#METABOLOMICS WORKBENCH ryanfunk_20210518_105432_mwtab.txt DATATRACK_ID:2649 STUDY_ID:ST001815 ANALYSIS_ID:AN002944 PROJECT_ID:PR001148 VERSION 1 CREATED_ON May 18, 2021, 3:29 pm #PROJECT PR:PROJECT_TITLE Metabolic Markers of Methotrexate Response in Juvenile Idiopathic Arthritis PR:PROJECT_TYPE Clinical PR:PROJECT_SUMMARY Association of changes in the plasma metabolome with clinical response to PR:PROJECT_SUMMARY methotrexate in children with juvenile idiopathic arthritis. PR:INSTITUTE University Of Kansas PR:DEPARTMENT Pharmacy Practice PR:LABORATORY Funk PR:LAST_NAME Funk PR:FIRST_NAME Ryan PR:ADDRESS 2106 Olathe Boulevard, Kansas City, Kansas, 66160, USA PR:EMAIL ryanfunk@kumc.edu PR:PHONE 9139456904 PR:FUNDING_SOURCE KL2TR002367 #STUDY ST:STUDY_TITLE Metabolic Markers of Methotrexate Response in Juvenile Idiopathic Arthritis ST:STUDY_TYPE Clinical ST:STUDY_SUMMARY Plasma from children with juvenile idiopathic arthritis collected pre-treatment ST:STUDY_SUMMARY and following 3 months of treatment with methotrexate were submitted for ST:STUDY_SUMMARY metabolomic profiling to the NIH West Coast Metabolomics Center. ST:INSTITUTE University Of Kansas ST:DEPARTMENT Pharmacy Practice ST:LABORATORY Funk Lab ST:LAST_NAME funk ST:FIRST_NAME ryan ST:ADDRESS 2106 Olathe Boulevard ST:EMAIL ryanfunk@kumc.edu ST:PHONE 9135885000 ST:NUM_GROUPS 1 ST:TOTAL_SUBJECTS 30 ST:NUM_MALES 9 ST:NUM_FEMALES 21 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 1.8 to 17 years SU:GENDER Not applicable #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 - 2.0 Subject:2 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 8.0 Subject:8 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 9.0 Subject:9 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 10.0 Subject:10 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 11.0 Subject:11 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 12.0 Subject:12 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 14.0 Subject:14 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 20.0 Subject:20 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 22.0 Subject:22 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 24.0 Subject:24 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 25.0 Subject:25 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 29.0 Subject:29 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 30.0 Subject:30 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 35.0 Subject:35 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 36.0 Subject:36 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 37.0 Subject:37 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 38.0 Subject:38 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 40.0 Subject:40 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 45.0 Subject:45 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 49.0 Subject:49 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 50.0 Subject:50 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 51.0 Subject:51 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 58.0 Subject:58 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 59.0 Subject:59 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 60.0 Subject:60 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 61.0 Subject:61 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 62.0 Subject:62 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 63.0 Subject:63 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 64.0 Subject:64 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 66.0 Subject:66 | Timepoint:- SUBJECT_SAMPLE_FACTORS - 2.3 Subject:2 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 8.3 Subject:8 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 9.3 Subject:9 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 10.3 Subject:10 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 11.3 Subject:11 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 12.3 Subject:12 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 14.3 Subject:14 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 20.3 Subject:20 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 22.3 Subject:22 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 24.3 Subject:24 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 25.3 Subject:25 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 29.3 Subject:29 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 30.3 Subject:30 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 35.3 Subject:35 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 36.3 Subject:36 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 37.3 Subject:37 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 38.3 Subject:38 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 40.3 Subject:40 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 45.3 Subject:45 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 49.3 Subject:49 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 50.3 Subject:50 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 51.3 Subject:51 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 58.3 Subject:58 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 59.3 Subject:59 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 60.3 Subject:60 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 61.3 Subject:61 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 62.3 Subject:62 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 63.6 Subject:64 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 64.3 Subject:64 | Timepoint:3 SUBJECT_SAMPLE_FACTORS - 66.3 Subject:66 | Timepoint:3 #COLLECTION CO:COLLECTION_SUMMARY Venous blood samples were collected in K2-EDTA containing tubes prior to CO:COLLECTION_SUMMARY initiation of MTX and at the patient’s routine 3 month follow up clinic visit CO:COLLECTION_SUMMARY along with routine laboratory blood draws. Venous blood samples (10 mL) CO:COLLECTION_SUMMARY collected at each timepoint were separated into plasma and cellular fractions by CO:COLLECTION_SUMMARY centrifugations at 2,000 RPM in a Beckman tabletop centrifuge for 10 minutes. CO:COLLECTION_SUMMARY The resulting supernatant (i.e. plasma fraction) was separated into aliquots and CO:COLLECTION_SUMMARY stored at -80 ºC prior to analysis. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ CO:ADDITIVES K2EDTA #TREATMENT TR:TREATMENT_SUMMARY Plasma samples were acquired from a single-center prospective cohort of JIA TR:TREATMENT_SUMMARY patients. The study included patients diagnosed with JIA requiring initiation of TR:TREATMENT_SUMMARY MTX for inadequately controlled disease without the need for biological therapy TR:TREATMENT_SUMMARY at initiation. Diagnosis of JIA was established based on the Edmonton 2001 TR:TREATMENT_SUMMARY International League of Associations of Rheumatology (ILAR) criteria for JIA. TR:TREATMENT_SUMMARY Patients were initiated on a standardized MTX dose of 15 mg/m2 weekly by TR:TREATMENT_SUMMARY subcutaneous or oral administration along with 1 mg folic acid daily. Concurrent TR:TREATMENT_SUMMARY medications allowed included nonsteroidal anti-inflammatory drugs (NSAIDs) and TR:TREATMENT_SUMMARY daily low-dose steroids (the lesser of 0.2 mg/kg/day or 10 mg). Intra-articular TR:TREATMENT_SUMMARY steroid injections (IASI) were allowed, however injected joints were counted as TR:TREATMENT_SUMMARY “active” at follow up to reduce the potential bias resulting from IASI. TR:TREATMENT_COMPOUND Methotrexate TR:TREATMENT_ROUTE Oral or Subcutaneous TR:TREATMENT_DOSE 15 mg/m^2 TR:TREATMENT_DOSEDURATION 3 months #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma samples were sent to the West Coast Metabolomics Center and were SP:SAMPLEPREP_SUMMARY processed on laboratory Standard Operating Procedures for Sample Preparation of SP:SAMPLEPREP_SUMMARY Blood Plasma or Serum Samples for Lipidomic, Biogenic Amine, and Primary SP:SAMPLEPREP_SUMMARY Metabolomic Analysis using a biphasic MeOH/MTBE/Water extraction procedure. The SP:SAMPLEPREP_SUMMARY upper organic phase was used for lipidomics analysis and the aqueous phase was SP:SAMPLEPREP_SUMMARY used for analysis of primary metabolism and biogenic amines. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Primary Metabolism CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus IV GC CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general_.pdf #MS MS:INSTRUMENT_NAME Leco Pegasus IV TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE NEGATIVE MS:MS_COMMENTS MS acquisition, data processing, and feature assignments were conducted at the MS:MS_COMMENTS West Coast Metabolomics Center. Please reference the attached protocols. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Height Intensity MS_METABOLITE_DATA_START Samples 10.3 10 11.3 11 12.3 12 2.3 2 20.3 20 25.3 25 36.3 36 37.3 37 51.3 51 59.3 59 60.3 60 62.3 62 63.6 63 8.3 8 9.3 9 14.3 14 22.3 22 24.3 24 29.3 29 30.3 30 35.3 35 38.3 38 40.3 40 45.3 45 49.3 49 50.3 50 58.3 58 61.3 61 64.3 64 66.3 66 Factors Subject:10 | Timepoint:3 Subject:11 | Timepoint:3 Subject:12 | Timepoint:3 Subject:2 | Timepoint:3 Subject:20 | Timepoint:3 Subject:25 | Timepoint:3 Subject:36 | Timepoint:3 Subject:37 | Timepoint:3 Subject:51 | Timepoint:3 Subject:59 | Timepoint:3 Subject:60 | Timepoint:3 Subject:62 | Timepoint:3 Subject:64 | Timepoint:3 Subject:8 | Timepoint:3 Subject:9 | Timepoint:3 Subject:14 | Timepoint:3 Subject:22 | Timepoint:3 Subject:24 | Timepoint:3 Subject:29 | Timepoint:3 Subject:30 | Timepoint:3 Subject:35 | Timepoint:3 Subject:38 | Timepoint:3 Subject:40 | Timepoint:3 Subject:45 | Timepoint:3 Subject:49 | Timepoint:3 Subject:50 | Timepoint:3 Subject:58 | Timepoint:3 Subject:61 | Timepoint:3 Subject:64 | Timepoint:3 Subject:66 | Timepoint:3 xylulose NIST 299 318 312 486 327 361 380 277 228 296 336 239 330 312 356 138 285 350 114 432 214 274 313 178 211 259 170 374 132 664 453 349 320 121 318 208 191 197 288 218 271 348 237 342 202 386 351 269 304 353 280 119 192 291 251 368 243 169 357 248 xylose 1156 578 1727 641 1095 784 871 849 901 501 934 461 1444 820 5930 1005 1047 917 816 1515 916 1304 1444 992 752 972 555 747 6558 1063 532 636 1076 716 879 564 589 753 1952 473 674 628 2644 624 886 1370 607 862 544 775 590 1138 856 1281 755 951 619 999 861 787 xylitol 288 217 448 442 427 230 424 433 361 288 370 185 417 334 334 284 563 518 170 563 351 574 362 400 267 632 565 366 348 310 328 632 327 430 257 355 247 286 271 280 222 389 240 352 217 545 236 310 255 243 337 403 326 485 403 556 229 361 363 292 valine 52156 107991 44191 74964 46752 59352 75296 127720 72696 70281 104614 61394 53666 86497 70551 42116 52304 73566 65622 40474 55725 58205 64745 64826 97845 90258 34604 109823 82187 79335 47764 54206 73964 76002 77380 96487 90903 84394 49154 66927 86897 128058 96535 83354 93068 63642 51255 54443 156989 63650 114352 97481 59648 60310 106291 52468 74765 60137 74163 72130 uric acid 15378 14379 11329 16371 22021 19888 49195 30431 19341 17633 12283 7147 18195 15241 5108 5578 15640 11745 7448 9394 13022 11715 17929 34406 13664 26071 15777 9572 6240 7133 8430 6676 25617 14054 12711 13388 11310 12760 11149 7037 14966 27290 5885 6522 11530 6130 19346 15507 12483 11522 15846 11130 11178 12042 15284 16351 28223 11734 19169 12206 urea 250771 239831 405836 274575 234189 364301 268978 231445 180451 273337 360766 210018 422775 288499 345243 237479 408285 435004 180030 504638 268938 257893 259966 315169 176872 473981 293498 199788 312803 368617 321721 360406 208938 332806 326535 323657 247544 247928 322415 342065 254472 278638 234284 297413 232533 431979 359564 370513 270561 295355 203379 274043 262631 363680 237491 357325 352127 285493 170050 221458 UDP-glucuronic acid 277 133 2362 323 532 410 149 126 263 301 240 453 213 214 210 520 263 1595 78 717 462 184 1044 207 109 668 533 250 992 755 353 175 165 253 282 261 446 221 1249 1082 273 313 646 167 320 474 189 640 168 354 270 282 240 331 124 289 319 134 290 515 tyrosine 10892 22795 10430 14467 9337 17676 17344 22521 23414 31120 10874 8355 17280 15096 6438 10320 16589 11803 3769 4393 17402 2718 17732 19144 14320 23712 11348 27645 15012 8989 21698 17086 12226 14457 19643 23080 17066 19229 12402 10280 17260 28344 11991 15116 12047 8295 7509 9893 17145 20656 14361 29154 9774 13036 19017 12840 12763 12480 11832 12652 tryptophan 15391 14289 5162 6718 3264 6935 22859 12977 25568 11748 6704 11443 21755 7159 1953 12487 19031 550 1430 1657 8548 567 5201 21099 8646 13586 9049 11045 4631 5013 16692 14364 2029 20544 17416 21362 8088 10675 13100 17630 12428 24198 5447 17078 3064 1428 7114 7706 18816 5729 23705 13434 1101 25232 8181 21671 26412 11230 5656 3658 trans-4-hydroxyproline 3423 6085 10416 2767 4200 2402 2222 2475 3085 2640 2891 3064 3979 2940 4109 8094 4995 4145 5275 3788 2901 4189 3377 5329 3780 2333 2665 2749 2951 4070 13874 4305 3466 4902 3341 3577 4412 2760 4628 4367 3107 2799 3599 2606 5279 5972 3497 4651 4139 2518 4439 3546 4822 3587 4855 4358 3291 2576 3307 2788 tocopherol gamma- 820 432 561 1080 808 886 1567 1092 1195 711 1622 1025 907 817 626 1323 594 721 181 522 573 1241 360 653 553 522 1653 832 478 487 341 310 625 1410 471 323 314 715 811 1319 621 741 402 336 897 778 448 950 444 448 1233 820 820 801 752 1283 808 642 1213 632 tocopherol alpha- 2714 1580 4382 2680 2241 1871 2847 1957 3505 2356 4481 1955 5180 3079 3098 2704 4916 3190 1493 3055 2802 2926 3775 2961 2614 3396 3993 1481 3991 2404 2387 2525 2036 2384 3141 2287 3556 3299 3500 5240 2985 2572 2013 3601 2334 2916 4401 4042 1864 3736 1886 3491 2804 2784 2766 3257 3677 3154 2388 2581 threonine 5351 10201 6745 11833 13997 7354 6436 6607 8773 8994 14641 15301 8195 9231 9709 7440 6556 6641 5921 5718 10098 7714 7599 12617 12705 5809 5624 11224 7313 8567 10469 8999 15378 16027 14058 12035 14965 11491 6723 6839 16548 11483 11774 9363 17694 12594 4946 8490 14247 17286 20484 11397 11119 11025 21040 8819 8084 7657 12880 10892 threonic acid 2577 2213 4708 2162 1590 2453 1336 644 4278 1742 3408 975 2879 1328 2365 2930 4657 1757 707 1458 1849 1359 2834 544 1506 1727 3012 750 3645 3791 2439 3204 2620 1484 2205 3038 3216 2332 2898 2893 2123 1984 2581 2390 1320 1358 4278 2711 1917 4052 1570 1720 1265 3241 3171 1486 5011 3934 2157 2039 threitol 398 334 941 225 523 560 313 488 316 420 430 253 488 370 973 393 656 448 553 793 475 471 482 661 370 603 342 365 1709 630 483 406 552 314 581 365 245 283 589 297 525 371 959 555 415 598 504 877 407 519 445 485 449 422 369 371 490 763 327 397 taurine 131 302 141 249 58 80 143 108 80 139 326 433 111 689 443 763 121 122 123 150 329 96 240 91 339 185 124 368 124 147 121 613 292 192 289 337 984 3435 105 167 446 183 204 197 79 127 74 305 296 223 372 99 124 67 1374 254 111 512 188 352 sucrose 134 193 18316 633 10194 3548 251 552 223 406 254 310 752 82 347 983 241 861 239 548 339 3568 705 245 276 628 484 251 601 746 1397 9223 633 465 273 454 1102 112 521 1244 569 229 288 194 385 1127 665 713 335 203 60 380 204 423 130 206 293 4926 517 400 stearic acid 92406 61775 112786 126001 67275 120803 98021 132578 84757 86474 86317 81991 149889 144204 88930 102616 100955 119222 71253 165981 97879 113749 111975 104300 92439 73682 96104 99561 115149 94809 86020 76080 82854 113877 85659 115657 75341 81336 104219 171514 91350 86673 64152 153773 84232 120284 126480 153884 74082 120514 80639 85727 87239 93372 82985 146961 111738 110694 81494 66615 sorbitol 1099 1140 2446 1874 1548 1836 1360 1207 4835 1838 1318 1163 1467 843 491 1398 1323 2133 206 2382 1937 1261 2143 1212 286 1402 847 1714 1702 1260 1499 676 1598 1250 1239 1535 1667 1402 1337 1275 1260 1014 683 1059 682 982 1355 1364 792 1906 1129 1035 2848 1575 823 1424 1377 1373 1157 1552 serine 27499 24677 30275 23614 23553 19673 17665 14014 23729 28277 25122 16508 35920 23919 23987 36882 38376 18602 15112 15780 24056 18514 13888 38105 31068 16646 22805 23288 22856 31269 31909 27565 26693 37355 27388 28554 32793 22460 30687 29873 25597 25664 28216 23524 30408 22073 20887 29843 30757 33089 31448 43739 33506 42837 22101 29921 27976 26398 21371 19564 ribose 399 412 393 540 963 483 376 367 436 339 551 418 439 288 261 470 560 200 130 475 357 538 549 313 277 672 411 189 440 677 497 422 362 522 408 635 294 278 274 456 360 399 287 387 375 227 231 305 507 456 388 424 387 406 402 628 509 454 544 380 ribonic acid 206 182 209 215 154 116 239 104 292 99 248 124 249 184 150 126 100 257 117 373 247 178 249 122 115 125 238 185 1285 164 278 209 213 254 233 228 187 114 305 111 197 145 143 360 197 198 245 429 74 186 144 339 199 90 317 313 219 288 228 88 ribitol 400 311 509 437 554 393 279 443 291 342 420 384 351 357 272 377 806 435 184 478 355 217 501 366 237 486 483 339 598 685 440 424 365 540 359 443 459 329 554 484 316 405 381 372 373 686 350 632 307 1053 335 350 522 441 247 639 403 379 334 340 raffinose 221 39 212 167 194 255 224 100 219 282 201 215 175 84 274 656 227 158 55 260 117 143 201 176 59 123 71 130 207 208 328 719 289 377 173 311 232 603 249 391 101 140 105 107 82 173 104 523 323 369 239 210 167 205 136 252 125 301 321 142 pyrrole-2-carboxylic acid 322 372 694 592 850 973 580 941 497 753 604 719 656 729 2111 431 543 1483 187 1478 777 800 629 477 319 460 456 544 1205 1211 551 391 646 582 645 316 254 372 521 517 902 296 332 415 654 1346 554 792 382 679 369 730 924 523 607 452 414 730 526 784 pyrophosphate 6232 3204 8374 3639 7678 5656 5368 1065 4239 4331 7599 7272 12036 8326 15721 9211 7148 5021 1205 8669 5946 9889 5296 5091 3725 2380 2896 2949 6974 5716 8617 9162 7487 6336 7206 3965 9131 9470 4196 5982 6463 1768 5618 2646 4326 8229 2004 16684 6097 3234 4688 5276 3975 3506 9877 7185 2547 9997 6512 4047 pseudo uridine 1023 800 1087 1270 1554 1374 1727 1285 1105 930 992 530 1011 870 841 860 1207 1220 636 1087 979 1129 1494 1641 968 1565 1331 970 859 885 1129 951 1560 1040 999 1132 764 1212 1269 965 1077 1242 886 1440 1075 1165 1339 1406 895 1107 842 1295 864 805 861 1259 1253 1085 1208 920 proline 43517 87760 21561 10779 19375 8864 21114 26571 19728 18759 13091 29967 9952 20621 75844 124953 29195 5437 16846 2000 14208 4214 15329 26225 33341 23762 11955 54928 9890 13051 32941 33403 16624 15737 31742 47227 67368 75725 17583 8314 23050 53176 83438 32836 10818 5834 3279 15395 53684 38611 42389 22248 6819 25168 57760 14919 16684 14107 23173 20414 phosphoethanolamine 364 286 586 466 1068 494 477 156 259 350 787 570 381 1085 1050 272 388 580 234 458 527 891 313 329 294 276 243 326 556 576 441 455 536 609 518 176 454 465 366 466 590 346 296 96 491 841 232 898 260 232 334 603 484 158 938 344 298 758 483 468 phosphate 107688 95323 97259 79837 97685 92924 71106 62990 93883 61687 81735 40982 97430 59198 81090 99590 143961 76066 190289 108119 60169 106877 77512 93748 103339 115621 88094 43353 129138 110790 88652 115506 91841 56323 96836 94043 79309 88058 103037 108403 78351 95162 85803 79893 108358 123163 120102 117431 125262 68413 54020 118938 66779 80365 63124 103992 97077 108732 73466 82010 phenylalanine 14440 14349 11321 9208 16855 12679 13461 14509 15241 17623 10927 9249 22558 10749 9120 12243 20393 11195 9317 9105 16536 8886 12935 16415 16881 21020 10192 17378 13721 14450 14770 17359 10585 12388 11319 12877 16911 12797 11157 11302 12503 14309 15013 9169 17577 15670 8712 14758 16505 10775 13698 19779 13811 16694 17055 14729 14302 13150 10145 10377 parabanic acid NIST 660 967 2059 3451 2514 2781 1023 1768 911 1558 2668 1326 1322 3311 2880 713 1010 5339 821 5362 2132 4385 1263 1262 688 739 1377 1821 2958 2839 1347 880 2881 1238 2038 1122 811 796 1224 1657 2988 1086 534 1617 2145 4278 3053 1903 1035 1334 857 2084 3198 971 1584 679 1502 2067 1990 2392 palmitoleic acid 203 88 209 395 101 141 1555 267 250 187 668 131 503 192 430 145 246 235 1368 760 125 188 126 88 420 186 679 212 65 189 111 138 105 246 58 395 222 142 167 358 144 247 154 1351 92 162 1693 404 162 117 222 379 296 67 66 81 341 125 113 130 palmitic acid 22047 15359 28357 30362 20827 25801 29267 30271 21979 19291 25875 18173 41388 28327 25414 21789 28539 31237 26882 48451 22561 27677 23868 24385 28162 20057 31860 24050 28669 25747 20547 19759 21192 28447 18987 25008 21215 22508 26376 40641 20323 21452 19532 47526 23032 29688 46799 41213 19605 25757 21140 25105 25307 23195 21623 34926 30326 29202 20181 17723 oxoproline 47255 47569 40344 46497 76153 42738 47855 30564 34007 41220 57198 41863 68794 47075 75876 67929 87315 69894 112853 74212 51590 81577 59006 70360 81818 44312 48455 36809 54575 65954 55641 63662 63598 77462 55550 56978 69670 57567 58441 57403 53354 60827 76491 49583 89131 108632 58605 88679 54734 43317 64358 57826 90336 61804 50683 68550 55747 49076 57821 59270 oxalic acid 19237 21082 40573 55636 41459 50216 21540 33643 19300 27100 43008 22820 35867 52583 48251 13091 23194 94377 19312 92956 37961 69662 25844 34739 21133 17435 28609 30571 46275 47266 28284 19163 44987 27796 36737 18616 17158 17049 30300 42316 50500 25482 15713 34156 47182 75233 58116 40905 20699 29231 18426 45666 52238 24240 27678 19246 35695 36832 29026 36770 ornithine 5818 14441 8214 7013 10451 9094 5411 11123 8043 12028 6522 7228 15304 14060 6006 9206 17126 5964 7169 4638 14641 5388 5913 26313 11817 12573 4455 10866 5593 5445 11541 8838 9164 8251 8951 10467 17349 8613 10781 6016 15737 3924 3253 8874 11908 10214 6048 14950 11185 12650 11635 15631 11903 10549 18133 13663 16024 7758 7653 9147 naproxen 183 39734 112764 91136 128 114630 182 34885 61823 129486 97 732 3637 47359 129 126 2168 77885 72 220 160895 102546 195050 159 86 52195 125868 89159 72639 114 148 154 1751 230 191 249 94539 78553 216 157 16687 183 103 243 90 254 12722 232 164 143743 123 124 130679 1646 29791 235 264 38172 99526 97824 N-acetylputrescine 434 622 593 741 561 798 544 243 622 358 625 304 750 449 455 549 1215 725 293 800 747 795 654 870 320 1021 486 709 696 443 699 639 666 831 595 475 599 713 1441 409 1062 973 639 466 902 1277 932 1446 544 659 608 731 471 713 906 1066 767 623 574 747 N-acetylornithine 260 338 632 523 353 465 303 482 388 399 559 302 1625 1622 1134 918 803 1539 403 1977 1822 1221 438 1360 1265 391 561 402 503 344 514 413 621 445 525 310 1065 771 2568 1069 2409 1383 854 1332 1172 1932 1098 1070 396 1114 304 956 1261 918 1790 1051 1028 519 321 316 myristic acid 623 562 592 1141 478 769 1470 993 824 506 1439 614 1544 721 780 520 739 1390 1796 2038 631 568 620 605 1440 528 1520 695 1003 692 609 616 544 800 888 1091 979 934 595 1225 558 686 593 2999 689 877 3306 1323 564 716 739 1625 810 522 491 983 874 927 487 494 myo-inositol 8233 5250 8521 5957 11062 8158 12817 7649 8465 5644 7759 4469 7239 6581 10229 8164 9611 9778 3467 8010 6141 8980 7753 9192 8715 7515 5751 5498 7741 8086 7796 7421 8139 6943 6878 6893 9640 9672 7135 8422 6204 6824 7820 8772 6396 9473 7302 11013 5933 5676 6383 12839 6504 8324 9096 4566 8114 8893 6329 6717 methyl O-D-galactopyranoside 1052 93 280 267 304 132 383 121 482 258 281 484 439 342 249 311 354 279 41 543 429 123 431 168 266 357 437 238 251 530 252 170 401 419 277 247 169 292 673 545 542 309 140 249 503 206 547 221 207 226 534 199 188 267 160 257 351 379 542 407 methionine 3504 4655 1707 2651 3090 2570 3526 2886 3655 3660 3461 3148 2915 3336 2783 2798 2455 1948 829 1560 3082 1989 2571 5008 2981 2547 1910 4684 2659 3535 3993 3051 4300 4347 3948 3637 3264 3483 2402 2684 3858 3686 2885 2842 5197 3343 2004 2919 4156 3637 5074 4847 3160 4217 5108 1723 2926 2906 3619 3401 methanolphosphate 1055 1171 1721 1058 946 1206 948 1070 1048 683 1424 399 1914 1505 1087 716 1435 1549 654 1600 1177 1451 1171 1285 1278 1133 679 1262 821 1114 1218 1177 1375 1019 1311 1039 798 1323 1330 1295 1307 1280 818 855 1151 1408 1238 1442 775 1330 1271 1128 897 1360 1035 1050 1480 1132 1047 849 mannose 9935 8051 4222 11673 13632 12232 14570 8685 20882 14433 11727 9062 9745 14120 11169 5365 4194 12572 97 10755 12743 3931 10959 5748 4689 13569 10604 10149 5821 6233 6742 7118 12429 14875 9291 9943 3769 4159 5715 10555 10938 5574 1031 8770 6094 9678 9587 4664 7644 10405 12126 6555 9922 9339 4761 7432 11884 7303 7350 6392 maltose 4079 1418 19063 4167 8015 5999 2251 920 2388 6791 2219 7685 2687 5580 4264 4459 2005 1309 168 1002 1468 688 3318 1479 1089 1717 1695 2947 5973 7664 10176 9450 2352 7736 1893 2057 2550 9265 1205 8359 1390 584 1938 973 846 2870 384 4328 6946 1652 4551 1732 2433 1100 4613 1254 579 13212 1465 3052 malic acid 419 214 464 436 428 233 378 278 218 278 264 432 368 300 343 341 646 607 944 508 276 766 305 347 623 193 314 237 390 486 491 412 477 370 388 353 503 366 512 602 385 265 405 263 378 456 357 531 413 248 364 365 422 395 466 454 377 711 242 230 maleimide 1075 742 1830 805 1197 932 1702 777 1268 736 917 732 1237 579 1469 642 2282 873 432 1383 1509 1573 1476 1263 639 855 1918 780 1500 669 1256 839 637 549 1469 448 567 351 1262 1274 980 871 847 468 1284 1283 1512 1300 678 944 890 739 1029 799 1087 1117 1989 1423 959 955 lyxitol 1128 895 2083 954 1388 1292 1254 1466 1072 986 1216 709 1026 722 1175 1178 1602 972 642 2538 942 1092 1171 1491 896 1868 1165 859 1894 1639 1209 1424 1011 823 1018 1224 1599 1398 1485 856 918 1401 1558 1310 883 1245 1152 1450 1008 1053 966 1131 775 986 754 1002 1264 1424 990 931 lysine 8052 19177 10106 12945 12005 12643 8633 13215 10451 13209 8682 9357 11184 12409 4002 4156 7592 4614 1815 1682 14949 3202 5495 14880 7644 9690 5853 17068 8780 5784 11872 10473 7294 12060 13102 12518 7505 7061 6932 5862 14328 10378 4212 8776 5736 4345 5258 5661 13206 14321 13355 14226 6135 9644 11578 8102 11069 7143 7759 7517 linoleic acid 851 706 713 2968 555 1036 2584 1060 1718 707 1736 943 1831 847 1586 971 974 1128 4315 2732 774 1932 754 1300 3005 537 3154 976 1636 1421 622 345 780 1359 967 1922 2373 2370 555 3111 994 1161 1928 5543 815 909 5486 1666 880 1118 1471 1373 1096 1108 548 1844 1426 3047 856 601 levoglucosan 626 413 6355 578 791 514 326 216 146 445 198 1214 690 274 184 1480 1254 1339 212 2350 854 546 496 266 459 1094 984 713 3309 2059 1020 474 290 463 444 444 1131 550 4474 4525 266 656 2422 359 456 888 421 739 223 235 538 217 283 290 296 344 433 323 416 1563 leucine 69068 120132 40666 47539 71513 61905 74151 107732 72996 74297 80854 45504 52274 75353 56414 50453 64727 72662 83546 38828 72878 59947 75704 93126 95297 98098 31816 93881 85934 81601 45217 45747 66740 69490 75883 68293 98816 67906 44472 65463 73293 107390 94615 81148 93868 67642 53967 55150 121325 46032 92974 120714 66838 81041 87848 65477 71340 61678 54904 76921 lauric acid 1616 621 1936 2181 1430 1631 1557 1943 1153 1155 2175 1457 5561 1607 2367 1384 2318 3296 2996 3943 1549 1977 1550 1324 2514 1314 2128 1145 1545 1567 1465 1749 1446 1819 684 1855 2420 2553 1126 1459 294 1019 2084 5852 1882 2582 5945 2632 1193 1164 1283 3649 2101 1810 1463 1377 1452 1990 1133 728 lactic acid 95428 26128 18202 24730 67894 25996 31789 16918 28998 28248 16467 30102 70563 30977 70862 95451 120860 73371 208124 125802 77003 218721 26801 64241 108534 26715 90036 19070 53916 27539 32506 23536 23731 34991 42109 30410 57898 40585 70419 23074 41137 72010 307279 25896 39973 17457 34021 86188 11785 17286 27135 65831 73946 72335 76846 162275 43440 30356 29013 33868 lactamide 393 212 241 254 309 211 398 161 199 202 257 177 534 318 498 480 770 617 593 735 218 1186 179 553 752 155 598 181 303 383 250 309 192 364 152 283 465 322 363 362 247 401 803 267 552 870 284 899 200 212 211 421 740 285 366 1144 344 145 287 184 isothreonic acid 741 462 940 918 1048 1103 647 776 755 1020 993 685 913 697 877 820 1052 847 519 1037 748 776 1330 830 463 997 851 722 1059 803 836 1366 673 878 384 731 612 697 926 841 687 681 762 714 609 994 693 792 697 974 691 647 508 710 615 898 700 672 623 530 isoleucine 28986 41193 15766 21651 37758 22271 29557 46143 31307 42381 30696 18329 28158 27678 21320 21970 33867 30287 21974 16835 32315 30566 25353 40041 30136 47634 16042 39802 35424 35752 20363 20967 28095 30627 26471 31554 31121 27016 20377 29855 26405 35909 31951 22954 44205 27974 20993 28927 44463 22124 40620 49728 29001 38534 36932 30615 34333 26414 23386 26749 isocitric acid 1209 643 1405 980 1341 715 908 951 1258 901 1106 747 1216 947 1316 1350 1331 1510 974 1563 638 1942 704 1411 909 824 923 978 1211 925 958 879 1329 1089 1100 1088 820 717 1420 1121 1346 797 976 865 1559 1782 1082 1336 888 592 1398 701 825 1184 1039 834 918 445 845 824 inosine-5'-monophosphate 209 99 199 134 338 253 212 132 88 106 123 209 247 144 194 288 202 250 390 472 300 405 202 199 313 199 132 129 177 218 215 313 92 195 95 148 186 314 188 217 201 182 167 101 176 496 79 393 224 172 206 260 244 167 494 326 97 401 102 267 inosine 105 105 138 119 130 128 97 90 143 118 148 98 275 127 76 162 564 256 45 1408 1084 159 204 175 213 95 130 75 71 152 124 121 63 123 84 116 78 154 93 147 126 970 130 56 280 1428 114 2258 81 111 115 737 1731 301 876 765 746 72 106 131 indole-3-lactate 631 265 609 528 630 509 1086 803 713 367 703 359 1094 491 308 509 636 462 347 582 455 514 304 783 368 487 557 390 375 700 661 656 669 537 392 379 319 422 880 527 429 787 357 371 576 520 390 1003 1034 148 516 518 354 441 431 885 1156 480 432 345 indole-3-acetate 639 300 410 211 1726 672 610 799 591 529 461 260 1525 556 514 587 993 702 249 873 558 568 1071 954 785 613 564 331 702 877 733 782 642 985 522 393 630 443 1067 1130 1132 966 455 363 830 866 695 641 1193 552 760 480 428 701 355 585 1029 454 522 438 hypoxanthine 242 214 793 422 813 524 917 317 530 595 702 379 3588 432 1053 3678 24042 3705 31287 21474 10773 3386 338 12200 18826 338 570 251 647 354 482 339 274 198 516 2179 2113 602 1304 1323 3318 20660 14751 565 8082 22904 1115 38905 456 218 280 22169 30730 3139 15941 32419 13141 1042 366 370 hydroxycarbamate NIST 2809 3302 7080 7704 5860 6077 3448 4929 2699 3190 5639 3234 5702 5986 5528 1375 4261 6389 1904 7754 5871 6020 3053 2747 2039 2853 4917 5783 5256 5450 4529 3065 5983 3593 6441 3339 2791 2436 3587 5121 5491 3673 1517 4634 4198 8134 4605 5279 3774 4382 3255 4468 5075 2520 4669 3979 4157 5562 5507 4386 hippuric acid 452 487 1725 166 917 1081 244 579 679 501 510 418 387 1875 851 931 910 771 285 883 273 1464 172 560 289 919 276 363 952 1076 909 3837 488 235 573 296 408 272 1188 273 749 279 649 315 715 879 934 687 408 183 285 281 357 749 2084 347 214 462 828 339 hexuronic acid 433 335 486 343 664 410 431 401 482 482 463 480 479 471 402 102 263 564 112 590 338 530 794 393 264 379 715 502 355 469 576 551 437 774 351 449 415 407 482 580 486 283 121 445 353 432 383 279 409 556 422 311 444 450 318 486 479 565 316 680 hexitol 475 393 1034 502 361 668 565 537 1122 248 385 457 592 742 750 562 728 656 269 478 190 690 546 553 470 417 456 413 411 622 646 703 274 446 572 367 834 367 759 558 269 345 251 611 452 499 547 791 176 768 213 794 274 433 495 382 1271 727 251 229 heptadecanoic acid 831 646 1028 1479 581 1191 1307 1463 1100 770 952 1178 1422 1175 854 911 781 1411 1305 1898 1064 1269 1028 1010 1363 767 1175 986 1471 771 708 730 836 1124 760 872 894 875 779 2002 895 709 624 2161 896 1095 2155 1464 780 1307 755 1107 1226 519 907 1451 1180 88 616 862 glycolic acid 1348 1198 2969 1603 1233 1486 1256 1413 1450 918 1128 1222 1801 1107 1294 1538 1463 2039 537 2300 1183 1414 2323 1595 889 1247 1575 1148 1839 1833 2091 1563 1231 1942 1229 1372 1466 1345 1960 2018 1283 1457 1126 960 1233 2385 2176 1795 979 1191 1475 1235 1390 1424 1397 1483 1428 1245 1346 1187 glycine 21384 25764 40430 33094 29687 15506 12998 15137 18789 17577 24901 19067 24498 22060 29061 43536 25346 14078 17990 15070 19537 16391 19373 35302 34477 18280 18134 21035 20865 27661 35922 33272 30883 27201 31689 47609 47579 37515 34975 18355 27141 26547 49307 22279 24872 25992 20431 23328 21078 42894 34131 21306 29447 33392 29028 30727 20203 21470 21844 23051 glycerol-alpha-phosphate 309 313 766 516 667 416 366 428 261 484 543 981 528 478 492 510 550 231 474 537 353 295 372 409 279 281 341 331 477 756 593 483 359 773 379 193 439 260 377 295 278 409 531 231 483 757 264 852 478 279 484 370 436 287 515 361 454 374 308 364 glycerol 21286 17815 13194 34772 13697 15867 50425 34123 18290 12138 28826 17610 24466 9542 40008 20387 32875 25240 34067 39219 715 14157 17612 12380 34048 15536 73387 25663 19501 29573 11123 11750 20704 22892 17538 21083 22973 27986 22791 26636 17909 21976 18385 35299 19590 21314 46743 28536 10108 11262 31275 19543 21725 23454 15244 31131 24793 25462 14008 10160 glyceric acid 2617 2627 6129 3629 2355 2629 1991 1488 2833 2723 2591 1908 2067 2085 3066 2719 3905 1543 3469 2037 1365 2925 2327 1841 2670 1798 3265 1534 3886 7276 4474 4388 3143 2326 2608 3511 3497 3321 2460 3282 2447 2263 4740 3184 2068 2446 2922 3110 3247 2701 2460 2409 1850 2881 3316 2996 2803 4833 2122 2154 glutamine 16737 27508 18347 23389 16800 14351 16805 20278 25029 15546 19483 25243 27397 19366 12007 17874 28699 5356 3997 4830 30904 4722 16896 28601 26639 20800 20364 28704 10315 10742 26838 21647 20898 22688 31541 41516 33622 19060 27051 14021 27238 37235 19075 29182 18476 12909 12369 11140 25159 46417 37112 22992 13268 33666 22485 18291 28367 22973 32178 24228 glutamic acid 7259 8025 9178 8320 12809 11696 9164 7265 10368 13185 11630 14484 7477 8978 9691 12968 11182 5882 8517 5238 5650 7777 6626 8090 10446 10537 3463 7506 8119 17966 7906 15217 8645 14579 10546 10519 10555 24444 7252 7628 5346 9286 10441 5805 6509 9898 4223 21713 8888 4867 5350 11504 7826 4191 11490 18019 12417 12058 5533 4415 glucose 380407 210133 247577 266077 357498 315416 272345 248202 326046 351623 276524 456838 185271 263174 191962 234449 116929 177363 216 212227 212484 80220 255780 155641 132893 366156 327546 260837 212567 315276 398526 369432 275442 305749 248662 298540 122805 245932 247390 268003 267103 157145 26190 250687 176787 209969 254980 98333 242457 211127 249810 181110 224685 294232 138576 194150 267794 335360 295550 388438 gluconic acid 391 253 362 273 258 241 221 294 301 264 233 130 206 248 216 247 321 230 73 212 177 123 240 144 261 230 375 332 195 344 258 218 260 173 301 215 418 307 168 235 263 178 273 172 220 242 171 250 246 260 134 162 122 257 169 348 397 279 287 239 galactonic acid 178 152 571 470 385 359 283 140 473 385 263 224 422 505 352 427 367 360 85 428 389 409 335 362 110 331 462 428 311 74 400 328 285 294 341 340 232 160 479 369 444 217 250 259 327 460 203 287 267 286 230 284 218 276 334 270 142 384 324 289 fumaric acid 652 565 1170 1049 756 974 771 898 712 813 811 726 1196 963 826 506 820 1683 790 1155 846 1046 870 801 716 619 777 726 452 1035 807 741 728 847 849 695 663 603 1033 832 965 689 572 685 789 1025 992 1107 626 817 618 987 736 805 959 729 1041 900 721 634 fucose 301 122 144 342 256 270 231 216 250 133 179 69 121 128 233 355 228 129 168 293 195 249 572 205 250 158 446 127 277 334 110 344 347 86 175 255 225 367 308 194 273 174 127 201 186 278 207 539 77 482 88 279 179 346 212 278 210 314 285 201 fructose 4199 1928 23965 929 13397 12736 679 3649 853 2008 1370 4414 3668 26551 6238 9986 8172 8723 613 2133 1223 21843 1795 2685 1627 7593 2005 3072 14723 11976 7757 56685 2721 1011 2165 776 5049 2652 19211 2264 5800 2231 8672 656 1696 10198 1401 5953 5596 774 895 2952 2964 9871 38665 4796 926 2495 8145 2400 ethanolamine 2828 3632 4540 5423 5412 3977 5262 4464 3802 3930 4863 3001 5725 3929 3808 2176 4920 5440 3624 3317 5946 4956 3322 4470 4833 2760 5351 4364 2829 4179 3726 3978 5634 5192 3742 3012 3238 2857 3512 3071 5778 4223 2680 3071 4791 4811 4119 4044 5071 3208 4567 4345 5802 3214 7278 4498 5065 3828 3940 3088 erythritol 1110 910 1322 1005 1570 1465 1182 1030 1341 1128 1599 927 1054 893 1620 1279 1589 1183 715 1358 1114 1529 1655 1752 872 1745 1115 858 1747 1294 1507 2434 1413 918 1145 1127 1295 1328 1665 1005 930 1289 1886 1261 1081 1860 1488 1685 911 1089 889 1113 1077 1182 940 1232 1475 1137 1287 1043 cystine 2816 2926 1743 2272 1043 3548 5629 4420 4958 2242 610 1661 3713 3417 246 2277 2460 296 183 542 4478 424 4206 3572 1994 6749 4358 3476 481 341 2008 2410 343 3202 3182 3508 2629 2712 4032 1731 2455 2755 308 4733 291 340 1915 1558 1620 3918 1999 1887 334 3844 1286 5783 3481 1249 2580 1471 cysteine 424 1004 496 576 365 390 1196 1022 848 391 1640 1105 781 1176 1341 341 462 424 1602 333 583 741 1007 415 991 514 616 1359 604 275 710 799 1722 609 1292 1028 1304 1300 844 399 1056 1312 948 1634 599 454 707 1135 697 1028 1251 407 360 671 1005 585 532 445 1406 1044 creatinine 6576 6721 4482 2943 3237 3872 5998 4427 6620 4609 4200 3127 6839 3006 2535 7662 6579 2143 1889 2287 3855 1876 5992 8715 5243 15375 4057 4232 1959 3198 4362 7983 2911 6440 3429 6190 4762 5784 4721 4802 3567 5871 5321 4010 3314 2148 3222 4515 5358 4966 7582 3845 1669 7041 3000 8513 5533 2751 2952 2871 conduritol-beta-expoxide 174 131 407 164 314 126 375 358 575 287 384 140 326 249 221 153 215 695 272 583 306 310 390 173 214 172 156 301 223 250 416 375 239 200 189 242 281 316 266 190 293 129 284 202 228 481 307 214 392 104 219 316 175 547 458 347 456 316 178 260 citrulline 1151 1349 1463 1364 2044 1232 1249 1094 1355 1492 1606 1582 1331 799 1259 998 1465 794 332 957 1727 989 1280 1239 695 935 1006 1294 999 1209 1525 1181 1351 1387 1292 1236 1057 1072 1563 1173 1030 1292 676 1191 1161 1176 1341 1586 1448 1898 1411 1575 917 1136 1499 874 1080 1051 1213 1275 citric acid 31143 19647 31767 30850 30648 21906 29338 21184 29430 20853 26804 16749 27408 18777 31435 23901 28815 37254 19198 36306 18346 32886 17076 33856 25771 13916 27412 23467 26167 25453 27178 19311 42866 23824 35251 22346 24931 19568 37660 31803 33399 19996 23950 25340 39857 32518 34075 32169 24144 22990 30924 15148 20523 32322 23527 15398 21042 25957 35852 19675 cholesterol 76752 63280 117733 66770 68070 83501 83165 84390 101572 60654 118900 62566 143463 92481 95289 123860 121788 123326 38717 107584 88580 85015 84023 89049 74042 85827 91940 61353 83120 78478 73996 88925 64782 87586 79089 54299 75331 90871 98921 92843 77851 70860 63889 84191 74123 111317 83097 149668 59300 101227 69496 84925 68385 84141 66677 94538 93684 84583 67076 58888 capric acid 427 318 452 498 371 421 283 376 195 212 272 150 581 470 258 169 292 748 399 513 197 172 181 264 446 238 310 254 387 500 478 443 346 353 300 285 195 241 479 646 218 242 380 659 318 244 461 339 236 523 269 478 155 468 380 751 277 536 179 186 beta-alanine 158 242 315 351 455 259 247 516 236 182 208 275 207 282 329 215 374 297 170 363 192 373 169 218 243 564 199 652 185 211 333 289 214 276 404 109 311 355 179 195 294 290 143 276 396 275 267 401 453 269 266 179 220 376 278 246 283 227 135 409 benzylalcohol 2505 838 1657 723 3439 1123 624 1080 643 722 1217 629 2329 1465 2169 1058 1581 2726 1111 2737 577 1150 1349 899 1008 1841 1463 875 750 912 992 1398 810 986 1099 1326 586 740 1882 3114 1172 1635 1018 1218 1039 3387 2069 2341 1545 603 1086 1243 784 805 832 1005 895 942 841 625 aspartic acid 1655 1749 1944 1093 4905 1734 1400 770 1447 2454 2741 2700 1482 1332 1915 3114 3160 752 3401 1820 2554 1988 2116 1685 3629 1660 906 1451 1487 2404 3165 4323 2340 3121 1646 1969 4543 3848 1460 1565 1286 2660 2760 1071 2180 2758 741 3013 2628 1279 1942 4260 1991 854 4313 3343 1933 2540 2046 1616 asparagine 809 1057 1008 985 1129 759 803 737 1213 773 941 779 1409 770 554 1003 1471 537 214 707 804 515 967 974 741 970 1114 1424 765 859 890 1268 1034 1272 729 1225 977 821 924 729 945 1005 1447 724 557 620 638 778 927 1034 1716 572 412 1316 974 1392 622 873 1152 776 arachidonic acid 842 661 1441 1493 1196 791 928 904 925 871 936 1305 1837 894 1646 595 1018 762 885 1167 1466 1156 963 998 939 523 923 629 1847 816 890 672 731 2387 1282 413 566 692 1121 1486 998 927 333 944 774 1947 1470 1162 983 449 907 1207 731 965 1627 741 1214 2126 756 747 arachidic acid 1169 695 1260 1315 1268 1549 918 1380 2154 1846 1022 982 1684 1558 544 1359 1372 1492 637 1837 1106 1736 1498 1144 568 1020 1215 761 1310 1217 925 1917 1089 1395 1458 1228 994 921 1214 3400 785 130 745 1532 792 1580 1354 1744 627 1259 329 886 1096 1017 1217 1461 1087 1381 1480 725 aminomalonate 1969 1736 3758 3078 3141 1617 1459 1111 1470 1818 2771 1745 2634 1646 2331 1708 1802 1520 1217 1960 2612 1929 1777 3124 1393 1064 2111 1832 2885 3682 3469 1936 3648 2931 2590 2030 3336 1603 2425 2141 2324 1654 1662 2253 3426 3204 3032 1859 1232 2814 2453 2101 3944 2451 2353 1461 2361 1850 2696 2522 alpha-ketoglutarate 333 263 280 370 301 401 608 529 388 437 392 167 315 527 315 220 281 900 336 985 408 573 447 246 356 221 384 309 595 353 141 180 417 310 397 134 257 227 456 360 444 258 164 372 350 487 653 367 127 212 176 569 258 442 220 171 458 211 320 224 alloxanoic acid NIST 182 214 521 878 789 723 287 412 329 632 604 438 417 1271 607 184 209 1186 240 1307 856 1018 243 343 308 334 331 461 567 701 270 288 638 535 521 177 171 280 507 432 749 358 163 559 585 1101 699 481 267 315 196 613 660 326 433 355 385 821 408 480 alanine 73959 153047 81248 121076 86068 83913 168700 109079 85011 80504 152233 227413 70576 116273 184820 92223 78351 94973 70045 56763 128376 102522 105821 133563 111715 42308 62710 128500 102847 113198 122737 93972 221554 117184 187154 102317 138801 95306 157757 50498 155642 123218 138050 84159 154360 111233 52294 80308 93489 137505 132906 66105 115996 98754 168883 50937 107159 93329 180913 132138 adipic acid 507 388 629 585 326 464 324 710 429 330 422 198 560 448 386 408 1408 485 255 507 397 485 484 463 536 532 592 566 469 873 713 459 510 512 451 332 343 341 828 540 352 335 175 398 468 611 3390 1568 512 511 295 446 442 655 383 877 488 376 395 365 adenosine-5-monophosphate 817 396 964 434 896 788 836 238 619 647 942 1221 1339 1256 1694 1298 995 603 754 990 798 1206 811 935 740 198 393 496 978 839 1315 1216 879 1234 1001 346 1129 1240 432 911 924 454 734 480 654 809 223 2029 929 426 712 705 564 433 1065 655 503 1854 648 475 aconitic acid 225 128 663 298 165 410 187 135 195 130 378 142 560 245 185 272 315 204 161 360 297 255 336 199 192 192 210 257 199 223 292 334 221 298 233 259 226 172 281 309 219 276 184 274 220 273 294 765 103 207 302 329 156 257 218 254 270 183 174 159 5-methoxytryptamine 545 526 1108 592 292 759 528 126 166 201 919 908 903 1874 625 1732 700 488 102 500 209 157 294 344 340 171 518 502 614 652 901 1865 521 1283 797 755 623 1261 615 1117 507 271 308 225 309 736 192 985 686 433 478 644 390 495 1083 395 149 843 543 315 3-phosphoglycerate 513 52 789 273 673 449 348 187 183 74 245 287 488 428 201 354 897 546 299 458 208 633 298 231 460 287 159 198 236 280 371 440 164 195 200 243 310 366 360 200 201 253 652 234 231 235 130 851 530 200 312 373 232 256 667 655 224 610 236 95 3-hydroxybutyric acid 1796 2387 2192 9801 2480 1401 3721 3787 2579 2565 3211 2299 9932 1719 5997 423 1256 4347 258850 21406 1138 3756 2050 4739 41306 1466 3139 971 3404 1697 850 2270 2418 2984 2367 2914 4303 4500 2665 43554 2173 4664 2772 54714 2813 3338 115962 6195 3507 2560 5699 4405 3151 810 1554 2170 2835 3325 1486 462 2-piperidinobenzonitrile NIST 112 377 1312 524 744 742 405 604 242 875 795 379 941 1056 685 322 462 1294 345 1303 833 1002 491 741 542 329 481 328 666 273 644 193 296 526 596 637 312 571 831 1033 859 488 378 564 678 973 692 1089 378 537 348 1087 813 568 371 526 620 605 699 586 2-ketoisocaproic acid 8942 6601 3607 4976 4781 6212 8743 6609 6710 5991 6883 5010 4835 5717 5371 3777 4620 5500 5647 4983 3231 7119 4592 5025 4219 2849 4768 5320 7917 7311 5517 5999 4836 6891 6441 4803 2857 3607 6287 6992 5035 4414 4691 5145 8803 6238 7318 4609 5087 3281 7127 6480 2780 7224 4463 2980 9295 5526 5310 3252 2-hydroxyvaleric acid 1285 1286 2565 917 1606 1787 2342 1092 1047 928 942 655 1876 1608 1486 974 1435 2354 1354 1413 1106 1759 1331 1667 1094 1998 1624 1196 2686 1805 974 863 596 2390 971 1057 2689 708 842 1637 1123 1236 3183 2286 2986 1239 1464 1367 1524 2429 913 2112 933 1645 1801 1518 1098 1387 888 880 2-hydroxyglutaric acid 126 169 339 286 215 129 69 226 132 188 89 87 551 240 170 308 326 220 78 220 153 146 332 173 160 249 185 211 259 280 160 247 87 134 274 147 245 52 233 156 155 81 85 134 245 123 176 338 217 249 184 140 172 162 165 334 157 57 167 189 2-hydroxybutanoic acid 12695 13421 9286 13768 5674 8755 21615 17331 18015 16042 12259 14631 9145 8868 13024 6366 8857 18600 13514 15575 7525 13742 8771 11896 17791 6232 11122 7986 11330 11389 7465 5876 5824 13091 8499 11135 6136 7405 38946 31122 10111 12176 5735 18225 62015 9697 20728 10005 14713 5335 18861 18089 10686 10209 6854 9775 13210 10663 8830 6571 2-deoxytetronic acid 473 243 518 249 514 300 479 260 147 355 402 194 415 250 448 605 869 478 336 383 447 634 288 571 424 641 470 330 331 639 406 558 249 394 204 426 446 576 406 367 381 426 423 289 364 549 581 1115 408 407 258 389 358 315 404 556 519 578 506 355 2-aminobutyric acid 2874 8623 2262 5877 2291 4061 6036 5783 4027 4123 7149 7190 2913 4698 7006 2295 2654 3049 6104 2360 3338 3639 4278 4892 9626 2403 2809 5614 3777 4574 3577 3363 6235 7216 6044 5541 7385 5336 2674 9535 8247 10951 5271 7139 5072 3883 3822 2995 13253 7012 15206 6532 4005 3751 8414 2458 2810 7811 7801 5417 2,5-dihydroxypyrazine NIST 278 307 181 335 283 300 436 140 358 299 384 189 560 280 270 310 405 313 208 400 349 440 174 156 328 286 321 253 364 373 371 308 249 299 392 159 178 362 464 220 324 220 242 343 229 713 235 526 185 209 216 150 207 329 168 478 339 154 192 309 2,4-diaminobutyric acid 181 135 629 1119 693 767 285 731 111 310 684 590 524 994 610 435 656 581 221 593 689 425 314 296 281 586 167 697 59 667 443 181 870 376 371 637 253 741 391 472 897 499 125 654 400 574 469 474 404 616 115 765 786 281 517 360 390 746 546 814 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG PubChem ret.index quant mz xylulose NIST C00312 439205 553450 173 xylose C00181 135191 543267 103 xylitol C00379 6912 567437 217 valine C00183 6287 313502 144 uric acid C00366 1175 730691 441 urea C00086 1176 329351 189 UDP-glucuronic acid C00167 17473 585473 217 tyrosine C00082 6057 671252 218 tryptophan C00078 6305 780482 202 trans-4-hydroxyproline C01157 5810 484934 140 tocopherol gamma- C02483 92729 1026121 223 tocopherol alpha- C00376 638015 1066526 237 threonine C00188 6288 408777 218 threonic acid C01620 5460407 497572 292 threitol C16884 169019 467595 217 taurine C00245 1123 556690 326 sucrose C00089 5988 915139 271 stearic acid C01530 5281 787622 117 sorbitol C00794 5780 667922 217 serine C00065 5951 395020 218 ribose C00121 5779 553135 217 ribonic acid C01685 5460677 599680 292 ribitol C00474 827 575497 217 raffinose C00492 439242 1120886 361 pyrrole-2-carboxylic acid C05942 12473 394886 240 pyrophosphate C00013 1023 547021 451 pseudo uridine C02067 15047 813899 217 proline C00148 145742 364523 142 phosphoethanolamine C00346 1015 603912 299 phosphate C00009 1004 345365 314 phenylalanine C00079 6140 537804 218 parabanic acid NIST C00802 67126 464991 100 palmitoleic acid C08362 445638 706508 311 palmitic acid C00249 985 713809 313 oxoproline C01879 7405 485935 156 oxalic acid C00209 971 260513 190 ornithine C00077 6262 594051 174 naproxen C01517 156391 737107 185 N-acetylputrescine C02714 122356 595523 174 N-acetylornithine C00437 439232 697086 174 myristic acid C06424 11005 634414 285 myo-inositol C00137 892 730022 305 methyl O-D-galactopyranoside C03619 94214 630836 204 methionine C00073 6137 483560 176 methanolphosphate 13130 289520 241 mannose C00159 18950 645856 205 maltose C00208 439186 946601 204 malic acid C00711 525 463180 233 maleimide C07272 10935 245118 154 lyxitol C00532 439255 573587 217 lysine C00047 5962 663483 156 linoleic acid C01595 5280450 777414 150 levoglucosan 2724705 569637 204 leucine C00123 6106 346101 158 lauric acid C02679 3893 547906 117 lactic acid C01432 612 217657 191 lactamide 94220 265698 232 isothreonic acid C00639 151152 489385 292 isoleucine C00407 6306 359251 158 isocitric acid C00451 5318532 617338 245 inosine-5'-monophosphate C00130 8582 1018687 169 inosine C00294 6021 897184 230 indole-3-lactate C02043 92904 764586 202 indole-3-acetate C00954 802 684929 202 hypoxanthine C00262 790 619128 265 hydroxycarbamate NIST 16639161 325948 278 hippuric acid C01586 464 636836 206 hexuronic acid 673957 333 hexitol C00392 453 704741 217 heptadecanoic acid 10465 751309 117 glycolic acid C00160 757 227636 177 glycine C00037 750 368707 248 glycerol-alpha-phosphate C03189 754 590747 357 glycerol C00116 753 344466 205 glyceric acid C00258 439194 377495 189 glutamine C00064 5961 600315 156 glutamic acid C00025 33032 529100 246 glucose C00221 64689 659798 319 gluconic acid C00800 6857417 693148 333 galactonic acid C00880 128869 690882 292 fumaric acid C00122 444972 392338 245 fucose C02095 439650 578299 160 fructose C02336 439709 641863 307 ethanolamine C00189 700 344719 174 erythritol C00503 222285 471922 217 cystine C01420 595 804619 218 cysteine C00097 5862 500158 220 creatinine C00791 588 502599 115 conduritol-beta-expoxide 9989541 701723 318 citrulline C00327 9750 621404 157 citric acid C00158 311 617342 273 cholesterol C00187 5997 1076014 129 capric acid C01571 2969 452386 229 beta-alanine C00099 239 435564 248 benzylalcohol C01468 2879 280360 165 aspartic acid C00049 5960 480387 232 asparagine C00152 6267 553078 188 arachidonic acid C00219 444899 834339 91 arachidic acid C06425 10467 856421 117 aminomalonate C00872 100714 455754 218 alpha-ketoglutarate C00026 51 507392 198 alloxanoic acid NIST 94146 584472 331 alanine C00041 5950 243971 116 adipic acid C06104 196 474435 111 adenosine-5-monophosphate C00020 6083 1038688 169 aconitic acid C00417 643757 586815 229 5-methoxytryptamine C05659 1833 864466 174 3-phosphoglycerate C00597 724 610734 227 3-hydroxybutyric acid C01089 92135 278632 191 2-piperidinobenzonitrile NIST 2774355 578923 185 2-ketoisocaproic acid C00233 70 310761 89 2-hydroxyvaleric acid 98009 309587 131 2-hydroxyglutaric acid C02630 43 506306 247 2-hydroxybutanoic acid C05984 440864 258161 131 2-deoxytetronic acid 150929 433456 189 2-aminobutyric acid C02721 6657 286855 130 2,5-dihydroxypyrazine NIST 23368901 397526 241 2,4-diaminobutyric acid C03283 134490 441621 100 METABOLITES_END #END