#METABOLOMICS WORKBENCH michaelsa93_20160511_144614_mwtab.txt DATATRACK_ID:626 VERSION 1 CREATED_ON July 9, 2016, 1:41 pm #PROJECT PR:PROJECT_TITLE Long-term neural and physiological phenotyping of a single human PR:PROJECT_TYPE Longitudinal PR:PROJECT_SUMMARY The dynamics of human brain function are increasingly well understood at the PR:PROJECT_SUMMARY short timescale of seconds/minutes (for example, through studies of learning) PR:PROJECT_SUMMARY and the long timescale of years/decades (for example, through studies of PR:PROJECT_SUMMARY development andageing), but almost nothing is known about how the human PR:PROJECT_SUMMARY brainfunction varies across the range of days to months. This is a critical gap, PR:PROJECT_SUMMARY because major psychiatric disorders show large fluctuations in brain function PR:PROJECT_SUMMARY over this timescale. However, the kind of dense longitudinal phenotyping that is PR:PROJECT_SUMMARY necessary to understand this question is extremely challenging with healthy PR:PROJECT_SUMMARY human volunteers,who are unlikely to be sufficiently motivated to sustain PR:PROJECT_SUMMARY frequent participation in a study over a long period. For this reason, the PR:PROJECT_SUMMARY participation of motivated experimenters can be uniquely useful for demanding PR:PROJECT_SUMMARY longitudinal studies. We investigated the long-range dynamics of brain function PR:PROJECT_SUMMARY andtheir relation to a broad set of psychological and biological variables in a PR:PROJECT_SUMMARY single healthy human (author R.A.P.) over the course of 532 days (along with PR:PROJECT_SUMMARY several follow-up visits), representing one of the most intensive biological PR:PROJECT_SUMMARY characterizations of a single individual ever performed (referred to hereafter PR:PROJECT_SUMMARY as the MyConnectomestudy). The study was designed to measure the broadest PR:PROJECT_SUMMARY possible range of human phenotypes (the phenome’3,4) to allow the widespread PR:PROJECT_SUMMARY assessment of relations between psychological, neural and metabolic function. PR:PROJECT_SUMMARY The results of the present study demonstrate that healthy brain function shows PR:PROJECT_SUMMARY rich dynamics over the course of 18 months, and that these dynamics are PR:PROJECT_SUMMARY paralleled by ongoing fluctuations in psychological and physiological function PR:PROJECT_SUMMARY as observed in behaviour,gene expression and metabolomic measurements. These PR:PROJECT_SUMMARY findings provide a proof of concept for the dynamic longitudinal phenotyping of PR:PROJECT_SUMMARY individuals, which we propose will be crucial togain a better understanding of PR:PROJECT_SUMMARY the substantial fluctuations in psychological and neural function in individuals PR:PROJECT_SUMMARY with major psychiatric disorders. PR:INSTITUTE University of California, Davis PR:DEPARTMENT Genome and Biomedical Sciences Facility PR:LABORATORY WCMC Metabolomics Core PR:LAST_NAME Fiehn PR:FIRST_NAME Oliver PR:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, PR:ADDRESS CA 95616 PR:EMAIL ofiehn@ucdavis.edu PR:PHONE (530) 754-8258 PR:FUNDING_SOURCE NIH U24DK097154 PR:PUBLICATIONS doi: 10.1038/ncomms9885 #STUDY ST:STUDY_TITLE Long-term neural and physiological phenotyping of a single human ST:STUDY_TYPE Longitudinal ST:STUDY_SUMMARY The dynamics of human brain function are increasingly well understood at the ST:STUDY_SUMMARY short timescale of seconds/minutes (for example, through studies of learning) ST:STUDY_SUMMARY and the long timescale of years/decades (for example, through studies of ST:STUDY_SUMMARY development andageing), but almost nothing is known about how the human ST:STUDY_SUMMARY brainfunction varies across the range of days to months. This is a critical gap, ST:STUDY_SUMMARY because major psychiatric disorders show large fluctuations in brain function ST:STUDY_SUMMARY over this timescale. However, the kind of dense longitudinal phenotyping that is ST:STUDY_SUMMARY necessary to understand this question is extremely challenging with healthy ST:STUDY_SUMMARY human volunteers,who are unlikely to be sufficiently motivated to sustain ST:STUDY_SUMMARY frequent participation in a study over a long period. For this reason, the ST:STUDY_SUMMARY participation of motivated experimenters can be uniquely useful for demanding ST:STUDY_SUMMARY longitudinal studies. We investigated the long-range dynamics of brain function ST:STUDY_SUMMARY andtheir relation to a broad set of psychological and biological variables in a ST:STUDY_SUMMARY single healthy human (author R.A.P.) over the course of 532 days (along with ST:STUDY_SUMMARY several follow-up visits), representing one of the most intensive biological ST:STUDY_SUMMARY characterizations of a single individual ever performed (referred to hereafter ST:STUDY_SUMMARY as the MyConnectomestudy). The study was designed to measure the broadest ST:STUDY_SUMMARY possible range of human phenotypes (the phenome’3,4) to allow the widespread ST:STUDY_SUMMARY assessment of relations between psychological, neural and metabolic function. ST:STUDY_SUMMARY The results of the present study demonstrate that healthy brain function shows ST:STUDY_SUMMARY rich dynamics over the course of 18 months, and that these dynamics are ST:STUDY_SUMMARY paralleled by ongoing fluctuations in psychological and physiological function ST:STUDY_SUMMARY as observed in behaviour,gene expression and metabolomic measurements. These ST:STUDY_SUMMARY findings provide a proof of concept for the dynamic longitudinal phenotyping of ST:STUDY_SUMMARY individuals, which we propose will be crucial togain a better understanding of ST:STUDY_SUMMARY the substantial fluctuations in psychological and neural function in individuals ST:STUDY_SUMMARY with major psychiatric disorders. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome and Biomedical Sciences Facility ST:LABORATORY WCMC Metabolomics Core ST:LAST_NAME Fiehn ST:FIRST_NAME Oliver ST:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, ST:ADDRESS CA 95616 ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 ST:TOTAL_SUBJECTS 1 ST:PUBLICATIONS doi: 10.1038/ncomms9885 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 1 140421ajlsa05_1 Data:1 Blood Draw Date=9/25/2012 SUBJECT_SAMPLE_FACTORS 2 140421ajlsa29_1 Data:1 Blood Draw Date=10/2/2012 SUBJECT_SAMPLE_FACTORS 3 140421ajlsa37_1 Data:1 Blood Draw Date=10/9/2012 SUBJECT_SAMPLE_FACTORS 4 140421ajlsa39_2 Data:1 Blood Draw Date=10/16/2012 SUBJECT_SAMPLE_FACTORS 5 140421ajlsa34_1 Data:1 Blood Draw Date=10/23/2012 SUBJECT_SAMPLE_FACTORS 6 140421ajlsa01_1 Data:1 Blood Draw Date=10/30/2012 SUBJECT_SAMPLE_FACTORS 7 140421ajlsa21_1 Data:1 Blood Draw Date=11/6/2012 SUBJECT_SAMPLE_FACTORS 8 140421ajlsa30_1 Data:1 Blood Draw Date=11/13/2012 SUBJECT_SAMPLE_FACTORS 9 140421ajlsa13_1 Data:1 Blood Draw Date=11/20/2012 SUBJECT_SAMPLE_FACTORS 10 140421ajlsa41_1 Data:1 Blood Draw Date=11/27/2012 SUBJECT_SAMPLE_FACTORS 11 140421ajlsa23_1 Data:1 Blood Draw Date=12/4/2012 SUBJECT_SAMPLE_FACTORS 12 140421ajlsa47_1 Data:1 Blood Draw Date=12/11/2012 SUBJECT_SAMPLE_FACTORS 13 140421ajlsa35_1 Data:1 Blood Draw Date=12/18/2012 SUBJECT_SAMPLE_FACTORS 14 140421ajlsa20_1 Data:1 Blood Draw Date=1/15/2013 SUBJECT_SAMPLE_FACTORS 15 140421ajlsa36_1 Data:1 Blood Draw Date=1/22/2013 SUBJECT_SAMPLE_FACTORS 16 140421ajlsa11_1 Data:1 Blood Draw Date=1/29/2013 SUBJECT_SAMPLE_FACTORS 17 140421ajlsa24_1 Data:1 Blood Draw Date=2/5/2013 SUBJECT_SAMPLE_FACTORS 18 140421ajlsa27_1 Data:1 Blood Draw Date=2/12/2013 SUBJECT_SAMPLE_FACTORS 19 140421ajlsa38_3 Data:1 Blood Draw Date=2/19/2013 SUBJECT_SAMPLE_FACTORS 20 140421ajlsa28_1 Data:1 Blood Draw Date=2/26/2013 SUBJECT_SAMPLE_FACTORS 21 140421ajlsa40_2 Data:1 Blood Draw Date=3/5/2013 SUBJECT_SAMPLE_FACTORS 22 140421ajlsa02_1 Data:1 Blood Draw Date=4/30/2013 SUBJECT_SAMPLE_FACTORS 23 140421ajlsa09_1 Data:1 Blood Draw Date=5/7/2013 SUBJECT_SAMPLE_FACTORS 24 140421ajlsa03_1 Data:1 Blood Draw Date=5/14/2013 SUBJECT_SAMPLE_FACTORS 25 140421ajlsa32_1 Data:1 Blood Draw Date=5/21/2013 SUBJECT_SAMPLE_FACTORS 26 140421ajlsa15_1 Data:1 Blood Draw Date=5/28/2013 SUBJECT_SAMPLE_FACTORS 27 140421ajlsa25_1 Data:1 Blood Draw Date=6/11/2013 SUBJECT_SAMPLE_FACTORS 28 140421ajlsa31_1 Data:1 Blood Draw Date=7/2/2013 SUBJECT_SAMPLE_FACTORS 29 140421ajlsa46_1 Data:1 Blood Draw Date=7/9/2013 SUBJECT_SAMPLE_FACTORS 30 140421ajlsa43_1 Data:1 Blood Draw Date=7/16/2013 SUBJECT_SAMPLE_FACTORS 31 140421ajlsa22_1 Data:1 Blood Draw Date=8/6/2013 SUBJECT_SAMPLE_FACTORS 32 140421ajlsa42_1 Data:1 Blood Draw Date=8/13/2013 SUBJECT_SAMPLE_FACTORS 33 140421ajlsa19_1 Data:1 Blood Draw Date=8/27/2013 SUBJECT_SAMPLE_FACTORS 34 140421ajlsa06_1 Data:1 Blood Draw Date=9/3/2013 SUBJECT_SAMPLE_FACTORS 35 140421ajlsa04_1 Data:1 Blood Draw Date=9/10/2013 SUBJECT_SAMPLE_FACTORS 36 140421ajlsa26_1 Data:1 Blood Draw Date=10/1/2013 SUBJECT_SAMPLE_FACTORS 37 140421ajlsa12_1 Data:1 Blood Draw Date=10/8/2013 SUBJECT_SAMPLE_FACTORS 38 140421ajlsa48_1 Data:1 Blood Draw Date=10/15/2013 SUBJECT_SAMPLE_FACTORS 39 140421ajlsa33_1 Data:1 Blood Draw Date=10/22/2013 SUBJECT_SAMPLE_FACTORS 40 140421ajlsa14_1 Data:1 Blood Draw Date=10/29/2013 SUBJECT_SAMPLE_FACTORS 41 140421ajlsa45_1 Data:1 Blood Draw Date=11/5/2013 SUBJECT_SAMPLE_FACTORS 42 140421ajlsa08_1 Data:1 Blood Draw Date=11/26/2013 SUBJECT_SAMPLE_FACTORS 43 140421ajlsa16_1 Data:1 Blood Draw Date=12/3/2013 SUBJECT_SAMPLE_FACTORS 44 140421ajlsa07_1 Data:1 Blood Draw Date=1/7/2014 SUBJECT_SAMPLE_FACTORS 45 140421ajlsa10_1 Data:1 Blood Draw Date=1/21/2014 SUBJECT_SAMPLE_FACTORS 46 140421ajlsa17_1 Data:1 Blood Draw Date=2/18/2014 SUBJECT_SAMPLE_FACTORS 47 140421ajlsa18_1 Data:1 Blood Draw Date=2/25/2014 SUBJECT_SAMPLE_FACTORS 48 140421ajlsa44_1 Data:1 Blood Draw Date=3/11/2014 #COLLECTION CO:COLLECTION_SUMMARY The whole blood was separated using Ficoll gradient. CO:COLLECTION_PROTOCOL_FILENAME StudyDesign_RussPoldrack_04.10.14.pdf CO:SAMPLE_TYPE Blood CO:BLOOD_SERUM_OR_PLASMA Plasma #TREATMENT TR:TREATMENT_SUMMARY These are samples from the same individual taken over the course of 18 months. TR:TREATMENT_SUMMARY We are interested in comparing these results to other measurements from the same TR:TREATMENT_SUMMARY individual, including RNA-seq and brain imaging. TR:TREATMENT_PROTOCOL_FILENAME StudyDesign_RussPoldrack_04.10.14.pdf #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1. Switch on bath to pre-cool at –20°C (±2°C validity temperature range) 2. SP:SAMPLEPREP_SUMMARY Gently rotate or aspirate the blood samples for about 10s to obtain a SP:SAMPLEPREP_SUMMARY homogenised sample. 3. Aliquot 30µl of plasma sample to a 1.0 mL extraction SP:SAMPLEPREP_SUMMARY solution. The extraction solution has to be prechilled using the ThermoElectron SP:SAMPLEPREP_SUMMARY Neslab RTE 740 cooling bath set to -20°C. 4. Vortex the sample for about 10s SP:SAMPLEPREP_SUMMARY and shake for 5 min at 4°C using the Orbital Mixing Chilling/Heating Plate. If SP:SAMPLEPREP_SUMMARY you are using more than one sample, keep the rest of the sample on ice (chilled SP:SAMPLEPREP_SUMMARY at <0°C with sodium chloride). 5. Centrifuge samples for 2min at 14000 rcf SP:SAMPLEPREP_SUMMARY using the centrifuge Eppendorf 5415 D. 6. Aliquot two 450µL portions of the SP:SAMPLEPREP_SUMMARY supernatant. One for analysis and one for a backup sample. Store the backup SP:SAMPLEPREP_SUMMARY aliquot in -20°C freezer. 7. Evaporate one 450µL aliquots of the sample in the SP:SAMPLEPREP_SUMMARY Labconco Centrivap cold trap concentrator to complete dryness. 8. The dried SP:SAMPLEPREP_SUMMARY aliquot is then re-suspended with 450 µL 50% acetonitrile (degassed as given SP:SAMPLEPREP_SUMMARY above). 9. Centrifuged for 2 min at 14000 rcf using the centrifuge Eppendorf SP:SAMPLEPREP_SUMMARY 5415. 10. Remove supernatant to a new Eppendorf tube. 11. Evaporate the SP:SAMPLEPREP_SUMMARY supernatant to dryness in the Labconco Centrivap cold trap concentrator. 12. SP:SAMPLEPREP_SUMMARY Submit to derivatization. SP:SAMPLEPREP_PROTOCOL_FILENAME SOP_blood-GCTOF-11082012.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Restek Corporation Rtx-5Sil MS CH:FLOW_RATE 1 ml/min CH:COLUMN_TEMPERATURE 50-330C CH:METHODS_FILENAME Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf CH:COLUMN_PRESSURE 7.7 PSI CH:INJECTION_TEMPERATURE 50 C ramped to 250 C by 12 C/s CH:SAMPLE_INJECTION 0.5 uL CH:OVEN_TEMPERATURE 50°C for 1 min, then ramped at 20°C/min to 330°C, held constant for 5 min CH:TRANSFERLINE_TEMPERATURE 230C CH:WASHING_BUFFER Ethyl Acetate CH:SAMPLE_LOOP_SIZE 30 m length x 0.25 mm internal diameter CH:RANDOMIZATION_ORDER Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME WCMC Metabolomics Core AN:DETECTOR_TYPE TOF AN:SOFTWARE_VERSION ChromaTOF AN:DATA_FORMAT .peg, .txt, .cdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco Pegasus III GC TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:ION_SOURCE_TEMPERATURE 250 C MS:IONIZATION_ENERGY 70 eV MS:MASS_ACCURACY Nominal MS:SOURCE_TEMPERATURE 250 C MS:SCAN_RANGE_MOVERZ 85-500 Da MS:SCANNING_CYCLE 17 Hz MS:SCANNING_RANGE 85-500 Da MS:SKIMMER_VOLTAGE 1850 V #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples 140421ajlsa05_1 140421ajlsa29_1 140421ajlsa37_1 140421ajlsa39_2 140421ajlsa34_1 140421ajlsa01_1 140421ajlsa21_1 140421ajlsa30_1 140421ajlsa13_1 140421ajlsa41_1 140421ajlsa23_1 140421ajlsa47_1 140421ajlsa35_1 140421ajlsa20_1 140421ajlsa36_1 140421ajlsa11_1 140421ajlsa24_1 140421ajlsa27_1 140421ajlsa38_3 140421ajlsa28_1 140421ajlsa40_2 140421ajlsa02_1 140421ajlsa09_1 140421ajlsa03_1 140421ajlsa32_1 140421ajlsa15_1 140421ajlsa25_1 140421ajlsa31_1 140421ajlsa46_1 140421ajlsa43_1 140421ajlsa22_1 140421ajlsa42_1 140421ajlsa19_1 140421ajlsa06_1 140421ajlsa04_1 140421ajlsa26_1 140421ajlsa12_1 140421ajlsa48_1 140421ajlsa33_1 140421ajlsa14_1 140421ajlsa45_1 140421ajlsa08_1 140421ajlsa16_1 140421ajlsa07_1 140421ajlsa10_1 140421ajlsa17_1 140421ajlsa18_1 140421ajlsa44_1 Factors Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 Data:1 xylulose NIST 70 223 115 106 186 85 318 251 104 118 168 175 174 92 170 126 107 178 121 171 116 81 95 130 154 224 80 133 195 111 140 138 125 171 183 120 152 133 99 134 282 99 134 170 156 161 80 174 xylose 431 541 442 550 556 621 939 723 527 675 813 634 959 565 640 523 665 480 824 694 481 503 491 680 717 678 678 663 735 566 666 616 543 662 662 547 689 483 737 774 940 784 579 566 503 542 496 626 valine 152539 133794 99077 115113 146033 167756 93264 92748 161173 94434 106973 166945 110955 141739 132943 133400 121918 141322 98880 142710 99025 72717 120506 126185 151422 125490 115091 125207 85745 78687 75583 83440 107700 89813 109247 101494 119690 85322 121975 89211 101507 94280 108878 111205 87179 91354 105991 77534 uridine 148 139 48 132 252 161 207 128 119 168 137 92 178 90 178 151 89 82 168 141 49 49 62 114 168 130 54 142 183 72 104 70 120 129 134 111 194 133 113 117 214 19 117 106 80 135 88 153 uric acid 1055 1902 3921 2724 6293 6710 5590 5519 17813 5309 7812 16759 12445 13086 7539 5811 6537 4237 10530 5182 12431 5422 8374 7504 5140 14744 6062 7507 11377 7216 10781 8819 6009 13540 8511 14887 6377 4342 5709 6114 7758 4767 3453 18545 10843 5926 13381 11170 urea 246868 430365 379354 323911 337448 342059 430894 431244 232903 500046 429143 182517 454863 236560 297010 384408 434186 443623 352719 344265 426503 366688 405414 465092 252054 406585 492591 375110 348266 492147 386649 465876 472694 427125 503783 447760 420384 453769 494552 447785 313230 472323 457381 420369 457313 482237 523182 575707 tyrosine 20455 18165 20516 27366 16161 22824 21973 15697 23355 20652 15742 23547 28326 32611 18064 18770 19429 26767 31650 23620 17558 18354 17832 19137 20020 21053 18782 16627 18084 16165 17380 18424 18187 20326 20643 18685 22355 28525 17544 22728 16865 17874 20826 18109 19362 21980 19474 16985 tryptophan 29632 20175 24895 27272 17594 34352 22793 18120 27838 17880 18797 8018 38408 32372 31532 21448 24223 32430 36056 35783 21171 17937 19469 24159 20528 23598 22027 15189 22175 18039 18286 20574 19206 25718 27078 20570 28087 22484 16586 25049 21588 21303 26337 20840 21485 23865 23381 17419 trans-4-hydroxyproline 2946 1309 1070 1772 2712 983 1384 2326 1987 1024 2183 2649 4275 2010 1863 1082 1268 1270 2377 1577 2137 1087 1461 1182 2017 1137 1757 1429 1366 1800 1473 1215 2320 1652 2117 1765 2127 1242 3026 1340 1540 1637 1337 1910 2603 2479 1871 1227 tocopherol gamma- 244 347 456 498 534 346 890 439 321 432 468 631 1045 384 1275 382 323 504 688 830 454 280 424 351 242 374 495 612 493 453 328 514 553 372 530 255 449 228 416 336 358 263 372 263 270 419 337 252 tocopherol alpha- 3500 2667 5255 3819 3248 5058 6474 2917 4440 3406 2907 4842 9911 4701 12245 3386 3536 4239 5841 8271 3818 1914 3245 3061 3488 4097 2710 3172 3949 2882 3817 3473 3148 4443 4260 3495 4993 3564 4319 4110 5010 4283 4613 3779 3568 3932 3568 3948 threonine 12628 11007 9591 18260 11890 8269 9651 11649 13147 13189 11076 17769 12177 17416 11414 10860 13268 12822 18575 9306 14341 9099 10248 11265 15377 12459 12417 12186 12156 10752 12897 12765 10475 14582 12509 11941 14867 17340 12775 14297 15676 13023 14747 11169 14094 14006 13883 14279 threonic acid 994 1196 992 867 647 693 160 1030 4237 1528 1996 2660 2104 4029 1766 2054 2185 2878 4622 3158 5133 1133 1896 1818 1707 1816 1978 3057 3530 2799 3083 3540 1267 3899 3352 4042 2303 1894 3301 2880 2134 1661 2008 3324 3899 2888 2202 3846 threitol 174 223 121 200 194 187 217 181 124 129 213 204 264 159 321 147 191 134 192 187 146 147 129 156 166 215 167 166 115 164 122 260 182 210 207 156 262 186 232 197 217 343 180 143 258 139 177 177 taurine 330 120 88 138 80 259 230 96 95 91 122 45 116 90 205 138 69 115 116 199 37 249 208 332 136 83 106 142 117 185 133 86 110 249 174 107 173 154 114 141 157 206 102 156 174 123 76 76 sucrose 450 342 677 241 230 107 184 234 69 211 111 62 154 120 97 114 136 121 162 191 1663 186 136 104 159 221 54 80 187 200 87 244 217 195 377 74 67 82 59 57 191 5642 232 215 345 534 120 127 succinic acid 294 271 26 462 422 415 486 480 329 447 207 419 444 483 495 358 285 332 533 459 456 142 390 502 305 532 403 523 491 436 512 306 336 428 475 344 183 434 250 226 286 447 484 485 375 155 355 368 stearic acid 156731 189770 380400 229778 271810 229238 350235 309930 250460 227123 175448 147511 217987 137178 420295 198666 146878 203833 174965 318997 197769 561473 205974 129681 178345 131851 178892 128658 215651 241721 203832 232289 177217 192001 152474 186912 169286 152576 125678 129602 169526 166229 163016 206320 170353 161769 228906 236523 shikimic acid 623 193 114 241 174 368 1123 136 381 163 166 771 2795 306 8852 122 287 156 374 13022 119 143 184 160 331 182 332 108 293 122 146 487 282 283 166 152 289 128 388 312 188 218 481 141 122 174 143 164 serine 20046 16802 15233 26556 19276 9648 13575 18052 18987 21166 18155 29636 19620 26279 18351 16526 20069 13866 23568 14454 24583 12978 16570 15710 22872 17255 15836 19514 18633 17181 17442 18969 16541 20505 16942 17859 20153 24477 19819 19683 23706 16804 19856 18383 24799 20040 17487 21692 pyrophosphate 1462 905 661 675 866 2624 1394 759 1699 1959 1294 4280 4574 308 5107 538 639 2429 1091 4246 451 2161 549 470 1062 1261 551 535 1839 2752 428 988 904 543 337 374 675 1415 769 667 2819 684 803 461 240 723 678 1201 pseudo uridine 781 717 800 592 658 888 830 703 910 501 549 1073 1194 797 952 622 616 868 1185 927 752 610 643 611 660 849 562 593 751 424 539 662 674 632 580 711 754 625 637 548 571 527 637 506 580 607 603 641 proline 45437 23613 15156 31203 31056 26299 11888 15486 36757 22151 26321 11875 26728 35150 26526 44815 31669 28123 19469 28032 21019 17561 22708 30079 39096 24575 26967 24956 9687 17875 16476 18390 23850 18975 26869 22104 30712 25386 32054 35216 20478 26641 33239 23172 19189 24314 24418 11964 phosphate 126434 238330 220094 161460 178731 80747 105695 218871 109358 108282 279873 106615 129095 122936 139659 209010 199711 140101 128377 140155 179084 165210 221196 252609 260845 232638 242470 261230 294500 239817 256432 196453 260605 255720 213888 209033 123771 204702 281336 286116 302962 203534 243687 146502 252970 311631 227250 205729 phenylethylamine 218 199 191 244 175 120 197 194 136 148 328 35 176 334 195 179 245 256 145 316 163 119 200 205 250 217 145 128 120 201 210 111 215 204 196 208 230 107 176 185 183 293 283 287 282 224 269 139 phenylalanine 11494 10038 8938 16402 10174 15214 11976 10233 12957 13147 9406 16059 15680 16514 14493 9947 13240 16679 18846 16142 15279 9541 8858 11808 12931 13360 12072 11869 12530 10812 11387 12013 10823 12196 12128 12313 13572 13582 12118 11196 10692 9010 12828 10435 10655 12259 11107 11171 pelargonic acid 4435 8732 5945 7468 12156 7001 14770 11620 6556 16891 6388 9406 9312 6823 11431 5113 8581 5139 10854 12826 7416 3788 5469 4628 11214 7218 5420 11476 17961 21060 7765 15163 7358 6923 5003 4052 8174 6699 10219 5564 12853 5785 9053 5313 5540 8281 5453 9306 parabanic acid NIST 133 1107 953 2365 1025 264 476 914 253 1819 886 19577 677 304 534 355 537 539 998 286 1615 289 221 250 964 232 521 941 1812 1424 466 1597 1019 358 340 501 456 1410 1570 387 2170 306 482 385 314 449 389 2820 palmitoleic acid 876 1387 1440 811 1531 1668 2925 773 1479 1782 529 3387 2822 1800 5709 1070 1661 2529 1315 3529 1631 440 1517 743 1249 1292 1230 1945 1474 1126 2261 1898 2254 2148 970 1771 1293 1391 1618 581 1753 1258 740 2235 710 663 756 926 palmitic acid 19435 25123 40017 24880 32983 29189 49803 34633 27477 28491 22686 24858 33187 20345 55274 25334 22814 28932 22458 45152 24346 50108 26645 18721 24671 20280 23823 21614 28064 27197 29454 28300 27814 27659 21747 27619 26226 19868 20965 18420 23150 24865 22974 29139 21960 20629 26817 25726 p-cresol 36645 73537 54183 50829 67862 54505 31200 72533 37278 61331 76849 14821 74606 28884 57441 51540 59889 50664 41688 68244 40201 42307 48483 50886 68564 45872 59462 67050 68663 55564 51978 47435 65014 47029 53728 49586 63268 54036 62380 50304 75391 58268 55338 50727 52801 61725 40554 54267 oxoproline 29662 24071 20791 40232 25586 23151 23978 23965 48427 27401 22241 43059 29416 43948 47763 22594 24592 26519 68629 29333 38710 13505 18049 22781 34532 20800 18732 31099 28180 26558 30312 29643 18564 29113 26509 28614 26101 27916 27180 25652 27528 20241 22733 22837 27846 24042 26644 29079 oxalic acid 3988 19344 21632 35437 16367 234 8965 20245 4357 29102 15602 134435 7319 9173 1915 4261 8960 7142 14605 4015 27107 1092 2673 1662 17612 871 10541 16925 27397 22425 9330 25807 16600 4412 2424 8940 5339 23543 27953 8305 36975 2950 6397 4037 3016 7191 8059 44771 ornithine 15376 15696 10683 15766 12754 8470 13140 14418 12670 11661 13164 9640 12418 15065 9046 11289 13360 10393 11596 13885 12153 10897 12053 12433 13416 11565 14722 10492 12604 9582 8797 11276 12697 11277 11762 10575 13207 14020 10267 13288 13462 15433 13926 13717 15080 17906 15098 11387 oleic acid 2198 2083 3049 1327 3122 3631 4868 1932 2872 3319 1233 5425 4570 3484 10580 2561 3083 3864 3251 7260 3326 1637 3961 1354 2277 2115 2122 3521 3437 2233 4645 3836 3590 4230 1675 5241 3128 2708 2658 1498 2626 2313 1531 3601 1834 898 1785 1596 nicotinic acid 325 1355 1588 3584 1503 128 577 1037 298 2831 1503 4548 480 300 263 448 854 594 522 238 1851 133 230 268 1611 317 920 1260 1862 1294 733 2123 519 314 255 468 657 1139 1355 504 2238 324 762 414 225 744 726 2425 N-methylalanine 18457 15093 9712 16068 16230 13271 11097 10062 22061 11830 11986 20450 11411 12524 18264 17366 14430 12369 10891 11327 14555 7897 11774 16848 17810 13276 12283 15227 12043 13102 10831 15875 14617 11563 13809 11215 15509 12165 10540 10323 12998 12107 12015 12021 7671 8499 10006 1808 N-acetylornithine 626 804 911 1024 709 536 714 842 819 674 1409 1419 587 1401 683 944 1082 509 729 646 981 661 782 850 1112 648 663 664 832 300 429 341 515 438 511 519 315 354 495 438 331 463 560 673 767 990 815 961 N-acetylmannosamine 57 131 111 125 50 156 70 138 84 108 96 100 192 49 201 71 125 85 124 88 99 74 159 54 71 99 82 85 190 106 102 75 153 110 115 79 99 104 113 135 115 455 115 146 68 139 26 150 N-acetylglycine NIST 303 413 267 286 465 334 334 568 357 304 556 411 174 380 273 370 144 319 325 297 160 118 261 268 355 417 307 412 295 208 206 306 314 474 370 435 683 210 390 145 444 306 302 366 209 297 169 376 myristic acid 6667 8284 10012 8400 8752 8775 18016 11809 8218 11092 7592 12374 11414 8050 15091 6629 9734 8802 8831 19072 9150 13209 9019 6493 7970 7881 8199 9861 11190 10066 11718 9897 11233 10188 6866 9923 7861 6597 7800 6302 9842 9748 8405 11826 6737 6620 6855 9050 myo-inositol 5917 3835 5348 5342 5478 2884 2400 4303 5965 3536 5092 9034 4802 7144 4898 4895 5355 3921 2858 3215 6557 3572 4422 4035 5155 5039 3789 4878 2965 4816 5322 5310 4273 3820 4252 1862 5580 4937 5068 5131 2675 4258 5658 4465 5334 4051 4024 4591 methionine sulfoxide 617 2109 2584 2895 2171 1045 2946 2650 1706 1717 2683 1003 1365 1050 1387 1560 2812 2151 1979 2277 2109 1356 1832 2033 2460 1212 2543 2000 3215 1915 1472 2454 2794 3068 3139 2179 2425 3348 1574 2266 2532 2124 2109 2327 3062 1780 2292 2384 methionine 2199 516 433 1734 500 1359 678 347 1999 404 377 2864 2230 2471 1136 1187 830 1716 1311 1571 751 1244 936 1125 699 1345 590 492 254 384 432 733 404 546 826 688 992 1056 667 952 444 669 791 707 377 399 748 316 methanolphosphate 169 366 181 301 402 228 719 356 293 440 352 293 675 210 538 313 347 287 285 858 320 155 299 101 397 181 313 341 601 389 485 335 306 214 227 293 619 655 382 263 542 305 105 285 313 240 355 503 mannose 12263 9794 13370 14779 11042 15805 15556 10256 14373 17209 12490 18586 14121 17382 8597 11949 12971 15346 19214 8575 15330 8839 11064 11497 11708 14266 11610 11419 13116 10353 13247 13610 11634 12479 12368 12366 12874 12739 11103 11759 13032 10706 12661 9982 12306 11946 11185 12425 malic acid 229 182 147 156 189 257 251 93 145 181 117 176 218 259 205 50 157 104 156 373 151 173 178 193 110 128 155 123 196 87 219 102 150 153 246 105 187 146 192 174 104 116 136 187 252 237 256 126 lyxitol 663 564 634 838 642 549 1032 518 608 561 500 1018 648 691 604 572 686 712 1258 729 763 518 352 593 528 651 627 587 483 620 630 865 694 624 600 735 515 734 668 614 930 699 570 435 425 465 575 677 lysine 26361 27273 27543 39576 23972 21434 28931 26490 31514 25608 26533 19511 26787 40140 20241 25444 33437 30847 31153 28200 22714 18671 24849 24904 26859 21485 28905 20569 28710 24276 22827 25181 30640 29153 29564 30930 30207 31957 22133 32846 35233 27893 32311 30631 30207 32757 30990 22655 linoleic acid 603 669 997 442 1042 999 1415 569 711 1041 430 1482 1339 848 2436 754 824 1000 1163 2051 956 583 1017 270 747 651 662 1043 963 675 1328 1009 1126 1281 605 1426 1098 815 722 378 828 1018 519 1051 666 328 639 546 leucine 82575 64590 60801 74756 65211 108088 38880 42304 80159 42224 51684 105274 74637 61705 97383 61208 60844 70570 63575 97260 45325 43161 44024 48555 60670 46118 40112 49314 30016 35244 27746 36054 33639 32673 49382 39198 47992 29949 46933 37444 36814 39636 36886 44350 28671 33878 22715 18393 lauric acid 1606 4209 2253 2877 6126 2847 7656 6078 2252 2718 2151 4461 3019 2350 4070 2171 2824 2348 5468 6629 3363 2194 2004 1756 2645 5693 2353 9627 2991 2374 5269 4337 3956 2627 2055 2347 3049 2164 2932 2385 3545 2895 5476 4148 1521 2925 2032 3954 lactic acid 101117 48575 34914 36934 69559 60328 53140 50257 71242 69445 52408 101305 57101 161686 20720 87262 39574 58759 66382 47113 50234 63534 79787 85563 93346 85721 82541 75318 30355 53611 73000 55828 51565 44533 24525 46285 49676 96091 54882 69539 61885 91673 61081 37950 54961 35899 37457 33765 isothreonic acid 339 304 275 359 313 258 497 308 311 147 270 364 337 320 325 208 178 246 313 371 262 73 124 43 279 275 312 228 209 339 117 237 221 285 367 246 256 234 269 252 137 238 230 253 75 318 258 259 isoleucine 54007 47800 39454 49921 52146 64123 42222 36301 51372 37153 43288 56348 46958 58255 61339 40310 48595 52491 55870 59650 62281 26746 42420 47671 52098 45881 38325 55039 46683 38750 41124 45438 40695 35065 45229 42869 47406 40548 43770 30593 36095 30924 37224 45133 36854 37348 34613 36785 isoheptadecanoic acid NIST 257 532 528 342 430 614 923 632 408 343 305 350 491 385 710 357 352 271 386 648 360 529 619 306 407 559 402 368 561 366 508 406 407 375 396 416 428 376 361 404 454 410 319 367 333 382 367 357 isocitric acid 351 359 371 253 264 304 326 308 377 304 331 194 259 409 321 278 237 193 238 367 300 269 224 269 320 288 368 258 257 306 362 287 355 312 261 353 346 192 222 229 349 363 239 291 378 310 303 240 indole-3-lactate 1079 896 780 503 732 1316 732 595 897 481 639 664 1216 859 1640 791 779 870 757 1321 1026 387 674 894 600 865 709 623 736 457 640 806 656 644 570 698 840 309 599 425 486 528 508 605 544 522 573 561 indole-3-acetate 1124 684 1081 479 684 1416 810 774 922 772 907 864 1301 929 1122 591 595 906 919 1483 809 639 623 892 701 1044 949 846 734 562 768 850 666 871 698 1005 1017 576 737 649 905 896 915 762 834 613 594 763 hydroxylamine 960 5844 1841 5239 3882 2035 11273 6442 965 8573 4519 1966 4966 1570 1486 1817 3291 3526 5467 7295 4778 2260 1509 1924 5429 2392 3250 4447 7719 5810 4196 4400 3134 2462 1927 3407 2762 2700 4519 2420 6086 2739 2089 2658 1363 4191 4201 5418 hydroxycarbamate NIST 227 734 441 707 571 323 1017 624 191 762 675 620 890 277 685 321 669 560 377 930 486 193 228 295 634 272 596 467 571 480 437 449 528 389 383 448 388 396 554 441 804 381 427 309 278 739 555 586 histidine 12034 7503 6060 6883 6665 6461 5835 6970 9499 3490 6186 2405 7965 10585 4126 9511 10616 6847 5549 8956 2335 7130 9130 10166 4481 4369 6925 2154 5233 3339 2089 4175 8588 9399 8397 7089 10535 7969 2634 8940 6100 12894 11410 9011 10270 8072 7929 2113 hippuric acid 267 199 320 422 261 163 228 184 266 149 244 349 627 262 360 294 337 271 392 87 348 384 157 499 232 647 147 206 336 193 149 118 172 148 308 169 303 106 248 215 183 316 289 180 172 211 249 237 hexuronic acid 345 338 439 397 470 486 378 402 384 405 462 259 390 382 381 303 287 418 468 381 310 446 321 362 263 211 442 431 477 350 400 596 363 517 443 542 468 384 203 433 450 481 439 417 337 403 425 478 hexonic acid 1313 1568 2132 2485 1539 1240 2253 1852 1584 2775 1560 4093 2275 3011 1064 1435 2077 2360 4625 1105 3319 1083 190 193 1055 1901 1576 1761 1931 1711 1845 2104 1824 1331 579 1880 1831 1577 1589 1898 2528 1354 1870 1321 904 1681 1895 1891 hexitol 858 656 825 774 760 549 476 684 892 569 689 1239 719 1032 745 776 781 630 605 690 863 532 591 631 885 737 635 685 571 673 877 659 574 877 603 746 798 694 751 917 752 655 732 663 604 551 600 675 heptadecanoic acid 1760 2343 4272 2373 3108 2773 4757 3696 2570 2794 2081 2359 3190 1757 4608 2124 1970 2367 2357 4569 2516 4527 2626 1563 2351 1746 2190 1773 2721 2874 2714 3094 2548 2402 1832 2834 2152 1919 2033 1571 2311 2063 1917 2682 2035 1707 2130 2639 glycolic acid 671 744 403 1110 863 705 241 1167 802 1279 1180 1073 1031 739 462 637 649 512 952 741 1130 908 568 553 827 1038 376 895 1500 1252 866 914 709 747 475 713 796 888 570 977 1221 837 783 852 686 658 290 982 glycine 22597 11855 9796 19379 13872 7303 8298 10384 18610 12810 12969 16046 13442 18311 9721 16857 12047 8748 13983 6975 15988 10465 14672 16684 16326 11740 11131 15076 11811 11772 13397 13092 13592 15823 14010 12387 18181 17732 17946 18992 16087 20401 16628 15248 20838 15698 12724 14673 glycerol-alpha-phosphate 96 177 183 117 136 136 370 153 100 118 184 107 197 132 205 34 145 132 127 237 78 173 116 141 143 242 121 131 167 171 168 122 166 134 107 175 130 165 136 78 125 116 157 121 117 189 81 112 glycerol 30449 23893 27042 26732 35040 28877 40082 24269 29388 19607 31562 36608 29641 32523 40630 35161 18878 20616 25367 29990 29764 30930 8384 23405 27813 47325 24142 44083 49917 22991 30317 7719 29787 26936 49238 28317 27103 15157 47624 49769 31185 25308 21036 35195 27455 51935 36554 16177 glyceric acid 3006 2824 2630 2122 3048 2022 1216 1664 913 670 488 1091 922 1374 909 610 492 616 1025 598 905 570 518 593 718 1054 607 749 745 699 824 794 379 642 540 708 538 646 729 660 532 709 595 649 598 615 550 804 glutamine 47564 33334 5423 27209 34334 32348 45152 41474 42503 24515 48832 22592 48677 57586 25746 55222 72475 35110 29353 59094 24506 43138 59651 64954 33703 29781 40584 22357 42621 29471 24724 31306 51368 58200 69844 42456 72226 52410 21377 61766 36207 80368 71225 63181 81852 68439 54536 17878 glutamic acid 6635 3620 2750 4502 3863 1576 2237 1880 1097 626 736 922 902 995 538 891 652 556 569 630 838 548 597 853 1108 423 695 613 528 333 337 614 644 718 664 653 948 1271 829 1233 785 1112 642 647 622 909 642 442 glucose 209545 123133 190003 229820 146762 241432 147239 153682 222514 207365 151337 246606 147002 264013 69884 178471 193094 220811 307045 52738 214101 167478 190634 158447 172647 240439 158279 158349 187235 163670 208745 180896 157892 214395 174533 185126 209289 215777 164116 217567 215976 199671 197370 167745 215952 171000 177704 184706 fumaric acid 113 133 178 89 90 118 251 122 142 116 157 169 112 206 259 86 141 121 165 305 88 153 105 121 175 131 102 140 121 111 158 56 129 104 134 103 142 55 136 112 213 202 107 141 96 113 68 143 fructose 153 139 214 47 93 370 626 650 1213 469 488 556 406 631 522 235 357 683 1967 79 748 3504 354 635 1181 6916 1018 527 611 895 1251 690 222 200 861 526 285 281 340 460 246 224 393 240 998 328 253 319 ethanolamine 5627 6806 6933 8397 6627 5988 7312 6937 7849 7148 6392 6876 8029 8433 8988 5807 7410 7754 8339 8144 7743 6665 5068 5996 8018 9845 6614 6970 7660 6045 8017 6361 6254 6960 7276 6440 7239 6650 6910 6334 7422 6106 6620 6403 5616 6600 6366 6692 erythritol 844 684 730 1051 913 869 996 1046 781 861 759 1387 1050 1319 1097 763 688 1054 1243 999 1109 742 386 826 800 971 759 908 849 904 899 1007 802 822 819 787 666 937 1001 885 884 534 775 395 505 691 631 756 dehydroabietic acid 350 507 518 455 524 528 592 559 314 386 793 194 269 259 607 445 304 394 278 907 287 431 395 433 407 344 329 439 569 402 448 347 581 467 852 470 551 337 436 491 521 622 489 418 447 615 360 455 cystine 2480 1132 1679 1734 1232 603 1061 1513 5816 4317 3258 2839 3456 5002 2681 5363 5095 2294 2646 3457 3022 3974 4399 5295 3667 3900 3368 2776 4049 3315 2149 4220 3318 4574 3827 3802 5306 5988 3002 5085 4861 4705 4645 4172 4284 4038 3713 3456 creatinine 2564 1194 652 908 1386 2691 1736 1137 2771 1236 2070 172 2092 1982 1416 2560 2030 2068 1750 1848 945 2594 3069 3149 1632 3393 1875 1576 1127 1126 2149 988 1043 2439 3365 2006 2813 1152 1196 2332 1135 3234 2534 2833 3451 2879 1042 536 citric acid 19922 15944 18145 15731 13382 9376 13419 11947 16197 14817 12449 17227 14604 21412 10315 15367 19137 9629 15127 12289 17622 8255 15483 15309 15609 13549 12992 12904 16624 13215 21498 15763 13162 15264 15555 16973 17348 14975 13428 13138 15744 17652 15447 16251 20691 11398 13781 14633 cholesterol 10473 15704 20150 12902 15821 18134 24689 15846 13647 14522 15968 11514 22890 10993 30877 14680 15777 16014 14086 27059 12188 11494 13675 13760 16197 13092 14798 12935 15932 12793 16942 12457 15604 16439 16329 13612 15827 12077 14285 17628 16159 16356 15629 14638 15339 16614 13889 13392 capric acid 225 492 254 339 425 339 447 519 301 305 268 280 409 339 588 250 369 287 456 865 360 218 199 202 305 378 56 370 340 184 474 316 383 312 286 279 446 284 467 282 334 218 393 237 247 182 312 219 butane-2,3-diol NIST 11517 6493 3700 4190 8482 7159 8593 12300 5944 3345 7671 8373 7963 6973 5922 8454 4498 7069 5071 8557 10594 4289 1109 7405 7621 11093 6563 11710 11542 15251 12709 6805 6238 5840 6877 6125 1932 7176 7688 3530 1173 1318 5703 1443 759 3414 2488 4715 beta-alanine 146 344 202 295 198 206 378 291 156 133 136 150 290 218 308 167 177 273 300 425 151 153 146 130 65 212 176 304 249 212 206 284 197 166 138 165 174 158 307 167 168 191 171 137 140 99 203 252 benzoic acid 1921 3706 2861 3046 3397 3153 4496 3872 1979 3642 3381 2410 3213 2108 3977 2101 2540 2412 1715 4015 2631 2274 2203 2741 3467 2560 2770 3341 3541 2960 2656 2812 2985 2609 2513 2558 3362 2477 2998 2424 3710 2935 2694 2693 2494 3164 1775 3296 behenic acid 428 709 1043 739 964 920 988 1235 586 778 784 422 1788 390 1070 564 508 6753 481 1236 582 1025 548 571 828 431 709 432 963 953 594 687 613 903 803 558 810 557 413 428 999 850 542 758 526 660 6863 1115 asparagine 437 354 266 319 291 500 489 414 686 359 527 215 454 401 520 510 471 390 333 604 238 423 416 664 454 532 534 344 385 353 371 248 426 646 630 379 573 450 309 492 318 615 426 509 495 403 520 199 arachidonic acid 898 874 1064 558 895 1163 1474 602 588 600 511 650 986 631 1993 512 766 611 669 1363 528 343 620 413 858 722 577 619 659 417 963 583 787 709 419 660 830 391 657 415 534 577 447 724 470 458 380 451 arachidic acid 2121 2250 5249 3073 4112 2562 3528 4194 1385 2558 2482 1567 4716 1914 3631 3445 1596 20894 2018 3409 2508 7422 2218 2398 2220 1569 1993 1443 2577 3179 956 3218 1935 3107 1988 1895 2060 2317 1379 1723 2328 2076 1932 2653 3072 1945 15330 3307 aminomalonate 841 649 829 1200 853 391 820 726 1193 629 790 2487 1375 1842 1213 778 1051 615 995 1435 1014 387 416 521 1041 662 776 922 675 641 876 977 738 721 580 854 1052 1741 1180 1120 1149 640 1064 722 882 1080 747 891 alloxanoic acid NIST 136 223 288 345 207 167 225 326 95 284 162 2341 207 82 172 121 166 146 101 139 310 104 100 97 279 124 213 135 271 215 85 242 206 95 58 212 123 117 322 111 345 134 178 80 120 122 143 470 alanine 79285 70602 37671 113375 65247 36909 50910 58098 77376 81483 56564 113884 59129 96389 23135 75788 65943 67149 75275 61389 71987 51828 61124 66292 89003 66515 76335 67428 58576 53304 67196 78025 69166 61333 71964 47881 71576 121210 69619 95167 83901 90660 81758 58112 65568 70420 65487 70625 acetoacetate 167 424 214 353 348 438 856 427 7648 3441 3970 2188 1859 2236 3360 1343 2024 2492 4785 5102 5060 1851 5001 5022 4661 11039 4434 5053 3460 3338 5212 3796 2795 1837 3698 6080 4791 889 1898 639 1471 672 734 4438 981 696 598 1787 3-hydroxybutyric acid 169969 76886 42774 19123 68690 111728 73587 27799 93827 53415 74638 36572 18800 31555 60948 46627 64127 29111 29701 37640 55186 7816 111935 57771 64303 48965 38395 112243 58453 48375 87206 56380 48471 56768 50261 122574 89729 15660 39353 5879 46211 22129 13447 159297 41497 9847 12923 32264 3-hydroxybutanoic acid 2662 1380 1332 1088 1439 2377 1456 1030 1784 1503 1256 1670 971 1677 1700 1096 1597 1419 1726 1464 1635 849 1607 1401 1466 1601 1285 1609 1399 1234 1419 1570 1356 1425 1023 1741 1683 861 1487 1077 1155 1045 1213 1758 1161 909 1112 1102 2,4-diaminobutyric acid 132 660 623 1571 727 133 577 773 156 735 633 3687 508 123 404 272 396 291 455 415 395 149 157 159 480 232 343 416 353 432 191 555 309 213 170 272 219 574 355 383 1175 256 275 246 176 252 229 517 2,3-dihydroxypyridine 81 51 142 211 135 88 297 208 112 162 291 1479 180 64 190 76 55 78 96 152 127 118 111 98 121 107 103 192 144 155 135 56 92 89 89 73 114 151 131 163 210 115 79 138 83 131 65 198 2-ketoisocaproic acid 9954 2224 2399 4224 1885 5879 2574 1942 2769 2220 2198 12805 11744 14640 17136 2393 2525 1790 2854 4481 1564 1939 2523 2271 1752 4520 1737 2283 2296 2344 1364 1684 2524 2227 1720 2335 2754 1914 2087 1596 2147 2467 2247 2565 1722 1968 2522 2309 2-hydroxyvaleric acid 1466 3613 1045 1325 1312 1910 1518 1542 1120 1264 1244 1607 1477 1494 2482 1161 1460 1282 1198 1577 1302 934 1092 1286 1384 994 1134 1179 1436 1456 743 1168 1066 866 1170 967 1341 966 1346 635 841 1429 1259 1062 1089 925 1004 1107 2-hydroxybutanoic acid 53736 41150 17416 23822 32282 49426 36446 28284 43400 29760 26706 28016 20541 32609 19997 36489 41652 15481 22207 27146 37235 13609 39414 36519 33993 32705 26848 45268 30581 33097 49302 42013 30746 31304 27455 36224 40227 21005 13382 16044 29517 24895 23982 41985 24969 12663 17963 21624 2-deoxytetronic acid NIST 4349 3123 3851 3431 3371 3350 3213 2979 4795 3203 3349 5831 3379 4936 5558 3604 3356 3099 3634 3250 4871 2083 2415 4205 4284 3893 2966 4350 4466 4639 4232 5025 3358 4201 3546 3565 3950 2707 3198 2405 2659 2935 3702 3223 2030 2231 2916 3106 2-deoxyerythritol 1195 1134 1002 895 1046 866 1167 1205 1108 1100 1707 1293 1648 1323 1760 972 814 1310 1127 1524 927 668 619 1031 1424 1389 1257 1417 1835 1255 1522 968 1027 953 1085 1117 1121 1588 791 1252 739 958 1424 760 645 868 1177 1248 1,5-anhydroglucitol 10841 7884 10795 13225 9054 12031 11614 9179 13296 11403 11007 19277 11886 17340 11297 10076 11500 13972 18768 11779 13130 8358 9199 9971 10344 13392 9676 10407 11960 10068 12536 11509 10456 11756 11412 11564 11889 12268 10544 12560 12453 10780 12402 11161 11778 11204 10422 11765 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID xylulose NIST 553450 173 xylose 546699 307 valine 313502 144 uridine 856709 224 uric acid 730691 441 urea 290193 171 tyrosine 671252 218 tryptophan 780482 202 trans-4-hydroxyproline 484934 140 tocopherol gamma- 1026121 223 tocopherol alpha- 1067809 237 threonine 409568 218 threonic acid 497572 292 threitol 467595 217 taurine 556690 326 sucrose 915139 271 succinic acid 370608 247 stearic acid 787622 117 shikimic acid 611100 204 serine 395020 218 pyrophosphate 326948 110 pseudo uridine 813899 217 proline 364716 142 phosphate 345365 314 phenylethylamine 510327 174 phenylalanine 537804 218 pelargonic acid 399229 117 parabanic acid NIST 464991 100 palmitoleic acid 706508 117 palmitic acid 713809 313 p-cresol 280360 165 oxoproline 485935 156 oxalic acid 260513 190 ornithine 619548 142 oleic acid 781527 129 nicotinic acid 353934 180 N-methylalanine 286855 130 N-acetylornithine 697086 174 N-acetylmannosamine 735323 319 N-acetylglycine NIST 356109 174 myristic acid 634414 117 myo-inositol 730022 305 methionine sulfoxide 637588 128 methionine 483560 176 methanolphosphate 289520 241 mannose 645856 205 malic acid 463180 233 lyxitol 573587 217 lysine 663483 156 linoleic acid 777414 150 leucine 346357 158 lauric acid 547906 117 lactic acid 217657 191 isothreonic acid 489385 292 isoleucine 359251 158 isoheptadecanoic acid NIST 737927 117 isocitric acid 616323 245 indole-3-lactate 764586 202 indole-3-acetate 684929 202 hydroxylamine 253158 146 hydroxycarbamate NIST 325948 278 histidine 663790 154 hippuric acid 636836 206 hexuronic acid 667373 160 hexonic acid 698302 217 hexitol 704741 217 heptadecanoic acid 751309 117 glycolic acid 227636 177 glycine 368707 248 glycerol-alpha-phosphate 590747 357 glycerol 344466 205 glyceric acid 377495 189 glutamine 600315 156 glutamic acid 529100 246 glucose 659798 319 fumaric acid 390775 245 fructose 639442 307 ethanolamine 344719 174 erythritol 471922 217 dehydroabietic acid 850374 239 cystine 804619 218 creatinine 502599 115 citric acid 617342 273 cholesterol 1078536 329 capric acid 451790 229 butane-2,3-diol NIST 205778 117 beta-alanine 435564 248 benzoic acid 339067 179 behenic acid 920648 117 asparagine 553078 188 arachidonic acid 834339 91 arachidic acid 856421 117 aminomalonate 455754 218 alloxanoic acid NIST 584472 331 alanine 243971 116 acetoacetate 252451 89 3-hydroxybutyric acid 278829 191 3-hydroxybutanoic acid 278969 177 2,4-diaminobutyric acid 441621 100 2,3-dihydroxypyridine 373895 240 2-ketoisocaproic acid 310761 89 2-hydroxyvaleric acid 309587 131 2-hydroxybutanoic acid 259536 131 2-deoxytetronic acid NIST 390517 117 2-deoxyerythritol 354388 117 1,5-anhydroglucitol 633969 217 METABOLITES_END #END