#METABOLOMICS WORKBENCH HaileyHeil_20190405_093840_mwtab.txt DATATRACK_ID:1694 STUDY_ID:ST001166 ANALYSIS_ID:AN001928 PROJECT_ID:PR000779 VERSION 1 CREATED_ON April 9, 2019, 2:56 pm #PROJECT PR:PROJECT_TITLE GC analysis of crab megalopae and juveniles in response to ocean acidification PR:PROJECT_SUMMARY The objective of the study was to examine the physiological and metabolic PR:PROJECT_SUMMARY response of crab megalopae and juveniles to ocean acidification treatment. PR:INSTITUTE University of California, Davis PR:DEPARTMENT Genome and Biomedical Sciences Facility PR:LABORATORY WCMC Metabolomics Core PR:LAST_NAME Fiehn PR:FIRST_NAME Oliver PR:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, PR:ADDRESS CA 95616 PR:EMAIL ofiehn@ucdavis.edu PR:PHONE (530) 754-8258 #STUDY ST:STUDY_TITLE Physiological and metabolic response of pteropods to ocean acidification (part ST:STUDY_TITLE IV) ST:STUDY_SUMMARY The objective of the study was to examine the physiological and metabolic ST:STUDY_SUMMARY response of pteropods to ocean acidification treatment. Four treatments were ST:STUDY_SUMMARY used:high pH, high DO (dissolved oxygen); high pH, low DO; low pH, high DO; low ST:STUDY_SUMMARY pH, low DO ST:INSTITUTE NOAA NWFSC ST:DEPARTMENT CB Division ST:LAST_NAME Nichols ST:FIRST_NAME Krista ST:ADDRESS 1315 East-West Highway Silver Spring, MD 20910 ST:EMAIL krista.nichols@noaa.gov ST:PHONE 206-302-2470 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 60 #SUBJECT SU:SUBJECT_TYPE Invertebrate SU:SUBJECT_SPECIES Metacarcinus magister SU:TAXONOMY_ID 29965 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - M4D1 pH Treatment:Low | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M6C7 pH Treatment:High | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M1A7 pH Treatment:Low | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M1C5 pH Treatment:Low | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M1C7 pH Treatment:Low | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M1D6 pH Treatment:Low | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M10A6 pH Treatment:Low | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M10B4 pH Treatment:Low | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M10C3 pH Treatment:Low | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M10D7 pH Treatment:Low | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M10B1 pH Treatment:Low | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M11A2 pH Treatment:Low | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M11A4 pH Treatment:Low | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M11B2 pH Treatment:Low | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M11D3 pH Treatment:Low | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M11D7 pH Treatment:Low | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M12A1 pH Treatment:High | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M12A2 pH Treatment:High | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M12B2 pH Treatment:High | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M12B3 pH Treatment:High | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M12C2 pH Treatment:High | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M12C6 pH Treatment:High | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M12D4 pH Treatment:High | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M13A2 pH Treatment:High | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M13B5 pH Treatment:High | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M13C2 pH Treatment:High | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M13D4 pH Treatment:High | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M13A7 pH Treatment:High | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M3A2 pH Treatment:High | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M3B3 pH Treatment:High | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M3C1 pH Treatment:High | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M3D4 pH Treatment:High | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M3A3 pH Treatment:High | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M4A2 pH Treatment:Low | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M4B6 pH Treatment:Low | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M4C3 pH Treatment:Low | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M4D7 pH Treatment:Low | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M4A3 pH Treatment:Low | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M5A1 pH Treatment:Low | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M5B5 pH Treatment:Low | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M5B6 pH Treatment:Low | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M5C1 pH Treatment:Low | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M5D1 pH Treatment:Low | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M6A1 pH Treatment:High | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M6A2 pH Treatment:High | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M6B3 pH Treatment:High | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M6B7 pH Treatment:High | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M6C6 pH Treatment:High | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M6D2 pH Treatment:High | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M6D4 pH Treatment:High | DO Treatment:Low SUBJECT_SAMPLE_FACTORS - M7A6 pH Treatment:High | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M7B2 pH Treatment:High | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M7C2 pH Treatment:High | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M7D6 pH Treatment:High | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M7C5 pH Treatment:High | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M8A5 pH Treatment:Low | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M8B1 pH Treatment:Low | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M8C1 pH Treatment:Low | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M8D4 pH Treatment:Low | DO Treatment:High SUBJECT_SAMPLE_FACTORS - M8D6 pH Treatment:Low | DO Treatment:High #COLLECTION CO:COLLECTION_SUMMARY After completing the required treatment time of 30-33 days, each crab was frozen CO:COLLECTION_SUMMARY at -80C and shipped to the West Coast Metabolomics Center. CO:SAMPLE_TYPE Muscle Tissue #TREATMENT TR:TREATMENT_SUMMARY Four treatments were used:high pH, high DO (dissolved oxygen); high pH, low DO; TR:TREATMENT_SUMMARY low pH, high DO; low pH, low DO. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Crabs were removed from -80°C. 15 mg of muscle tissue was removed from each SP:SAMPLEPREP_SUMMARY crab and placed in a 2 mL eppendorph tube. 2 x 3mm grinding beads were added to SP:SAMPLEPREP_SUMMARY each sample. 225 µL of methanol with quality control standards were added to SP:SAMPLEPREP_SUMMARY each sample. Samples were ground for 30 seconds at 1500 rpm using a GenoGrinder. SP:SAMPLEPREP_SUMMARY 750 µL of methyl-tertbutyl ether (MTBE) was added to each sample. Samples were SP:SAMPLEPREP_SUMMARY vortexed for 10 seconds and then shaked at 4°C for 6 minutes. 188 µL of LC-MS SP:SAMPLEPREP_SUMMARY grade water was added to each sample. Samples were vortexed for 10 seconds and SP:SAMPLEPREP_SUMMARY then centrifuged for 2 minutes at 14,000 rcf. The top, organic layer was split SP:SAMPLEPREP_SUMMARY into two 350 µL aliquots, one submitted to lipidomics analysis and one saved SP:SAMPLEPREP_SUMMARY for backup. The bottom layer was split into two 125 µL aliquots, one submitted SP:SAMPLEPREP_SUMMARY to GC analysis and one saved as a backup. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890A CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) CH:FLOW_RATE 1 mL/min CH:COLUMN_TEMPERATURE 50-330 CH:INJECTION_TEMPERATURE 50°C ramped to 250°C by 12°C s-1 CH:SAMPLE_INJECTION 0.5 uL CH:OVEN_TEMPERATURE 50°C for 1 min, then ramped at 20°C min-1 to 330°C, held constant for 5 min #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus HT TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS N/A MS:ION_SOURCE_TEMPERATURE 250°C MS:IONIZATION_ENERGY -70 eV MS:DATAFORMAT .peg, .txt, .cdf MS:RESOLUTION_SETTING 17 spectra/sec MS:SCANNING_RANGE 80-500 Da #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Height MS_METABOLITE_DATA_START Samples M4D1 M6C7 M1A7 M1C5 M1C7 M1D6 M10B4 M10C3 M10D7 M10B1 M11A2 M11A4 M11B2 M11D3 M11D7 M12A1 M12A2 M12B2 M12B3 M12C2 M12C6 M12D4 M13A2 M13B5 M13C2 M13D4 M13A7 M3A2 M3B3 M3C1 M3D4 M3A3 M4A2 M4B6 M4C3 M4D7 M4A3 M5A1 M5B5 M5B6 M5C1 M5D1 M6A1 M6A2 M6B3 M6B7 M6C6 M6D2 M6D4 M7A6 M7B2 M7C2 M7D6 M7C5 M8A5 M8B1 M8C1 M8D4 Factors pH Treatment:Low | DO Treatment:Low pH Treatment:High | DO Treatment:Low pH Treatment:Low | DO Treatment:Low pH Treatment:Low | DO Treatment:Low pH Treatment:Low | DO Treatment:Low pH Treatment:Low | DO Treatment:Low pH Treatment:Low | DO Treatment:High pH Treatment:Low | DO Treatment:High pH Treatment:Low | DO Treatment:High pH Treatment:Low | DO Treatment:High pH Treatment:Low | DO Treatment:Low pH Treatment:Low | DO Treatment:Low pH Treatment:Low | DO Treatment:Low pH Treatment:Low | DO Treatment:Low pH Treatment:Low | DO Treatment:Low pH Treatment:High | DO Treatment:Low pH Treatment:High | DO Treatment:Low pH Treatment:High | DO Treatment:Low pH Treatment:High | DO Treatment:Low pH Treatment:High | DO Treatment:Low pH Treatment:High | DO Treatment:Low pH Treatment:High | DO Treatment:Low pH Treatment:High | DO Treatment:High pH Treatment:High | DO Treatment:High pH Treatment:High | DO Treatment:High pH Treatment:High | DO Treatment:High pH Treatment:High | DO Treatment:High pH Treatment:High | DO Treatment:High pH Treatment:High | DO Treatment:High pH Treatment:High | DO Treatment:High pH Treatment:High | DO Treatment:High pH Treatment:High | DO Treatment:High pH Treatment:Low | DO Treatment:Low pH Treatment:Low | DO Treatment:Low pH Treatment:Low | DO Treatment:Low pH Treatment:Low | DO Treatment:Low pH Treatment:Low | DO Treatment:Low pH Treatment:Low | DO Treatment:High pH Treatment:Low | DO Treatment:High pH Treatment:Low | DO Treatment:High pH Treatment:Low | DO Treatment:High pH Treatment:Low | DO Treatment:High pH Treatment:High | DO Treatment:Low pH Treatment:High | DO Treatment:Low pH Treatment:High | DO Treatment:Low pH Treatment:High | DO Treatment:Low pH Treatment:High | DO Treatment:Low pH Treatment:High | DO Treatment:Low pH Treatment:High | DO Treatment:Low pH Treatment:High | DO Treatment:High pH Treatment:High | DO Treatment:High pH Treatment:High | DO Treatment:High pH Treatment:High | DO Treatment:High pH Treatment:High | DO Treatment:High pH Treatment:Low | DO Treatment:High pH Treatment:Low | DO Treatment:High pH Treatment:Low | DO Treatment:High pH Treatment:Low | DO Treatment:High zymosterol 35500 33005 16974 21288 36578 18271 26405 31507 33615 59972 49462 240 43805 50765 21544 27510 20829 25238 35769 10918 18036 18771 28235 33697 18745 29334 36324 23104 19094 17283 15457 15975 48447 28770 28614 28121 15402 21773 27885 36924 14650 45043 16254 13265 35564 14692 8912 35401 16056 12571 27943 17255 17880 44727 17014 29830 22600 21888 xylitol 2465 169 201 125 186 280 139 3373 196 569 7812 262 2487 329 331 312 739 178 390 712 173 190 158 158 1795 168 261 238 253 382 337 162 238 115 1539 740 165 193 257 193 162 120 159 168 147 164 143 183 242 194 9346 1673 966 882 622 151 1070 203 valine 7095 26770 14619 14470 23519 19076 4438 18182 18849 6466 20649 959 12921 20862 19844 33805 8833 16942 29770 5707 20213 24271 34645 30818 24953 26552 37792 48309 22790 13271 9847 14471 23364 16676 12616 21508 13598 25185 6847 36738 12644 20426 23321 14309 35140 18893 18191 21990 28498 6062 16593 12233 10740 43303 9808 26545 10058 14586 urea 10311 48881 5854 12430 7747 35567 35640 68622 23708 21216 84366 7001 35504 1571 30712 18779 59327 14205 39865 36319 43669 28666 29633 25085 49278 31055 23088 13871 25146 42645 9749 40501 28786 38269 62966 10430 32213 31779 12995 12207 29519 27268 22273 31490 17393 34142 20571 33981 17400 33498 34283 12044 15140 22043 44839 32976 18494 28597 UDP GlcNAc 1378 1179 771 669 1210 839 882 1243 1362 2241 2162 224 1257 1828 490 713 888 1031 1091 398 681 667 617 1096 535 785 609 456 613 291 449 573 1965 1287 793 538 539 1040 1019 947 657 1585 587 712 1439 522 355 1146 1233 598 1127 763 917 901 572 1026 717 309 tyrosine 418 11514 11856 8025 14835 12061 4288 5500 9264 5126 3157 966 3917 4555 9867 12905 820 4907 15463 1253 8546 9029 20135 18435 9327 10849 13580 21794 9331 7513 4189 7062 7309 7560 1542 8415 4924 12052 1981 19814 4548 11297 13480 6227 18216 8900 7703 18432 20087 4476 2265 3480 2140 13681 3854 6872 1756 5402 tryptophan 133 2708 1919 2035 3356 2227 496 494 1330 591 473 215 416 630 1569 1735 253 482 2716 207 2174 1066 5178 1363 933 1838 1668 5610 1143 1675 362 665 688 849 219 514 595 1048 190 2051 560 996 1981 585 3788 1095 793 3241 7887 492 226 498 232 1264 451 617 219 341 thymine 2270 3214 4867 4761 3889 4467 1919 2941 6684 6086 3063 506 5827 10208 7792 6717 2387 4328 3908 3237 9539 9470 14833 1636 13100 12610 10433 7685 2597 4742 2588 5956 4246 5027 3941 4347 9032 3402 2194 4568 2539 10604 6630 2336 4355 3529 3868 7717 4792 2819 5212 5972 2354 11717 2663 4685 2541 4065 thymidine 1248 1476 1597 1663 1518 1348 1027 943 2446 2476 1267 242 2355 1588 2855 2303 1371 1636 1428 1374 2395 4034 5058 765 3584 4244 3494 2508 1177 2583 747 1966 1337 1855 2410 1240 2758 1308 1203 1341 493 3825 2144 584 2012 1138 742 1818 1457 997 1955 2736 1149 3711 1111 1748 1546 1578 threonine 7133 11052 8935 7320 21861 11478 3061 7657 5751 10931 9902 1957 7343 14884 12726 8112 4719 6701 10374 5219 7183 10058 14038 7309 8211 10189 7168 16534 13637 6617 6127 5857 13795 4769 5594 9845 5956 7912 3568 11456 5790 8571 6746 6924 18884 6027 4575 12254 17205 6597 8385 5088 3803 12958 13164 8382 5786 7453 threonic acid 368 407 1001 861 557 1038 541 722 456 645 1381 109 563 1192 459 374 673 459 1107 305 533 571 540 421 539 786 928 373 514 266 303 560 1371 907 309 637 768 743 629 1033 441 972 1034 467 509 494 375 1558 524 98 457 536 627 508 661 797 436 749 taurine 862 17732 73951 37005 55487 12261 8705 2133 16573 5325 1660 4599 9081 2642 18712 12189 12463 6235 13804 4743 6377 4464 14790 10125 4283 8983 20741 31173 16053 315 6965 10687 11720 13959 9760 7839 13154 19501 2276 8778 1354 40670 60522 898 9937 8985 4139 10028 75453 5900 1797 2256 304 3027 3531 9854 20526 9507 tagatose 3791 1096 357 294 376 555 888 6462 1177 4734 4875 348 5308 1859 1455 974 2270 5468 2867 3550 1959 2273 2225 564 4464 497 1543 325 818 459 1877 379 5327 1879 3323 4028 731 693 1748 822 1380 771 257 844 997 626 3001 31 251 1145 4089 2945 1943 11161 2515 1650 2731 1172 sulfuric acid 748 241 571 896 861 758 1653 2458 1177 668 151 4999 88 133 160 533 388 2419 547 93 194 136 252 3251 1445 155 571 432 1067 279 3005 5984 105 1125 245 5847 1835 1408 197 2421 4937 97 1506 2828 1177 1242 1651 101 377 1043 1862 2155 1696 112 1138 2568 85 163 sucrose 3027 2265 1464 1114 788 2156 1560 12247 7971 1251 3859 2578 1612 1195 2321 2034 2248 1263 1157 3461 1235 859 1656 988 1497 804 1466 984 1472 1393 4710 1344 1533 2604 4809 2373 949 1073 977 1187 737 615 500 788 1495 1359 4760 1103 909 2188 2308 2524 1976 74440 1830 1026 1658 1744 succinic acid 329 1824 893 1105 738 1131 604 775 869 1256 1561 1419 1272 1221 1428 669 717 623 1050 630 1429 1562 637 1263 1186 1533 1247 6531 1060 1744 1432 1271 1843 871 600 809 1517 933 930 858 1895 1253 1369 1447 708 1359 1145 1888 1233 1662 718 1293 1086 1985 638 666 637 1304 stigmasterol 514 375 179 298 380 327 277 451 345 621 531 193 396 618 249 245 269 421 300 435 189 260 403 345 330 388 478 286 121 233 165 391 512 321 317 473 217 337 354 330 244 589 154 159 363 163 233 402 150 573 587 185 569 513 153 108 605 497 stearic acid 258489 507688 725465 586686 499120 507322 564642 427814 572492 318714 223443 940916 449447 359757 481875 499055 514145 406582 615655 486200 435339 411824 380011 539040 380796 462879 454244 509979 464295 559996 547269 564646 300612 464971 399942 443083 446507 532380 383304 440024 499878 453943 425824 386720 361673 467329 379804 343860 451369 428196 266241 603204 519025 225936 435557 278468 436642 501049 squalene 5109 7179 11486 9038 2721 3627 2760 4113 4287 1820 2330 6220 3878 1892 2138 3554 10633 4584 4638 4821 1735 4221 1190 2963 1546 2892 2365 3695 4001 4738 9005 1915 791 994 1814 1350 2797 3550 5768 2908 2925 1125 3225 2012 1248 2294 1126 551 649 1138 1717 3251 794 1840 2410 888 4188 1999 spermine 1004 3737 1435 1311 3472 1458 3652 3243 2774 7433 7175 167 5181 2773 1701 3140 451 3194 4663 682 2539 1734 2245 2213 1714 2106 3851 2197 1275 667 1408 1131 7663 4104 982 2798 768 1429 2573 3843 1721 6119 946 1169 4028 464 750 2228 1160 822 2930 2193 1579 7669 1833 2904 2997 2526 spermidine 2041 1741 575 520 2297 638 723 771 818 977 1581 291 655 673 647 1032 532 435 2217 519 1777 607 2262 481 774 786 684 813 674 732 461 414 1120 1085 658 923 391 622 565 564 656 826 524 532 1955 659 587 2210 712 516 1094 498 722 3535 930 486 418 487 sorbitol 2161 995 139 817 950 806 1302 1843 1645 1528 1290 369 2091 1898 1531 1068 2308 1842 775 2377 1756 766 1896 1688 1416 1294 796 589 886 1398 1022 1084 1463 1354 3750 1094 1517 343 1870 1365 1269 1312 1261 1332 1510 978 2568 1104 680 1332 1774 1201 2677 1817 1690 1318 481 1429 shikimic acid 215 305 333 317 339 274 399 539 418 275 211 437 273 412 271 308 445 278 436 352 341 204 158 455 238 375 323 217 406 1076 468 716 1375 317 459 462 446 349 235 685 1160 385 282 485 396 347 329 276 552 423 2751 3789 1104 230 306 338 396 1002 serine 6013 19014 28849 22002 35440 20978 8837 29034 19318 21820 19795 3741 12247 17346 22857 24442 5588 13614 12695 3537 12433 16504 29662 33599 25224 20684 24630 43992 26275 7498 15563 23764 18930 13418 12074 22801 15072 35307 7829 45289 16467 14819 31845 18009 30674 18840 19678 18603 29026 15603 19149 16281 9852 23341 10654 20713 7609 10798 ribose 1157 3008 2500 2289 2360 2925 1309 3604 6114 8008 3176 128 5398 3598 5445 6774 1105 2614 2882 1143 4000 4768 12803 2490 6180 7195 6610 4082 2833 5838 1426 2052 2858 3095 1443 2090 13590 3401 982 4352 2632 4420 5458 1699 5959 2178 3407 7987 7155 1138 3832 3711 1402 6714 2108 3291 2805 2647 pyrrole-2-carboxylic acid 801 540 336 434 415 651 577 595 394 639 663 258 473 1205 446 452 630 591 448 931 592 437 435 412 610 335 476 396 342 676 594 565 481 512 581 416 565 726 656 729 959 289 178 364 335 514 474 479 417 395 1226 537 483 578 421 927 887 373 putrescine 3626 42483 10576 15062 19931 21320 13777 27750 21620 41206 31495 672 27844 30202 10954 19921 3280 9293 20007 2467 17915 8816 30375 7483 21797 26188 43597 21504 11556 8688 12658 8331 63191 28933 3894 9921 14257 11953 12519 25973 15598 60719 6716 13196 28840 10299 7594 23104 22283 14351 19351 18410 11865 28994 13878 12892 19082 21257 piperidone 2212 826 1185 741 4924 462 771 1088 2200 595 490 236 667 693 836 1928 2780 559 2565 869 919 2294 1474 1028 774 767 1000 1424 609 871 435 1219 776 901 952 1155 802 1592 3919 947 789 697 435 668 895 1773 459 2682 552 910 725 452 750 651 1133 1062 1052 1768 pinitol 902 225 524 722 551 850 478 933 489 367 791 168 302 507 347 124 1045 327 616 493 198 249 288 470 377 283 446 314 351 409 571 491 196 125 478 304 103 134 194 91 116 124 79 136 84 135 113 125 67 148 95 93 290 107 138 152 291 156 phosphoethanolamine 1406 294 553 328 352 475 120 114 161 107 320 177 119 159 783 501 198 114 1230 649 759 85 966 150 394 171 130 524 327 1235 875 235 69 112 186 134 299 290 163 166 166 210 246 264 115 115 63 606 600 1112 794 377 101 140 1704 42 224 742 phosphate 233 1145 5025 2132 7574 2339 362 319 1070 164 107 669 267 1653 885 1381 179 440 231 83 682 238 312 689 451 1774 585 3661 1687 640 403 1054 481 610 208 258 3514 2197 432 1552 995 1208 4045 662 4125 899 502 7141 4815 1266 958 671 796 185 265 284 183 331 phenylethylamine 202 3022 1991 3258 1809 5698 3474 1477 4542 3404 2105 817 3206 3305 2300 4503 1347 1776 1600 713 4104 3264 3725 1334 4505 7006 3838 3056 4424 2705 1453 1487 3918 5218 647 997 5670 3392 1150 1590 3219 6748 3482 2928 2795 5273 2192 13012 2844 2933 1125 1436 1743 2686 1196 1384 1475 5238 phenylalanine 575 8796 8373 7373 9743 9050 3787 5473 7864 6764 5117 481 5344 7303 8589 13264 1917 4696 9671 1364 9254 6738 13493 10586 9276 10584 10248 20751 6500 7160 3722 5265 7043 6571 2361 8863 5793 7762 1873 12317 3230 9756 9376 4494 10923 5697 5481 12172 15251 4132 3657 3971 2311 12365 2078 9653 1947 4585 pentadecanoic acid 10382 26420 21018 21071 7320 14493 15054 16065 13000 9192 8040 21530 10106 12630 9792 14155 19843 14167 16996 20297 10915 14116 12572 14103 14607 11004 12808 17111 12713 16223 18323 11627 9112 11757 15839 12955 10098 15591 10231 16288 17466 8611 10201 8372 9902 11751 11157 8829 13710 10281 6895 13201 11626 8684 11369 9978 12083 10011 pelargonic acid 71478 28923 27671 57760 34682 36122 58053 51193 45749 58688 58984 56858 41940 110385 93907 27027 77571 84793 75720 196448 99317 57519 79140 100703 59218 36798 109139 20729 84399 131036 97120 45714 41701 113592 144287 90395 87691 44330 135124 67397 112659 67999 166257 168080 119413 101043 143521 72756 52232 166277 206858 79785 71623 80827 139064 177821 98496 135342 palmitoleic acid 247 1393 443 479 159 366 436 534 254 199 241 563 222 361 338 247 329 306 554 410 330 333 489 343 371 326 205 320 288 378 347 197 281 396 84 509 406 16 214 430 765 88 291 111 197 147 261 122 296 204 385 382 206 211 301 407 273 153 palmitic acid 70083 120207 122610 121297 88617 109156 129798 107612 109069 81059 53345 162469 87538 80716 96783 107631 118512 98462 137608 115463 85982 98554 91733 116868 97223 92330 102561 103082 100250 98150 127610 105256 69176 102982 108248 108302 85915 110113 80778 102607 110650 87144 86451 82021 81625 100672 101480 76621 93783 93511 55443 118463 113450 66813 107025 75934 104239 96259 oxoproline 6611 30892 69828 48536 95194 50034 10995 14824 19867 14568 14806 10711 15346 46064 49252 33489 11043 19082 21535 6580 26544 28080 32060 23165 36642 44477 25232 62699 43435 24303 22962 48758 25285 19645 10641 14627 67424 39921 9341 36184 29568 18065 44434 36463 30594 45462 33836 75962 101084 44113 18833 27976 15117 9237 18856 16599 6492 25224 ornithine 453 12351 6235 3207 5347 7379 3189 5334 4631 1520 4830 921 5413 3787 4030 3440 1168 3081 6704 889 3854 1331 4674 3323 5556 1954 1969 9030 7448 4716 4242 4039 2872 2000 2003 8825 1072 4998 1393 5772 2182 2942 10475 3476 4773 2821 5632 10438 7587 2632 3182 4379 1815 5313 1577 3448 943 3307 oleic acid 1855 4271 3564 3017 1981 2600 3117 2733 2488 1686 1054 4319 2104 1895 2285 1741 2764 1911 3589 285 2361 1851 2354 2742 2046 2639 2284 2266 2781 2786 3945 3633 1926 2464 2262 2911 2438 2841 2212 482 3294 2337 2212 1711 154 2893 2217 2203 289 2411 1962 3051 3322 1209 3608 1641 2338 2550 octadecanol 2965 1920 1627 1444 1426 1335 1745 1653 1727 1568 2270 975 1312 1660 1028 1308 2227 2132 6676 2399 1785 1515 2028 2559 1579 2090 2040 1242 1374 1791 2229 2318 2534 1545 3330 1584 1449 844 1628 779 968 702 1221 1394 998 1180 1002 681 722 1702 1278 1404 2155 2994 2280 1074 1198 1622 nonadecanoic acid 1519 1933 1496 1664 1650 1382 1466 1224 1259 2130 1131 2424 1118 1111 1124 985 2199 775 2560 1837 1694 1712 1034 1067 1681 1062 1559 1435 1574 2223 2652 1946 1262 1386 954 1728 2029 1157 1316 1050 1204 1675 997 1338 1025 1731 1294 1080 532 2604 1367 1214 1347 1053 2153 1126 1971 1928 nicotinic acid 175 339 512 456 509 575 604 393 463 462 323 263 310 921 308 447 565 460 440 547 454 364 336 391 364 468 469 446 512 537 462 635 533 1013 622 362 465 352 459 598 526 436 519 315 532 692 516 914 861 598 577 422 411 365 351 516 512 604 myristic acid 4949 7298 5339 6690 3689 5965 5923 6308 4469 4166 3592 6547 4356 4781 5116 4471 7524 5126 7850 8231 5657 4611 4598 5141 6029 3923 4607 5525 3581 6012 6979 5400 2856 4661 6984 5451 6165 5251 5392 4694 5902 4612 3967 4058 3669 4699 4666 3997 4702 4927 4285 5540 6120 3723 4999 4674 4793 4503 myo-inositol 4227 10669 2562 2705 8711 2143 3553 13111 3580 8730 3850 224 3334 4143 3284 4394 1629 3223 4907 1573 7523 3070 5358 7780 2302 2925 6619 5378 2778 2355 3106 2070 6455 7400 3577 5329 5036 5237 2946 6563 2075 8147 2674 1331 5846 1352 2164 3414 3009 1795 4153 1928 2074 9261 3430 9165 3955 3310 methionine sulfoxide 613 4118 3351 3302 3041 4317 1469 1709 1975 1804 1893 1031 1796 1584 2285 2433 1857 1248 4005 796 2664 2260 3138 2252 2573 2660 3283 4156 3876 1964 2356 1944 4592 2654 1531 3985 1887 6723 956 4290 2094 2705 5280 3600 3678 2938 2327 6682 6871 2046 1408 2119 1669 5256 1617 2190 1211 2335 methionine minor 428 1592 969 741 2150 1058 1367 1318 1778 1926 1316 4443 1507 3499 1982 2423 2952 1214 2441 1795 2183 1186 2407 1796 1816 2026 1368 4462 995 1359 769 1562 1301 1007 4029 798 7927 878 1004 1620 1220 1227 811 726 2080 982 1028 2177 1163 3666 1282 1151 2070 1155 1387 1339 1473 728 methionine 693 6097 4390 2390 10089 2560 3167 4064 5565 6722 3042 4874 5057 7663 8072 9099 4106 3801 8121 2714 5966 5349 9690 9607 5036 6411 5925 17341 3252 4127 1833 4506 3422 2023 4490 3798 9072 2615 1807 6900 2482 3656 3419 1947 9448 2139 3094 4911 6775 4081 1891 2039 3111 6818 2200 4215 2749 1486 mannitol 1506 861 383 11159 223 752 580 548 407 1173 753 613 859 258 695 356 510 4471 1223 1259 763 247 754 423 755 157 530 276 892 903 626 549 453 780 1823 442 456 719 321 482 529 431 700 504 471 505 604 1173 697 414 649 662 662 1128 653 1408 409 554 maltotriose 1383 3476 1397 1149 2077 490 316 2015 277 870 2016 150 1308 734 882 3407 717 6436 1536 1654 1184 265 472 209 730 1321 205 125 1865 206 1823 160 5176 772 615 1525 546 1091 2368 1161 1991 4987 120 202 3095 261 286 430 1017 3141 5714 4299 2701 378 1584 588 2483 2567 maltose 15341 27717 11231 10883 24878 9314 4743 30140 19039 38280 83359 769 24295 26265 12686 75549 8993 64374 17041 13809 8821 9715 20135 2126 27978 18963 4699 1216 21688 5306 6614 4848 91444 10782 8830 19775 16201 13747 17880 16762 13470 36587 733 10043 37685 8988 8137 10356 12928 57346 30474 26919 8992 23139 15212 4251 13645 19700 lyxitol 2345 285 203 206 1754 548 181 1052 3406 2023 965 130 793 257 1801 1293 687 1950 2483 446 263 143 353 314 329 158 263 232 1202 397 318 164 851 483 1910 822 236 216 324 197 553 3574 624 311 847 338 370 163 457 221 1161 337 364 2691 238 4169 320 176 lysine 3222 13576 8432 2895 3572 14314 6865 2192 5133 786 2929 863 6550 2999 12541 3385 844 4223 7534 1480 15392 675 7171 5077 1458 2453 1355 952 17291 12342 4782 9530 3992 4514 583 6352 1199 10572 1674 4830 1771 4783 15574 8815 6491 4691 6572 24117 14706 2010 6411 6775 2985 17492 2275 5387 1808 3893 linoleic acid 282 172 164 323 213 212 612 453 319 724 179 159 389 253 288 367 809 411 249 446 508 156 373 422 408 283 403 164 357 374 805 568 526 374 435 666 376 491 512 608 326 307 259 416 333 531 536 274 99 506 482 497 522 424 132 599 614 143 lignoceric acid 7118 2004 2711 1306 1026 1031 640 907 1263 786 1191 2208 515 1384 1932 1027 1176 665 6714 1496 1036 719 1105 954 1420 932 596 1136 642 5743 7036 1555 404 865 2524 541 1043 979 1086 857 1034 677 491 390 470 709 617 787 1192 1274 4725 1698 952 1244 8828 308 2033 2346 leucine 672334 31547 38044 38838 40432 45116 44881 48186 37057 60982 28757 29255 35219 42632 50082 61970 17731 26075 58449 37827 39589 35167 63437 56861 41227 36879 62401 82689 33825 24212 39939 51697 38524 37377 41209 57814 38549 54950 21327 63598 36622 24890 50777 24998 55019 43822 48286 32737 46121 34045 22659 36758 45879 75299 42941 38849 46450 38020 lauric acid 10740 6722 3199 8114 4132 7516 11042 12956 5785 10460 3494 12181 7889 16462 7954 7110 6115 9690 12520 14831 15626 8658 8468 10958 11481 7092 7813 5859 8528 8454 15565 10501 5783 10926 16542 10153 11484 7404 8046 6390 8222 10164 9466 10526 4601 10742 10254 8965 5620 14411 11501 13182 14985 7104 13352 8768 10409 12477 lactulose 2547 756 827 549 574 786 1082 1078 386 841 1191 468 609 493 650 728 1287 1001 711 743 439 312 1024 551 1548 450 511 440 595 820 610 484 1033 699 2991 1286 485 546 492 256 439 541 258 3813 690 1223 502 888 345 1008 564 691 1639 413 976 701 1135 1228 lactose 361 277 198 122 292 526 247 857 523 454 190 1467 453 121 592 360 880 705 550 697 515 475 609 685 3261 388 566 253 273 599 721 661 302 311 146 743 627 139 163 495 399 363 450 469 262 579 594 362 93 593 500 463 308 513 523 414 147 860 lactitol 143 169 89 143 148 166 139 135 117 218 429 61 259 223 442 286 329 160 253 211 161 69 335 108 208 236 69 102 333 109 147 112 268 111 135 243 618 159 154 92 110 98 89 258 244 103 214 132 281 268 103 173 208 197 286 195 215 241 lactic acid 5973 15338 9658 8337 9284 17796 18975 20687 22667 16757 26285 6739 9842 11670 14656 5170 6753 14955 7821 18147 14255 4853 5577 18366 13000 5263 9595 12648 12883 6500 18123 15452 11495 9818 26894 16024 13036 26840 33623 17926 30455 8570 12688 13636 9934 17039 16428 2109 8492 18007 17798 17772 13943 15281 16046 14544 12349 12552 isoribose 253 487 550 420 321 717 339 801 916 872 1124 125 557 838 744 616 296 488 403 347 899 650 903 742 878 921 370 785 557 1039 599 737 761 522 463 903 534 614 268 632 536 933 400 455 524 552 544 874 418 643 445 513 389 734 487 477 557 559 isomaltose 227 145 56 111 182 137 280 202 111 228 79 216 300 57 158 164 421 188 279 196 159 44 151 188 292 82 172 100 316 128 179 669 324 133 311 248 379 197 172 66 103 182 116 124 216 201 204 125 295 172 313 168 257 247 206 142 154 224 isoleucine 7708 23930 21119 21534 23401 25418 13437 21807 22051 40170 20873 20258 13893 26851 24776 29357 14280 19351 39341 13094 27765 26005 40021 37965 27828 33308 30966 49379 26968 20398 16219 25272 20856 16472 11990 30442 20089 28069 12423 34333 12427 20997 30369 21125 33227 26395 30023 28681 32282 15818 10927 14254 12492 51985 17708 25439 13176 17372 isoheptadecanoic acid NIST 8897 4029 3829 5476 4923 5981 4261 3011 4123 3697 1488 2360 3324 4740 7158 4128 1922 3641 8709 5717 3704 4324 5091 3584 3108 2782 4781 7156 3198 6241 3261 2517 2401 4338 4897 4444 4056 3485 3165 7826 1436 5955 3587 1592 3567 2959 2487 4155 5923 2435 900 1917 2229 2268 3012 4373 2724 1433 isobutene glycol NIST 2434 2607 2235 1913 1845 3570 5832 3563 1139 2865 3473 4319 3880 3309 3645 245 9536 3630 3762 5925 2570 3485 2568 638 4660 3597 3644 2203 2308 4340 4936 2475 0 4200 5941 5361 2001 3186 6349 3202 632 3375 2909 3219 2028 3818 4399 1675 2097 4271 515 3071 5154 3562 3586 4346 6686 4295 inosine 358 3052 8639 4875 10338 2371 1080 545 3563 1070 816 967 2653 1377 2941 2859 741 1191 3123 635 1644 1214 2073 1908 836 3646 3534 4086 2017 498 596 1867 1737 1790 920 1050 1819 1922 1113 3368 1310 4603 4699 1061 4528 1197 554 4817 10712 997 916 1228 498 842 603 1405 970 1227 hydroxylamine 58917 170262 151363 205851 105021 237501 313459 262807 187436 160488 117743 371685 159442 153348 216196 163047 287016 215132 41788 189062 311352 171385 170483 207755 253054 202248 205230 161629 166118 280109 270966 316092 182603 270129 211725 248544 221664 291579 231692 181301 264213 180139 227413 212909 125645 283396 322983 204082 141806 247322 137178 215852 337231 173506 248076 215522 255505 209327 hydroxycarbamate NIST 15726 45887 36722 51367 32624 59536 84800 78802 58816 53170 37733 14346 53829 65106 52415 42074 116750 53519 58819 56022 78568 32081 39229 59331 77594 71642 55069 43521 24619 57085 75769 67544 53708 69242 46057 49243 60391 49900 74965 44883 75994 56426 44751 63463 28492 60293 55519 67273 28247 46525 49319 43833 72303 44074 59591 39553 62685 49170 hexuronic acid 371 243 210 261 194 255 173 471 275 414 273 253 337 231 282 256 660 328 459 347 314 284 372 213 360 385 194 147 273 373 274 220 620 243 320 534 220 165 501 152 367 338 172 264 243 196 261 404 352 244 220 397 553 410 381 253 501 219 hexitol 620 127 132 151 154 610 174 643 289 2039 312 128 264 524 366 896 250 120 200 315 301 140 351 225 1805 940 348 408 498 295 1836 349 407 234 195 217 339 217 191 130 193 170 96 69 142 139 129 143 216 1816 1196 115 1630 355 261 138 201 257 hexadecylglycerol NIST 941 694 624 855 1329 919 815 456 796 1311 486 590 459 13288 911 1031 1073 882 653 1417 1115 859 759 1120 791 296 1209 2535 567 636 457 1314 724 1024 1222 1412 709 610 872 771 136 975 646 313 727 494 503 1208 748 529 301 476 450 726 854 2414 693 240 hexadecane 13655 5416 14744 11309 7289 10468 26693 21368 7944 27782 14944 32388 9209 8690 9870 5268 18918 10626 25129 29444 11635 5946 21051 21671 21511 26072 22080 12306 23796 30219 33192 17519 22474 15832 39369 15581 16044 16732 18553 9185 18600 21944 15038 18077 10557 8864 32649 16544 16379 33012 31930 14339 26465 22411 32132 28384 54837 12386 heptadecanoic acid 5523 11773 13285 13632 8650 10975 9823 8277 9568 5046 4645 14583 7180 8705 8965 8689 10457 7915 13417 11201 7805 8910 8996 9163 8165 8229 8838 11655 8142 9526 10433 9869 4725 8153 8199 8278 8808 9554 7944 10986 9712 8293 6259 5909 6752 7998 6618 6420 9889 7758 4602 8915 7771 5091 7942 6416 8047 7009 guanosine 104 249 381 209 413 113 184 148 233 155 167 160 220 157 193 273 307 237 469 154 250 192 354 193 249 245 163 384 214 86 226 192 170 205 231 195 272 180 170 298 186 165 290 130 272 178 120 221 703 120 109 212 160 137 145 178 284 131 glycyl proline 941 362 307 126 548 383 259 576 301 258 599 103 433 231 359 302 445 131 279 330 472 240 781 226 352 459 322 690 345 374 155 166 356 282 1121 558 220 494 184 723 188 186 468 200 733 283 379 649 618 254 355 333 263 263 256 181 391 134 glycolic acid 468 202 846 990 1068 1588 1484 1071 1889 957 1398 996 384 1323 1389 559 967 1419 927 1311 1831 1211 666 1578 1392 1128 1316 572 1868 925 1377 1638 985 1491 1533 1657 1431 2008 1590 1511 2186 1289 1352 1414 954 1665 1734 1371 1065 1839 605 1735 1447 1138 1791 1792 1665 1180 glycine 2380 56544 26024 28325 73856 40614 16563 40613 23435 39699 54275 798 34787 40714 23060 38173 17451 26082 13928 4189 18388 53998 38672 17354 32922 48962 38696 45771 52421 14835 11153 22085 61353 27507 13420 21686 28822 37737 15240 35776 20164 40567 18254 38719 42047 21017 17566 60529 69785 14756 24938 22784 25861 65390 13071 37870 14599 32866 glycerol-alpha-phosphate 71 362 1349 544 1253 1365 236 106 701 265 131 137 273 269 834 764 272 205 820 159 352 189 485 561 176 643 609 7118 850 240 179 728 177 383 202 205 591 1052 190 2446 201 871 1155 193 931 383 217 578 1214 114 197 288 257 187 117 253 141 247 glycerol 420995 128049 92380 159291 136806 157425 188347 218794 155069 268350 308598 71256 178907 228090 254410 83239 260642 140397 181360 416068 281662 211166 243435 256060 184162 121657 224724 116416 173236 305014 224882 175317 190865 263105 439414 297992 183572 137337 361343 210919 301085 164116 231582 369652 249360 266753 319394 159837 116401 348358 463669 233103 213812 227960 365319 411985 375130 292073 glyceric acid 1956 910 788 862 1079 1035 1066 2881 1062 1237 1881 384 1281 1411 929 1017 2061 807 1308 1797 1378 951 1131 1046 1056 887 1323 902 1187 1517 992 883 1293 1164 1657 1251 1426 1296 1941 972 1385 1419 978 1352 987 973 980 1299 1066 1241 1285 1062 1022 1349 1149 1294 1160 1293 glutaric acid 113 164 151 156 41 274 202 173 176 132 113 292 175 209 158 179 234 135 234 249 146 235 165 306 218 220 185 213 142 296 105 243 92 226 58 277 255 327 260 231 340 255 191 80 193 345 307 418 286 376 146 357 236 197 306 152 194 313 glutamic acid 103 1851 2863 1873 7062 1682 417 435 840 376 328 137 493 805 1006 1635 152 615 791 144 810 1109 1237 694 820 1112 1403 3430 1384 682 733 1042 1075 529 148 1053 360 2127 245 1004 675 907 1675 1039 1574 1414 782 3049 5519 595 395 903 705 671 627 384 293 630 glucose-6-phosphate 2375 274 668 328 911 298 128 189 202 171 373 245 184 85 1226 262 225 97 2059 1346 1034 104 1325 261 632 426 91 764 371 1694 1790 200 135 155 287 185 547 364 137 334 180 453 200 119 344 115 110 370 469 1946 1106 451 183 267 3310 111 226 1202 glucose 3486 10842 8653 7823 14914 11425 2488 8785 3982 18783 32682 166 26186 17708 16056 22811 3324 25082 11079 4737 5365 15826 27051 1121 21337 19614 3258 1425 18548 498 2777 1575 28284 6711 3383 10812 25672 10889 6713 11441 6558 15481 3554 12574 31117 6154 5308 9702 18204 5910 15397 8605 5234 16241 7457 4686 5969 7123 gluconic acid 234 331 161 149 432 198 145 227 369 336 399 116 279 342 202 652 451 251 263 348 197 186 417 239 298 191 213 163 175 149 244 188 367 277 202 268 419 500 233 782 151 278 621 147 340 304 115 229 276 223 960 308 218 301 210 232 329 266 galactose 19751 61086 50829 46018 89909 67455 13710 48615 20409 104386 192318 533 147725 104263 97350 135073 30202 140352 65413 29691 27399 99070 161954 4974 128129 109638 18101 7276 115169 1844 15450 6226 184648 39805 15989 61178 158074 67400 37872 66768 38189 96177 21378 77497 198222 36908 30644 59008 111376 36415 85032 48873 24909 90431 42239 26824 27366 41653 galactonic acid 305 398 218 237 313 257 160 337 401 425 198 158 234 282 255 460 434 224 213 222 260 216 80 131 259 261 279 211 286 162 172 153 489 308 328 488 275 364 190 807 154 381 698 208 386 190 232 255 402 298 316 401 294 460 224 454 148 191 fumaric acid 437 852 908 904 1432 1238 1381 1210 883 981 791 545 882 932 777 779 806 1043 1339 408 1270 748 703 1146 1072 883 1030 1166 739 1174 1241 1110 1115 1182 690 1214 978 1797 884 992 975 1195 735 888 547 1160 1151 957 1032 1097 997 1201 1289 647 1134 1339 646 1450 fucose 285 89 116 202 168 82 364 306 163 263 364 205 194 363 91 223 521 172 217 249 132 240 273 191 286 210 287 271 286 132 237 254 470 381 380 447 272 377 185 356 264 283 117 180 291 285 201 263 301 161 188 387 382 193 250 182 376 405 fructose-6-phosphate 99 88 349 324 457 122 152 159 287 153 121 126 64 126 182 210 261 94 139 212 152 87 147 172 158 213 75 165 396 179 149 149 251 123 184 179 203 249 179 143 150 366 172 107 198 168 148 220 221 99 168 149 181 134 149 131 208 141 fructose 2847 800 140 294 167 351 484 5431 502 1859 1880 163 2562 1314 868 565 1743 3985 1349 864 695 1200 665 214 2057 721 592 131 648 459 1406 221 4795 1537 2346 2292 188 251 1073 87 755 435 257 466 376 311 2476 109 188 262 2479 1337 1166 8863 2129 519 2391 1067 ethanolamine 6489 33310 18555 24736 32478 22370 14807 16933 36515 20747 17965 1929 15322 30553 20072 34606 6992 2251 19984 8996 1211 15538 28151 20581 784 21057 37621 34070 22221 23540 9840 11479 25326 26838 12160 12377 18372 18737 11156 34300 13062 50330 23623 14413 44588 18023 14661 27923 23253 15115 13057 13562 10170 5471 2044 18669 11464 17197 ergosterol 162 183 81 112 67 77 173 231 157 262 148 141 177 195 167 149 258 171 315 108 152 118 114 225 137 172 165 85 68 168 125 241 164 84 377 260 93 173 285 205 127 119 89 119 118 86 130 79 108 104 94 126 148 315 93 230 317 75 epsilon-caprolactam 1663 1231 990 1451 948 1653 2754 2564 1582 2642 2071 1728 1426 1786 1621 1317 3883 2101 2413 3559 2483 1428 1719 2101 2116 1656 1562 1634 1447 1690 2726 2554 2609 1947 3907 1994 1757 1349 2980 1244 1611 1804 1821 1614 989 1888 2099 1700 1095 2104 2805 1903 2650 2102 2437 1819 4166 1952 dodecanol 1283 1432 1465 1463 984 1552 1819 1584 1256 1478 1005 4338 1279 1533 1361 1001 2175 1268 1626 1493 1761 1053 1571 1379 1762 1372 1245 1134 1522 1853 1951 1881 1297 1548 1632 1477 2546 1327 1765 1183 1748 1279 1303 1507 902 1434 1559 1401 979 1852 1629 1406 1945 1222 1638 1313 2067 1690 dihydrocholesterol 381 141 260 350 445 326 541 499 485 728 617 175 825 605 372 427 720 262 516 377 275 358 370 723 336 381 511 455 351 377 451 226 494 552 611 223 229 279 370 734 365 606 179 315 491 272 263 683 272 300 564 469 465 924 468 529 414 348 diacetone alcohol NIST 9101 10161 7997 9422 5840 6586 28039 22117 14497 18839 11060 8164 14378 7037 9120 11108 10940 17821 15737 16475 13058 12263 10442 16784 19572 9724 15350 7480 9924 11583 25199 19482 8136 17927 15757 22234 13351 10132 13900 11438 14555 6701 9546 12995 6298 16068 15189 8613 7799 17076 11951 16564 35078 16437 19117 18714 14794 14501 dehydroabietic acid 3778 3714 4376 5495 5203 5982 991 563 701 580 347 834 418 603 505 347 1040 601 1191 1896 833 605 637 496 1045 601 433 417 854 571 868 825 365 438 900 508 676 605 691 378 311 474 648 269 305 713 570 642 829 754 708 491 769 598 516 514 784 610 conduritol-beta-epoxide 245 165 154 297 356 212 277 359 256 481 364 89 495 295 293 154 391 279 274 348 219 223 168 241 265 213 342 161 215 121 260 156 367 321 307 299 264 230 402 605 220 431 205 179 160 203 177 226 243 132 502 294 253 343 407 348 367 246 citrulline 804 2989 1779 543 1255 1530 418 706 1087 974 1225 147 1021 1158 710 735 969 755 746 428 968 333 632 795 803 392 447 839 1686 712 549 718 878 898 442 698 395 1285 661 665 395 1046 2860 889 713 450 680 5110 3050 356 860 526 611 1971 478 706 534 424 cis-gondoic acid 714 1320 1314 959 1398 1142 864 339 1019 850 328 583 887 1119 1594 765 497 722 1989 765 1187 748 902 836 616 858 1100 2315 658 590 527 859 544 945 860 760 1137 761 697 2659 282 2055 845 267 912 402 460 1124 1462 571 356 279 578 566 687 803 389 489 ciliatine 211 5719 14946 10533 18971 6123 899 461 4706 616 494 281 1212 3283 2936 4333 255 807 1361 265 1177 1021 1982 2637 887 5203 4216 7605 5503 842 718 1523 1969 1880 356 471 7387 7060 476 3640 1716 4129 6647 1632 8510 3219 1035 9611 21452 2443 337 1013 446 437 832 542 277 1522 cholesterol NIST 1177 462 659 457 615 634 453 1012 611 1840 753 1104 882 835 914 449 657 737 1259 473 614 783 485 468 819 558 1003 688 519 1015 1113 845 941 522 562 841 758 775 875 1078 246 1258 533 662 448 505 325 495 428 747 703 687 590 849 1251 1619 489 921 cholesterol 32201 39319 18371 27891 35214 20609 29777 31955 32104 52558 47247 1982 40656 43104 19886 28597 30029 27200 35594 13167 18870 21320 24562 31597 19144 25545 35734 23128 21950 17800 14964 17889 42668 26836 32364 25315 17013 18575 24469 30720 17257 36040 14714 13066 29065 17029 9237 31982 17096 14602 32323 21955 18308 38815 16988 29405 26318 26193 cerotinic acid 720 674 1028 756 594 777 1100 452 867 863 558 860 610 807 750 403 1181 244 635 521 1062 376 283 742 393 366 442 345 460 830 633 877 659 887 1089 758 709 422 387 411 430 250 565 566 536 471 287 491 562 629 323 527 393 707 598 825 559 566 cellobiose 3474 1289 1222 549 1281 786 1162 493 245 456 541 468 485 808 1013 1019 1287 605 1090 1234 439 502 1401 770 7664 450 372 129 595 820 1798 318 1033 470 3988 1836 828 546 905 239 389 641 552 4681 1069 1767 753 490 345 1599 582 1109 1639 656 1417 701 1135 1675 caprylic acid 5080 1870 1820 3193 2523 2367 3844 3262 2813 3887 3763 5236 4216 8865 10298 2318 6305 4316 4145 12548 9478 6271 9076 12077 6895 4053 12397 1901 7641 9789 9083 4647 4877 11093 11467 8883 6808 4530 9219 8528 6745 3748 11475 14414 12694 11913 14734 6422 4755 14038 17990 6919 6394 6702 11366 14673 9924 10431 capric acid 2254 1204 1109 1134 967 2051 2183 2266 1347 2550 2357 2322 1941 3220 2118 1798 1727 2052 2720 3044 2889 2055 1942 2153 2847 1417 1719 1249 1948 2601 3088 2198 1807 2038 3544 2367 2897 1817 3767 1643 2411 1897 2055 2455 1713 1923 2477 1758 1164 3368 2918 2364 2529 2257 2850 2526 3515 3237 butyrolactam NIST 4710 13220 20552 33023 79600 6480 3336 20877 34876 56303 34911 1165 4512 44154 3653 30150 4089 7365 35243 4261 4887 39889 24877 22759 4213 40962 42175 22990 6519 3390 2895 3661 69649 25271 4181 16738 40882 24685 7840 34071 13084 79347 6006 9257 44299 25637 4774 18941 31017 22401 8005 4541 6778 18064 12684 20261 5529 21735 beta-sitosterol 4044 3637 2250 2260 4094 2523 4491 4919 3324 7944 6110 311 5573 5266 2350 3432 3142 3902 4277 1044 2387 2461 2300 3563 2216 4557 3859 3471 3252 2791 2017 3021 6952 3670 3205 1784 2795 2723 3615 4466 2027 4866 1939 272 3320 2266 1014 4736 2755 766 5114 3841 1560 4709 1911 5206 2907 3585 beta-alanine 861 169920 95346 108278 56712 150268 84474 83275 181021 95235 243628 20154 270906 109401 41335 170802 40167 260422 64536 17042 82817 311618 40199 25485 109999 151105 34467 103125 188480 41747 62413 98920 82363 52967 14833 52553 60915 69987 171003 49724 63419 39346 144162 112277 28512 91872 88948 220228 119868 33136 124704 104443 89672 174403 77208 141146 48859 89141 benzoic acid 19212 7665 6513 8772 4786 9085 13667 11993 9081 11676 9731 10706 8672 9471 11982 7740 18983 9251 9199 21268 13175 8783 9517 11536 14998 9094 14304 6953 9872 13919 19285 13008 7787 12660 17516 11859 15497 10880 17384 10538 15058 9930 12253 16261 9399 17566 15655 12042 7483 18966 18203 12822 16698 10707 13812 14840 16579 13975 behenic acid 1830 2818 3998 2798 2119 1634 3004 1796 2633 2415 652 5326 1962 4727 2301 1271 2517 2595 2652 2761 2376 2130 2249 3333 2513 1699 2245 2476 1797 3030 2233 3293 1600 2533 3336 1886 3267 2896 1846 1811 2383 2555 2958 1500 1768 3046 2340 1966 2180 2325 2482 2094 2095 1482 2945 1336 2577 2908 aspartic acid 720 1440 4632 4182 6779 1746 1324 1052 885 990 866 1082 694 1894 1146 998 1893 885 1129 1135 1212 741 1056 846 1184 1120 953 1031 2071 1142 1009 1259 1184 936 1076 1090 1381 2813 1391 1614 1339 894 2862 1357 1714 1330 1121 2615 8065 1476 840 2170 1571 844 1087 968 1390 983 arachidonic acid 7156 21406 23825 20216 34957 19304 15207 9936 30050 31956 10284 3407 25987 23944 35643 25012 7559 13295 39052 9485 24532 18825 17781 15535 11667 30755 26871 685 16175 12080 6642 21511 17248 17266 11746 15206 16020 17366 13463 51455 8974 43593 17785 9181 25641 11787 6224 29045 1255 6112 7240 17507 7366 21811 10268 15190 10631 13975 arachidic acid 2956 6078 10977 7332 6828 5861 6095 4654 7368 3088 2303 12350 4901 5208 5195 4697 5384 5549 7193 5601 4946 4672 4150 7090 4376 5822 5070 6501 5236 8455 6365 9354 3349 5241 4612 5445 5442 6876 4863 6892 8377 4933 5744 3991 4410 5254 4070 4045 5853 5277 4877 8063 6153 2497 5276 3343 4738 7157 alanine 17301 54413 36599 35747 66099 52276 20373 37592 32941 43926 53889 42085 33729 38481 42845 55939 35269 38731 15933 23260 37541 60428 47237 47963 60482 60730 43734 145933 65665 29036 23528 33715 59189 29088 32133 32394 30569 42583 23405 49981 31710 33751 38483 39600 53652 36147 37549 39219 56768 19841 35370 25556 26069 48987 18387 35219 30589 36027 adenosine 16309 4304 984 790 9219 914 1668 287 4851 646 735 212 401 2517 175 697 904 1561 1452 674 982 403 281 463 354 264 397 188 2182 438 541 732 385 1241 721 322 443 340 2002 1276 282 4473 425 192 468 500 554 343 764 191 1948 849 1057 270 502 1382 514 829 adenine 314 890 789 757 1192 744 651 728 713 718 1161 182 557 977 502 826 334 518 623 416 581 576 535 598 791 759 577 572 473 696 319 392 632 749 605 502 1001 277 462 828 427 485 679 370 682 697 498 950 969 353 646 411 436 697 484 616 440 303 5-methoxytryptamine 712 2307 953 967 2424 876 1101 791 1774 1898 1624 335 1821 1073 1107 1557 671 995 1911 214 1311 675 1115 1081 750 1250 1991 1376 1052 1586 579 933 3047 1822 427 1447 984 984 1209 3068 1133 2811 735 679 2409 737 686 1908 1427 917 1211 2100 1562 1624 972 915 1470 2373 5-aminovaleric acid 287 249 465 527 733 775 1338 768 1083 635 1442 237 1016 1264 747 1177 787 576 1369 528 1195 1045 1054 550 961 699 1670 1166 496 825 855 702 1526 1357 701 1391 1244 658 962 856 559 623 401 728 982 770 749 1146 773 688 975 668 736 1354 717 1381 930 944 4-hydroxybutyric acid 34730 28671 26538 31460 20683 36493 60890 50921 35759 47804 26049 32375 31740 32952 34188 25393 55039 44087 29857 47458 38469 22229 23847 44262 55099 34341 35766 24878 18999 39348 61738 56045 24698 49559 47705 32210 50408 38440 49226 35880 45506 27364 34384 41429 23009 47317 49134 31575 23848 49131 41394 37248 57505 25547 31908 39902 42423 35011 4-aminobutyric acid 153 2750 842 613 4638 5663 637 8649 1309 5185 12431 115 4093 6429 403 2905 682 743 837 217 522 8772 2767 224 567 1623 394 4492 11495 416 233 563 950 326 247 429 1200 1009 4359 1014 320 172 269 738 954 1021 333 7153 12619 355 4100 986 325 5859 2111 609 331 5329 4',5-dihydroxy-7-glucosyloxyflavanone 140 90 185 169 218 189 149 161 75 153 341 125 240 241 344 168 367 411 409 207 158 218 462 177 340 297 111 70 225 106 110 130 337 170 99 213 344 93 202 118 134 263 45 281 410 72 176 199 33 256 324 99 119 264 306 115 266 159 2-ketoadipic acid 7094 1337 1266 1384 697 2205 3624 1889 3125 4106 6018 2296 2762 5390 5357 1228 7467 4134 3861 10076 6012 3304 5957 7038 3963 641 5067 1470 7060 5481 6192 3916 3692 4509 14696 6428 4454 3382 12825 4642 6528 6658 5263 8763 5759 5478 6824 2100 2767 9889 9870 4670 7124 5861 7679 7719 8483 7442 2-hydroxypyrazinyl-2-propenoic acid ethyl ester NIST 2797 1870 1635 2363 1166 2767 3809 2874 2156 1235 2362 3410 2622 2962 2886 1685 2501 2383 3454 4188 3926 2215 2535 1929 3377 2586 2452 1823 1509 3727 3024 4010 2860 2983 5219 2788 3585 2160 4327 1955 2888 2830 2127 2382 1205 2545 2266 2792 1415 2355 2746 2642 4287 2890 3584 2429 4651 2709 1-monostearin 1191 49 932 1045 440 941 2134 897 1661 1212 1701 364 673 801 1175 723 1007 510 1171 957 1224 722 724 763 697 335 745 754 758 1492 1343 990 592 684 802 661 1313 450 735 983 809 775 678 721 518 776 1235 947 693 780 782 721 615 695 900 467 999 1072 1-monopalmitin 1412 1540 1169 1489 1219 1010 1794 1563 2932 2169 2529 499 1110 1346 1410 1064 1594 949 1304 1107 1011 1263 962 832 1247 1073 1161 754 928 1277 1150 1132 901 865 1222 848 1791 626 1436 1365 1248 1318 962 1013 1265 1225 1870 1580 1337 1302 884 1234 1174 1051 1507 1154 1075 1057 1-hexadecanol 862 716 764 1100 615 790 1115 773 633 961 700 1067 416 1374 578 734 1502 857 1398 1160 609 763 794 818 842 833 816 591 698 579 718 853 1120 834 1019 772 747 588 897 733 501 843 680 547 798 536 477 427 440 604 652 709 528 650 901 749 1301 790 1,3,5-trimethylcyanuric acid 53255 33944 28358 39065 21180 46900 69681 53735 41048 53829 40595 58017 46277 49517 48868 33449 122151 49305 58191 75426 66500 41087 41287 45266 58594 47067 44103 31139 35984 59062 66691 66566 53218 53087 83339 65540 55451 41747 71311 37454 52154 47716 35265 42366 23394 48619 50637 48974 27872 49422 51941 47930 78251 52357 61382 45593 83005 46847 1,2,4-benzenetriol 445 256 221 380 270 429 514 390 204 283 189 493 248 487 328 355 508 490 440 1073 555 369 381 311 592 261 330 304 269 242 515 408 209 255 690 340 465 316 548 226 248 249 307 181 251 523 394 358 473 353 265 189 391 271 478 665 358 228 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID InChI Key zymosterol 1088064 129 92746 C05437 CGSJXLIKVBJVRY-XTGBIJOFSA-N xylitol 567437 217 6912 C00379 HEBKCHPVOIAQTA-NGQZWQHPSA-N valine 309359 144 6287 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N urea 323728 189 1176 C00086 XSQUKJJJFZCRTK-UHFFFAOYSA-N UDP GlcNAc 627437 226 445675 C00043 LFTYTUAZOPRMMI-CFRASDGPSA-N tyrosine 671252 218 6057 C00082 OUYCCCASQSFEME-QMMMGPOBSA-N tryptophan 780482 202 6305 C00078 QIVBCDIJIAJPQS-VIFPVBQESA-N thymine 420133 255 1135 C00178 RWQNBRDOKXIBIV-UHFFFAOYSA-N thymidine 349402 170 5789 C00214 IQFYYKKMVGJFEH-XLPZGREQSA-N threonine 408777 218 6288 C00188 AYFVYJQAPQTCCC-GBXIJSLDSA-N threonic acid 497572 292 5460407 C01620 JPIJQSOTBSSVTP-STHAYSLISA-N taurine 556690 326 1123 C00245 XOAAWQZATWQOTB-UHFFFAOYSA-N tagatose 636627 307 439312 C00795 LKDRXBCSQODPBY-OEXCPVAWSA-N sulfuric acid 282411 227 1118 C00059 QAOWNCQODCNURD-UHFFFAOYSA-N sucrose 912704 271 5988 C00089 CZMRCDWAGMRECN-UGDNZRGBSA-N succinic acid 370608 247 1110 C00042 KDYFGRWQOYBRFD-UHFFFAOYSA-N stigmasterol 1110837 255 5280794 C05442 HCXVJBMSMIARIN-PHZDYDNGSA-N stearic acid 787622 117 5281 C01530 QIQXTHQIDYTFRH-UHFFFAOYSA-N squalene 976237 95 638072 C00751 YYGNTYWPHWGJRM-AAJYLUCBSA-N spermine 926727 174 1103 C00750 PFNFFQXMRSDOHW-UHFFFAOYSA-N spermidine 792924 144 1102 C00315 ATHGHQPFGPMSJY-UHFFFAOYSA-N sorbitol 667922 217 5780 C00794 FBPFZTCFMRRESA-JGWLITMVSA-N shikimic acid 611100 204 8742 C00493 JXOHGGNKMLTUBP-HSUXUTPPSA-N serine 395020 218 5951 C00065 MTCFGRXMJLQNBG-REOHCLBHSA-N ribose 553135 217 5779 C00121 HMFHBZSHGGEWLO-SOOFDHNKSA-N pyrrole-2-carboxylic acid 394886 240 12473 C05942 WRHZVMBBRYBTKZ-UHFFFAOYSA-N putrescine 588119 174 1045 C00138 KIDHWZJUCRJVML-UHFFFAOYSA-N piperidone 275603 156 12665 XUWHAWMETYGRKB-UHFFFAOYSA-N pinitol 622466 260 164619 C03844 DSCFFEYYQKSRSV-FEPQRWDDSA-N phosphoethanolamine 603912 299 1015 C00346 SUHOOTKUPISOBE-UHFFFAOYSA-N phosphate 345365 314 1004 C00009 NBIIXXVUZAFLBC-UHFFFAOYSA-N phenylethylamine 510327 174 1001 C05332 BHHGXPLMPWCGHP-UHFFFAOYSA-N phenylalanine 537804 218 6140 C00079 COLNVLDHVKWLRT-QMMMGPOBSA-N pentadecanoic acid 674647 117 13849 C16537 WQEPLUUGTLDZJY-UHFFFAOYSA-N pelargonic acid 399229 117 8158 C01601 FBUKVWPVBMHYJY-UHFFFAOYSA-N palmitoleic acid 706508 311 445638 C08362 SECPZKHBENQXJG-FPLPWBNLSA-N palmitic acid 713809 313 985 C00249 IPCSVZSSVZVIGE-UHFFFAOYSA-N oxoproline 485935 156 7405 C01879 ODHCTXKNWHHXJC-VKHMYHEASA-N ornithine 619196 142 88747248 C00077 AHLPHDHHMVZTML-BYPYZUCNSA-N oleic acid 779120 339 445639 C00712 ZQPPMHVWECSIRJ-KTKRTIGZSA-N octadecanol 755409 327 8221 GLDOVTGHNKAZLK-UHFFFAOYSA-N nonadecanoic acid 822782 117 12591 C16535 ISYWECDDZWTKFF-UHFFFAOYSA-N nicotinic acid 353934 180 938 C00253 PVNIIMVLHYAWGP-UHFFFAOYSA-N myristic acid 634414 285 11005 C06424 TUNFSRHWOTWDNC-UHFFFAOYSA-N myo-inositol 730022 305 892 C00137 CDAISMWEOUEBRE-UHFFFAOYSA-N methionine sulfoxide 637588 128 158980 C02989 QEFRNWWLZKMPFJ-YGVKFDHGSA-N methionine minor 430778 104 methionine 483560 176 6137 C00073 FFEARJCKVFRZRR-BYPYZUCNSA-N mannitol 663215 319 6251 C00392 FBPFZTCFMRRESA-KVTDHHQDSA-N maltotriose 1176044 361 439586 C01835 FYGDTMLNYKFZSV-DZOUCCHMSA-N maltose 946601 204 439186 C00208 GUBGYTABKSRVRQ-PICCSMPSSA-N lyxitol 573587 217 439255 C00532 HEBKCHPVOIAQTA-IMJSIDKUSA-N lysine 663483 156 5962 C00047 KDXKERNSBIXSRK-YFKPBYRVSA-N linoleic acid 777414 150 5280450 C01595 OYHQOLUKZRVURQ-HZJYTTRNSA-N lignoceric acid 978597 132 11197 C08320 QZZGJDVWLFXDLK-UHFFFAOYSA-N leucine 346101 158 6106 C00123 ROHFNLRQFUQHCH-YFKPBYRVSA-N lauric acid 547906 117 3893 C02679 POULHZVOKOAJMA-UHFFFAOYSA-N lactulose 929908 204 11333 C07064 JCQLYHFGKNRPGE-FCVZTGTOSA-N lactose 935640 191 440995 C00243 GUBGYTABKSRVRQ-QKKXKWKRSA-N lactitol 959541 361 157355 C13542 VQHSOMBJVWLPSR-JVCRWLNRSA-N lactic acid 219848 191 612 C01432 JVTAAEKCZFNVCJ-UHFFFAOYSA-N isoribose 558730 217 10975657 SRBFZHDQGSBBOR-SOOFDHNKSA-N isomaltose 983199 160 439193 C00252 DLRVVLDZNNYCBX-RTPHMHGBSA-N isoleucine 359251 158 6306 C00407 AGPKZVBTJJNPAG-WHFBIAKZSA-N isoheptadecanoic acid NIST 737927 117 164860 IIUXHTGBZYEGHI-UHFFFAOYSA-N isobutene glycol NIST 229353 129 68410 BTVWZWFKMIUSGS-UHFFFAOYSA-N inosine 897434 230 6021 C00294 UGQMRVRMYYASKQ-KQYNXXCUSA-N hydroxylamine 250536 146 787 C00192 AVXURJPOCDRRFD-UHFFFAOYSA-N hydroxycarbamate NIST 325318 278 16639161 DRAJWRKLRBNJRQ-UHFFFAOYSA-M hexuronic acid 667373 160 152867 IAJILQKETJEXLJ-UHFFFAOYSA-N hexitol 704741 217 453 C00392 FBPFZTCFMRRESA-UHFFFAOYSA-N hexadecylglycerol NIST 867593 205 72733 C13859 OOWQBDFWEXAXPB-UHFFFAOYSA-N hexadecane 525964 85 11006 DCAYPVUWAIABOU-UHFFFAOYSA-N heptadecanoic acid 751309 117 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N guanosine 954962 324 6802 C00387 NYHBQMYGNKIUIF-UUOKFMHZSA-N glycyl proline 691357 174 3013625 KZNQNBZMBZJQJO-YFKPBYRVSA-N glycolic acid 227215 177 757 C00160 AEMRFAOFKBGASW-UHFFFAOYSA-N glycine 368707 248 750 C00037 DHMQDGOQFOQNFH-UHFFFAOYSA-N glycerol-alpha-phosphate 590747 357 754 C03189 AWUCVROLDVIAJX-UHFFFAOYSA-N glycerol 344466 205 753 C00116 PEDCQBHIVMGVHV-UHFFFAOYSA-N glyceric acid 377495 189 439194 C00258 RBNPOMFGQQGHHO-UWTATZPHSA-N glutaric acid 421596 261 743 C00489 JFCQEDHGNNZCLN-UHFFFAOYSA-N glutamic acid 529100 246 33032 C00025 WHUUTDBJXJRKMK-VKHMYHEASA-N glucose-6-phosphate 818275 387 5958 C00092 NBSCHQHZLSJFNQ-GASJEMHNSA-N glucose 659798 319 64689 C00221 WQZGKKKJIJFFOK-VFUOTHLCSA-N gluconic acid 693148 333 6857417 C00800 RGHNJXZEOKUKBD-QTBDOELSSA-N galactose 648756 319 439357 C00984 WQZGKKKJIJFFOK-PHYPRBDBSA-N galactonic acid 690882 292 128869 C00880 RGHNJXZEOKUKBD-MGCNEYSASA-N fumaric acid 390016 245 444972 C00122 VZCYOOQTPOCHFL-OWOJBTEDSA-N fucose 578299 160 439650 C02095 SHZGCJCMOBCMKK-FPRJBGLDSA-N fructose-6-phosphate 804279 315 440641 C05345 BGWGXPAPYGQALX-ARQDHWQXSA-N fructose 639442 307 439709 C02336 RFSUNEUAIZKAJO-ARQDHWQXSA-N ethanolamine 344719 174 700 C00189 HZAXFHJVJLSVMW-UHFFFAOYSA-N ergosterol 1100305 363 444679 C01694 DNVPQKQSNYMLRS-APGDWVJJSA-N epsilon-caprolactam 353069 170 7768 C06593 JBKVHLHDHHXQEQ-UHFFFAOYSA-N dodecanol 507619 243 8193 C02277 LQZZUXJYWNFBMV-UHFFFAOYSA-N dihydrocholesterol 1082070 215 66066 C12978 QYIXCDOBOSTCEI-FBVYSKEZSA-N diacetone alcohol NIST 208867 115 31256 SWXVUIWOUIDPGS-UHFFFAOYSA-N dehydroabietic acid 850374 239 94391 C12078 NFWKVWVWBFBAOV-MISYRCLQSA-N conduritol-beta-epoxide 675635 318 9989541 ZHMWOVGZCINIHW-SPHYCDKFSA-N citrulline 621404 157 9750 C00327 RHGKLRLOHDJJDR-BYPYZUCNSA-N cis-gondoic acid 851223 367 5282768 C16526 BITHHVVYSMSWAG-KTKRTIGZSA-N ciliatine 588335 398 339 C03557 QQVDJLLNRSOCEL-UHFFFAOYSA-N cholesterol NIST 994497 129 cholesterol 1078536 129 5997 C00187 HVYWMOMLDIMFJA-DPAQBDIFSA-N cerotinic acid 1033286 145 10469 XMHIUKTWLZUKEX-UHFFFAOYSA-N cellobiose 932179 204 6255 C01971 GUBGYTABKSRVRQ-QUYVBRFLSA-N caprylic acid 343457 201 379 C06423 WWZKQHOCKIZLMA-UHFFFAOYSA-N capric acid 451790 229 2969 C01571 GHVNFZFCNZKVNT-UHFFFAOYSA-N butyrolactam NIST 277199 142 12025 HNJBEVLQSNELDL-UHFFFAOYSA-N beta-sitosterol 1128225 129 222284 C01753 KZJWDPNRJALLNS-VJSFXXLFSA-N beta-alanine 435564 248 239 C00099 UCMIRNVEIXFBKS-UHFFFAOYSA-N benzoic acid 339067 179 243 C00180 WPYMKLBDIGXBTP-UHFFFAOYSA-N behenic acid 920648 117 8215 C08281 UKMSUNONTOPOIO-UHFFFAOYSA-N aspartic acid 480387 232 5960 C00049 CKLJMWTZIZZHCS-REOHCLBHSA-N arachidonic acid 837115 91 444899 C00219 YZXBAPSDXZZRGB-DOFZRALJSA-N arachidic acid 856421 117 10467 C06425 VKOBVWXKNCXXDE-UHFFFAOYSA-N alanine 240378 116 5950 C00041 QNAYBMKLOCPYGJ-REOHCLBHSA-N adenosine 918039 236 60961 C00212 OIRDTQYFTABQOQ-KQYNXXCUSA-N adenine 646534 264 190 C00147 GFFGJBXGBJISGV-UHFFFAOYSA-N 5-methoxytryptamine 864466 174 1833 C05659 JTEJPPKMYBDEMY-UHFFFAOYSA-N 5-aminovaleric acid 536657 174 138 C00431 JJMDCOVWQOJGCB-UHFFFAOYSA-N 4-hydroxybutyric acid 325027 233 10413 C00989 SJZRECIVHVDYJC-UHFFFAOYSA-N 4-aminobutyric acid 488730 304 119 C00334 BTCSSZJGUNDROE-UHFFFAOYSA-N 4',5-dihydroxy-7-glucosyloxyflavanone 980985 361 92794 C09099 DLIKSSGEMUFQOK-SFTVRKLSSA-N 2-ketoadipic acid 331841 100 71 C00322 FGSBNBBHOZHUBO-UHFFFAOYSA-N 2-hydroxypyrazinyl-2-propenoic acid ethyl ester NIST 493127 121 5371086 WFZVBCSNPDDHDI-FNORWQNLSA-N 1-monostearin 959214 203 24699 D01947 VBICKXHEKHSIBG-UHFFFAOYSA-N 1-monopalmitin 901749 129 14900 C01885 QHZLMUACJMDIAE-UHFFFAOYSA-N 1-hexadecanol 679596 299 2682 C00823 BXWNKGSJHAJOGX-UHFFFAOYSA-N 1,3,5-trimethylcyanuric acid 416269 171 AHWDQDMGFXRVFB-UHFFFAOYSA-N 1,2,4-benzenetriol 521803 239 10787 C02814 GGNQRNBDZQJCCN-UHFFFAOYSA-N METABOLITES_END #END