6837 5890 4493 4306 3469 palmitoleic acid 178 159 205 369 208 29 416 259 321 266 147 239 175 316 224 645 243 237 478 287 274 241 267 250 164 145 221 197 153 182 160 210 127 202 426 284 375 186 510 589 300 240 287 194 441 155 409 palmitic acid 24391 28802 34605 40962 32170 25232 49660 34158 40462 67097 30929 31657 34468 31999 32409 41147 38453 32817 36590 34072 29412 28195 39239 47725 26962 33854 39231 34220 26321 34924 29569 27056 32695 28114 47424 42036 48455 34081 38761 36905 45494 33844 31193 44783 31133 34085 43381 oxoproline 76451 65422 63780 92811 100964 74991 87579 92314 73265 76085 121417 92228 90328 90079 85302 173338 110681 97291 94632 81285 99833 52113 88020 80401 66716 73929 84007 85672 67703 105117 114971 106646 74700 69954 76508 79743 98641 100289 100595 110637 88705 90005 82978 95132 80216 106526 92917 oxamic acid 1622 4013 2065 4441 5821 2221 10883 7879 31167 9073 2958 12019 11981 7822 7341 8353 3471 8046 3092 6663 7882 4373 4941 21346 1733 1485 5655 11674 4236 5624 2109 6080 2876 3068 17377 1916 1648 1797 2246 2087 6624 4139 5628 5372 4363 4150 4313 oxalic acid 61728 87990 46714 139218 117553 54614 287614 169417 591273 183414 90980 182249 198019 219227 118584 163863 143108 112190 96231 142954 138776 96332 78676 379849 33342 37484 86567 186960 82699 94735 40539 97374 45497 47595 308086 39208 92654 27303 34276 33619 89371 59262 96332 74794 70538 73134 59999 ornithine 16309 17745 11890 4310 18435 8939 1362 3546 1354 4666 6197 1381 2140 5986 3001 1942 3741 4727 5184 5920 1702 6842 14503 1876 11318 11048 6755 1585 3848 7177 3179 3516 13284 12389 1149 23848 2058 7633 15191 7551 3339 2438 7097 5008 5260 3129 6532 oleic acid 1366 1120 279 2421 1738 900 2958 1893 3067 2432 1253 2127 1680 3462 2155 4728 2365 1106 2021 2156 2071 1660 1975 1726 1004 3040 1624 1516 1016 1617 1540 987 1250 1131 744 4315 2401 2125 4343 3576 2064 1350 1962 3728 2537 2376 2582 octanol NIST 1261 954 1524 1230 1537 1080 2047 1278 1495 2292 1573 1303 1325 1370 895 1377 1476 634 1600 1493 1349 1387 1652 1534 1050 1475 1406 1521 1360 1220 1505 1417 845 1227 1493 1261 2100 1499 1698 1648 1282 1145 1536 1486 1151 1460 1657 nicotinic acid 4121 5997 3812 9999 8750 3960 25969 10067 48048 11404 499 13605 16694 3008 10784 8042 12658 8254 4063 10115 10591 5762 3232 29652 1479 1846 7488 16115 6694 8971 2325 11385 3469 3074 22638 3608 5017 679 2771 2879 1465 4075 8285 7227 6637 5090 5591 myristic acid 711 66 780 542 1610 756 457 929 1163 2298 1271 958 821 493 988 2424 1182 777 1113 1335 1679 696 885 794 960 972 1232 904 979 987 815 880 844 573 1400 1404 1740 868 985 1522 1292 951 916 1151 509 986 1401 myo-inositol 16012 10010 10117 17166 15224 13580 17814 14566 22812 8967 14138 16489 11725 24819 14934 39301 10237 13646 9307 12049 17362 9594 12267 21459 12832 9221 14623 14425 12427 16545 16901 19444 10156 8963 12667 8441 27908 13222 10913 13780 10739 17828 11936 16636 13469 22507 12941 methionine 9338 9754 2919 4319 8978 8087 748 3673 566 3874 5498 1321 2195 6269 2706 2421 4671 2630 3960 4572 3326 5432 5706 874 5075 6274 2434 1456 4277 4730 5642 4637 8203 7266 941 6981 3980 7579 5923 6135 2177 2651 4752 1741 4505 3746 2451 methanolphosphate 291 685 896 696 940 672 694 831 644 1471 656 782 740 615 765 791 521 707 1066 1035 723 1130 1535 892 1095 1128 874 1370 866 1166 576 673 1954 1348 749 543 3732 2705 1253 1178 1454 1186 960 1746 425 1174 1204 mannose 17913 20243 24395 25637 18302 16441 29356 24547 14720 14371 19443 25927 29904 15827 30492 23768 26137 24450 35871 29582 28433 26794 22052 28879 21661 30003 28360 30594 24202 24889 22654 20386 19499 16899 32649 24423 23865 24606 25962 40032 31872 24838 22400 32034 32416 27778 25735 malic acid 2780 1557 2888 3484 2138 1994 6258 5676 3989 4248 5019 3193 2753 7536 2345 5658 3041 3159 2991 1808 3084 2119 4006 1925 1705 2887 2165 1996 2439 2524 3223 2737 3023 2281 3943 3244 2806 2237 3661 3295 2256 3056 3022 2039 2076 3227 3442 lysine 32808 66680 32686 17395 36181 32878 4627 17502 466 21765 22200 2997 16956 10908 19049 9699 17831 26269 28301 23284 18046 22461 24225 991 24864 21823 26640 7965 37726 25310 40729 41223 72626 62677 786 29446 21638 38814 35883 37433 23897 26268 33679 20375 30626 20214 24915 linoleic acid 872 666 806 948 838 421 744 952 1026 1348 125 426 713 551 953 498 556 716 1467 1054 482 774 1315 928 553 1715 696 894 639 396 901 513 570 927 1673 2023 1364 416 1582 1186 1211 858 867 1282 817 760 1345 leucine 91449 83761 68135 44781 76330 74856 18606 68808 10247 32049 80232 31109 42224 57200 41996 39255 31556 47662 26779 55971 42711 61981 54786 24930 54460 57702 53470 37588 60800 67467 77429 74834 82543 82840 15360 73589 48469 59781 45700 49174 56523 59862 56162 48488 57944 57662 52747 lauric acid 6849 26080 1491 23258 26241 11239 25178 22134 6924 41730 19259 14305 5546 8750 11389 36894 6729 15672 29565 22343 31614 2025 13955 15334 16044 7717 13966 13816 12419 7370 9558 9341 11033 21844 11840 19587 38633 6531 15387 18625 16696 9794 16202 35360 4125 7146 22996 lactic acid 428704 358230 452543 320135 351677 405424 47047 395727 209949 167250 419094 299457 349698 354596 396458 250789 378182 424710 281637 290774 320831 480399 491709 181310 613129 388672 307645 335376 487356 270624 388591 345057 354488 321225 364720 331431 234814 346514 342339 383862 267824 394162 357148 115710 310341 265818 305809 isothreonic acid 412 477 440 477 498 342 660 537 418 441 394 442 431 434 110 577 448 476 597 541 382 361 472 623 454 410 521 539 439 558 554 483 350 324 724 549 541 636 548 748 707 655 472 707 515 603 596 isoribose 74 89 160 774 151 52 993 407 1048 816 141 688 317 118 482 615 488 563 295 252 413 103 182 977 68 91 481 783 191 450 66 374 97 141 629 83 160 95 127 128 369 224 302 400 211 180 426 isoleucine 52430 53418 39875 33859 45677 50531 15891 48033 8811 26536 48160 20016 28644 34195 26510 25435 20042 32543 23753 34110 28381 37244 33959 17788 35737 38946 33439 27580 40362 40366 48513 42804 51483 54642 10252 46780 28705 40865 20747 30937 35029 34145 34070 31696 38321 34307 37550 isohexonic acid 285 187 200 377 403 243 516 275 67 266 240 182 364 892 414 374 308 181 320 433 230 328 259 1605 217 241 404 468 276 370 209 298 304 172 530 285 370 258 272 292 222 271 276 442 386 402 275 isocitric acid 1760 1690 2008 2907 1336 2136 3788 2093 1643 2792 2871 2377 2159 2135 1639 2208 3162 956 1407 1550 2170 1658 2602 1594 1648 2347 1834 2249 1653 2279 1807 1677 1417 1421 3092 2154 1890 1693 1728 2953 2052 2500 2143 2236 1729 2572 2269 inosine-5'-monophosphate 4245 470 621 817 2545 1354 2439 1761 4605 1024 3282 2062 1166 20728 1002 9551 594 2765 813 1450 1606 591 1339 2056 948 339 1259 1325 1329 2727 2541 1300 784 692 910 237 4119 2333 1308 1228 1278 2716 1446 1537 1690 3844 934 indole-3-lactate 830 858 698 1375 892 800 1109 856 324 1285 1216 631 701 477 670 1036 1224 704 1649 797 930 758 865 393 485 907 504 436 487 486 556 501 655 739 497 604 681 660 750 1658 710 591 426 1041 679 647 436 hydroxylamine 10940 36540 17015 60830 18038 16297 87055 35611 33898 77947 17488 42153 58312 8557 53722 44710 50930 51978 39195 25488 35081 21803 49545 61850 12763 29303 59375 57014 43822 45708 20337 62240 31189 39152 49474 18725 42056 22630 45728 47070 89420 42244 51575 58532 43072 37821 58991 hydroxycarbamate NIST 8066 22481 10774 42665 24735 7739 56555 38180 49934 64034 9164 41090 41295 14717 34092 39011 34287 29992 18079 18231 29670 12856 29990 59647 6202 10281 35230 36007 21157 34575 7121 35055 11564 14471 55075 10575 16316 8250 16657 17591 38857 20457 30000 30846 21162 21339 27648 hippuric acid 22406 16771 13146 6380 15935 14118 1309 4476 252 11812 9985 20230 15717 863 15517 12020 6299 18509 7351 20387 19643 14033 9869 13254 14795 3124 14817 18174 14025 15806 18685 13953 13852 7684 7021 8917 18077 20609 5694 6382 18016 19320 13702 16625 16253 28253 14530 hexuronic acid 827 1568 1271 1770 1515 1469 2364 1809 737 1138 2142 1486 1686 885 2240 391 2046 2196 1063 2061 1955 727 1495 1262 1232 1249 1725 342 1745 1663 1529 1688 1370 1291 1937 689 1399 938 1411 2335 664 1872 722 1698 1953 1377 1830 hexadecane 2771 2309 3546 2566 2596 1402 12444 2246 4274 15205 7125 2459 3745 3369 1705 3926 5821 1822 3617 2640 5430 2234 7963 2387 3342 5304 4932 2517 2440 4749 7331 3482 3970 5286 2385 5172 10128 1963 2754 6046 5075 2971 2514 3999 3941 4748 2125 heptadecanoic acid 1218 1413 1978 1938 1418 1164 1883 2176 2427 2506 1650 1549 1334 1305 1983 2302 2249 1577 1971 1724 1529 1307 1721 2545 1295 1511 2294 1695 1387 2182 1668 1245 1712 1767 2206 2206 1892 1501 2180 2003 2337 1684 1756 1956 1685 1768 1723 glycolic acid 2088 3434 3017 3935 3459 2171 3616 3087 1357 3170 3115 656 3630 2571 3743 3443 2789 3151 3519 3646 2918 1676 3156 3193 2515 3729 2077 2311 2616 2311 2764 3241 2366 3138 3462 1770 2806 1798 3885 3549 2250 2392 2568 2374 3178 2846 3057 glycine 75621 47578 71966 69468 35691 81237 63933 39884 20855 87071 90548 48989 39733 57393 42500 44448 75159 56237 95405 46897 63342 68631 60894 27326 66577 65295 44864 46980 52330 69419 30775 56798 55383 40986 39618 59708 94202 86551 84504 85333 60381 51321 51767 50352 45557 74191 49216 glycerol-alpha-phosphate 3701 2205 1707 1851 3183 2621 3747 4119 5452 2538 2710 3045 2723 3143 2803 7730 2392 3441 1691 2537 3265 2162 3397 1796 2524 1994 2913 3615 1482 4218 4115 3713 2147 1629 2186 1820 4071 3837 2592 1831 3057 3704 3229 3915 1915 4037 2935 glycerol 48278 38935 12721 65547 52349 41270 71357 75851 123441 67459 74075 60605 56792 141203 69308 108303 82446 57564 68766 64216 66758 70399 65645 39997 43615 88450 61745 44705 47278 34317 42364 41646 37333 40570 99390 89219 58363 51669 94739 79180 47083 63593 56369 104970 81291 54449 71257 glyceric acid 1472 1567 1399 1812 1351 1174 1539 1433 1000 1048 1271 1338 1407 1207 1324 1514 2263 1311 1519 1278 1274 1069 1430 1226 1056 1380 1327 1701 1537 1831 1618 1190 1155 1198 1415 1458 961 1596 1295 1644 1352 1942 1223 1588 1376 1361 1245 glutamine 51199 60155 44941 5746 42349 37877 1504 6198 2434 7698 26667 1522 3790 11795 11086 4604 5232 9879 38933 18103 10060 29316 28463 2760 44843 49654 19893 1769 25182 18534 30010 27070 45235 39453 1722 70817 27988 57732 66866 44065 17727 25070 30810 14752 33307 37932 27477 glutamic acid 7274 3397 4053 4633 4526 6771 3357 5047 2754 4353 5226 3515 2885 13264 2650 6970 3921 3507 4005 2799 2755 4080 1789 3407 3000 4168 2557 2713 3177 4209 6776 5218 3296 3671 2743 4028 7523 4144 5091 3954 2229 2957 3355 3099 3881 5116 2964 glucose-6-phosphate 289 279 524 639 521 482 729 903 1416 630 582 529 417 1463 502 669 659 437 347 539 559 343 510 741 454 286 514 548 492 558 513 526 385 326 592 371 1378 566 478 476 452 563 747 499 427 936 335 glucose-1-phosphate 1058 841 1086 907 828 1032 1012 1027 882 604 1396 913 904 1743 955 1053 1070 907 1279 1275 489 1143 978 709 1016 998 831 1129 852 760 1378 811 878 704 1094 529 1168 905 546 501 779 670 847 955 973 864 1044 glucose 586682 647703 650392 686030 553785 691699 710485 754244 304157 406242 535061 860262 742268 672539 747991 482626 562217 641331 726681 763504 763415 667851 551432 705341 641064 759222 810799 852644 683406 684178 641935 709345 619219 769938 691117 831996 593734 706688 651654 544889 738090 729777 753747 926368 827426 864261 777357 fumaric acid 1430 940 1405 1118 1199 1030 1338 1708 842 1176 2051 1193 940 2379 972 1836 1717 994 2033 1390 1317 1284 1672 743 959 1521 880 508 1053 897 1742 852 908 979 1270 1033 1305 1101 1419 1389 889 1163 1055 1122 1191 997 1316 fucose 235 200 112 492 319 332 626 549 300 488 308 386 520 325 439 366 521 462 375 568 427 393 510 186 297 347 499 238 351 370 392 295 399 324 556 454 435 633 490 932 428 447 553 668 67 461 415 ethanolamine 5750 7882 5643 19787 7499 5595 17322 6974 6500 12684 11535 6873 7388 6111 8117 8800 16979 8306 11191 6148 6528 5955 13931 7123 5256 15487 8392 7182 8969 7829 6223 8015 5986 5686 13848 5914 7260 7366 16039 14248 8723 8013 7467 8705 8788 8399 7735 erythritol 579 792 623 753 870 637 925 641 565 673 619 755 702 460 652 753 790 658 1064 757 798 605 846 994 358 805 891 1131 784 1039 933 720 728 830 1214 886 906 604 1008 1477 865 764 654 862 1003 1206 987 cysteine 907 795 298 247 842 301 68 488 98 309 83 131 180 1554 299 218 134 127 289 396 178 400 400 71 371 226 114 174 336 346 145 700 624 642 74 1148 566 181 352 112 187 186 316 103 506 268 178 creatinine 12682 1086 7060 208 1437 7039 339 920 291 1496 3192 346 359 8886 705 3252 819 1004 1635 1282 1293 3466 2580 369 9239 2474 1318 472 2279 2546 6559 1328 3924 2722 326 7756 11465 15925 6851 4897 1014 3823 2458 203 2892 8394 2837 citric acid 47895 48693 55956 79269 44924 52976 107724 74244 45318 86526 76399 63194 59187 54719 53023 61070 108018 58134 84878 56027 59512 49926 69103 56169 44758 68818 48107 61777 44497 48791 42983 42947 53674 41399 81545 58243 51120 52490 73913 90695 54786 69494 57815 54177 50957 61959 59100 cholesterol 85408 154632 134976 130776 114120 116965 117897 155012 95225 220385 83233 141758 146846 85195 133381 122613 135639 120758 135184 135416 120923 151799 127450 168022 158133 162214 198729 168735 173656 147634 129333 138396 182383 153730 178417 183633 289057 200617 163876 219901 200126 226417 217497 228956 214769 163153 194025 capric acid 908 1816 434 2049 1583 1294 2018 1710 1403 2727 1491 1279 754 965 1313 1966 1041 984 2027 1701 1670 360 1632 1508 1112 1061 1461 1139 1202 998 1321 1546 1153 1656 1412 381 2528 819 1488 1894 1996 1272 1416 2101 912 1612 1484 benzoic acid 110756 130162 111746 67179 165862 123333 120367 32260 27988 83622 84313 120737 94600 24732 127219 141111 90329 148836 95575 178384 106593 98701 74285 68958 104191 41454 86635 62234 81859 107642 96251 71977 78140 68146 46718 22618 54475 71431 49889 53072 81604 65634 66517 82013 61031 51676 55178 aspartic acid 3815 2421 2195 2157 3152 3513 979 2009 1416 2079 2784 1290 1352 10715 1492 3740 1829 1688 1747 1446 1943 2178 2975 1365 2085 1621 1602 1094 2155 3898 2434 5706 2043 1769 790 2178 5226 2995 2547 1750 1172 1786 1992 1606 2206 3335 1763 asparagine 587 759 552 140 321 416 98 233 346 300 461 102 211 424 128 132 131 100 294 242 112 259 441 166 718 639 187 115 295 193 641 281 199 483 165 708 217 476 676 151 192 217 316 159 285 245 242 arachidonic acid 1214 1436 1453 1695 1358 1083 1326 1522 1456 1811 1050 564 1586 707 1404 1380 1488 1243 1979 1351 1453 1291 1714 1376 869 1736 1603 1764 1313 1371 1288 1192 1146 1280 1825 2793 1749 1738 2281 1433 1570 1476 1785 2765 1630 1446 1646 aminomalonate 2525 3630 1811 7937 6051 2054 9063 5811 9319 7040 2050 4991 6265 4003 4624 9364 5679 3333 4111 3022 6089 2668 5388 8308 1329 2312 4176 4303 3260 6582 2125 4886 1738 3007 8252 926 2656 1780 3452 1557 3753 3345 3938 2824 3509 3152 438 alpha-ketoglutarate 757 770 1102 2058 731 893 4385 1833 1199 977 2157 1347 1020 69 1094 722 2497 874 2605 783 1316 1321 2899 800 737 2432 1134 1135 1258 839 511 1110 1287 1195 3817 1208 404 1181 3016 2402 1369 922 1363 1083 1060 1053 1209 alpha-aminoadipic acid 601 851 498 168 1008 656 92 347 270 237 336 158 97 562 267 198 216 245 223 296 318 468 462 118 886 291 272 146 480 474 292 694 394 631 84 801 567 664 504 492 268 332 493 426 274 354 355 alloxanoic acid NIST 1125 1600 843 2989 2775 673 8988 3073 15884 720 4298 3535 4607 2796 1948 1555 2681 2074 2436 3544 2582 1134 1303 11355 398 831 1205 3960 1361 1105 956 1745 603 547 7637 482 872 467 559 605 1636 833 1562 1202 911 1197 872 allantoic acid 3109 1237 1667 996 2087 1370 566 1051 144 1768 315 679 823 744 914 743 919 834 608 1461 685 1757 1208 524 1441 893 604 736 1232 1228 2784 406 1805 1131 697 3360 1867 2255 4021 2535 1585 1853 1317 1344 2191 2700 1025 alanine 340085 255138 335356 236817 317615 334090 166605 199912 93903 194700 282069 208941 252983 254470 249130 246614 266338 245696 211887 191398 281544 329869 241558 180908 290675 276353 216866 213750 286768 282058 365024 294830 310010 325280 129003 263564 208188 249599 276486 258674 202251 261978 273384 180194 281793 237421 257810 adenosine-5-monophosphate 3641 1782 600 1974 1739 748 1306 1222 2497 1413 1730 2536 1078 1897 1772 4102 1968 797 669 970 1772 664 1005 1156 1016 569 1108 1038 1204 2627 1653 1949 1272 1064 791 1700 2367 1994 2647 351 1656 1578 906 1600 1530 1732 970 6-deoxyglucitol 1710 1869 810 795 943 994 378 865 331 1111 422 827 914 611 708 1131 5341 615 898 850 730 955 940 1145 1350 1322 768 1045 868 981 1431 785 1134 1453 1055 1991 1190 1070 1212 1096 585 1155 649 818 1196 963 1748 3-phosphoglycerate 2810 829 1191 1947 1902 1508 1975 2635 2798 2526 3218 2676 1310 9185 1626 1636 860 2443 902 893 1963 291 1565 2295 194 1049 210 1763 1471 2359 1267 1619 1197 780 877 573 3724 2455 1539 987 943 2382 657 1716 1504 2766 2361 3-hydroxybutyric acid 52263 35786 48092 42511 48089 21814 66530 34513 37541 21343 54857 45472 34537 20435 51424 67291 38630 26440 53655 39624 64424 32127 33118 34715 31997 27844 33089 19971 25200 40748 43975 32043 23493 28204 36368 24804 12087 18554 33980 65915 54846 17994 24896 64975 37661 18289 40443 2-piperidinobenzonitrile NIST 460 894 380 1089 982 459 1719 1686 3410 1417 671 1156 1292 1762 828 1118 510 799 704 713 1122 844 669 2615 266 347 726 1324 750 490 291 536 496 290 1943 322 963 324 430 291 608 523 879 659 663 566 537 2-ketoisocaproic acid 10825 9064 8108 9216 8014 8625 10470 7063 6594 9631 6638 8448 10311 9135 8632 8374 6771 8071 7412 6356 8685 8240 9224 11449 6743 8540 8325 10061 8529 8166 7442 8127 7638 9248 8062 10432 6934 4026 9200 7477 8419 7639 8754 10433 5990 7548 9448 2-hydroxyglutaric acid 292 327 373 592 356 235 673 355 452 508 570 348 293 448 283 406 375 252 532 331 414 351 627 356 269 453 319 366 362 325 191 354 322 307 512 284 287 295 317 318 279 306 273 455 297 340 515 2-aminobutyric acid 9910 5683 7524 6927 10539 5320 5026 3622 2793 6714 5407 4056 5851 6907 6805 5848 6919 6137 8104 5244 7589 6496 6735 3299 3728 4519 3971 2591 3251 4572 5640 4552 4767 4478 4415 6093 2897 2736 7488 6527 3594 2871 5018 5132 4210 3316 4779 2,4-diaminobutyric acid 591 977 354 1780 1487 557 1339 1318 1389 1516 407 666 1155 1891 1613 1746 1195 1576 1047 548 1105 1002 1528 1202 319 601 446 1351 849 953 426 348 873 470 820 887 1103 762 706 656 1539 1272 1117 1198 1250 774 938 1,5-anhydroglucitol 9863 11985 10200 6664 12777 9515 8820 12150 9986 7700 5861 10099 11505 6694 12296 12596 9122 10354 9201 12748 10432 8274 12229 16125 11715 13020 15864 15912 13615 13629 14297 13469 14587 12430 11847 11407 12578 13152 12413 12183 12335 12006 11627 15657 14232 13927 12921 231706 367 890 541 1275 387 745 1004 1449 1444 1236 453 620 1365 369 960 1117 1160 943 752 1172 941 1254 879 340 507 519 1188 1393 925 1187 323 1139 432 550 186 831 922 317 526 391 673 647 987 580 871 863 777 230854 1011 1240 1216 1005 1018 971 636 994 191 821 756 562 960 537 911 662 762 876 1375 858 798 1202 998 639 1228 1565 1192 1147 1045 959 805 824 1156 1405 762 1485 1073 1345 1356 1046 971 1324 651 1341 1369 1372 1489 230607 1138 490 1082 690 320 968 578 911 251 197 382 622 586 1914 551 499 569 447 577 636 861 1389 633 444 1186 411 678 697 670 502 369 483 342 585 799 1320 741 653 297 237 367 497 591 622 729 670 783 229949 2002 2643 1305 2356 3331 226 6177 4459 18132 3590 3058 4315 1411 6179 1057 3891 1919 2369 1429 5202 3128 2296 2097 8185 799 1265 1509 4265 1597 1874 1915 1617 901 1146 6044 1028 2757 1018 742 728 1419 1253 1865 1627 1164 1827 1399 229935 136 640 159 2131 562 203 4666 2190 2755 1894 333 2391 2691 562 1915 1794 891 2383 318 587 1521 298 472 3782 122 137 1654 3926 685 919 178 1432 331 447 1856 148 458 133 146 285 2477 834 759 1596 779 610 1178 228185 1630 2459 2022 2844 2557 1436 3124 2229 3175 4688 3013 2818 2521 1753 2268 2498 2621 1730 2780 2283 1821 1942 2781 2859 1730 2693 2747 2593 2410 2308 2551 2455 2390 2202 2013 2095 2624 2920 3068 2680 3157 1566 2728 2484 1949 3073 2802 226431 2248 1267 3490 1828 1720 3630 1354 941 1340 1560 1366 824 986 1676 688 736 1935 695 1018 1250 640 2236 1402 1123 2932 1251 1414 846 1080 2270 1180 1346 523 961 918 1985 856 577 1426 981 870 1381 1916 1007 1054 1343 1175 224866 682 1333 637 2247 1393 380 4133 2305 6511 2992 1063 2556 3102 1455 1201 1862 1893 1540 815 1639 1583 1072 1434 5123 373 509 974 2583 1229 1072 566 1307 527 676 4576 478 776 382 494 568 1584 710 1002 1113 973 937 1171 223076 20205 24132 21980 53848 40185 19530 94475 58138 187558 68751 29175 46298 70607 48164 46337 66642 48046 46779 32419 46320 51229 29652 32370 124222 14819 15927 35392 71569 31212 19872 12995 41287 16767 19844 102104 10056 27052 16289 24191 23734 36821 27232 35267 32890 25196 33856 27643 220689 1558 1975 783 1284 2076 141 4193 1998 7492 4539 1187 2018 1916 1809 760 488 872 2110 1364 1903 2223 1341 1292 5567 840 528 1202 688 461 1619 746 1226 1290 682 4402 807 1705 808 1759 729 501 1168 1970 1485 1236 1343 1459 215853 770 906 1093 459 1156 789 655 329 938 1029 356 1030 378 682 896 464 640 865 761 765 747 953 1093 1032 942 1058 1435 1280 987 1468 764 1182 1344 1355 722 2002 2020 1846 1909 714 1157 1380 1277 657 1356 1281 711 215645 3013 2342 2433 2379 1536 1850 971 2636 1801 3229 517 2226 2006 3083 1631 3292 1031 2043 2077 1706 1337 2134 2613 2920 2933 1682 2454 2984 1548 1848 1208 813 1003 2225 1844 2511 3306 1909 1203 1232 964 2229 1366 1572 2305 2848 3560 213228 340 888 317 1167 1301 222 2242 1024 5058 1742 548 1790 1999 572 794 1264 1168 881 946 1165 1186 359 828 3386 158 339 756 988 577 739 361 828 354 390 1356 237 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2988 8121 2277 1816 2242 2132 2821 4081 1423 887 2581 1877 1108 2251 1235 4975 4299 1445 1988 1891 1193 2232 3288 2129 1315 1957 3368 5050 2950 1963 2504 2858 2087 1281 2188 6002 3846 3116 2370 3483 1641 2101 2258 1841 3189 2081 2045 2155 2383 1779 1690 1271 2289 1032 1898 524 2328 2101 1550 1729 2673 526 2048 1873 1319 1500 1745 1760 3455 2515 1366 2060 3404 1513 1633 1998 1019 1045 1748 2353 2381 2544 1717 1381 958 1215 2268 1404 2438 1672 1912 3909 2936 7579 11012 10104 11843 9473 7806 12845 8943 9083 18311 10149 9969 10386 7751 9565 10893 7404 9072 11104 10828 9116 10345 11161 12600 7533 10424 10200 10414 9343 10814 9593 9071 9572 9793 11279 8747 13167 11183 12084 10681 11594 8467 11235 9685 9523 11226 11811 2476 27281 31309 8811 7296 34396 6964 7520 12465 6998 14219 6607 6532 9314 38168 6803 6840 6537 4699 8930 10751 7022 8273 19615 11132 6304 6109 6946 6414 6243 8480 4889 10841 5742 8052 10657 19464 6226 5553 13960 7022 3039 2322 15480 5482 8212 9017 6167 1996 1624 3289 1600 1799 4117 1188 2018 2179 4732 2437 1226 3020 5138 1470 2598 2393 2585 1824 2609 3081 2759 1705 1830 5477 894 2358 2047 3544 2242 1699 2888 2279 1455 1728 4961 1935 2355 1186 1337 1073 1694 1721 2117 2399 2365 1984 1924 1981 1416 1903 1490 1783 1645 1484 2348 2156 1913 1831 1196 2083 1481 1689 1698 2241 1989 1721 2355 2181 2000 1544 2524 3900 2918 2673 4115 4040 2997 3203 3366 2818 1512 2727 2146 1545 1809 4688 3019 4237 2064 4050 2945 4296 3225 4022 2661 1941 4861 2775 6365 1215 1786 3655 534 1364 126 2245 1374 641 465 2157 913 1221 1566 1541 2325 1541 1240 4671 3321 261 6118 3725 1054 765 2365 2773 1512 1647 4061 4194 255 6345 4410 3754 5568 2318 1374 2563 3395 1850 3183 4555 3460 1909 599 559 557 699 671 538 215 565 543 1433 619 633 545 514 508 632 658 472 643 669 601 586 644 657 500 592 462 514 567 640 519 511 532 504 557 534 741 501 654 584 865 621 550 512 591 619 638 1878 1780 2374 2338 2666 1912 1646 2775 1812 2089 5202 1965 2071 1936 1782 2001 2095 2292 1519 2242 1945 1389 2152 2011 2894 1688 2085 2255 2318 1413 2618 2033 2282 1671 2075 2458 2173 2491 2213 2425 1852 3070 1615 1888 2027 1560 2414 2816 1875 2230 2074 2216 2661 2316 1956 2431 1504 2413 4038 1994 2168 2459 1735 2368 2651 2251 2105 2626 1832 1343 2627 2220 3087 1946 1854 1555 2718 1914 2121 1861 2326 1851 2217 2935 1451 2882 2245 2315 1175 2704 1651 2222 2451 1927 2526 3416 1872 2521 2985 3016 3858 2575 2514 3278 2059 3049 4695 2282 2759 3333 2025 2510 2935 3476 2726 3393 2915 2228 2734 3132 3745 2180 2820 2403 3079 2397 3103 2449 2465 2040 2554 3144 2150 3130 2772 3398 2857 3717 2148 2955 2540 2219 3482 4117 1725 1064 2264 2787 873 2067 1936 2681 3229 3394 6028 1875 2169 2104 1619 428 1709 1681 2483 1423 1697 2081 2580 2787 2709 2691 1552 2744 3479 1157 2069 2057 1777 2443 2048 4000 2401 4833 2842 1507 2061 3063 1584 1544 2839 1985 1830 3172 1708 1276 1728 2010 1137 1588 1414 833 1361 580 1858 447 1371 1479 659 1359 921 773 1319 737 1329 1102 1492 1068 1341 1541 1310 2013 1620 1961 1815 1519 2215 2584 1905 1130 3216 1803 2476 1977 1557 1775 2529 2051 2751 2484 1545 2753 1704 566 400 1268 907 526 599 1116 851 622 2388 766 683 675 712 629 673 794 452 996 800 527 909 353 836 730 908 489 540 632 1428 272 920 598 616 1691 509 1333 255 921 304 743 507 943 615 776 714 618 1700 1260 1665 1839 1713 1508 1539 2080 1421 1627 2933 1650 1705 1505 1447 812 1920 1985 1522 1645 1748 1652 1435 1191 1917 1379 1555 1751 1752 1709 1875 1427 1672 1160 1599 1232 1591 2148 1498 1635 130 2266 1294 1827 1428 1328 2065 2210 1064 5429 3389 1053 3767 2181 2944 3981 3474 1836 5981 2019 1990 5398 3450 3692 4653 3871 4075 2775 3636 2037 1180 3974 3549 2385 4511 3750 3885 3703 3450 3680 1552 5165 3388 7272 3498 3597 4082 3165 1918 4129 2350 1617 1217 4395 4208 4299 892 2814 5367 745 2412 1199 1006 2706 1160 1042 2180 1649 970 3308 1537 975 1207 3455 1738 1184 1073 1164 3522 1275 1434 926 1936 1954 1437 267 1505 1414 1036 4650 1454 1738 1480 4285 2010 1173 2344 3648 962 1410 1238 1670 1202 6418 816 1047 1240 1216 1005 1018 971 636 1007 191 821 801 562 960 537 911 662 762 876 1181 983 798 1248 998 639 1388 1777 1162 1147 1045 959 1361 824 1156 1449 762 1485 1073 1442 1356 1046 971 1324 1069 1407 1405 1372 1759 657 2535 4569 2738 1652 2101 2020 2922 2039 2957 3562 1740 2989 3807 5127 3806 2573 1739 3304 2384 2837 1749 4398 1663 456 2231 2983 3393 3478 4097 3751 4457 2486 2703 3361 2115 3284 3436 2964 2464 1910 2371 3835 3293 2013 3617 2690 3731 573 2315 4687 3497 3579 3306 2948 2648 4409 2281 4860 1078 4127 3912 2364 3933 3355 2030 3398 2820 3422 3312 3408 3266 4602 3944 4329 5046 1977 4648 4064 2220 3325 5436 1110 4162 7542 8662 6168 1301 3844 2578 5933 2018 6179 7007 5440 5999 490 3030 10117 1046 4879 13888 1231 8122 8435 34778 8355 2284 6447 9356 9795 4140 5459 3523 3198 2800 4361 4327 1891 5486 17893 683 1128 3029 5870 2591 3912 1221 4118 1487 1748 16536 2110 1877 1145 2139 1394 2703 2007 5028 2299 2979 1445 1839 479 8483 6170 8645 12798 14212 11784 12143 7253 1726 17562 593 4496 8936 11399 8109 11621 15236 10561 15421 13385 13358 11774 12039 4331 7191 11385 9375 9770 8036 9797 11249 7758 21436 13548 5321 6242 14461 7747 495 9504 9367 8775 15990 8039 10595 13161 12608 473 669 1205 480 3984 1307 679 1963 2786 7487 3723 1170 2797 1328 739 2092 2502 2568 2227 811 1066 1686 648 1542 5133 509 507 887 3440 1094 1138 716 2153 952 1114 4587 539 852 528 670 577 1366 1090 1400 1161 1041 896 1312 462 846 641 500 1737 902 571 2516 1457 3806 1315 503 1589 1639 1424 1237 2089 1127 1219 499 581 912 669 995 3161 508 251 970 1445 807 1230 394 1098 518 585 2011 459 780 539 733 656 1085 789 972 919 773 911 896 448 699 1624 412 1684 2069 477 2911 1357 6462 1753 1088 2430 3962 749 738 2362 2026 1410 710 647 1496 581 1066 6124 292 411 1364 2623 1032 1500 521 1568 437 521 5155 499 436 262 476 569 1496 1000 1142 1274 986 869 879 307 22748 28251 30416 20194 22903 27352 6723 17389 600 23225 19184 7287 13969 8167 16499 6476 16647 21310 21807 16278 12575 19104 16049 1777 22292 26360 23931 13420 32075 23139 36207 24970 30338 33015 1826 16254 21454 27354 23977 36596 18085 24050 28178 15406 21945 20000 27707 299 871 770 2054 1856 669 2415 348 811 155 1176 2239 682 864 599 803 810 1004 1207 1689 918 1224 2188 905 376 1861 2636 960 820 1342 1252 2248 1319 1995 2368 361 953 1890 2748 1269 2456 968 1337 1324 775 1193 1448 1363 137 47589 55842 54683 58989 48020 43133 65455 50494 49472 90516 50248 44095 52902 45976 47357 53002 54616 46647 62576 50413 48157 55244 55209 58206 39897 52226 52378 51107 45691 49844 50789 49507 48336 45828 58988 49835 69309 50579 58743 48148 57129 43084 56343 49146 45073 58386 55658 134 827 2487 1544 741 601 752 681 872 568 3025 541 803 414 612 452 208 633 764 1324 1499 648 720 732 495 9809 984 1286 561 342 887 722 1768 761 2641 344 1462 1346 1051 420 1762 995 503 1020 633 459 1298 975 98 2229 3539 2907 3294 2691 2220 2800 3175 2277 4586 1688 1776 2895 1787 2406 2702 635 1498 2797 2796 2162 2866 1522 3122 3209 1557 2581 2884 3552 2590 3024 1694 2985 3051 2336 2553 4063 2561 2551 3508 1265 3307 3266 2709 4106 2043 2931 91 3260 6400 3188 8812 4627 2384 12847 7386 11609 9270 3436 8265 10956 5558 8120 4069 5302 6476 4599 3988 5575 3573 5081 8796 2573 3288 5883 8749 5092 5549 2863 6589 2702 4022 12645 3548 3203 3458 3307 3226 8644 4881 3937 5977 5252 3254 5484 62 3850 8944 5549 8169 7761 5060 8648 7694 8742 13271 7506 7159 8025 5257 7058 5268 8085 5732 6722 7595 7401 5497 8349 8499 4555 8678 6810 7804 6678 7242 6676 7005 6730 7747 8813 5746 11020 8080 8735 7192 8927 6049 7602 7570 6569 8950 10028 54 5926 7690 7830 9656 6701 6847 7722 8508 5238 11706 5658 3952 9385 4618 9923 8319 8723 8597 5145 7373 7533 9257 6771 9911 6902 10874 13009 11087 10178 9029 9285 8026 11257 8003 11320 12640 17487 13888 13905 11931 14356 9130 4784 14163 14096 9456 12273 47 4635 7803 5153 8226 7258 4357 8595 6736 6887 11082 6382 6604 7604 4980 4857 6961 8167 6699 7421 6561 6698 5560 7641 8746 4071 6602 7280 7146 6677 6741 5926 6717 5995 6158 7946 5315 9333 7042 7359 6079 8059 5797 6500 6715 6319 7924 8208 39 4684 4122 5548 6077 6164 5509 7162 4602 6379 10483 5320 4094 5876 5245 5424 5680 5730 5157 5354 4161 5545 4930 3372 5394 4369 3742 5353 1892 5457 5723 5077 4192 5966 5057 5879 5299 6019 5398 6830 5841 5491 3490 4340 5513 4918 5235 5320 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name PubChem KEGG InChI Key ret.index quant mz BB id mass spec valine 6287 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N 313502 144 3 85:2124.0 86:7630.0 87:1944.0 88:1239.0 89:198.0 90:140.0 92:81.0 94:103.0 95:66.0 96:941.0 97:782.0 98:2720.0 99:1558.0 100:41058.0 101:6555.0 102:3952.0 103:6374.0 104:899.0 105:633.0 110:1390.0 111:263.0 112:2218.0 113:1055.0 114:6510.0 115:2943.0 116:1153.0 117:4102.0 118:1273.0 119:1387.0 120:34.0 121:95.0 122:89.0 123:66.0 124:112.0 125:82.0 126:230.0 128:5308.0 129:3668.0 130:4722.0 131:5210.0 132:8091.0 133:9781.0 134:1607.0 135:73.0 139:40.0 140:117.0 141:133.0 142:2087.0 143:1279.0 144:224917.0 145:29590.0 146:11099.0 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196:696.0 197:1515.0 198:2032.0 199:4849.0 200:1326.0 201:699.0 202:392.0 203:199.0 204:1169.0 205:831.0 206:379.0 207:422.0 208:493.0 209:667.0 210:785.0 211:1008.0 212:562.0 213:1183.0 214:534.0 215:935.0 216:506.0 218:635.0 219:312.0 220:298.0 221:442.0 222:692.0 223:383.0 224:1668.0 225:1073.0 226:783.0 227:519.0 228:319.0 229:470.0 230:592.0 231:521.0 232:696.0 233:261.0 234:241.0 235:160.0 236:399.0 237:302.0 238:1096.0 239:575.0 240:1070.0 241:589.0 242:683.0 243:360.0 244:220.0 245:1572.0 246:539.0 247:268.0 248:204.0 249:146.0 250:240.0 251:739.0 252:1954.0 253:1123.0 254:1014.0 255:528.0 256:524.0 257:308.0 258:179.0 259:141.0 260:134.0 261:36.0 262:75.0 263:133.0 264:192.0 265:402.0 266:587.0 267:1204.0 268:926.0 269:568.0 270:324.0 271:97.0 272:97.0 273:100.0 274:69.0 275:27.0 276:74.0 277:373.0 278:204.0 279:1370.0 280:588.0 281:843.0 282:410.0 283:332.0 284:649.0 285:231.0 286:263.0 287:111.0 288:40.0 289:91.0 290:76.0 291:42.0 292:342.0 293:1364.0 294:1902.0 295:1781.0 296:809.0 297:446.0 298:485.0 299:317.0 300:144.0 301:98.0 302:35.0 303:56.0 304:23.0 307:103.0 308:1134.0 309:861.0 310:1130.0 311:871.0 312:663.0 313:346.0 314:356.0 315:134.0 316:89.0 317:69.0 319:30.0 320:39.0 321:81.0 322:80.0 323:306.0 324:829.0 325:1263.0 326:3566.0 327:1612.0 328:1777.0 329:563.0 330:249.0 331:148.0 332:73.0 333:78.0 334:54.0 335:108.0 336:78.0 337:331.0 338:240.0 339:586.0 340:600.0 341:1055.0 342:560.0 343:277.0 344:116.0 345:35.0 346:4.0 347:14.0 348:47.0 349:73.0 350:231.0 351:1717.0 352:1401.0 353:7295.0 354:2935.0 355:1352.0 356:376.0 357:187.0 358:63.0 359:49.0 360:42.0 361:130.0 362:44.0 363:106.0 364:126.0 365:612.0 366:2274.0 367:13854.0 368:9210.0 369:5207.0 370:2051.0 371:746.0 372:229.0 373:208.0 374:263.0 375:220.0 376:249.0 377:232.0 378:254.0 379:135.0 380:130.0 381:1444.0 382:19198.0 383:10408.0 384:5780.0 385:1930.0 386:618.0 387:192.0 388:72.0 389:19.0 390:52.0 391:41.0 392:47.0 394:67.0 395:8.0 397:140.0 398:101.0 399:195.0 400:201.0 401:123.0 402:91.0 403:123.0 404:85.0 405:52.0 406:118.0 407:58.0 408:99.0 409:111.0 410:57.0 411:324.0 412:234.0 413:272.0 414:309.0 415:278.0 416:205.0 417:127.0 418:77.0 419:59.0 420:80.0 421:73.0 422:71.0 423:58.0 424:176.0 425:850.0 426:636.0 427:374.0 428:199.0 429:132.0 430:64.0 431:16.0 432:88.0 434:55.0 435:42.0 436:77.0 437:100.0 438:226.0 439:578.0 440:6515.0 441:50014.0 442:28812.0 443:14470.0 444:4723.0 445:1373.0 446:504.0 447:306.0 448:265.0 449:275.0 450:324.0 451:290.0 452:337.0 453:246.0 454:623.0 455:6840.0 456:37602.0 457:20048.0 458:9669.0 459:3246.0 460:997.0 461:251.0 462:73.0 463:33.0 464:38.0 465:35.0 466:44.0 467:7.0 478:3.0 482:18.0 483:3.0 499:8.0 urea 1176 C00086 XSQUKJJJFZCRTK-UHFFFAOYSA-N 329351 189 145496 85:26969.0 86:19557.0 87:47732.0 88:7879.0 89:4417.0 90:6104.0 96:5422.0 97:6640.0 98:7305.0 99:249318.0 100:117208.0 101:34638.0 102:16748.0 103:4447.0 104:3511.0 105:5403.0 106:731.0 111:17086.0 112:4517.0 113:13173.0 114:22944.0 115:22710.0 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pyruvic acid 1060 C00022 LCTONWCANYUPML-UHFFFAOYSA-N 211003 174 66 85:630.0 86:204.0 89:7216.0 90:673.0 91:371.0 92:530.0 93:30031.0 94:2061.0 95:11219.0 96:1648.0 97:859.0 98:280.0 99:3052.0 100:1713.0 101:1946.0 103:6049.0 104:661.0 105:194.0 108:69.0 109:190.0 113:98.0 114:299.0 115:3337.0 116:419.0 120:34.0 121:249.0 122:97.0 123:32537.0 124:2424.0 125:11002.0 126:932.0 140:64.0 141:56.0 145:163.0 158:558.0 159:315.0 161:150.0 163:309.0 164:86.0 165:1647.0 166:224.0 167:559.0 168:98.0 170:51.0 172:72.0 174:7353.0 175:1155.0 176:404.0 177:562.0 178:115.0 179:139.0 180:57.0 184:368.0 189:584.0 193:509.0 194:71.0 201:43.0 203:98.0 205:97.0 207:14587.0 208:2776.0 209:1598.0 210:246.0 211:13.0 221:104.0 222:29.0 223:23.0 230:36.0 240:34.0 242:30.0 247:211.0 248:91.0 249:72.0 251:41.0 256:33.0 263:119.0 265:88.0 279:220.0 280:108.0 281:85.0 282:22.0 294:32.0 295:1193.0 296:416.0 297:243.0 311:34.0 349:54.0 395:23.0 412:47.0 416:31.0 435:33.0 439:45.0 440:12.0 447:29.0 465:48.0 471:18.0 475:30.0 477:28.0 480:22.0 484:61.0 496:50.0 498:29.0 pyrophosphate 1023 C00013 XPPKVPWEQAFLFU-UHFFFAOYSA-N 327517 110 88181 85:59.0 86:424.0 88:3996.0 89:1099.0 90:521.0 91:2992.0 92:542.0 93:556.0 94:176.0 95:7.0 98:486.0 99:22.0 100:644.0 101:127.0 102:321.0 103:699.0 104:316.0 105:878.0 106:720.0 107:2656.0 108:521.0 109:1698.0 110:90323.0 111:3584.0 113:74.0 114:44.0 115:1098.0 116:32.0 117:291.0 118:249.0 119:1334.0 120:399.0 121:1855.0 122:318.0 123:1116.0 124:21.0 125:322.0 131:709.0 132:202.0 133:5324.0 134:2658.0 135:4880.0 136:799.0 137:6154.0 138:647.0 139:743.0 140:282.0 141:256.0 142:44.0 143:64.0 147:2214.0 148:31.0 149:472.0 150:244.0 151:1513.0 152:174.0 153:243.0 154:62.0 155:329.0 157:30.0 159:1066.0 160:155.0 161:169.0 162:4.0 163:771.0 164:234.0 165:333.0 166:81.0 167:269.0 168:44.0 169:254.0 170:38.0 172:207.0 174:69.0 175:10.0 177:129.0 178:92.0 179:199.0 180:5.0 181:909.0 182:162.0 183:227.0 184:488.0 185:162.0 186:52.0 187:46.0 188:12.0 189:7.0 190:6.0 193:35.0 194:661.0 195:1742.0 196:252.0 197:324.0 198:48.0 199:289.0 200:6.0 201:26.0 209:486.0 210:432.0 211:5501.0 212:852.0 213:510.0 214:47.0 215:118.0 216:562.0 217:55.0 218:16.0 220:23.0 223:9.0 224:36.0 225:2749.0 226:562.0 227:3063.0 228:664.0 229:897.0 230:167.0 231:96.0 236:19.0 238:471.0 239:108.0 240:249.0 241:6516.0 242:1162.0 243:900.0 244:222.0 245:33.0 246:18.0 248:20.0 250:7.0 254:745.0 255:195.0 256:884.0 257:163.0 258:87.0 260:3.0 261:4.0 263:3.0 266:33.0 276:17.0 282:591.0 283:33.0 288:5.0 299:3.0 305:8.0 315:2.0 331:60.0 332:16.0 335:193.0 336:7556.0 337:1641.0 338:803.0 339:121.0 347:6.0 351:317.0 352:85.0 353:19.0 374:3.0 398:4.0 401:6.0 403:11.0 410:12.0 414:12.0 438:8.0 452:5.0 457:2.0 460:2.0 470:8.0 478:3.0 481:1.0 488:4.0 pseudo uridine 15047 C02067 PTJWIQPHWPFNBW-GBNDHIKLSA-N 813899 217 1688 86:237.0 88:11.0 89:59.0 98:89.0 99:253.0 100:1259.0 101:467.0 102:246.0 103:1528.0 104:31.0 105:44.0 106:207.0 107:166.0 109:7.0 110:112.0 111:375.0 113:146.0 114:80.0 115:64.0 116:328.0 117:474.0 118:55.0 122:3.0 124:1.0 125:164.0 127:342.0 128:214.0 129:1201.0 130:286.0 131:481.0 132:107.0 133:1244.0 134:252.0 136:17.0 137:5.0 140:118.0 141:89.0 142:644.0 143:887.0 144:172.0 145:62.0 147:4539.0 148:445.0 149:337.0 150:116.0 151:2.0 154:38.0 155:24.0 157:175.0 158:206.0 159:110.0 160:40.0 161:40.0 164:26.0 166:61.0 168:25.0 169:17.0 171:22.0 172:115.0 173:30.0 174:800.0 175:136.0 176:8.0 177:65.0 178:6.0 180:1.0 181:7.0 182:1.0 183:6.0 185:91.0 189:243.0 190:16.0 191:131.0 192:29.0 193:107.0 194:34.0 195:53.0 196:10.0 197:1.0 198:16.0 201:467.0 202:66.0 203:3.0 204:120.0 213:11.0 214:36.0 215:679.0 216:135.0 217:14462.0 218:2884.0 219:1244.0 220:165.0 221:79.0 222:23.0 223:5.0 228:1.0 230:434.0 231:113.0 232:18.0 233:3.0 239:74.0 240:30.0 241:38.0 243:3.0 251:47.0 253:18.0 254:44.0 255:82.0 256:3.0 257:7.0 262:17.0 265:47.0 267:239.0 268:17.0 269:572.0 270:83.0 271:29.0 272:1.0 280:32.0 281:81.0 282:61.0 283:191.0 284:39.0 285:39.0 286:16.0 291:38.0 295:4.0 297:21.0 311:58.0 323:17.0 328:25.0 341:13.0 355:312.0 356:157.0 357:1485.0 358:449.0 359:217.0 360:14.0 369:51.0 370:56.0 371:256.0 372:97.0 383:208.0 384:50.0 385:1.0 386:80.0 395:23.0 409:27.0 411:194.0 412:15.0 424:660.0 425:232.0 426:124.0 427:8.0 440:9.0 443:16.0 446:23.0 453:1.0 473:10.0 495:30.0 496:59.0 498:10.0 499:21.0 500:38.0 propane-1,3-diol NIST 10442 C02457 YPFDHNVEDLHUCE-UHFFFAOYSA-N 214380 177 282 85:801.0 86:145.0 87:673.0 99:342.0 100:269.0 101:1134.0 102:390.0 103:1442.0 104:191.0 105:263.0 113:55.0 115:7165.0 116:474.0 119:330.0 129:59.0 130:5199.0 131:1969.0 133:1784.0 135:367.0 145:32.0 147:17505.0 148:2962.0 149:1307.0 150:157.0 151:34.0 163:52.0 164:30.0 176:36.0 177:1417.0 178:147.0 179:81.0 180:21.0 183:38.0 186:23.0 192:22.0 201:32.0 203:21.0 205:278.0 213:45.0 227:17.0 231:24.0 235:29.0 241:30.0 251:33.0 269:24.0 279:50.0 286:13.0 353:13.0 356:13.0 371:32.0 374:26.0 379:17.0 391:22.0 396:18.0 405:19.0 406:20.0 417:18.0 419:22.0 435:15.0 436:24.0 446:13.0 500:20.0 proline 145742 C00148 ONIBWKKTOPOVIA-BYPYZUCNSA-N 364523 142 171970 85:1055.0 86:1908.0 87:916.0 88:634.0 95:165.0 96:356.0 97:345.0 99:1005.0 100:3118.0 101:1393.0 103:251.0 106:185.0 107:211.0 108:134.0 113:1037.0 114:294.0 115:1417.0 118:96.0 121:64.0 126:275.0 128:58.0 131:365.0 133:1875.0 140:1177.0 142:96461.0 143:13706.0 144:4081.0 145:234.0 147:1734.0 148:505.0 155:204.0 170:1119.0 174:120.0 175:34.0 176:111.0 181:141.0 184:74.0 196:36.0 204:70.0 215:33.0 216:2269.0 217:809.0 218:458.0 230:99.0 244:377.0 256:31.0 275:25.0 302:25.0 317:34.0 347:29.0 390:25.0 phosphoenolpyruvate 58114173 C00074 DTBNBXWJWCWCIK-UHFFFAOYSA-N 518184 211 1685 85:722.0 87:475.0 88:135.0 89:540.0 91:470.0 92:190.0 93:453.0 94:75.0 95:114.0 98:478.0 99:505.0 100:235.0 101:256.0 102:52.0 103:1316.0 104:188.0 105:852.0 106:273.0 107:249.0 108:154.0 109:372.0 111:44.0 112:32.0 113:98.0 114:132.0 115:2290.0 116:478.0 117:879.0 118:282.0 119:1600.0 120:274.0 121:1440.0 122:140.0 123:412.0 124:34.0 126:75.0 128:64.0 129:1559.0 130:357.0 131:2281.0 132:277.0 133:13459.0 134:1940.0 135:6709.0 136:843.0 137:2395.0 138:223.0 139:203.0 140:2.0 141:176.0 142:323.0 143:381.0 144:136.0 145:245.0 147:28163.0 148:4670.0 149:2780.0 150:284.0 151:1366.0 152:154.0 153:321.0 154:36.0 155:55.0 156:6.0 157:124.0 158:21.0 159:158.0 160:21.0 161:460.0 162:52.0 163:161.0 164:1.0 165:595.0 166:105.0 167:634.0 168:105.0 169:112.0 170:4.0 171:301.0 172:58.0 173:93.0 176:11.0 177:328.0 178:42.0 179:583.0 180:104.0 181:2743.0 182:393.0 183:1047.0 184:10.0 185:106.0 186:2.0 188:84.0 189:3018.0 190:495.0 191:1767.0 192:343.0 193:1272.0 194:169.0 195:2688.0 196:437.0 197:750.0 198:73.0 199:321.0 200:87.0 201:173.0 202:12.0 203:97.0 204:25.0 205:117.0 206:20.0 207:2539.0 208:451.0 209:747.0 210:1854.0 211:18732.0 212:2828.0 213:2024.0 214:856.0 215:349.0 216:158.0 217:12422.0 218:2369.0 219:1048.0 220:77.0 221:293.0 222:87.0 223:459.0 224:122.0 225:4441.0 226:821.0 227:4392.0 228:650.0 229:406.0 230:26.0 231:29.0 232:14.0 233:14.0 235:3.0 237:215.0 238:832.0 239:197.0 240:103.0 241:43.0 242:115.0 243:3165.0 244:519.0 245:233.0 247:2.0 248:12.0 250:17.0 251:126.0 252:61.0 253:100.0 254:49.0 255:249.0 256:95.0 257:44.0 258:16.0 263:18.0 265:3.0 266:543.0 267:397.0 268:106.0 269:401.0 270:125.0 271:93.0 273:7.0 274:4.0 278:1.0 279:22.0 280:6.0 281:263.0 282:83.0 283:435.0 284:149.0 285:749.0 286:209.0 287:48.0 288:6.0 289:26.0 291:1.0 294:160.0 295:127.0 296:2.0 297:28.0 298:331.0 299:8412.0 300:2369.0 301:1156.0 302:193.0 303:38.0 304:30.0 307:35.0 309:27.0 310:28.0 311:37.0 312:17.0 313:79.0 314:411.0 315:521.0 316:183.0 317:64.0 318:45.0 321:20.0 323:11.0 325:59.0 326:3.0 327:2.0 328:307.0 329:84.0 330:16.0 334:8.0 338:1.0 339:21.0 354:14.0 361:18.0 368:231.0 369:10159.0 370:2897.0 371:1514.0 372:228.0 373:58.0 375:9.0 376:12.0 377:14.0 378:11.0 379:39.0 383:63.0 384:639.0 385:199.0 386:58.0 392:19.0 397:1.0 402:1.0 407:25.0 410:20.0 411:11.0 414:1.0 417:9.0 418:2.0 419:6.0 425:9.0 426:9.0 430:10.0 432:5.0 433:4.0 436:1.0 439:18.0 441:23.0 442:12.0 443:15.0 444:2.0 445:10.0 447:25.0 448:1.0 451:8.0 453:5.0 465:19.0 467:6.0 468:38.0 469:18.0 471:16.0 474:1.0 475:3.0 476:12.0 477:15.0 479:16.0 482:1.0 485:6.0 493:16.0 500:13.0 phosphate 1004 C00009 NBIIXXVUZAFLBC-UHFFFAOYSA-N 345365 314 4 85:2157.0 86:4845.0 87:5305.0 88:1544.0 89:6178.0 90:913.0 91:5486.0 92:639.0 93:1090.0 94:256.0 95:178.0 96:901.0 97:221.0 98:1216.0 99:626.0 100:3524.0 103:17906.0 104:4250.0 105:12326.0 106:1911.0 107:7514.0 108:751.0 109:2429.0 110:239.0 112:225.0 113:1044.0 114:607.0 115:23611.0 116:3246.0 117:2166.0 118:1082.0 119:15220.0 120:2183.0 121:11456.0 122:1330.0 123:5152.0 124:478.0 125:397.0 126:608.0 130:541.0 131:11922.0 132:2542.0 133:82619.0 134:12079.0 135:30184.0 136:3182.0 137:17801.0 138:1549.0 139:1516.0 140:106.0 141:38.0 143:303.0 144:110.0 145:852.0 146:352.0 147:11829.0 148:2149.0 149:2002.0 150:962.0 151:12734.0 152:1341.0 153:2065.0 154:229.0 155:225.0 157:186.0 161:725.0 162:345.0 163:2689.0 164:611.0 165:6169.0 166:1281.0 167:5995.0 168:802.0 169:702.0 170:270.0 171:601.0 172:427.0 173:309.0 174:8375.0 175:1438.0 176:1170.0 177:3097.0 178:1271.0 179:3751.0 180:1142.0 181:17093.0 182:2582.0 183:6047.0 184:1278.0 185:815.0 186:332.0 187:214.0 188:347.0 189:5568.0 190:1226.0 191:21424.0 192:4536.0 193:26195.0 194:4803.0 195:6376.0 196:1216.0 197:1848.0 198:512.0 199:299.0 200:318.0 201:67.0 202:241.0 203:104.0 206:258.0 207:22356.0 208:4669.0 209:3774.0 210:1226.0 211:53568.0 212:8122.0 213:3966.0 214:536.0 215:251.0 216:68.0 221:1996.0 222:436.0 223:582.0 224:176.0 225:12691.0 226:2134.0 227:3444.0 228:478.0 229:232.0 230:91.0 233:94.0 235:47.0 237:160.0 238:106.0 239:393.0 240:107.0 241:154.0 242:18.0 243:76.0 244:60.0 248:39.0 249:62.0 250:82.0 251:135.0 252:114.0 253:953.0 254:289.0 255:766.0 256:327.0 257:133.0 258:64.0 261:72.0 263:51.0 266:12.0 267:931.0 268:405.0 269:1724.0 270:392.0 271:338.0 272:124.0 273:86.0 274:51.0 275:104.0 279:10.0 281:20.0 282:213.0 283:13073.0 284:3709.0 285:2127.0 286:429.0 287:69.0 288:68.0 290:87.0 291:16.0 292:60.0 294:88.0 296:13.0 297:172.0 298:3530.0 299:194352.0 300:49418.0 301:26327.0 302:4432.0 303:1082.0 304:228.0 305:87.0 306:177.0 307:170.0 308:128.0 309:164.0 310:108.0 311:123.0 312:74.0 313:765.0 314:25498.0 315:6708.0 316:3215.0 317:575.0 318:83.0 323:28.0 338:46.0 341:66.0 343:26.0 350:26.0 354:47.0 358:95.0 360:89.0 361:46.0 363:33.0 364:27.0 372:92.0 374:78.0 375:97.0 377:18.0 380:30.0 382:39.0 386:28.0 387:35.0 392:36.0 394:38.0 398:32.0 414:36.0 416:26.0 418:25.0 421:47.0 423:39.0 426:18.0 444:39.0 447:43.0 449:37.0 451:28.0 455:23.0 457:16.0 461:39.0 469:37.0 472:26.0 477:6.0 483:38.0 487:24.0 489:50.0 491:50.0 492:51.0 493:66.0 497:45.0 499:49.0 500:21.0 phenylalanine 6140 C00079 COLNVLDHVKWLRT-QMMMGPOBSA-N 537804 218 33 85:116.0 86:960.0 87:386.0 88:130.0 89:524.0 90:333.0 91:7394.0 92:957.0 93:245.0 95:80.0 97:48.0 98:130.0 99:52.0 100:9746.0 101:1177.0 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301:35.0 308:20.0 310:28.0 311:13.0 313:29.0 314:18.0 315:27.0 317:24.0 320:28.0 324:23.0 326:26.0 329:14.0 331:30.0 334:43.0 336:14.0 337:20.0 339:24.0 341:15.0 343:21.0 346:21.0 351:14.0 352:22.0 362:20.0 363:27.0 364:29.0 366:13.0 367:28.0 369:16.0 374:14.0 375:32.0 378:28.0 380:21.0 382:28.0 385:20.0 386:35.0 389:14.0 390:25.0 392:18.0 393:22.0 394:14.0 402:32.0 403:23.0 404:21.0 406:22.0 407:27.0 411:38.0 413:23.0 414:18.0 416:15.0 418:23.0 419:43.0 420:23.0 421:23.0 422:19.0 423:21.0 424:35.0 425:43.0 426:20.0 427:43.0 429:31.0 434:15.0 436:37.0 437:24.0 438:20.0 440:36.0 443:18.0 447:36.0 450:19.0 451:21.0 452:13.0 469:19.0 479:21.0 481:25.0 499:12.0 pentobarbital NIST 4737 C07422 WEXRUCMBJFQVBZ-UHFFFAOYSA-N 605665 141 119028 85:603.0 87:107.0 93:347.0 94:664.0 95:456.0 96:374.0 97:1338.0 98:2859.0 99:174.0 107:129.0 109:179.0 112:1315.0 118:63.0 120:42.0 122:49.0 123:185.0 127:38.0 128:108.0 137:37.0 141:20330.0 142:1259.0 143:184.0 148:144.0 151:72.0 155:1702.0 156:18693.0 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481:9.0 485:5.0 491:5.0 496:10.0 499:13.0 3-hydroxybutyric acid 92135 C01089 WHBMMWSBFZVSSR-GSVOUGTGSA-N 278632 191 145501 85:131.0 87:1473.0 88:6305.0 89:1090.0 90:120.0 91:68.0 95:57.0 96:101.0 98:187.0 99:1246.0 100:1071.0 101:2671.0 102:480.0 105:239.0 112:38.0 113:234.0 115:3134.0 116:423.0 117:29724.0 118:3054.0 119:1586.0 121:72.0 125:44.0 128:13.0 129:229.0 130:4368.0 131:1815.0 132:261.0 133:5879.0 134:969.0 135:540.0 139:28.0 141:46.0 144:210.0 146:140.0 147:40360.0 148:7485.0 149:5505.0 150:460.0 151:191.0 157:184.0 158:83.0 159:121.0 160:20.0 162:28.0 164:53.0 169:16.0 175:109.0 176:62.0 181:25.0 182:37.0 183:21.0 184:174.0 185:51.0 187:19.0 189:1140.0 190:116.0 191:11389.0 192:2259.0 193:1024.0 194:123.0 195:53.0 196:35.0 197:13.0 202:20.0 203:62.0 204:835.0 205:107.0 206:112.0 211:31.0 212:25.0 224:10.0 226:17.0 228:18.0 231:126.0 233:2613.0 234:973.0 235:461.0 238:9.0 242:10.0 248:19.0 252:32.0 256:8.0 272:17.0 284:37.0 286:7.0 287:19.0 289:21.0 293:11.0 298:32.0 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136:32.0 139:78.0 142:23.0 143:63.0 146:250.0 152:6.0 155:16.0 156:5187.0 157:567.0 158:244.0 160:193.0 172:5.0 184:145.0 186:19.0 193:138.0 194:17.0 196:7.0 199:12.0 200:21.0 212:32.0 216:2.0 217:39.0 227:20.0 238:3.0 245:22.0 248:4.0 256:7.0 261:1.0 266:5.0 276:6.0 280:19.0 290:2.0 292:24.0 293:27.0 303:4.0 308:6.0 313:16.0 322:11.0 324:18.0 330:2.0 333:7.0 340:25.0 352:20.0 354:8.0 357:2.0 358:17.0 360:19.0 361:21.0 365:3.0 366:21.0 371:12.0 376:1.0 379:8.0 384:2.0 389:5.0 390:11.0 392:21.0 394:6.0 402:36.0 406:1.0 408:38.0 412:7.0 415:14.0 417:24.0 420:1.0 425:8.0 426:6.0 428:4.0 433:17.0 438:13.0 441:14.0 444:3.0 446:2.0 453:6.0 454:2.0 455:26.0 458:19.0 460:13.0 464:17.0 468:8.0 470:53.0 484:1.0 494:8.0 495:10.0 496:5.0 498:3.0 499:12.0 1981 422675 103 1981 87:36.0 94:11.0 99:55.0 101:101.0 102:156.0 103:8936.0 104:810.0 105:257.0 107:9.0 110:127.0 111:11.0 112:49.0 113:29.0 114:67.0 118:68.0 119:49.0 122:8.0 123:22.0 127:6.0 128:8.0 129:1123.0 130:142.0 131:348.0 132:5.0 133:377.0 136:4.0 144:2.0 147:2152.0 148:60.0 149:259.0 150:38.0 151:3.0 156:62.0 161:22.0 162:14.0 175:54.0 176:30.0 177:139.0 182:4.0 183:60.0 184:5.0 185:4.0 186:51.0 187:20.0 189:99.0 190:6.0 193:7.0 195:10.0 203:85.0 210:1.0 213:1.0 218:13.0 219:1243.0 220:346.0 221:111.0 222:30.0 223:24.0 224:28.0 225:2.0 231:21.0 236:26.0 239:228.0 240:10.0 241:16.0 242:17.0 243:3.0 244:12.0 245:13.0 249:1.0 250:19.0 251:4.0 254:90.0 256:40.0 259:41.0 260:2.0 261:12.0 262:2.0 267:4.0 274:13.0 278:31.0 279:16.0 285:7.0 286:5.0 289:10.0 291:8.0 293:32.0 294:8.0 298:10.0 299:82.0 302:3.0 306:13.0 308:2.0 314:14.0 319:16.0 321:77.0 322:30.0 323:19.0 326:3.0 339:2.0 340:13.0 341:16.0 342:36.0 343:4.0 344:8.0 345:13.0 346:29.0 347:7.0 350:30.0 355:9.0 357:22.0 359:5.0 361:5.0 365:2.0 366:14.0 367:14.0 368:23.0 370:1.0 373:150.0 374:35.0 376:29.0 378:4.0 379:16.0 381:3.0 385:7.0 388:2.0 389:48.0 392:27.0 396:11.0 402:1.0 403:6.0 405:18.0 406:4.0 409:5.0 410:11.0 412:17.0 415:8.0 417:10.0 422:12.0 424:1.0 426:7.0 428:8.0 434:2.0 435:27.0 437:21.0 438:5.0 439:16.0 441:13.0 445:3.0 449:34.0 450:1.0 451:5.0 452:3.0 458:27.0 463:5.0 467:13.0 469:7.0 472:14.0 473:19.0 477:39.0 479:6.0 480:19.0 483:34.0 485:2.0 490:5.0 492:16.0 495:24.0 498:21.0 1941 417425 142 1941 90:2.0 91:55.0 97:13.0 100:18.0 101:1.0 107:23.0 110:227.0 111:85.0 112:15.0 114:3.0 119:3.0 126:38.0 128:179.0 130:240.0 134:277.0 140:126.0 141:8.0 142:1246.0 143:135.0 144:21.0 147:243.0 171:228.0 172:13.0 184:116.0 195:4.0 207:6.0 253:15.0 268:92.0 288:4.0 330:2.0 364:7.0 1909 493346 173 1909 88:77.0 89:122.0 92:23.0 95:403.0 96:254.0 97:3633.0 98:221.0 99:916.0 100:61.0 101:111.0 103:55.0 109:653.0 110:62.0 111:997.0 112:131.0 113:315.0 115:671.0 116:184.0 117:2972.0 118:242.0 119:190.0 121:76.0 126:40.0 127:406.0 128:23.0 129:64.0 131:50.0 132:389.0 133:108.0 134:18.0 137:12.0 138:34.0 139:667.0 140:39.0 141:91.0 142:3.0 143:659.0 144:40.0 153:9.0 155:2144.0 156:239.0 157:1032.0 158:103.0 159:1014.0 160:77.0 171:1.0 173:2436.0 174:349.0 175:67.0 184:5.0 185:64.0 186:6.0 197:8.0 201:93.0 211:1.0 213:470.0 214:41.0 215:65.0 216:81.0 229:376.0 231:392.0 232:22.0 245:275.0 246:26.0 255:6.0 262:2.0 299:4.0 1878 573497 85 1878 85:3295.0 86:204.0 88:10.0 95:34.0 97:72.0 99:1047.0 106:25.0 107:30.0 110:49.0 111:222.0 112:177.0 113:658.0 114:2.0 120:5.0 125:64.0 126:65.0 127:386.0 128:41.0 137:15.0 141:134.0 142:2.0 153:46.0 154:8.0 155:181.0 158:3.0 166:11.0 167:12.0 168:18.0 173:8.0 182:12.0 197:82.0 203:4.0 207:1.0 212:19.0 226:21.0 236:3.0 240:9.0 242:6.0 254:20.0 259:4.0 260:2.0 270:12.0 284:33.0 286:32.0 292:9.0 312:5.0 320:12.0 322:14.0 329:3.0 339:5.0 345:9.0 367:11.0 377:16.0 393:10.0 394:15.0 402:8.0 423:1.0 438:6.0 440:7.0 443:14.0 492:1.0 495:2.0 497:44.0 1875 592702 85 1875 85:3985.0 86:239.0 87:7.0 91:37.0 95:11.0 97:96.0 98:129.0 99:1320.0 111:232.0 112:119.0 113:744.0 114:66.0 116:7.0 121:11.0 123:25.0 125:84.0 126:21.0 127:457.0 128:3.0 135:28.0 136:25.0 138:36.0 141:216.0 142:15.0 153:23.0 154:68.0 155:234.0 156:11.0 162:5.0 165:5.0 168:7.0 169:127.0 170:13.0 172:27.0 182:3.0 183:46.0 184:17.0 185:7.0 189:24.0 195:7.0 197:131.0 198:7.0 206:15.0 212:10.0 218:9.0 223:1.0 248:6.0 250:36.0 254:29.0 263:3.0 264:7.0 282:15.0 283:1.0 290:12.0 304:7.0 325:9.0 332:3.0 338:3.0 345:23.0 348:7.0 358:11.0 361:3.0 364:7.0 369:5.0 374:5.0 383:11.0 386:13.0 395:31.0 396:15.0 403:15.0 422:17.0 434:10.0 442:18.0 449:13.0 464:39.0 485:6.0 488:6.0 1872 471634 85 1872 85:4810.0 86:144.0 92:41.0 97:18.0 98:24.0 99:1189.0 100:64.0 107:119.0 111:152.0 112:149.0 113:643.0 126:1.0 127:324.0 128:1.0 141:5.0 145:14.0 155:124.0 169:6.0 184:29.0 495:15.0 1725 627764 120 1725 89:1.0 91:2446.0 92:495.0 93:2058.0 94:1249.0 96:5.0 97:3.0 101:34.0 103:316.0 105:67.0 107:165.0 110:42.0 111:2.0 116:7.0 117:1199.0 119:378.0 120:3861.0 121:3647.0 122:304.0 135:5.0 140:55.0 141:15.0 142:231.0 143:15.0 146:6.0 147:13.0 149:10.0 174:12.0 179:7.0 181:47.0 185:5.0 199:1.0 206:1.0 207:4.0 208:52.0 214:1775.0 215:226.0 222:4.0 223:2.0 225:3.0 241:84.0 253:1.0 257:386.0 258:94.0 265:651.0 266:64.0 280:84.0 281:1.0 295:3.0 314:4.0 329:45.0 458:19.0 467:8.0 490:1.0 1708 759197 156 1708 85:9.0 86:126.0 90:10.0 93:21.0 100:99.0 103:125.0 104:26.0 108:7.0 110:32.0 116:155.0 140:82.0 141:70.0 142:96.0 149:37.0 153:32.0 154:8.0 156:6197.0 157:986.0 158:924.0 160:8.0 172:7.0 174:10.0 181:27.0 182:12.0 183:18.0 188:41.0 196:23.0 203:150.0 204:25.0 207:15.0 209:177.0 214:5.0 217:72.0 225:95.0 229:70.0 230:89.0 232:22.0 253:20.0 258:3.0 260:20.0 265:360.0 266:8.0 280:17.0 297:5.0 299:40.0 302:1.0 304:33.0 306:1.0 315:49.0 320:7.0 329:7.0 336:5.0 343:10.0 346:25.0 348:13.0 350:4.0 351:5.0 360:6.0 363:10.0 366:2.0 387:7.0 399:13.0 414:21.0 417:40.0 419:20.0 425:9.0 443:9.0 448:3.0 453:21.0 479:18.0 485:22.0 497:37.0 499:7.0 1704 505341 223 1704 85:698.0 86:242.0 89:124.0 91:1848.0 92:177.0 93:1276.0 94:67.0 95:381.0 97:527.0 98:76.0 99:130.0 100:77.0 101:280.0 103:1026.0 104:52.0 105:1859.0 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186:15.0 193:40.0 195:35.0 196:19.0 205:39.0 208:28.0 210:26.0 212:21.0 215:17.0 219:22.0 225:32.0 229:25.0 235:22.0 236:12.0 238:24.0 243:19.0 244:19.0 247:16.0 249:16.0 251:17.0 261:13.0 264:14.0 266:22.0 270:23.0 280:19.0 281:24.0 282:24.0 283:17.0 286:21.0 288:16.0 291:12.0 293:15.0 299:112.0 300:23.0 302:22.0 305:18.0 313:19.0 314:26.0 324:12.0 338:20.0 343:25.0 348:21.0 354:29.0 360:38.0 361:22.0 365:20.0 366:15.0 370:16.0 372:24.0 373:136.0 376:20.0 379:19.0 389:23.0 392:20.0 401:15.0 411:14.0 412:12.0 418:18.0 422:12.0 440:15.0 449:23.0 473:14.0 475:17.0 480:13.0 483:22.0 494:15.0 496:14.0 499:28.0 500:16.0 39 397287 97 39 85:1369.0 86:60.0 87:1902.0 88:75.0 89:239.0 90:86.0 91:228.0 92:122.0 93:30.0 94:25.0 95:625.0 96:508.0 97:14829.0 98:1197.0 99:564.0 101:33.0 102:64.0 104:34.0 109:2794.0 110:604.0 111:2648.0 112:266.0 113:732.0 114:679.0 115:10456.0 116:522.0 127:6875.0 128:2127.0 129:3349.0 130:179.0 131:262.0 132:21.0 138:14.0 139:14.0 141:74.0 143:23.0 144:88.0 145:8316.0 146:729.0 149:45.0 153:22.0 157:68.0 174:27.0 181:22.0 183:55.0 185:16.0 194:46.0 201:222.0 202:36.0 211:15.0 213:20.0 227:24.0 236:28.0 285:17.0 287:14.0 288:22.0 290:18.0 294:16.0 295:14.0 300:24.0 313:14.0 324:29.0 338:15.0 346:19.0 351:31.0 352:23.0 368:18.0 385:28.0 388:21.0 395:12.0 398:16.0 400:30.0 413:20.0 416:14.0 431:24.0 481:14.0 484:16.0 493:12.0 METABOLITES_END #END