#METABOLOMICS WORKBENCH ryanfunk_20210518_105432_mwtab.txt DATATRACK_ID:2649 STUDY_ID:ST001815 ANALYSIS_ID:AN002945 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 Biogenic Amines CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 6530 CH:COLUMN_NAME Waters Acquity BEH Amide (150 x 2.1mm, 1.7um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Fiehn_laboratory_HILIC_QTOF_MS.pdf #MS MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE 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 2 8 9 10 11 12 14 20 22 24 25 29 30 35 36 37 38 40 45 49 50 51 58 59 60 61 62 63 64 66 2.3 8.3 9.3 10.3 11.3 12.3 14.3 20.3 22.3 24.3 25.3 29.3 30.3 35.3 36.3 37.3 38.3 40.3 45.3 49.3 50.3 51.3 58.3 59.3 60.3 61.3 62.3 63.6 64.3 66.3 Factors Subject:2 | Timepoint:3 Subject:8 | Timepoint:3 Subject:9 | Timepoint:3 Subject:10 | Timepoint:3 Subject:11 | Timepoint:3 Subject:12 | Timepoint:3 Subject:14 | Timepoint:3 Subject:20 | Timepoint:3 Subject:22 | Timepoint:3 Subject:24 | Timepoint:3 Subject:25 | Timepoint:3 Subject:29 | Timepoint:3 Subject:30 | Timepoint:3 Subject:35 | Timepoint:3 Subject:36 | Timepoint:3 Subject:37 | Timepoint:3 Subject:38 | Timepoint:3 Subject:40 | Timepoint:3 Subject:45 | Timepoint:3 Subject:49 | Timepoint:3 Subject:50 | Timepoint:3 Subject:51 | Timepoint:3 Subject:58 | Timepoint:3 Subject:59 | Timepoint:3 Subject:60 | Timepoint:3 Subject:61 | Timepoint:3 Subject:62 | Timepoint:3 Subject:64 | Timepoint:3 Subject:64 | Timepoint:3 Subject:66 | Timepoint:3 (+)-Pseudoephedrine 56 63 61 63 56 56 38 53 55 66 62 65 39 44 46 48 69 60 63 147254 58 55 55 61 76 59 59 70 73 47 63 59 54 89 65 59 65 56 56 77 53 73 62 66 58 49 64 84 54 69 50 51 65 70 58 60 72 92 59 62 (3-Carboxypropyl)trimethylammonium 9145 13829 12908 15340 7164 20425 7649 9007 8534 12058 17435 8757 9054 24979 12552 8373 11176 14929 8411 15548 20988 14696 9854 14731 16845 28847 20611 20784 22184 16505 15202 13724 9827 13825 23120 18979 12830 10570 15399 20193 7256 17454 14264 14504 33011 6813 14036 29355 7580 13672 12780 9093 18531 15519 18987 16969 13180 10231 11517 12490 (R)-Butyrylcarnitine 92638 42422 99813 144355 32873 109320 59163 99548 14925 69964 128645 41075 49511 71778 38093 59346 85888 54502 58555 65463 276249 116372 46269 137289 62826 127620 79675 464001 108690 78759 219494 40302 118688 138162 311348 75542 103559 98158 40679 122972 23025 95143 79456 53899 108898 33182 75834 161808 54224 291008 61973 120876 94040 120867 60406 86380 106122 162668 190423 44048 Trehalose 916 3338 24948 3578 2988 20794 11452 8881 3392 6435 50813 10697 7920 3093 7819 10079 1457 3022 6431 3796 7359 2538 1038 2663 2090 6427 2215 5585 60611 12022 6270 4011 10051 9760 82551 11584 26030 3754 4517 8991 1692 9953 3797 2676 11904 3589 4380 4666 414 16667 5075 2240 7988 219 4846 9599 6399 1632 1173 3061 1-Deoxy-1-(methylamino)-D-galactitol 330 358 348 364 329 304 8801 406 333 384 3440 336 2211 335 359 312 386 345 354 306 372 297 4296 322 332 339 288 291 354 213599 324 314 304 354 182 331 345 366 473 402 458 386 354 377 361 353 396 318 1918 280 310 330 363 331 384 692 355 359 344 354 1-Methyladenosine B 8969 7861 28497 17026 4989 40033 16502 14081 3877 17721 46071 9391 11990 27464 14549 15375 13468 13711 16669 24199 38633 16750 7875 24497 14863 45298 18709 24395 41806 23255 36503 8317 18564 23779 39512 16019 39148 24608 22256 41115 5709 37068 22313 18036 27827 7645 13221 35332 13353 25534 10455 15049 29388 8886 26283 12625 19519 11184 18833 17273 1-Methylguanosine 698 730 1774 935 360 1707 1187 952 250 1232 1467 924 914 1396 676 982 1052 877 1351 1621 1980 1331 566 2225 833 2255 1123 1500 2062 1447 2578 924 1146 1419 1671 1392 2080 1421 1293 1659 374 1391 1279 1220 1416 540 1178 1442 1132 1486 802 1253 1250 1763 1403 1056 1178 1126 1265 1142 1-Methylnicotinamide 13257 3114 14892 11127 3595 26860 13194 12054 10819 11472 9505 4392 9510 12683 9984 13705 12585 9201 9802 59800 28084 7749 8069 15912 5216 14887 12872 10136 15179 25542 34124 10613 6318 14633 19636 18860 6783 16685 11537 25332 5134 16136 9496 11573 30348 6136 5643 16546 13810 19029 6723 5198 8012 19002 15916 8387 9242 11181 12832 11650 2,6-Diaminopimelic acid 753 984 2306 1225 980 1134 801 1168 848 695 2263 2466 1214 3406 2992 2216 2419 1643 1359 1910 3536 87 1294 1950 2426 2161 2071 1306 1414 1202 1175 1139 1477 2294 1108 1447 1175 1084 1116 2253 746 4692 1827 2314 970 1603 2084 1873 1312 582 836 1450 2655 1954 2037 2290 1726 2963 1509 1345 2-Aminopyridine 9879 16736 40082 20513 10849 30319 16017 20560 14394 24396 29949 18126 45522 31025 20109 15946 16575 12762 16837 11478 55715 10685 13051 21389 24346 44930 19752 31076 49229 23579 22401 17250 40401 89 13786 90 79 44 57 153 28 68 18 74 29 64 56 66 63 68 45 54 50 27 72 2'-Deoxycytidine 42 46 98 69 64 74 80 55 42 67 104 61 59 87 58 66 69 53 38 56 144 56 66 91 89 82 119 76 112 61 88 65 76 95 66 196 76 71 61 104 43 87 74 72 59 45 63 88 48 69 54 58 55 81 69 50 85 84 60 56 2'-Deoxyguanosine 5'-monophosphate 347 842 10753 2142 604 4386 1622 118 841 3848 17943 2281 1001 566 1240 3428 530 1672 2014 307 1082 1057 705 5268 6587 8725 2155 1593 7964 3997 3642 1209 1795 3972 7997 2925 2645 1937 1649 5624 1064 5920 1566 2163 6496 481 4937 6457 357 4258 1429 3803 6058 19148 2555 2321 1456 3703 940 1107 2-Deoxyuridine 320 404 172 317 454 425 303 314 329 488 224 454 471 184 273 488 575 490 465 261 84 403 338 303 326 360 502 366 225 284 558 464 314 444 197 240 386 384 366 404 372 363 543 383 370 404 457 398 425 144 365 413 425 404 233 307 348 594 356 344 2-Methylbutyryl-L-carnitine 57952 25055 40787 55616 18416 72474 11189 51989 6028 32511 48878 26026 24339 37073 14111 21400 42333 29146 22616 23366 558852 187651 15914 41688 21662 30209 38335 82424 38671 29128 71693 15324 49956 39682 90013 28434 30988 46101 24546 43425 8842 43083 39495 18171 24999 12620 26208 83963 33376 116191 22202 32396 36122 32657 25221 26446 31516 32370 43738 25240 2'-O-Methylcytidine 657 859 2640 1569 457 2804 1588 1233 415 1356 3101 669 1653 2531 1568 1822 1222 1198 2159 4230 3463 2160 1098 3624 1082 3442 2501 3067 251 2748 3182 897 2128 2005 3685 1481 3404 1864 2976 3410 623 2784 2414 2047 4449 1064 1606 3123 1640 2409 1284 1711 2932 119 4104 931 1913 1376 3954 2069 2-Pyridone 59 47 72013 51 52 46629 58 66 55 80 57754 59 55 44887 54 55 57 46 67 58 225676 56 61 66 73 59573 53 85 59617 63 33088 64 64 226 45 38 168 45 55 241 50 156 54 56 44 46 52 176 55 60 59 47 539 59 54 45 63 66 53 47 3,5-Dihydroxyphenylglycine 570 804 7579 1197 478 1708 379 370 187 532 662 447 617 1552 1663 780 1468 368 1647 1658 1501 462 1083 698 658 611 471 550 1297 484 1249 388 796 1439 755 442 1344 946 1180 10586 352 1692 2927 3291 15223 424 1112 1305 4689 2207 1266 334 3171 1427 4246 320 329 485 552 283 3-Aminotyrosine 2203 1137 7290 2809 1817 5499 1840 4934 892 12661 2822 4526 2024 5001 1891 7637 1100 1610 6529 3388 5503 3073 2855 4048 5145 7173 6282 5214 10852 5642 4668 843 3102 3402 16942 5890 5895 7974 6497 20264 481 5963 7665 3887 13186 1780 2512 8749 3298 3567 4281 5113 6890 1642 7442 2321 3598 3274 2192 2437 3-Chlorotyrosine 1112 393 2917 1291 304 2801 690 1053 144 2557 373 1431 2292 2593 637 1003 1943 1224 1273 883 3383 860 335 1903 754 961 748 1726 6846 1305 3081 511 2156 1175 2024 975 1358 968 789 3798 149 3548 1917 811 1238 664 1818 2787 1634 1518 530 2835 1131 1300 980 948 1497 1225 985 793 3-Hydroxybutyrylcarnitine 5737 3496 12697 7009 4614 19497 3772 6093 2969 7170 13465 10508 20485 12344 9240 9960 21008 4724 8928 20573 20502 11318 6269 17404 7853 10911 6605 10179 35117 6648 27385 3939 7487 5868 21207 5420 6769 7892 11394 12507 3107 30180 9710 7918 26516 6810 9292 19383 18458 13719 7150 5090 10627 116754 8295 11525 6974 12392 7425 5756 3-Hydroxyproline 18 13 29 26 14 26 26 17 16 24 19 20 25 18 17 35 30 22 14 15 8 22 25 18 14 35 40 15 30 23 18 19 22 42 21 48 35 19 41 13 12 19 20 15 11 20 18 20 21 10 20 8 19 13 15 10 16 24 3-Indolepropionic acid 1418 304 508 239 346 1266 841 761 625 1850 1002 600 695 4985 1334 2070 1021 1297 11029 686 2831 607 777 5056 402 1568 2722 1093 1385 742 3486 352 350 2022 1843 435 1369 962 1243 3890 660 948 2421 1504 2900 1629 1436 4812 1953 1365 150 5830 963 3110 175 234 298 4538 1486 1480 3-Methylhistidine 96883 11752 56103 60933 29647 137458 4514 28104 24569 6769 200103 37757 8979 66502 12692 8931 12775 26581 49449 26204 28339 14353 65025 11189 137728 17828 29869 231926 11653 13083 38762 56562 15516 12694 20823 22619 81521 28255 25369 23780 12585 14001 21182 15101 14900 30029 4985 217110 6190 321934 141326 6032 24038 10062 16504 20349 33821 6967 153084 79678 3'-O-Methylinosine 1001 692 1167 899 360 1845 1013 945 342 1215 1088 1463 660 2926 911 2175 902 1140 1482 1495 2062 2283 1106 1861 1732 1595 2089 2928 3052 1733 2216 1506 1712 1204 2552 932 1065 1558 1599 1038 429 3000 2459 1294 2450 518 2938 1902 683 1158 729 1630 1632 2381 2157 2698 830 1544 1131 1163 4-Acetamidobutyric acid 2941 1634 4916 4048 1201 9819 4537 2981 725 5383 9451 3159 2435 9686 3342 5099 3090 2571 3512 5653 6824 5392 3509 6458 4419 5075 3892 12883 10725 7605 9948 2158 4494 5988 9878 3102 8139 73996 6458 7785 930 8858 7377 3294 8815 1921 5137 9484 4557 8454 1736 4261 4285 4571 6532 7504 8408 2594 21015 2972 4-Aminobenzoic acid 20016 6204 12717 29469 3008 27323 28816 13816 2558 14425 26775 13548 4077 88502 8255 31735 13632 9910 21817 13193 49699 136226 18674 28804 29267 25329 23810 162401 51529 9761 131364 4767 12801 27234 91315 17876 37608 18820 21443 37689 3562 34149 10812 84372 20737 5873 20927 47897 10670 20279 16669 7596 25642 14785 47451 80580 30137 74920 12780 3728 4-Guanidinobutyric acid 313 362 519 681 136 764 195 473 180 524 625 1687 404 1126 229 372 600 276 288 329 964 384 296 916 294 898 606 650 2042 403 344 673 511 347 1790 455 252 223 412 1372 603 1705 522 173 382 176 611 520 1572 301 212 443 354 273 467 497 381 209 222 181 4-Hydroxybenzylcyanide 10157 8361 1207 9561 691 5426 26759 8170 3687 6557 7220 4041 25860 17034 9293 7157 15943 13358 26929 3868 6554 22787 3707 23858 3067 8090 18562 10269 6202 5580 8688 5893 6502 21599 7717 31981 13511 11109 8757 5730 8577 4023 19807 15695 12815 14442 9487 9648 6433 34468 8265 16575 2806 16985 4564 2824 4465 8459 6369 14675 4-Hydroxymandelonitrile 2060 1809 1867 1006 1404 2928 2260 2701 646 2496 1962 250 1945 2895 1900 2157 3638 1719 2998 3141 5912 3131 1416 6439 2435 2338 3552 3164 3123 3948 2765 1704 2120 1963 4289 183 1587 2177 1533 1821 209 1720 275 270 1775 272 813 2067 1778 1612 1555 277 1109 751 1497 232 1945 305 1440 228 4-Imidazoleacrylic acid 14514 13975 44263 22352 17706 47598 20337 15831 5901 53084 49702 20324 20322 64110 15684 40917 19642 31175 13277 20843 28505 24444 18457 37726 32953 5422 24720 26136 66343 26753 57248 15561 39639 31774 54713 28390 36046 34002 19580 10599 7718 104976 40217 34464 37194 25389 27584 51521 57190 45643 10832 28406 44813 21106 27155 31227 27646 33490 39675 26329 4-Methyl-5-thiazoleethanol? 16 19 24 15 27 35 17 18 19 16 19 36 36 25 19 31 27 22 21 22 56 23 15 69 20 27 21 16 24 21 44 12 16 42 19 29 16 20 22 16 6 20 9 16 19 26 10 19 32 22 9 8 15 10 16 11 27 24 41 15 4-Picoline 75967 110937 174540 90724 83606 185894 154970 131525 60737 147677 205127 108188 211960 190761 129172 131334 172966 135084 131224 118518 306437 137639 130378 282810 171384 177813 209931 126194 181159 256841 123225 135769 114761 1982 128076 1273 1294 1263 1275 1957 1007 1298 1228 1133 1325 1170 1136 1075 974 1178 912 991 1267 1008 4360 1058 2258 1085 1097 1066 4-Pyridoxate 389 359 449 359 628 974 1138 564 305 574 246 358 458 926 306 948 1633 756 1268 7885 1295 831 182 1312 623 489 321 1107 569 1319 857 1996 1198 336 2291 1998 592 741 781 476 285 781 811 334 374 315 267 350 752 816 204 12937 416 683 445 1146 13112 257 541 986 4-Trimethylammoniobutanoic acid 683 1123 884 1366 576 1492 665 808 711 926 466 729 819 1683 1148 642 886 1260 627 1177 1419 1287 783 1154 1107 682 1762 1838 416 1394 1169 1058 700 1080 1934 1581 944 816 1152 712 715 822 1277 1227 2600 547 1072 1065 587 1128 1034 795 976 1299 1220 1304 1077 735 938 945 5'-S-Methyl-5'-thioadenosine 2795 1077 83 184 622 299 1595 1573 258 1695 88 1132 189 124 1401 2207 114 2337 2724 2195 173 3927 1390 312 226 150 2548 290 85 269 355 2482 2802 241 160 1148 77 421 486 246 1592 197 2646 3011 393 2264 214 228 244 134 1134 3338 189 568 326 2583 250 1641 319 2941 6-Aminoindazole 190 170 546 229 251 1817 9681 2504 238 2790 2026 228 9667 6922 3869 184 363 164 227 124 2751 8382 214 6628 253 3354 188 162 3388 406 4059 2379 3259 9724 4044 16756 5304 5643 3225 2992 111 2315 10444 6478 7112 5578 4620 4952 3061 16943 3557 6117 1385 7289 2609 1325 2331 3736 3372 7850 6-Methoxynaphthaleneacetic acid 804 749 1050 1030 921 790 890 867 1515 892 1140 993 802 1123 849 784 939 886 761 828 1501 898 852 1256 1157 944 957 1012 1099 929 884 851 819 835 914 59206 824 571 116881 676 726 1119 689 812 542 539 663 945 845 996 734 721 1262 985 882 866 998 1028 678 949 8-Oxo-2-deoxyadenosine 1350 1850 1128 541 750 445 146 1335 402 3122 970 1112 508 401 99 628 760 933 264 264 485 291 543 330 159 231 506 380 535 406 630 2926 982 529 2867 253 437 469 248 592 540 545 553 533 248 753 218 255 251 88 170 276 235 126 190 215 352 159 231 437 Acetaminophen 201 280 662 283 267 615 351 1573 260 332 1572 327 255 614 315 350 334 343 326 308 1080 378 282 708 401 646 434 430 636 397 329 289 339 316 505 700 435 287 425 408 210 402 322 392 348 227 224 24939 312 506 261 393 425 484 20333 380 532 381 33072 409 Acetylcarnitine 603385 306893 921433 826794 384980 1475229 433360 628138 243896 860328 1392982 504946 1094935 1333000 698808 716661 1563989 344081 488935 950886 1446224 536139 429720 1511848 770800 1704422 760882 1040190 1990712 884934 2515810 450343 670267 882349 1471165 668234 815108 880345 447424 1557274 331869 1241768 1087558 612781 1565732 394272 720618 1266194 1999649 733510 567689 539742 1184697 2861292 759168 564657 828348 1291875 1098308 636916 Acetyl-L-carnitine 2757 1436 6582 3684 1688 7420 2005 2414 1283 4256 8448 2092 3995 8634 2964 3311 7968 1779 2452 3823 8740 2573 2007 7093 4019 13548 3623 5892 13871 3596 11431 2409 2731 3476 7576 2904 4170 3510 2133 12015 1452 5399 5023 2748 8252 1784 3209 7497 7510 3711 2092 2509 5934 12815 3626 2635 3298 4568 4540 2617 Adenine 582 352 164 520 251 244 368 352 267 442 234 494 341 232 348 368 321 483 557 423 102 646 469 66 549 298 444 741 1616 353 490 1261 531 1112 595 1088 818 1234 1303 1774 627 1425 1212 888 1002 831 860 1023 753 842 549 1226 1048 1248 1134 1081 945 941 969 938 Adenosine 1390 1858 4532 1791 750 1926 1647 1365 59 13486 2131 73 1550 1450 660 646 773 2351 276 575 1117 300 533 581 1087 742 513 623 2839 3476 2378 2959 958 1881 13094 255 611 1334 475 3242 48 1997 543 517 570 759 621 946 310 598 196 280 559 315 377 222 867 409 428 444 Adenosine 5'-monophosphate 347 842 10457 2142 604 4133 3864 2133 877 3635 17015 2152 1030 7837 1271 3278 530 1669 2040 807 10443 1069 701 5126 6587 8780 2108 1585 20808 3968 3475 1209 1666 3765 7979 2792 5401 1861 1641 5624 1087 5939 1565 2088 6332 994 4878 6477 362 3712 1417 3787 5777 18757 2259 2324 1456 3617 940 1107 Ala-Ile 633 499 859 532 577 1083 814 522 574 916 293 997 930 761 1099 1041 968 830 1703 1301 1003 628 481 894 859 725 2118 930 550 993 1364 927 682 606 1029 1048 865 1034 1259 793 458 1068 1092 1262 1791 815 1263 917 582 899 966 1340 752 3060 1354 1089 690 1899 899 1097 Arginine 93989 137725 416989 223957 80465 304692 156274 174429 107076 193391 722466 119666 105572 208422 129477 114770 108600 111236 111491 300495 449716 70641 142618 152111 174838 279549 152637 250044 584530 327811 227244 108348 155220 259071 425934 178210 358002 178433 189906 467156 115433 278241 146318 108882 173122 68483 68060 320687 120822 201596 158799 94158 367051 31039 388497 187860 169263 63763 190823 127204 Aspartic acid 376 489 1700 582 147 2230 1544 804 246 1308 4472 730 339 2232 441 1394 168 711 548 581 4305 232 234 1281 1537 3596 410 1148 3043 1700 827 551 663 563 2949 1141 1446 487 800 1195 314 2336 671 456 1400 275 1004 2421 182 865 489 870 1427 1664 1958 1542 552 498 598 474 Asp-Glu 238 403 1155 477 222 5244 861 617 168 1536 2189 629 643 13529 926 2462 575 1992 530 741 4081 8 1152 5262 2450 3465 1993 1702 1046 1524 971 934 1078 583 2971 399 857 836 378 48 170 2954 11688 1915 18036 521 3734 8419 1192 598 263 1192 1978 3504 2279 1330 302 615 1216 345 Benzyldimethylstearylammonium cation 412 804 46 189 347 694 187 157 411 223070 69 454 1099 12 251 703 259 434 234 479 27 739 509 240 1573 56 940 68 30 133 246 460 450 292 198 33062 157 1484 2290 42 339 45 1085 562 328 1714 158 54 328 238 362 165 68 239 308 1013 185 384 123 1299 beta-Alanine 9423 8030 26443 16664 5525 24591 11972 12601 4906 16580 43297 8621 10581 23127 11832 13833 12204 11200 10958 13657 30737 10666 8305 18477 12538 30200 15535 23195 32264 21551 22910 6153 15120 17111 26421 10811 21819 15071 15196 29855 8082 25292 21625 15190 22739 9345 18249 30868 10545 17748 10870 14737 20637 14672 17541 11182 13668 12578 15193 9609 beta-Homophenylalanine 301 446 322 277 266 325 296 338 254 338 401 227 256 275 292 294 244 334 405 264 780 304 254 261 286 565 273 362 554 296 294 266 366 310 399 326 328 305 300 352 256 273 296 305 280 273 367 291 283 295 272 373 309 309 329 303 324 313 287 301 Betaine 1056700 1322517 1934856 1413026 750952 1811199 1762218 1002214 569715 1738624 1392091 1522441 964630 2573305 1370654 1361576 1477642 1635397 1784283 1679463 2244190 1819660 1283311 2418900 1498285 2753849 1789040 2047963 2526916 1447961 1855036 1154650 1445548 1390623 2097862 1213750 2625508 1176420 1742213 2023780 477694 2376728 1919617 1469327 2102960 1082348 2105512 2313592 1135025 2587089 1037390 1774756 2492593 1854469 1760097 1601333 1036755 1118985 1401170 1072410 beta-Nicotinamide adenine dinucleotide 30 13 43 26 36 30 38 17 26 21 95 21 21 145 33 46 24 60 28 63 730 3361 73 147 119 275 66 178 74 338 71 42 30 36 41 26 60 72 71 95 44 202 128 60 56 28 31 467 20 31 31 52 73 100 74 116 35 40 72 72 Betonicine 42 81 340 1286 199 318 223 281 80 421 870 331 358 3768 3130 682 916 533 1778 596 389 2478 95461 1226 995 3052 1420 212 27245 125 7538 124 84 36961 1681 1634 3180 73571 1872 1644 311 4741 1174 858 2697 1081 2977 122 537 2458 98 133 331 1990 462 101620 172 522 23588 165 Biliverdin 9610 12776 94219 33708 20544 47438 17919 45329 11495 31280 112431 9174 11371 82795 31631 9606 40130 8821 11044 45080 22944 33617 17998 24960 15109 67942 40538 32884 48457 22940 66305 24550 17315 48228 37742 4672 43164 84403 26963 112292 10014 35516 77769 74489 70853 5371 26440 40608 37471 42169 17396 11603 99852 44823 54624 17067 18273 21884 64172 20598 Biotin 436 410 360 282 233 755 424 495 372 614 740 457 470 982 480 499 492 405 339 639 303 670 458 1265 630 541 527 535 666 781 470 496 562 226 614 828 236 137 192 483 135 528 165 271 1430 245 154 416 132 160 201 238 246 216 277 172 205 288 209 153 Bisphenol A bis(2,3-dihydroxypropyl) ether 675 3131 3337 1376 923 2904 4208 844 619 2574 5853 1287 1255 2051 976 2861 856 680 1032 3027 2657 1073 1060 1444 1473 2322 1472 2426 2924 1521 1688 1689 867 1030 1918 63810 1632 1335 1860 2941 605 2128 1899 800 1663 384 1558 2534 710 1764 866 1243 1704 711 1372 989 1626 978 670 818 Caffeine 24594 30992 9856 3538 1890 24624 149646 15665 9018 3355 19977 6338 2038 5824 9967 60413 10958 49966 3094 12575 32198 347700 6197 8718 4406 62383 61071 38116 8302 5303 15175 15175 18318 4902 2552 27150 5952 5549 51379 4361 1985 5021 17120 22782 17182 3210 44416 100299 984 16413 1180 1398 2826 728 59639 1029 6818 1186 6941 58350 Carbamic acid, N-(2,2-diphenylacetyl)-, ethyl ester 703 706 34525 852 1154 24631 739 693 787 995 840 852 693 3556 691 724 1089 732 914 706 1470 795 744 2351 830 822 5707 707 751 866 600 742 710 718 763 447 603 637 578 242 659 814 637 626 223 474 456 731 830 781 740 18909 768 1513 701 693 664 994 17687 970 Carnitine 818114 583221 773577 889177 546961 1377318 555720 814717 432856 1024439 148234 813732 743216 842361 590385 661018 841412 755309 612960 905418 793129 856182 668657 916890 737386 1059090 1197145 957158 1127058 1106194 1175193 743928 884097 865193 1488557 984195 709905 911921 665330 1056753 548662 621626 1054240 880554 1118421 602471 803569 704229 843134 736424 649742 877110 870815 524779 942785 1118614 945230 757230 1097409 901892 Cetirizine 32 40 56 57 31 44 41 57 36 37 68 44 38 701 66 37 60 53 34 44 62 32 28 140 59 28 58 44 53 37 48 42 37 38 255 267938 36 60 48 68 35 35 46 54 64 30 37 49 37 35 30 73 37 45 38 31 7 33 51 34 Choline 348475 328560 485868 407417 174214 527331 419883 379717 150772 384975 497910 304810 304465 679441 278078 435355 382422 435182 476477 361038 762936 592157 221136 536227 444571 743303 504799 537849 628525 367767 747005 440301 401491 358750 662564 373588 500410 318175 386000 555066 127466 781801 521012 402912 576498 284462 520857 625713 327427 663723 243494 467449 568730 582712 458943 728701 213432 427162 326920 279966 cis-lambda-Viniferin 2486 3221 2356 2069 2839 4096 4417 3161 2304 2927 1669 2029 2757 3044 3049 3566 3230 2953 2767 2704 2047 3146 1949 3101 2649 2464 2931 1722 1820 3020 2446 2413 2582 2267 2560 2799 2104 3832 3142 1628 2675 2347 1478 3951 2807 5662 2627 1744 3192 2280 2680 4011 1744 3138 3416 3549 2453 2847 2938 3605 Citrulline 45175 31576 232047 110450 31024 263599 72279 86881 20128 187500 363864 60195 79177 302601 56714 98018 71245 62319 71102 136625 306258 67120 43647 178225 175417 277687 121059 181007 281469 162613 176038 61164 69909 120764 340319 63609 191250 108276 112944 374491 29692 282319 159126 89855 276469 22751 107517 294442 89178 196205 64341 72617 182429 85500 273262 84166 134094 66420 117290 61477 CocamidoprpylBetaine 1142 1144 9334 1365 909 1354 1035 1094 921 1386 15575 1099 1041 18099 1275 1056 1310 1130 1173 1024 10270 1057 1278 1353 1437 18212 1408 1256 14424 1244 1496 1294 1349 1475 1372 967 1396 1456 1217 11339 914 20426 1351 1138 1344 1192 1445 14016 1009 1293 956 1283 9658 1554 1463 1252 1327 1505 1433 1347 Corticosterone 1178 2112 1100 1408 2736 1224 1171 2296 679 1190 805 684 3549 1595 2793 1020 4116 1780 930 1299 2148 889 751 2333 1022 648 1525 532 664 1268 1265 1564 2326 627 1778 2227 517 1179 904 719 1020 1396 575 680 709 4702 860 3300 939 1567 1926 2194 1106 1852 2587 1184 2681 10143 1209 1793 Cortodoxone 1178 2150 1046 1408 2719 1183 1171 2296 665 1190 776 631 3566 1595 2834 1020 4072 1943 957 1299 2063 849 751 2142 1024 674 1525 532 643 1268 1252 1560 2326 642 1826 2068 524 1158 904 719 820 1350 573 666 709 4843 876 3267 958 1567 1926 1992 1106 1956 2467 1192 2812 10309 1209 1793 Creatine 495635 358844 1211560 825638 267454 1207769 579741 652644 244513 803388 1639084 408828 610734 1142972 574283 742853 669517 497647 589132 575063 1620961 479712 344361 1032740 413366 1547508 661522 1303511 1563636 1022852 954854 232542 736076 645801 1429188 425256 983291 790100 523557 1198775 430049 1212469 837930 673554 920501 447795 830983 1360002 634515 1023231 582570 720432 740842 740585 538052 448332 607311 618282 656571 322635 Creatinine 749389 916801 581245 1078423 427623 1087376 722003 763598 507226 815861 1138814 512852 597009 983349 961651 542641 786870 709807 811169 1456480 661175 1260586 817411 866542 1109926 1336283 1599103 1340619 700035 1179502 1417404 832766 659147 1272325 1499766 581535 1104015 976601 1467456 1056059 558666 1003959 1148714 1098170 1581658 409158 827913 1156022 620113 972650 822667 639893 1293113 706598 1484575 910277 1175883 680183 1082349 1101602 Cysteine-glutathione disulfide 2185 2396 7345 4886 1806 9991 4275 4062 1447 6797 11813 2883 1991 10534 3896 4362 2828 4088 2287 2598 8651 1030 2929 4787 8213 11133 4922 6909 10752 7018 9638 2560 3424 4707 10228 3339 8321 5268 4272 8780 2109 7814 5954 5355 6858 2038 6320 15821 3498 5480 3600 3169 8969 6889 6919 4583 3771 3238 5580 3354 Cystine 2900 3415 9886 6456 2181 14325 4143 3537 1742 7598 14459 3856 2813 11352 5538 4454 3242 5582 2340 3521 12088 1812 5092 5732 10623 18850 6473 12462 17376 12228 12562 4966 4838 7850 14529 6282 8895 7063 6803 12847 3096 10511 6947 5468 9910 2637 7130 17828 4262 6220 3655 3507 12263 5704 12208 4873 5991 2909 7273 4769 Cytidine 24 28 26 24 16 108 27 39 27 39 38 25 23 50 31 38 37 29 34 36 61 74 25 64 33 28 113 69 51 62 96 92 26 61 50 121 38 41 33 18 19 39 38 23 43 15 32 88 29 35 22 24 53 27 26 21 47 27 30 45 Cytidine 5'-diphosphate ethanolamine 14 117 217 76 48 343 196 191 95 71 806 258 123 92 237 508 25 119 337 76 728 1451 118 352 954 1011 175 104 751 330 425 55 166 301 527 227 261 122 208 569 134 1168 114 141 710 207 530 467 27 80 80 243 271 208 320 518 132 159 210 76 Cytidine 5'-diphosphocholine 503 2566 13322 7290 2159 6247 7837 5661 3127 6548 16838 7827 5490 885 8651 17966 2379 7189 5714 2362 11890 5261 5094 7920 16477 13672 4696 5121 21229 21583 6844 2534 5268 13803 17267 9769 8341 4809 6914 27042 4158 16511 2483 4549 10165 5961 8896 6975 1000 7392 4762 4409 8502 2718 8300 15456 8893 2647 4220 7134 Deferiprone 2358 3132 16308 2312 1562 7779 3178 4952 2653 5252 7084 2675 3452 6109 5798 4928 3635 3996 3456 4417 112526 2893 2913 83616 4342 8856 4044 5246 10610 5366 7010 2715 5551 198 4823 518 544 285 497 626 205 856 254 218 455 200 564 819 239 477 205 226 611 265 587 198 1070 218 299 355 Dehydrocholic acid 2966 4236 5918 4130 3830 9575 4757 4926 3638 5634 4019 3695 6548 6584 2944 6044 7195 4512 4001 5867 6708 6001 3769 3824 4162 5381 5244 3884 6535 12344 6970 5589 4683 384 5381 934 280 717 491 138 325 236 219 214 281 459 667 296 261 304 159 378 386 283 400 412 369 443 309 314 Didodecyl 3,3'-thiodipropionate 323 1009 117 309 569 352 448 292 452 423 120 246 1604 175 400 1156 491 1580 728 262 97 405 356 492 834 84 862 339 122 682 276 698 472 216 223 75045 117 412 877 88 337 303 239 1467 316 34938 220 206 912 273 406 776 159 294 326 644 1521 990 681 914 Dihydro-4,4-dimethyl-2,3-furandione 985 926 981 807 1276 1153 1049 798 766 1268 896 993 1110 856 924 930 1091 1528 910 873 980 708 581 768 896 901 752 857 1016 872 898 651 882 849 806 1114 828 820 791 952 742 962 712 834 787 469 892 845 737 772 569 950 794 815 997 964 834 943 910 1211 Dihydrocapsaicin 578 891 8918 921 849 3089 620 1044 481 2178 566 974 1135 864 1115 2512 1044 765 1273 2542 678 2419 498 810 625 3204 5131 458 1240 1028 2316 1758 1346 702 621 1157 620 1163 1376 562 697 4702 429 5754 347 624 27430 812 703 1721 838 562 1389 895 752 641 675 736 15662 682 Dihydrocoumarin 3329 2519 2258 3198 3009 4247 2961 2108 2791 3868 2214 3237 3763 2705 4254 27937 7799 3263 5766 2698 3345 4508 4968 3218 3903 5271 8728 3219 3064 4092 12996 2633 3318 4217 2312 31252 2669 3474 5204 3241 2313 5762 2734 3040 3138 2338 3869 2233 4672 3275 3671 3661 1981 8533 7710 6042 3513 7599 2811 6964 Diphenylmethylphosphine oxide 392 401 426 415 342 550 457 507 811 343 376 355 361 371 390 356 349 317 336 408 731 534 424 495 525 373 353 450 428 906 282 314 236 268 333 70086 311 263 65985 214 324 534 245 284 235 245 197 397 360 443 323 344 542 424 385 346 382 359 290 363 4-Hydroxy-3-methoxymandelic acid 20924 41520 8020 10030 24642 17575 21754 19033 11247 22826 8677 16098 20602 9943 19806 30228 29752 56218 19190 16312 7998 18306 12961 18813 26493 9178 21861 10870 7225 21424 13845 12486 31484 18056 11704 40161 20783 29027 23376 8434 17459 13590 9088 29481 20477 136987 13816 9677 14204 7776 29022 16799 7844 31577 39452 29223 22141 40663 14723 35979 Turanose 580 2034 14856 2365 1645 11485 6778 4702 1852 3589 31376 6158 4717 2051 4239 6334 751 1723 3818 2122 4548 1323 569 1538 1317 4259 1234 3182 36493 6492 3865 2268 5778 5709 47638 6220 15318 2419 2590 5205 969 6253 2472 1780 7149 1885 2475 2689 311 10188 2802 1489 5034 222 2795 5133 3209 1006 706 2011 Ecgonine 1154 552 8515 1824 945 4831 1721 2179 304 4306 3228 2446 2059 6087 1561 1539 3123 1227 1470 1851 10572 2073 754 4152 1999 5959 1580 4535 16998 3004 5984 709 5594 1723 10552 1447 4715 1908 1442 6443 460 7531 3905 2039 4665 766 3489 4274 2938 3562 857 1717 2786 2464 2452 3191 2910 2706 1534 1098 Ergothioneine 244 209 188 316 187 308 178 249 395 222 590 171 358 758 318 389 204 235 224 350 334 434 241 381 414 1490 697 265 414 366 513 167 197 459 641 330 224 270 198 284 189 243 189 582 564 267 214 300 187 246 446 268 447 1959 592 431 220 406 357 298 Erucamide 1267895 3550820 98004 41007 173100 54413 18232 123004 115784 51695 13863 35801 1778886 30587 1456582 34376 76339 4451180 94970 74237 51039 181820 153788 153816 417557 81614 40111 47500 47717 17628 26631 83117 3176257 73918 49333 730683 23069 232762 90842 49679 158886 323144 2094295 79368 21827 1754720 334255 173151 25740 193000 379043 85549 151031 124971 81917 136751 1665692 118839 36558 668943 Ethylhexadecyldimethylammonium cation 835 118285 344 563 1078 754 381 914 480 1508 1663 470 761 356 771 1148 1036 1206 307 635 395 389 876 433 377 317 1507 369 385 1574 343 608 654 646 651 5546 839 44226 616 300 679 454 1116 1392 311 1271 1107 426 523 505 1225 601 395 770 1690 1188 1018 10119 712 1048 Ethylhexanoate 1774 2665 6750 1291 3336 3543 4962 3219 2301 4904 4918 2105 4282 5410 3349 4327 6866 5298 3257 1309 9145 3682 3584 20119 3300 5004 7969 2211 1782 3302 3972 2621 2006 369 1501 439 306 833 487 257 364 1172 200 1024 213 402 4120 396 568 523 497 557 610 600 634 539 609 593 2363 692 Flavin-adenine-dinucleotide 148 216 754 384 166 772 390 270 170 507 1755 403 195 724 378 734 164 350 381 292 1114 496 208 423 574 789 364 468 1353 680 575 370 373 391 770 385 560 322 391 825 197 1031 539 415 903 244 420 743 220 438 308 275 599 311 556 550 333 216 398 312 Galacto-N-biose 661 542 7388 1597 263 4187 1655 1056 209 3002 4794 1005 599 5168 906 2823 1316 1024 2316 3865 10425 988 439 5521 3106 9470 2009 3691 5023 2333 7853 713 2058 2042 3624 1745 3661 1757 2545 8305 278 5611 3374 1677 4432 557 2461 6152 1328 2021 1395 2186 3186 8942 3439 1646 1620 1608 1254 804 Galactosamine 901 1164 932 2629 740 4779 3432 1947 598 3203 12126 1178 130 1327 1693 1754 1502 1096 90 2908 1888 97 1115 2640 1426 5978 1217 4560 7558 4346 3800 123 2012 652 19992 1566 5413 2356 2248 4371 560 558 3835 2570 4541 119 631 634 1249 2614 101 919 484 407 3380 1398 1896 1120 2145 1578 gamma.-Glutamyl-L-glutamic acid 278 88 1044 295 74 1112 259 246 63 700 1259 259 82 790 85 282 113 200 72 152 934 94 73 185 305 666 121 603 1212 526 464 105 218 349 844 205 298 301 263 1491 111 433 596 247 887 90 258 759 176 230 120 120 459 230 323 210 163 146 204 98 gamma-Glutamylglutamine 4026 2591 18974 6548 2264 15515 7970 2365 1272 13020 13222 4788 2541 9038 3900 8647 4046 5618 2950 6071 9273 2584 4115 5445 4754 7078 4639 7278 10591 15946 8559 4253 5195 8505 11819 2376 6493 5298 6091 49001 2557 10145 17503 6501 17536 3603 4015 19373 5341 5267 3259 2791 8603 2219 9177 5394 4775 3042 6079 5822 gamma-Glutamylleucine 1669 871 3089 2132 506 3940 1017 1848 469 1557 3759 904 901 3274 923 1112 973 1241 1048 1587 6242 1949 798 1586 1739 2911 1759 3553 3644 3102 2905 624 1488 1847 3393 1237 2100 1811 1338 3625 442 3124 1922 1346 3617 401 1363 5710 1066 3143 1154 1121 2693 1718 2827 1535 1752 1122 2181 856 Glu-Gly-Arg 64 62 130 98 53 156 82 72 60 133 186 87 78 134 81 175 76 64 63 83 177 72 59 102 82 112 66 99 203 144 104 144 86 103 361 112 121 86 98 124 61 104 124 78 115 62 68 156 79 133 74 74 104 344 70 68 86 79 90 78 Glutamic acid 17349 11981 75461 34254 17549 76653 30656 33221 13717 40670 139407 38112 11857 61135 19993 51996 9102 20037 25246 18181 88656 13599 4813 24043 37041 128329 15265 49782 104712 27586 46857 12603 25352 27623 83567 27733 31171 26848 27449 89227 11450 56681 39430 15853 57364 13509 33830 58813 10206 31976 10076 22005 43419 43382 29244 33062 17527 19542 30783 11202 Glutamine 194041 208101 725389 402890 128173 681088 325151 279990 137842 604832 1141156 214690 270479 809130 358481 352993 314182 405977 307476 645676 1072509 327714 296949 619929 451119 921655 420483 501797 928699 769923 548311 287660 365849 462427 794220 293284 645697 355108 429480 1064396 156719 869201 665911 479854 1086662 183717 449531 1240980 344909 471599 326483 414832 848038 235630 806456 362180 399845 391325 478434 384550 Glutathione (oxidized) 39 53 123 63 58 70 60 58 62 64 73 50 61 54 52 61 52 56 59 57 113 17019 52 55 68 88 72 74 91 62 68 50 58 108 57 71 61 61 49 151 64 103 62 61 68 58 50 61 66 74 54 57 60 68 59 54 65 55 67 58 Glutathione (reduced) 58 77 565 291 95 221 75 85 65 154 315 117 87 421 136 102 133 127 86 91 840 36041 65 284 608 255 95 192 350 123 160 90 99 388 172 60 170 115 124 1143 61 654 154 172 160 88 107 333 90 162 75 94 254 361 157 128 189 275 133 97 Glycine 83 154 2173 567 147 917 259 218 82 892 2404 217 198 1271 328 548 322 282 213 985 1886 103 263 520 612 2612 667 590 1822 1132 613 246 464 706 3038 348 1623 350 821 2306 86 2484 1367 534 1677 109 913 2445 277 405 227 326 1938 692 980 506 383 392 409 361 Glycocholic acid 5597 10496 17871 14260 599 7545 30354 4060 4676 13141 12169 6467 13406 44925 4653 52113 7767 11177 21405 3174 17890 9615 5121 10792 2249 14031 24656 20254 16185 9435 14512 9454 23707 5350 8394 10140 18008 11296 3504 7643 1632 15658 12972 3368 5644 8048 67226 35401 2725 10108 2504 28900 3169 3689 2359 24237 9431 3009 2753 11678 Glycodeoxycholic acid 1729 7871 4927 10026 818 6168 14883 5130 1360 4572 1117 1475 6626 18650 8150 20914 2322 5482 19587 4144 625 10458 1702 8343 1355 777 31111 11184 1550 9173 10111 11345 17720 6601 6421 10893 1254 7253 4849 1786 660 6737 4063 4952 8254 3487 40665 11071 403 7274 1559 23817 3977 1328 2225 19909 5112 2405 4532 14441 Gly-Leu 477 273 4429 1588 734 2028 1298 1918 338 1399 3130 2345 452 1664 362 2974 1884 429 885 618 8092 1141 422 4289 4410 2481 3135 3383 2087 4677 1490 422 1403 312 5326 419 329 377 228 1166 170 863 340 315 1307 163 262 619 268 325 500 251 836 235 507 340 336 452 434 264 Gly-Tyr 381 741 4069 559 592 1335 834 1539 318 118706 3725 480 3684 17292 656 635 571 7340 492 2333 4119 556 932 1677 1001 3230 970 728 5404 3354 1946 880 1743 1268 1850 482 626 783 631 4473 369 2691 1024 840 1392 883 955 1473 371 967 249 507 1085 610 1071 545 608 677 1368 510 Guanine 353 371 389 576 1058 470 370 334 315 506 464 393 454 385 456 422 352 423 397 395 520 375 1370 544 574 478 593 420 433 442 447 447 392 476 407 377 371 365 340 548 292 453 416 359 382 382 405 332 316 319 304 355 425 393 356 423 597 393 405 306 Guanosine 5'-monophosphate 90 90 901 236 83 413 351 184 104 358 1476 222 116 312 117 317 78 200 119 65 570 645 82 205 596 501 84 156 1808 424 326 113 166 420 540 378 542 183 140 980 169 449 106 255 378 128 358 462 80 419 166 254 441 1612 216 256 121 223 114 111 Heptadecasphing-4-enine 8475 13281 112 321 7969 139 15557 18430 12862 16983 145 9680 18094 46 13463 23060 1737 18254 25660 13476 45 16650 11726 3460 2748 25 15647 5577 34 2839 54 16403 15086 1602 395 14280 111 2113 1714 51 7756 110 5703 24871 707 66589 4654 40 292 429 1678 18169 196 17757 4282 17365 76 18002 1937 18672 Hexanoyl-L-carnitine 9210 3010 2752 5185 5253 6076 2628 5424 3135 7636 5134 10458 9049 3988 2425 9088 21869 2737 8674 8389 6571 10287 4578 16137 2789 7806 11051 10374 7762 4979 18815 6617 5298 4913 5236 3579 3202 1330 3823 3779 6470 7172 7784 9067 5397 7466 1173 6224 18035 7704 9648 11900 4714 46654 4118 5789 3406 19480 7230 8340 Hippuric acid 329 210 324 133 598 746 416 589 147 333 404 270 266 1013 111 144 96 454 71 265 1151 187 105 86 388 1733 218 380 2664 688 774 162 112 175 1116 125 346 241 257 1354 267 291 143 95 217 82 421 700 319 573 77 128 902 292 1239 363 753 396 437 417 Histidine 88281 128675 193618 224646 75744 208831 118591 142690 75338 122354 297502 96955 128074 234212 169754 133102 115986 155534 136441 232283 288224 94753 158779 314035 136635 266125 184526 160057 318912 297955 225990 134300 230632 175009 416233 123659 235562 167280 168241 250967 88383 274507 198748 185895 364876 88106 208191 330999 134256 197174 153389 168881 348208 94890 343757 164501 153793 118612 236853 144480 Homoarginine 3670 3601 9289 9536 1902 14536 3613 6360 4302 4866 17243 2807 5313 11677 6634 2758 2243 4032 2932 7419 12568 2962 3925 8952 7304 10583 5621 5175 12840 7387 7891 4957 4744 10598 8504 5200 9740 7295 5110 20170 3673 6538 4492 5617 22771 2330 2448 9800 3268 9935 8430 2835 12249 1958 13459 4549 3101 3008 5854 3612 Homoserine 14 30 205 9220 38 134 45 189 39 67 73738 65 38 109 45 47 53 73 36 77 318 38 6574 58 91 162 78 61 171 76 82 48 43 110 175 64 88 62 59 40551 45 165 90 77 131 35 394 300 5493 15502 41 44 125 362 21744 64 64 64 53 64 Hypoxanthine 20 16 17217 5204 3953 17805 5886 17043 8 66859 22046 23 35038 472854 9648 152623 24577 22 20 4873 454014 87440 17 496772 93531 913818 214360 9372 58134 14374 42006 22 19893 9248 43942 11958 22610 24123 7119 32605 21 325839 33 85641 124938 20966 468198 276484 32063 19847 7649 25 644286 808903 348674 404092 8262 434913 330078 10062 Indomethacin 26 25 25 32 31 21 6344 35 27 30 12 39 42 36 22 14 22 4067 50 36 56 42 32 37 28 23 39 22 29 31 56 34 19 11 48 78948 16 18 20 12 12 43 13 15 70 13 12 11 24 31676 13 16 33 29 31 42 36 20 24 32 Inosine 1468 563 741 262 78 285 386 277 33 2286 593 190 497 116333 135 5143 303 87350 138866 176 100168 6109 5636 137884 3650 138993 28078 795 1028 2730 4466 6437 312 837 7539 238 224 2166 289 1180 371 29559 663 3499 5193 216 30158 17732 492 255 102 69460 163012 7323 117584 95788 207 27373 75877 391 Inosine-5'-monophosphate 35 128 1143 148 78 1120 940 238 226 774 4436 665 179 356 274 959 75 752 537 160 1581 192 149 534 3312 2094 168 1101 4083 3158 480 192 278 670 1073 1345 1476 85 93 255 106 1941 324 447 1243 181 1357 1708 28 883 377 643 1644 4072 791 2499 106 683 175 66 Isobutylamine 1574 2584 6868 2591 1994 4973 3083 2669 2462 3829 5909 2285 3610 5804 3278 3609 4255 3341 3001 2474 16797 2548 2692 11933 3832 5844 4236 3282 7387 5121 3828 3104 2783 593 3377 434 579 598 524 660 464 691 571 647 523 434 551 658 451 537 409 477 624 598 535 522 529 702 515 558 Isoleucine 27673 20194 43634 41400 7507 41723 14100 47210 8737 25238 47503 11024 25058 44974 24598 19462 15843 18349 22151 31487 85997 40330 17037 34381 31070 53942 32550 49915 48664 40015 47636 8926 42956 34746 35423 29051 29691 35156 28494 43203 9752 46024 26989 23856 57933 9080 31665 91459 20122 50038 28455 26028 50380 23370 47522 28705 25784 19342 34183 16173 Isomaltose 2432 7502 14318 6799 6342 27316 21133 15630 8033 10289 31378 19097 17039 3249 16472 21222 2723 5964 13606 7824 6131 2406 2195 4758 2435 7290 3978 7975 40683 18507 9656 7681 19476 8722 58356 21681 27184 8144 10771 5977 3788 8359 7059 4093 17825 6884 8138 5141 1363 22877 10821 5572 8071 322 7762 16492 10462 2079 2223 6303 Ketoisovaleric acid 29 42 28 27 28 5 28 23 21 29 10 26 27 17 24 30 28 30 37 28 19 33 26 31 38 50 24 36 33 20 14 36 22 41 18 29 29 34 25 54 31 45 42 35 35 20 23 32 32 30 23 22 42 28 22 20 23 32 26 24 Kynurenine 7916 3135 13196 8289 1470 24185 9317 8205 1870 10144 6718 3165 9336 13624 7291 6115 6823 6837 8558 7207 13519 9037 3564 15376 5054 7827 11386 11454 7492 7414 33596 2572 7551 14163 8337 11046 21228 13773 11952 13222 3470 9837 10219 12554 16875 3292 8265 19046 8355 22213 5390 13043 6450 10513 7865 5501 5394 12362 12201 5895 Lauroyl-L-carnitine 1531 1381 331 642 1981 633 1276 1410 963 3194 371 2842 2288 378 2408 3316 3234 1298 3334 5446 350 5925 1928 2165 489 431 3852 2307 481 674 1093 1177 1265 786 863 1302 408 1608 2207 388 350 694 1614 6200 2595 2411 1465 377 3305 1495 3751 3465 396 19284 985 2400 608 5796 1466 2617 Linoleic acid 7908 12825 8715 6218 17141 11451 7456 7174 3337 10264 33777 4034 17588 7911 10840 14316 14153 7176 11120 18748 12349 5010 5743 21766 9222 45955 21503 20575 15828 7055 28506 21268 24904 41850 20389 18206 46913 24081 34816 144952 10404 11388 47371 68478 115546 66634 67543 39932 9706 7970 12895 18790 8594 21889 14477 6346 16588 36495 27758 9784 Linoleoylcarnitine 6836 5426 3491 7817 5840 15148 8341 8677 4611 9397 3460 9817 11111 16297 28882 19546 22411 13164 33850 24965 4087 14721 9309 31734 25105 18960 29998 4507 4708 10266 23569 11400 12490 7231 11384 6871 10887 13036 18715 4097 5690 18138 24853 27334 42448 12253 36555 17952 26486 13501 13322 20930 16671 112984 16020 22470 5729 33145 25132 11722 Lysine 46198 46117 174292 118034 21644 214917 56141 66893 28307 93360 321560 35482 26309 152226 72817 38636 29223 58072 33304 83610 316641 19351 61224 92399 118992 254529 80592 157341 193598 148946 129642 40850 90768 107418 201789 90060 150021 77339 87339 138712 31753 134629 86357 76928 238674 21060 59957 270238 36793 101620 67890 41436 207012 44516 165222 67685 46143 31877 92949 37638 Maltotriose 217 618 3364 1351 686 3975 3600 1359 1066 1005 12052 2422 1324 335 2138 3854 300 662 2124 990 2462 273 370 1040 340 1556 584 1018 10008 4296 3129 1694 1834 2434 8004 2235 3879 1568 1949 3869 941 2303 1111 862 3544 1416 928 1011 114 2958 1275 508 1369 43 1395 1558 1691 258 553 1221 Methionine 12559 16206 33888 29688 5962 34992 13753 24718 6260 19876 62511 8521 13897 28574 19456 15474 12637 15597 15292 34996 66779 23185 13252 23087 14316 38098 28869 20462 48175 38352 34925 8106 27331 27219 49346 16724 46043 30242 27687 55750 6852 34172 20696 19804 48994 7949 17786 79390 11050 33207 20003 16459 45060 7204 40435 26828 18551 11099 19723 16822 Methioninesulfoxide A 1998 1769 8502 2492 460 4734 1418 1943 282 2380 6716 1200 1274 5765 1223 2392 1261 1351 1690 2417 12414 1502 1024 2606 5782 3942 1857 6531 7928 4412 2299 1811 2494 2719 9705 1425 8400 1493 1542 4393 272 6794 4306 1231 4936 394 3461 8951 718 2571 749 2772 3988 1379 3727 1808 1714 818 1464 1088 N,N-Dimethylarginine 21887 16672 94720 40568 13247 78951 34504 35229 8914 60878 116814 23677 20090 90971 29316 36197 27568 29351 32894 45092 145815 17114 19251 61951 44618 112975 34447 60843 128920 76235 93615 20818 39088 47265 103009 36432 83324 40547 37462 128934 13499 96868 71256 38933 92223 14390 42910 121095 33045 57550 20235 37438 71370 35866 71591 36700 34816 25678 40656 30402 N-.alpha.-(tert-Butoxycarbonyl)-L-histidine 13857 19886 34013 35907 11485 34414 17558 20596 11680 20458 48463 15998 19485 39018 25856 20001 18971 24568 21050 32501 47746 14973 24799 46126 24003 44572 28827 27222 52615 45933 36397 21592 34524 30474 66223 19825 38142 26512 26476 43530 13431 45776 33171 30303 56180 13812 32130 54060 19927 32438 22971 26219 54404 16886 52915 25996 24902 20084 37230 23074 N-.alpha.-Acetyl-L-arginine 4669 3874 4974 4230 1962 11421 4169 4708 2075 6654 14452 2345 6087 9809 2970 2917 5042 5959 3258 13862 10820 8817 2190 4220 5136 4186 7897 5875 5149 5931 7886 5172 3640 4221 8624 2723 7926 4859 2923 12271 3825 7436 5173 7406 10005 1530 4347 10823 8115 12889 4344 2950 7351 2367 8742 10239 4454 4944 7308 3487 N.alpha.-Methyl-L-lysine 1057 523 1578 979 42624 1341 1669 6036 313 1241 1706 973 597 5224 1081 599 1622 1795 946 3217 58465 1320 274 1381 1688 38610 2550 3589 961733 1281 3366 686 1321 1797 1232 1664 3770 1263 2689 120881 654 504488 1819 2616 1738 324839 2074 3484 2400 2522 711 923 625 1450 3152 4566302 2373 2567 478 978 N2,N2-Dimethylguanosine 991 591 1064 896 331 1275 947 1126 259 956 1368 475 832 1104 851 1070 825 880 1166 1733 1479 2087 453 1118 1114 1483 1675 2064 1137 1366 3402 668 965 1406 1553 2328 1676 1420 1862 1530 292 1390 1444 1605 1998 594 1122 1606 973 1254 812 985 1204 1692 2149 1035 1657 1199 1264 1284 N8-Acetylspermidine 2334 3360 13549 5372 1353 13821 3244 3401 1470 9227 13596 6096 5524 13150 10185 5496 4472 8040 5874 10377 48906 3847 3322 11287 11824 61742 4979 17221 13371 16251 10743 5904 5562 9437 10210 7084 6346 6149 12676 19179 2634 20577 12303 7363 20791 2927 5356 20015 3605 4820 3108 8457 12469 11057 15144 12748 7179 5575 6222 4200 N-Acetyl-5-hydroxytryptamine 766 868 1432 712 807 605 794 811 883 751 816 786 786 1182 752 855 742 749 829 776 555 650 707 500 973 913 787 964 778 603 651 767 701 1034 405 9244 1016 766 802 1037 768 1024 776 938 883 825 840 1071 804 785 804 886 961 928 824 883 882 940 789 810 N-Acetylhistidine 368 668 2699 982 535 1655 939 856 472 1144 1601 634 550 2636 728 917 1224 1323 1027 1447 3810 608 734 2197 1302 1595 1269 979 2625 1264 1770 911 1292 1231 2264 996 1611 1280 1006 2726 429 2232 1600 1529 3408 785 1686 1586 1428 999 506 1121 2299 2142 2010 748 868 816 2107 1151 N-Acetyl-L-carnosine 2075 1417 8855 6876 884 14695 2428 3796 350 6838 28543 1295 874 15934 1965 1065 2136 2188 1022 13287 7547 2867 2346 3220 11830 17524 13801 12636 8902 7573 13950 2220 1678 12554 29478 3821 10395 6008 9804 13842 864 10004 7328 5353 13214 214 7092 16419 1289 4784 2398 1578 17731 3991 10909 4766 5007 1730 3764 2846 N-Acetylsulfamethoxazole 12 19 48 21 18 23 24 11 12 17 38 17 26 34 42 17 22 20 9 36 126 11 27 143 23 19 28 332 33 42 36 16 27 12 32 1171 12 9 15 20 21 29 19 28 1874396 16 22 16 10 18 19 25 40 34 41 14 19 21 19 32 Naproxen 39044 90799 605 71105 55253 112777 558 113556 479 822 629 73829 766 941 57045 637 1782 564 586 143221 966 93947 3882 1396 87246 553 1079 70617 78771 134032 2250 82543 81263 702 147146 4527572 314 79987 1151 317 280 147455 342 26356 5111 290 294 424 32068 698 309 6384 160851 546 143909 61573 142418 619 547 120299 Nelfinavir 308 504 581 393 346 624 393 285 118 783 404 174 659 614 398 484 276 539 301 340 499 339 345 450 304 460 428 356 540 388 559 350 323 306 573 119802 329 467 311 403 225 607 256 314 245 327 260 430 346 492 304 318 508 366 430 406 538 322 392 260 N-trimethyllysine 37525 16333 64876 89160 7671 120428 22078 26182 10956 42051 188011 18815 31325 106644 25386 27753 20754 26163 23760 35041 100196 14998 24633 39867 100795 109414 61829 86865 82586 84779 102917 27230 28296 40596 118936 25024 54846 36030 41822 52110 10024 63669 61946 33499 101574 11198 29195 160982 19238 243351 28608 26480 84618 29547 78525 63600 39236 20466 44757 25410 N-epsilon-Acetyllysine 2117 1744 6958 3964 1479 5404 2060 2105 880 4200 5831 1931 1760 5984 2918 3373 2463 2083 2265 3723 8649 3845 1961 3533 5722 6543 3208 5908 6043 4196 5547 2132 4098 3946 5581 2108 3757 2696 4160 7926 1250 6211 6559 4729 9800 1201 3788 6498 3032 3482 2365 2416 4845 2758 7458 3831 3551 1953 3713 2225 Nicotinic acid 10497 5882 13621 1202 1461 817 558 655 234 783 951 359 612 969 375 405 509 569 331 442 2401 342 526 662 897 1162 572 760 2151 732 798 2067 361 360 71579 1181 430 340 309 772 177 408 361 195 438 113 578 670 344 649 150 263 655 335 1472 367 759 468 979 504 N-Methylaniline 960 908 1132 1214 911 968 846 1124 1094 961 959 975 1044 953 938 841 990 935 1315 864 1043 908 1012 1057 1007 1101 1195 910 1061 1009 821 1187 974 981 1152 107085 809 889 950 896 755 1090 918 749 928 693 989 1098 1021 1042 746 1324 984 925 1003 1103 904 998 989 1015 N-Methylglutamic acid 598 326 3530 1118 184 2105 729 784 141 1298 4857 444 356 1571 686 784 514 409 237 1225 2303 374 389 956 556 2321 556 1758 2837 1818 1334 489 760 1712 2968 528 2232 1035 870 1630 136 1592 1856 1136 1830 141 376 1920 381 953 473 321 1790 449 1505 550 761 449 864 675 N-Methylhistidine 38651 27123 42728 64074 17394 121125 28389 40443 14448 48912 146476 18954 41399 89554 33318 31543 23182 26982 37381 73394 52829 44132 36120 48808 56998 93444 97655 83725 53018 85541 82800 28872 33674 43443 160407 41783 58426 71829 67402 43804 16682 58342 30012 39064 97394 17564 36184 109720 31309 101628 56046 26917 28924 26856 66328 47133 48393 19352 68096 41698 N-Methylisoleucine 573 337 1162 459 122 996 1298 510 86 489 1305 636 482 2762 375 786 3831 501 879 2503 1991 1317 244 2236 919 1276 1286 1239 7978 664 2249 208 993 734 783 2097 2446 217 3938 1345 433 6299 1722 680 3671 462 9077 1760 2986 1779 410 1166 895 3933 898 708 1249 1192 424 1119 N-Methyllysine 9913 6439 135899 60944 19788 42607 12201 44811 8424 21499 141111 37699 5341 39877 9278 36790 16607 8946 10910 13550 65511 18025 14159 14200 96588 61559 71508 96923 59708 97768 26994 8187 30740 77074 169459 15421 32386 51807 10005 43574 17921 143202 21217 60176 23896 14031 15645 34754 10173 26348 15192 15807 36735 13529 102903 46309 43957 34151 28390 33364 N-Methylphenylalanine 1967 1389 2000 219 1225 971 1432 2399 3641 675 1280 983 1526 346 663 1326 756 1317 329 1785 6566 2721 1017 3760 699 393 4362 6045 380 1159 278 1502 3029 197 935 189 235 185 182 348 924 638 273 1983 4705 245 405 346 174 225 190 1850 182 203 3120 1647 256 252 2293 1738 N-Methylproline 2562 3368 11585 9939 2018 10028 3898 6516 941 4222 5365 11046 2146 17369 23611 6673 5446 4988 4429 3540 14572 17445 94716 16283 4329 9414 5630 8687 19934 4969 14072 2121 4518 40344 5773 11729 10411 285270 4329 11116 6338 10390 9933 3923 8175 6447 5255 6675 23764 11351 1915 3376 7333 25534 3912 272214 9589 4545 84399 2928 Norleucine 39091 29727 48908 82810 13327 77416 21251 62191 12591 39279 45481 16373 34825 60518 36277 28845 33160 33822 32494 41630 79340 74069 23567 55462 44834 51756 53000 74968 46421 58465 79428 13191 66213 63513 60958 33910 50499 57289 35388 48569 15300 70932 46352 42636 82186 14320 54480 126529 34572 81624 36504 40295 76047 55424 75536 40573 53246 38319 63105 22339 Octadecanedioic acid 10085 11564 28327 15762 12637 21180 11860 5868 3137 23788 69588 2207 17487 9685 17120 69786 18527 28990 24362 46535 9127 7320 12281 22692 16694 96507 36685 23505 53239 15502 50732 26612 30827 51853 67767 26386 73956 42838 49968 137461 13930 15775 66844 79250 128718 90807 156272 92169 17991 14064 16177 43856 16357 31385 27491 17026 17143 24843 60753 9987 Ornithine 18604 23878 36556 37795 9484 69759 22857 30623 13922 33178 94926 19856 18278 82918 38534 23498 18126 29761 27455 36874 144522 8715 27931 62746 55776 141102 55100 82803 67448 73362 40172 16077 39823 24598 73480 29549 60103 28403 38868 26472 12796 108114 50879 45378 123094 12704 49290 151679 19997 37547 26171 36094 101624 37238 64304 37703 25260 18187 39850 26333 Pantothenic acid 346 387 9075 373 4652 12211 10062 295 407 11967 7078 432 2586 12552 3148 335 9121 3912 374 24356 10647 386 1870 134 357 12650 318 7966 8919 8329 336 5721 20196 3950 50302 1507 476 342 5928 9528 381 52377 436 511 377 414 377 17665 428 456 343 389 8890 424 381 373 416 458 432 422 Paraxanthine 22007 44730 8561 3292 2077 127354 26910 18480 2243 27164 64865 38795 690 25370 5334 10737 2051 36634 4837 18039 2254 123351 16247 6844 15184 33965 18880 59047 53678 5928 6934 45480 56056 29509 626 8123 23512 36625 22406 50184 3002 43666 183631 52869 86868 8629 16910 65051 2636 25820 7048 24095 16709 648 46209 3777 15747 3712 15441 27397 Phenylacetylglutamine 72467 67636 11797 29468 4875 79062 82173 48684 10095 43314 60036 17186 136391 96790 68099 64195 29156 78546 75708 39378 60481 130953 21366 139975 36891 40602 41522 185336 68629 18281 58677 54340 52434 143957 142342 199409 51548 41377 57551 56792 11081 50170 131810 117272 134023 57602 39224 85539 44660 223393 69776 40997 47895 170218 31789 65956 155090 45279 66555 35858 Phenylacetylglycine 303 316 332 237 254 215 378 408 280 417 246 435 872 267 407 364 372 449 357 342 357 431 317 574 350 208 982 365 238 464 136 406 709 295 445 309 222 238 257 396 205 249 290 283 379 271 278 305 236 376 224 293 303 310 271 333 332 355 301 265 Phenylacetyl-L-glutamine 47332 39341 5874 20392 3067 57041 53172 33405 6187 27393 31975 10719 80152 56901 44794 43917 19002 49413 50874 26002 23289 72098 13602 97793 20945 23914 28897 98717 34445 12313 41044 32099 34269 101466 106321 117043 36137 29342 38239 39883 6824 34481 103492 73440 111938 33940 29853 63533 32112 139683 41278 29966 33762 101019 21218 40467 86852 28142 50324 22810 Phenylalanine 94679 111658 179195 188489 37606 212567 129240 179072 33947 128948 97709 65969 95842 154406 111750 117119 98657 115058 132684 145762 205743 200034 79255 197161 96717 138058 141745 183628 111063 154139 214481 61470 193713 204731 233940 145326 224081 177960 151869 224148 46092 313397 164842 136908 423900 53943 201240 309846 99480 252270 103691 189993 246139 189928 270238 191171 146350 160847 147302 108497 Phosphocholine 2399 4627 14570 8446 3074 13529 8956 6884 3328 8757 26230 10107 6280 8645 10059 18457 3436 7195 9372 5292 27744 6669 3593 9430 16334 20516 5356 9427 33512 12629 12449 6324 7643 11848 18580 10736 9696 5107 8090 20049 3817 20807 5446 7641 16938 6408 11149 13778 2340 9322 5336 8566 11430 7141 8660 17843 8227 9156 3922 5520 Pipecolic acid 34089 33039 138066 88674 15662 160526 40761 46627 20692 69997 242030 26672 18726 117028 52516 26794 22140 44132 24259 59630 239906 13855 45401 67257 92806 195419 60030 120354 151921 110017 97421 31536 66714 84758 154414 65644 113749 57013 65056 113478 23658 101882 64829 58944 174826 15232 44231 203597 26342 79501 48674 30554 153908 33098 124072 49304 35283 23414 70259 27972 Piperine 7802 9266 456 2013 9743 2579 543 8992 4869 535 1851 438 33848 195 662 21500 356 1839 12389 35748 379 23212 8105 479 4222 929 5499 468 269 2120 4121 14793 849 11376 1549 9277 1378 19227 16932 227 1333 149 486 14362 9671 7292 177 9376 289 1352 15502 2117 2178 3463 584 1550 451 361 12482 19262 Proline 17088 19325 29376 29108 7298 18650 14642 23966 9841 11462 34267 15458 10762 22549 11215 65032 14967 16462 16592 22728 50221 42708 15562 11728 11821 28294 23330 13341 25543 17201 19655 10254 26962 25456 24360 22337 24980 17245 16085 35990 8116 34148 20996 17082 15266 33462 24643 32727 9700 18234 13844 24540 18568 12743 15434 20316 14783 10917 18948 14602 Propionylcarnitine 171516 55536 131813 189316 25532 273678 66396 153779 37851 127626 310488 48244 109601 190401 88265 81216 112463 59931 73387 131511 320359 201875 79445 150353 88126 184286 148307 281952 264660 162785 368654 47946 144913 216569 355143 115232 203762 184966 81682 328686 42731 177002 150627 121073 213245 61197 132393 348570 101421 417602 137509 111513 205753 97959 134577 199538 156465 105177 211180 91754 Pro-Pro 225 170 350 512 176 438 253 150 151 197 419 224 204 231 177 231 263 198 160 171 269 166 164 160 253 272 210 455 324 629 539 306 217 754 204 181 237 339 372 604 219 310 245 186 236 189 195 235 129 264 158 208 196 210 206 177 315 194 599 254 Pseudouridine 127 115 134 157 86 218 164 277 146 223 137 116 357 292 222 257 175 105 148 190 270 142 180 299 150 330 147 207 323 355 285 192 155 239 290 65 267 375 144 201 174 264 342 318 446 210 250 184 296 295 238 168 186 136 287 128 104 242 267 286 Pyridoxal 127 103 280 250 150 311 196 161 87 212 246 126 132 253 155 205 273 132 124 738 328 326 102 247 169 160 142 270 406 370 253 183 179 217 367 171 260 207 215 658 89 264 219 174 197 80 153 262 243 254 105 332 206 108 177 133 1699 115 146 156 Pyridoxine 220 187 316 279 170 197 187 189 208 191 190 252 148 302 113 165 220 250 203 199 227 169 262 186 170 206 223 212 242 176 303 244 224 209 210 136 252 277 222 195 228 288 301 193 247 185 273 342 188 288 244 195 177 258 235 230 249 205 218 307 Pyroglutamic acid 9878 7113 46384 20750 9251 42949 16640 17491 7257 25014 77611 20506 7738 36779 12056 27373 7134 12123 14393 13397 53884 8627 3991 16903 22423 70490 10505 28691 61961 21053 28373 8224 15314 20351 48677 15556 21450 15968 16917 57928 6182 36762 25526 11774 37110 7783 20114 41907 7258 20095 6676 13963 29448 23234 22398 18620 12183 12487 19810 8820 Desmethylranitidine 216 212 319 249 5166 27408 3139 189 296 283 388 283 235 434 183 218 273 236 184 227 348 7060 248 262 243 129 224 331 283 285 411 265 235 268 208 30018 170 374 309 409 202 354 325 363 325 239 361 220 219 207 232 230 14665 236 411 219 267 369 291 243 Ranitidine 108 111 157 204 73700 290223 80656 139 83 121 155 110 128 166 120 115 117 130 115 115 214 73251 146 205 146 131 138 131 131 131 151 130 102 129 293 731409 120 138 121 166 94 151 145 146 159 107 156 131 122 129 83 115 202157 123 141 112 138 110 124 106 Ranitidine N-oxide 27 32 50 93 28380 368489 22019 25 20 32 36 23 26 108 25 26 37 40 31 20 71 24469 29 38 39 36 32 39 56 36 48 29 36 40 130 137904 29 32 29 58 16 39 24 23 40 21 27 41 25 34 17 20 191317 24 29 19 21 29 28 27 Retinoic acid 10681 57570 835 1172 45159 1177 708 990 325 1040 688 334 5713 1354 1333 762 644 997 956 622 764 638 522 1198 589 908 1135 505 795 771 857 929 733 573 912 2919 683 1154 746 851 367 601 355 608 500 1741 597 2726 1443 1123 601 895 600 564 573 762 2520 741 633 876 S-Adenosyl-homocysteine 604 527 1533 829 326 2202 1082 748 173 1185 1463 1049 632 2006 784 1447 708 629 1123 1062 3365 987 392 2057 2233 3671 1133 1343 1613 1778 3126 507 858 925 1984 607 1177 690 921 1260 213 2385 1216 812 2375 349 1416 2374 362 1034 503 1342 1603 849 2020 1342 960 918 754 499 S-Adenosyl-methionine 347 174 184 450 113 969 232 267 86 364 270 225 184 535 303 321 211 344 240 449 787 4251 264 557 538 655 323 956 202 897 875 313 351 229 549 176 393 437 321 197 170 711 556 216 524 148 295 751 278 311 169 354 479 144 801 416 413 143 489 283 Serine 914 1544 4564 2847 793 3828 1596 2126 711 3470 5071 1175 1892 5744 2303 2355 1921 1517 1387 4323 9175 1387 1649 3314 2431 6898 2399 2244 5991 4054 2714 1373 2611 2980 5714 1285 3248 2169 2917 6859 816 6322 3858 2393 6364 983 2984 6216 1661 2389 1984 2197 6767 1930 4037 2218 1480 1988 2114 1664 Serotonin 4741 5601 6348 5405 2798 6172 16915 828 5119 4498 9723 13443 11764 1041 14629 21347 1843 8678 20344 4517 3605 10498 2902 7461 834 4448 6884 636 9732 6251 4800 3210 10490 15933 26645 5844 19268 1353 18471 26021 9908 31780 8155 12893 31878 19176 13094 11028 1072 17810 10325 9248 6507 730 881 22888 1493 7256 3603 11583 Ser-Pro 2920 3413 23697 5508 2586 8442 2224 2178 457 3301 2047 2481 2655 4334 7257 3903 5083 1363 7539 14109 4483 1936 3783 2176 1759 1758 1632 2028 5015 2806 5384 1546 3006 3108 2370 2930 7095 5132 5718 45825 1525 4105 8680 7977 25320 1155 1603 3303 22557 10508 7327 1116 8901 1207 21822 1878 1344 1217 1790 1252 Stachydrine 11193 9704 27093 156918 42608 42318 56362 36790 9630 48463 26749 42678 35918 137111 359155 190603 89510 99409 416365 36496 77069 320103 2758994 183446 84097 65043 96554 63724 999327 29752 336584 30232 19507 742759 36919 270792 339058 3177952 448528 146399 13536 504585 212327 19638 126136 324792 405265 10297 210406 434140 7535 30198 12167 70295 54875 4741742 29188 11551 1657055 15180 Sucrose 18676 12524 51434 11319 10355 296145 280786 10119 4667 26368 89025 6862 34471 38782 8541 25708 9991 20201 7681 34605 47596 23793 8613 22879 134210 46494 12436 81580 528952 35674 16898 20330 23274 14209 893536 74011 147225 15065 30022 77246 7637 35618 28897 20803 106115 24566 38047 16843 15152 20825 9415 19848 25926 10001 13116 22002 35890 8521 10744 20118 Sulfamethoxazole 14 30 17 18 17 32 22 21 11 16 13 10 31 18 26 21 23 21 20 56 26 22 16 41 16 9 18 784 14 22 19 2 19 14 27 2472 12 22 10 8 13 16 35 46 4276281 27 8 24 32 8 71 27 60 14 19 28 13 21 29 19 Taurine 885 1506 2661 2063 1042 2401 2230 1709 1741 1956 3509 3564 1996 1944 2434 4620 1496 2646 4229 1804 9 2495 1288 2701 2779 5 2408 1668 5206 2156 2780 1255 2258 2483 3195 2718 2847 2364 3044 1830 4087 2330 2456 4022 3484 3553 2901 945 2827 2134 2574 2490 3452 2578 4161 2510 2843 1657 2364 Theobromine 21994 44233 8561 3292 2065 126348 26890 18480 2233 26879 64865 38348 690 25370 5405 10737 2040 36634 4824 17790 2267 123311 16014 6836 15184 34193 18862 59047 54517 5935 6934 45055 56056 29509 626 7959 23496 36625 22030 50184 2924 44157 181971 52869 86868 8624 16910 65890 2698 25816 7048 24086 16709 648 46195 3777 15747 3712 15160 27385 Threonine 3635 4802 23157 9220 3756 24278 8586 12569 4352 14847 73911 4378 5594 20531 8693 9596 4483 10041 6718 28451 53732 8234 6574 13273 13704 39353 11527 11587 26338 21145 11842 4801 8896 8678 26575 10514 22011 10879 12307 40740 4119 28562 13037 13398 33671 3072 10891 70069 5463 15502 12312 6196 31816 6943 21846 16577 8343 6658 9200 7013 Tocainide 598 650 737 782 536 653 504 600 610 640 663 688 616 678 642 498 673 742 654 561 613 651 660 672 812 709 616 757 676 676 781 693 642 835 687 74553 863 711 689 811 502 786 754 823 694 567 759 772 581 719 560 683 705 862 725 718 722 883 705 729 trans-Nicotine-1'-oxide 13653 16323 9238 5799 23754 27188 19881 30055 4852 26695 17153 7196 18818 44763 5842 9930 2004 29929 638 19524 47996 6565 3258 2432 16426 84243 13891 14138 94679 25901 28128 10062 5846 10986 55268 6589 17706 13235 14711 51457 8767 12416 8138 5421 13655 2125 30983 28502 14648 33468 3438 9937 48362 6171 54024 15687 35012 20332 39318 20266 Trimethoprim 78 67 114 83 52 93 48 46 71 62 107 102 45 104 54 57 54 73 71 60 117 72 75 92 75 74 63 84 107 67 91 95 64 82 80 59 106 85 49 106 74 100 76 46 119949 89 71 98 55 87 47 67 108 53 73 45 91 42 81 90 Trimethylamine N-oxide 21967 32715 28944 19593 2241 24658 14808 119251 3771 28953 347104 12231 23102 45300 23534 12988 7455 8957 16677 24434 38160 18460 14285 26818 45754 23880 48546 45810 37523 20694 40423 10165 52277 29752 97925 29462 17108 23429 16333 64750 2412 15934 23794 21731 24901 7816 7355 29689 11621 59499 17434 12126 25505 58378 25871 12448 32095 9022 7704 17577 Tryptophan 69326 55310 71700 66200 24125 33261 49740 47678 49725 61869 49198 31105 75080 63635 46506 91069 62681 74473 85030 20060 63574 60698 96605 67812 20043 73761 133878 25143 57968 29331 69269 26891 72375 82610 26114 96776 69645 119372 59262 88291 71938 45213 81180 103868 92785 76833 112830 89477 72741 114281 107370 141136 34095 41760 49789 96547 27943 65656 137300 61104 Tyrosine 4722 5246 6851 8182 2276 8620 4511 9687 2360 6604 6256 4900 3757 9676 6665 5167 5236 4996 5801 7599 20196 11689 44868 7453 3149 15823 8742 9036 23416 7073 11898 2987 7659 25035 8130 5151 12421 45791 7112 17012 2753 10565 7802 6997 11151 3296 8885 9612 4307 9081 4034 6652 8436 6579 7575 52962 7922 6222 16781 4310 UDP-galactose 84 117 730 393 95 622 419 297 213 548 974 737 162 122 426 1027 141 258 252 151 866 895 127 280 311 464 141 243 950 523 779 112 358 529 649 581 399 267 422 1335 242 687 263 263 626 444 394 443 62 263 236 204 393 175 302 569 395 118 172 193 Urea 332 373 77211 86466 320 84307 266 36622 306 601 95873 640 379 97643 400 278 67302 551 400 52542 105366 154 509 72445 112774 94277 73118 685 113346 474 90628 472 519 804 570 439 88261 563 521 80281 276 131937 679 73333 546 417 598 69655 304 753 296 454 98067 784 643 511 605 73799 70643 641 Uridine 5'-monophosphate 16 12 177 31 16 69 69 40 24 65 395 66 21 63 31 75 18 28 37 27 148 127 16 29 111 158 24 46 525 96 65 39 26 113 130 124 93 34 27 155 27 170 46 28 161 37 63 121 23 74 41 46 70 317 61 62 34 34 25 21 Uridine-5-diphosphoacetylglucosamine 130 163 640 188 91 777 522 394 145 219 1293 1304 239 183 507 1317 89 556 452 115 1999 2245 172 520 870 806 189 375 533 640 975 158 304 510 607 482 327 373 400 1952 398 2464 428 491 956 570 349 895 31 257 161 297 406 327 502 1112 516 236 218 280 Urocanic acid 14239 153 44391 312 260 45722 16052 13350 5950 49358 49981 20049 171 64325 261 39771 214 24464 9966 230 28667 135 18561 28755 334 27121 19640 248 66688 25155 302 13746 35239 417 292 26427 373 333 357 47406 345 105394 40441 319 383 341 27274 51794 292 347 332 368 44846 391 376 28710 27839 399 37226 314 Vanillic acid 19039 20029 19595 22932 14966 25497 21863 22274 18880 27311 30896 21486 22485 26530 26142 21248 24020 27116 27872 30625 30841 25812 23775 29577 19004 29983 25532 25461 30756 27938 25953 22820 26300 16738 27056 25913 26556 25230 24891 37764 18774 26866 28457 24640 33325 20420 26127 30517 24558 26204 23718 28936 27499 14647 29118 22169 24122 24728 23126 26367 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT m/z (+)-Pseudoephedrine 4.14 148.1114 (3-Carboxypropyl)trimethylammonium 7.60 146.1162 (R)-Butyrylcarnitine 5.55 232.1542 Trehalose 8.58 360.1479 1-Deoxy-1-(methylamino)-D-galactitol 8.31 196.1167 1-Methyladenosine B 7.15 282.1189 1-Methylguanosine 5.55 298.1131 1-Methylnicotinamide 6.01 137.0696 2,6-Diaminopimelic acid 9.63 191.1021 2-Aminopyridine 5.14 95.0594 2'-Deoxycytidine 5.78 228.0965 2'-Deoxyguanosine 5'-monophosphate 8.90 348.0684 2-Deoxyuridine 2.86 229.084 2-Methylbutyryl-L-carnitine 5.13 246.1693 2'-O-Methylcytidine 4.99 258.1068 2-Pyridone 2.21 96.0446 3,5-Dihydroxyphenylglycine 8.02 184.0703 3-Aminotyrosine 7.98 197.088 3-Chlorotyrosine 6.80 216.0402 3-Hydroxybutyrylcarnitine 7.34 248.1487 3-Hydroxyproline 7.67 132.0632 3-Indolepropionic acid 1.25 190.085 3-Methylhistidine 9.15 170.0918 3'-O-Methylinosine 4.26 283.1049 4-Acetamidobutyric acid 2.23 146.0799 4-Aminobenzoic acid 7.21 138.0536 4-Guanidinobutyric acid 7.44 146.0897 4-Hydroxybenzylcyanide 1.39 134.0591 4-Hydroxymandelonitrile 2.56 150.0566 4-Imidazoleacrylic acid 3.84 139.0487 4-Methyl-5-thiazoleethanol? 1.31 144.0463 4-Picoline 4.54 94.0646 4-Pyridoxate 2.09 184.059 4-Trimethylammoniobutanoic acid 7.49 147.1197 5'-S-Methyl-5'-thioadenosine 1.98 298.0974 6-Aminoindazole 1.29 134.0697 6-Methoxynaphthaleneacetic acid 1.20 217.0852 8-Oxo-2-deoxyadenosine 4.83 268.1034 Acetaminophen 1.35 152.0689 Acetylcarnitine 6.97 204.123 Acetyl-L-carnitine 12.91 204.1213 Adenine 4.49 136.0603 Adenosine 4.66 268.1045 Adenosine 5'-monophosphate 8.81 348.0687 Ala-Ile 7.48 203.1379 Arginine 9.21 175.1187 Aspartic acid 8.94 134.0432 Asp-Glu 9.39 263.0859 Benzyldimethylstearylammonium cation 1.47 388.3912 beta-Alanine 7.81 90.0539 beta-Homophenylalanine 1.91 180.0998 Betaine 6.98 118.0862 beta-Nicotinamide adenine dinucleotide 9.48 664.1144 Betonicine 7.42 160.0955 Biliverdin 1.45 583.2526 Biotin 2.75 245.0974 Bisphenol A bis(2,3-dihydroxypropyl) ether 1.46 394.2206 Caffeine 1.25 195.0863 Carbamic acid, N-(2,2-diphenylacetyl)-, ethyl ester 1.22 167.0847 Carnitine 7.46 162.112 Cetirizine 1.58 389.1609 Choline 5.07 104.1067 cis-lambda-Viniferin 1.01 241.1781 Citrulline 8.55 176.1017_159.0753 CocamidoprpylBetaine 4.22 343.2941 Corticosterone 1.15 347.2202 Cortodoxone 1.08 347.22 Creatine 7.81 154.0571_132.0763 Creatinine 4.78 114.0662 Cysteine-glutathione disulfide 9.76 298.051 Cystine 9.64 241.0296 Cytidine 6.70 244.092 Cytidine 5'-diphosphate ethanolamine 9.62 447.0644 Cytidine 5'-diphosphocholine 9.57 489.1123_511.0935 Deferiprone 5.82 140.0692 Dehydrocholic acid 1.12 403.2568 Didodecyl 3,3'-thiodipropionate 0.93 515.4088 Dihydro-4,4-dimethyl-2,3-furandione 0.98 129.0531 Dihydrocapsaicin 1.22 308.2183 Dihydrocoumarin 1.00 149.0576 Diphenylmethylphosphine oxide 1.25 217.0759 4-Hydroxy-3-methoxymandelic acid 0.97 149.0222 Turanose 8.46 360.148 Ecgonine 7.38 186.1111 Ergothioneine 7.54 230.0939 Erucamide 1.02 338.3416 Ethylhexadecyldimethylammonium cation 1.46 298.3451 Ethylhexanoate 1.12 145.1208 Flavin-adenine-dinucleotide 9.31 786.1602 Galacto-N-biose 8.14 406.1299 Galactosamine 8.20 180.0865 gamma.-Glutamyl-L-glutamic acid 9.14 277.1013 gamma-Glutamylglutamine 9.30 276.1178 gamma-Glutamylleucine 7.76 261.1431 Glu-Gly-Arg 8.49 361.183 Glutamic acid 8.51 148.0592 Glutamine 8.31 147.0758_130.0494 Glutathione (oxidized) 9.90 613.1558 Glutathione (reduced) 8.80 308.0907 Glycine 8.11 76.0383 Glycocholic acid 5.90 466.3143 Glycodeoxycholic acid 4.09 472.3004 Gly-Leu 7.23 189.1222 Gly-Tyr 7.74 239.1043 Guanine 6.23 152.0553 Guanosine 5'-monophosphate 9.34 364.0631 Heptadecasphing-4-enine 4.12 286.2729 Hexanoyl-L-carnitine 4.78 260.1845 Hippuric acid 1.45 180.0636 Histidine 9.15 156.0756 Homoarginine 9.10 189.1331 Homoserine 8.09 120.0639 Hypoxanthine 4.65 137.0452 Indomethacin 1.16 358.0836 Inosine 6.07 269.0868_291.0688 Inosine-5'-monophosphate 9.04 349.0529 Isobutylamine 4.87 74.0954 Isoleucine 6.94 132.101 Isomaltose 8.47 365.1037 Ketoisovaleric acid 2.97 117.0534 Kynurenine 6.63 209.0904_192.0638 Lauroyl-L-carnitine 2.37 344.2793 Linoleic acid 1.05 281.2459 Linoleoylcarnitine 1.49 424.3405 Lysine 9.29 147.112 Maltotriose 9.32 505.1732 Methionine 7.15 150.0573_133.0304 Methioninesulfoxide A 8.27 166.0516 N,N-Dimethylarginine 8.70 203.1494 N-.alpha.-(tert-Butoxycarbonyl)-L-histidine 9.10 110.0702 N-.alpha.-Acetyl-L-arginine 7.84 217.128 N.alpha.-Methyl-L-lysine 6.73 144.1005 N2,N2-Dimethylguanosine 5.33 312.1286 N8-Acetylspermidine 8.65 188.1744 N-Acetyl-5-hydroxytryptamine 3.45 219.1126 N-Acetylhistidine 7.85 198.085 N-Acetyl-L-carnosine 8.11 269.123 N-Acetylsulfamethoxazole 1.23 296.0682 Naproxen 1.15 231.101 Nelfinavir 1.18 568.3255 N-trimethyllysine 8.99 189.1586 N-epsilon-Acetyllysine 7.80 189.122 Nicotinic acid 4.12 124.0384 N-Methylaniline 1.03 108.0791 N-Methylglutamic acid 8.11 162.0744 N-Methylhistidine 8.69 170.0924 N-Methylisoleucine 6.21 146.1161 N-Methyllysine 9.05 161.1273 N-Methylphenylalanine 5.85 180.1003 N-Methylproline 6.95 130.085 Norleucine 6.75 132.1012 Octadecanedioic acid 1.15 315.2516 Ornithine 9.33 133.0957_116.0694 Pantothenic acid 3.58 220.1173 Paraxanthine 1.49 181.0705 Phenylacetylglutamine 5.74 265.119_248.0904 Phenylacetylglycine 2.59 194.0817 Phenylacetyl-L-glutamine 5.74 287.0996 Phenylalanine 6.61 166.0862_149.0582 Phosphocholine 9.58 184.0718 Pipecolic acid 9.29 130.0855 Piperine 1.06 286.1422 Proline 7.50 116.0694 Propionylcarnitine 6.19 218.1386 Pro-Pro 7.66 213.1211 Pseudouridine 4.80 245.0749 Pyridoxal 1.88 168.0641 Pyridoxine 3.14 170.0796 Pyroglutamic acid 8.50 130.0488 Desmethylranitidine 5.39 301.1313 Ranitidine 4.93 315.1487 Ranitidine N-oxide 5.60 331.1427 Retinoic acid 1.13 301.2142 S-Adenosyl-homocysteine 8.49 385.1272 S-Adenosyl-methionine 9.45 399.1425 Serine 8.38 106.0486 Serotonin 5.61 177.1004_160.0743 Ser-Pro 8.00 203.1124 Stachydrine 6.84 144.101 Sucrose 8.16 360.1483_343.1216_365.1038 Sulfamethoxazole 1.16 254.058 Taurine 7.46 126.0212 Theobromine 1.46 181.0705 Threonine 7.98 120.0642 Tocainide 4.69 193.1415 trans-Nicotine-1'-oxide 6.06 179.1164 Trimethoprim 4.04 291.1436 Trimethylamine N-oxide 5.40 76.0752 Tryptophan 6.58 205.0958_188.07 Tyrosine 7.43 182.0795 UDP-galactose 9.76 584.086_567.0579_589.0406 Urea 2.64 61.0398 Uridine 5'-monophosphate 8.89 325.0422 Uridine-5-diphosphoacetylglucosamine 9.62 625.1119_608.0867_630.0678 Urocanic acid 3.69 139.0502 Vanillic acid 8.30 169.057_152.0303 METABOLITES_END #END