#METABOLOMICS WORKBENCH kpaglia_20200206_124410 DATATRACK_ID:1919 STUDY_ID:ST001318 ANALYSIS_ID:AN002194 PROJECT_ID:PR000895 VERSION 1 CREATED_ON February 11, 2020, 1:19 pm #PROJECT PR:PROJECT_TITLE Atg32-mediated mitophagy promotes heat stress tolerance in Saccharomyces PR:PROJECT_TITLE cerevisiae by sustaining spermidine and nitric oxide levels PR:PROJECT_TYPE metabolomics PR:PROJECT_SUMMARY Looking for mitochondrial metabolites. PR:INSTITUTE West Coast Metabolomics Center - UC Davis PR:LAST_NAME Paglia PR:FIRST_NAME Kelly PR:ADDRESS 451 Health Sciences Drive, Room 1313, Davis, CA, 95616, USA PR:EMAIL kpaglia@ucdavis.edu PR:PHONE 5307528129 #STUDY ST:STUDY_TITLE Atg32-mediated mitophagy promotes heat stress tolerance in Saccharomyces ST:STUDY_TITLE cerevisiae by sustaining spermidine and nitric oxide levels ST:STUDY_TYPE metabolomic identification ST:STUDY_SUMMARY Looking for mitochondrial metabolites. ST:INSTITUTE West Coast Metabolomics Center - UC Davis ST:LAST_NAME Paglia ST:FIRST_NAME Kelly ST:ADDRESS 451 Health Sciences Drive, Room 1313, Davis, CA, 95616, USA ST:EMAIL kpaglia@ucdavis.edu ST:PHONE 5307528129 #SUBJECT SU:SUBJECT_TYPE Other SU:SUBJECT_SPECIES Saccharomyces cerevisiae SU:TAXONOMY_ID 4932 #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 - WT_30 Rep 4_004 Treatment:1 - WT_30 RAW_FILE_NAME=151210alvsa17_2 SUBJECT_SAMPLE_FACTORS - WT_30 Rep 3_003 Treatment:1 - WT_30 RAW_FILE_NAME=151210alvsa15_1 SUBJECT_SAMPLE_FACTORS - WT_30 Rep 2_002 Treatment:1 - WT_30 RAW_FILE_NAME=151210alvsa16_2 SUBJECT_SAMPLE_FACTORS - WT_30 Rep 1_001 Treatment:1 - WT_30 RAW_FILE_NAME=151210alvsa08_1 SUBJECT_SAMPLE_FACTORS - WT_30 Rep 5_005 Treatment:1 - WT_30 RAW_FILE_NAME=151210alvsa12_1 SUBJECT_SAMPLE_FACTORS - datg3_30 Rep 1_006 Treatment:2 - datg3_30 RAW_FILE_NAME=151210alvsa28_1 SUBJECT_SAMPLE_FACTORS - datg3_30 Rep 5_010 Treatment:2 - datg3_30 RAW_FILE_NAME=151210alvsa02_1 SUBJECT_SAMPLE_FACTORS - datg3_30 Rep 4_009 Treatment:2 - datg3_30 RAW_FILE_NAME=151210alvsa04_1 SUBJECT_SAMPLE_FACTORS - datg3_30 Rep 2_007 Treatment:2 - datg3_30 RAW_FILE_NAME=151210alvsa05_1 SUBJECT_SAMPLE_FACTORS - datg3_30 Rep 3_008 Treatment:2 - datg3_30 RAW_FILE_NAME=151210alvsa06_1 SUBJECT_SAMPLE_FACTORS - datg32_30 Rep 4_014 Treatment:3 - datg32_30 RAW_FILE_NAME=151210alvsa10_1 SUBJECT_SAMPLE_FACTORS - datg32_30 Rep 5_015 Treatment:3 - datg32_30 RAW_FILE_NAME=151210alvsa11_1 SUBJECT_SAMPLE_FACTORS - datg32_30 Rep 1_011 Treatment:3 - datg32_30 RAW_FILE_NAME=151210alvsa13_1 SUBJECT_SAMPLE_FACTORS - datg32_30 Rep 3_013 Treatment:3 - datg32_30 RAW_FILE_NAME=151210alvsa18_2 SUBJECT_SAMPLE_FACTORS - datg32_30 Rep 2_012 Treatment:3 - datg32_30 RAW_FILE_NAME=151210alvsa25_1 SUBJECT_SAMPLE_FACTORS - WT_37 Rep 1_016 Treatment:4 - WT_37 RAW_FILE_NAME=151210alvsa26_1 SUBJECT_SAMPLE_FACTORS - WT_37 Rep 3_018 Treatment:4 - WT_37 RAW_FILE_NAME=151210alvsa21_1 SUBJECT_SAMPLE_FACTORS - WT_37 Rep 4_019 Treatment:4 - WT_37 RAW_FILE_NAME=151210alvsa24_1 SUBJECT_SAMPLE_FACTORS - WT_37 Rep 5_020 Treatment:4 - WT_37 RAW_FILE_NAME=151210alvsa03_1 SUBJECT_SAMPLE_FACTORS - WT_37 Rep 2_017 Treatment:4 - WT_37 RAW_FILE_NAME=151210alvsa19_2 SUBJECT_SAMPLE_FACTORS - datg3_37 Rep 1_021 Treatment:5 - datg3_37 RAW_FILE_NAME=151210alvsa29_1 SUBJECT_SAMPLE_FACTORS - datg3_37 Rep 2_022 Treatment:5 - datg3_37 RAW_FILE_NAME=151210alvsa30_1 SUBJECT_SAMPLE_FACTORS - datg3_37 Rep 5_025 Treatment:5 - datg3_37 RAW_FILE_NAME=151210alvsa22_1 SUBJECT_SAMPLE_FACTORS - datg3_37 Rep 4_024 Treatment:5 - datg3_37 RAW_FILE_NAME=151210alvsa27_1 SUBJECT_SAMPLE_FACTORS - datg3_37 Rep 3_023 Treatment:5 - datg3_37 RAW_FILE_NAME=151210alvsa14_1 SUBJECT_SAMPLE_FACTORS - datg32_37 Rep 3_028 Treatment:6 - datg32_37 RAW_FILE_NAME=151210alvsa23_1 SUBJECT_SAMPLE_FACTORS - datg32_37 Rep 2_027 Treatment:6 - datg32_37 RAW_FILE_NAME=151210alvsa20_2 SUBJECT_SAMPLE_FACTORS - datg32_37 Rep 1_026 Treatment:6 - datg32_37 RAW_FILE_NAME=151210alvsa07_1 SUBJECT_SAMPLE_FACTORS - datg32_37 Rep 5_030 Treatment:6 - datg32_37 RAW_FILE_NAME=151210alvsa09_1 SUBJECT_SAMPLE_FACTORS - datg32_37 Rep 4_029 Treatment:6 - datg32_37 RAW_FILE_NAME=151210alvsa01_1 #COLLECTION CO:COLLECTION_SUMMARY Yeast cells (WT and mutants of datg3 and datg32 were grown at 30 or 37 degrees CO:COLLECTION_SUMMARY in YPGE media to logarithmic phase, quenched with -20 chilled metanol:water CO:COLLECTION_SUMMARY (3:2), spun at 1000g for 5 minutes and the supernatant was discarded. Pellets CO:COLLECTION_SUMMARY were then saved at -80. CO:SAMPLE_TYPE Yeast cells #TREATMENT TR:TREATMENT_SUMMARY Three genotypes- WT, atg3 null and atg32 null cells were grown at 30 or 37 TR:TREATMENT_SUMMARY degree for each group. (Total 6 samples per treatment). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Added 500 uL 3:3:2 and vortex before transferring to 2 mL eppendorf tube. Added SP:SAMPLEPREP_SUMMARY another 500 uL 3:3:2 to sample tubes and vortexed before transferring to 2 mL SP:SAMPLEPREP_SUMMARY eppendorf tube. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus III GC TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS Raw files are processed directly after data acquisition and stored as MS:MS_COMMENTS ChromaTOF-specific. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized peak height MS_METABOLITE_DATA_START Samples WT_30 Rep 4_004 WT_30 Rep 3_003 WT_30 Rep 2_002 WT_30 Rep 1_001 WT_30 Rep 5_005 datg3_30 Rep 1_006 datg3_30 Rep 5_010 datg3_30 Rep 4_009 datg3_30 Rep 2_007 datg3_30 Rep 3_008 datg32_30 Rep 4_014 datg32_30 Rep 5_015 datg32_30 Rep 1_011 datg32_30 Rep 3_013 datg32_30 Rep 2_012 WT_37 Rep 1_016 WT_37 Rep 3_018 WT_37 Rep 4_019 WT_37 Rep 5_020 WT_37 Rep 2_017 datg3_37 Rep 1_021 datg3_37 Rep 2_022 datg3_37 Rep 5_025 datg3_37 Rep 4_024 datg3_37 Rep 3_023 datg32_37 Rep 3_028 datg32_37 Rep 2_027 datg32_37 Rep 1_026 datg32_37 Rep 5_030 datg32_37 Rep 4_029 Factors Treatment:1 - WT_30 Treatment:1 - WT_30 Treatment:1 - WT_30 Treatment:1 - WT_30 Treatment:1 - WT_30 Treatment:2 - datg3_30 Treatment:2 - datg3_30 Treatment:2 - datg3_30 Treatment:2 - datg3_30 Treatment:2 - datg3_30 Treatment:3 - datg32_30 Treatment:3 - datg32_30 Treatment:3 - datg32_30 Treatment:3 - datg32_30 Treatment:3 - datg32_30 Treatment:4 - WT_37 Treatment:4 - WT_37 Treatment:4 - WT_37 Treatment:4 - WT_37 Treatment:4 - WT_37 Treatment:5 - datg3_37 Treatment:5 - datg3_37 Treatment:5 - datg3_37 Treatment:5 - datg3_37 Treatment:5 - datg3_37 Treatment:6 - datg32_37 Treatment:6 - datg32_37 Treatment:6 - datg32_37 Treatment:6 - datg32_37 Treatment:6 - datg32_37 xanthine 879 690 451 1053 874 981 543 871 1275 1061 917 1203 255 798 985 432 1046 1429 957 965 1459 1119 1375 1122 522 1339 1338 970 1151 1157 valine 350124 394642 329314 373515 420115 388667 287218 360165 343974 376819 424656 391348 380947 358180 394310 355424 307624 405760 323765 315981 472807 358784 369665 411209 319017 377864 351425 329279 380252 398094 uridine-5'-monophosphate 3724 2408 5282 2254 3415 2970 3264 2386 2067 2373 3152 2410 3958 1521 3237 1937 2557 902 1506 2258 1869 2904 2310 2098 2709 2892 1784 2409 1442 2674 uridine 637 32 302 365 438 374 277 536 350 306 398 439 430 351 283 349 369 696 405 314 611 372 146 414 285 369 521 302 664 297 urea 13551 2626 16184 6432 14881 14542 20039 9329 9626 12216 24192 6357 17852 4881 14824 11307 13885 9182 9582 25832 12434 14732 10143 16666 12758 11266 7330 10875 15536 11822 uracil 3852 2932 1731 2267 3161 5363 1681 5032 4701 4922 4743 5812 4121 5678 6138 4138 3599 4757 4152 3565 8337 4160 3280 2831 3253 4607 4195 4088 1513 3641 UDP-N-acetylglucosamine 1464 929 1328 1084 1089 799 508 758 948 775 961 558 1076 654 455 599 1022 337 307 785 258 434 975 440 552 956 394 950 1133 1066 tyrosol 1850 2123 2379 4751 1598 4361 1241 1308 901 2188 3317 1464 1432 1248 1051 802 2785 1231 879 4466 2597 2145 888 951 1571 1987 891 2452 2062 3778 tyrosine 144049 146708 137967 193691 153413 156750 93184 135112 131367 156495 145791 152909 143143 153819 138008 161248 162292 194535 159977 146861 207631 161744 164829 142133 129758 173048 171610 155764 163921 165524 tryptophan 9828 10464 13835 29607 10333 26192 5924 9514 23171 11705 9815 12810 19670 13096 23377 22939 9720 15927 10897 16863 32010 25216 11018 10965 8266 10142 27431 20853 5329 10156 trehalose-6-phosphate 360 454 357 221 413 309 441 517 477 381 428 412 281 426 561 392 459 253 516 109 634 194 515 293 582 538 439 374 426 463 trehalose 378653 615453 702342 431179 664138 591568 1092579 870378 1171290 622086 269221 898355 704304 949975 977112 615245 712302 575954 813176 642044 478448 524918 843520 977403 1085706 1214480 679973 1043996 873334 285903 trans-4-hydroxyproline 8203 3251 3252 9256 3277 10884 2879 8878 12178 10511 4578 13842 3275 11420 11000 8579 7995 12469 7586 3270 4476 10328 5098 9578 2909 4393 10688 5804 5571 8119 thymine 376 462 401 406 312 341 363 375 508 436 349 364 427 534 492 430 372 257 431 323 505 568 473 426 334 447 223 274 302 364 threonine 114190 113742 117117 126497 115502 141896 93729 137296 93999 126387 147270 137064 157469 136299 95749 88473 94940 99223 72709 96840 138140 119369 117992 101770 94062 108524 113190 128226 109876 143348 sulfuric acid 740 617 1090 2761 193 202 414 5900 10804 9563 195 10866 174 6823 3828 570 636 828 2387 137 575 291 288 297 161 2488 2033 139 224 171 sucrose 264 331 146 172 86 197 144 169 177 217 143 1292 283 150 378 1971 199 323 146 34 167 198 56 51 206 115 219 171 267 127 succinic acid 20147 26868 9501 43435 28988 38119 14339 13566 20467 22221 24548 19378 21247 18363 30445 11205 8963 16170 6947 9543 37256 42383 28024 11196 11351 18433 16095 31805 21887 35008 stearic acid 269117 208003 195106 123156 266015 107912 265173 102096 323908 165090 146568 177320 191549 204672 183097 131880 154388 150380 176168 76304 117896 142850 100634 228350 219276 152272 127836 103189 126736 201517 spermidine 3421 3944 34033 2349 2617 1553 2572 1700 1947 1761 2868 1908 2453 4599 4596 2868 3684 4803 1887 5299 3267 3660 1451 2932 2493 1833 2841 1679 1251 1142 sorbitol 652 770 868 402 810 962 861 555 969 932 844 1035 1191 683 787 547 388 447 711 573 872 1280 1270 412 890 1098 608 1546 763 1050 serine 147802 151387 135061 161827 171383 160216 108138 138771 125557 149246 169698 157011 190225 151785 160463 129415 119914 143275 108044 122000 205459 153890 133983 129494 117306 136240 147375 142918 131869 149660 saccharopine 15501 15476 16677 12208 14583 15890 23590 15715 11842 18088 31648 18904 25410 16314 17860 20086 35167 11998 22207 33544 27340 32732 26089 23493 29411 29051 15841 26384 31634 50147 ribonic acid 370 386 372 423 404 356 361 449 499 436 434 600 398 418 472 342 398 513 293 271 499 432 514 505 359 400 412 331 455 449 ribitol 535 570 608 573 554 627 564 580 710 526 609 561 563 415 718 425 404 565 413 439 467 642 506 544 475 671 515 551 669 762 pyruvic acid 375 314 188 97 400 218 584 210 572 342 570 432 551 629 669 388 248 505 307 249 307 455 287 472 201 348 356 82 470 339 pyrophosphate 113979 71494 156531 36931 106738 95942 109314 41550 12086 51579 154314 29397 169822 39329 100519 96234 130797 17026 34497 115096 57125 129482 101921 56327 78208 96210 51519 118032 78592 127419 putrescine 2763 2344 9230 1854 2801 1505 1313 2125 1695 1923 1227 2268 1378 2521 1555 1583 1862 3029 1782 1198 2480 1604 1794 2174 1698 2032 2392 1111 1859 1520 pseudo uridine 1490 1488 1285 1280 1302 1053 196 863 597 897 1262 882 1416 1215 1048 870 878 511 989 845 734 712 582 784 782 828 682 741 1041 911 propane-1,3-diol NIST 481 308 421 322 477 142 421 317 515 377 460 382 437 465 558 453 273 436 210 296 306 290 300 394 211 353 224 304 409 393 proline 439910 534179 446162 572566 527568 518996 396690 666960 573247 577500 549006 574638 517261 426557 557545 397312 396128 306544 296399 555885 508348 436045 393883 308915 203924 306294 310883 440021 287664 439775 pipecolinic acid 3061 3590 2734 1469 3448 6178 6549 3314 2365 3234 12103 1611 10020 1871 4238 3518 2592 3221 1935 3626 7485 4914 6059 6682 4487 3048 1492 5933 6045 5662 phosphogluconic acid 881 667 836 498 806 585 1243 989 478 739 1650 641 1914 752 968 599 590 603 469 549 438 784 670 598 550 896 600 857 242 133 phosphoenolpyruvate 846 834 1279 675 511 952 1025 897 699 947 1723 468 2064 640 985 602 760 297 530 562 556 587 808 737 719 998 396 905 1111 1089 phosphate 30283 31014 23135 15793 17033 14020 18217 13368 20770 13565 21012 12446 24095 9224 25783 30844 35126 15622 26338 12410 16951 23900 18877 23520 15785 30722 17749 28024 33003 34101 phenylalanine 120304 115666 90337 159412 128394 145523 73308 122014 127285 137250 113782 152084 119318 144842 129575 125844 112169 175825 118481 101471 185555 135241 126316 134910 104158 124657 158359 102620 108250 100355 pentadecanoic acid 1933 1525 1311 1482 2499 1036 1094 1050 1778 1122 1515 1623 1247 1367 1990 1473 1382 1683 1186 1275 1574 1450 1447 1795 1588 1427 1407 970 960 1491 pelargonic acid 16195 24591 15739 13143 14855 12159 11964 13104 24261 14368 15956 13482 17044 20910 21079 13886 11560 14272 18248 13407 15317 13604 17608 18834 13910 12933 13829 12956 14947 14909 parabanic acid NIST 1810 1484 1725 1151 1475 1738 919 1077 9605 1335 1438 1525 1151 1661 2440 2614 1844 2200 1313 1032 2701 2564 2274 2304 1462 2189 1978 1231 1459 1177 palmitoleic acid 2661 4445 561 1493 2938 3390 2321 1754 1712 2569 4742 2279 4804 5522 7172 2271 2211 2818 3349 2355 1334 4184 3409 3179 1646 3240 2189 3559 3109 2774 palmitic acid 32150 28291 25725 18431 32184 15238 32824 16541 39821 23006 23175 22318 27861 27496 30029 20917 22945 21861 25069 13206 18212 23302 19107 29642 27737 25519 20148 18006 21434 29849 oxoproline 249082 210634 217401 284937 223949 332074 172707 283089 367973 319729 243172 430464 259304 350927 334297 271563 250746 381414 235798 233086 385038 314590 300187 289726 216676 275945 334085 211418 217174 204758 oxalic acid 633 263 433 87 402 349 373 367 298 271 199 827 92 1311 406 261 182 151 203 240 268 312 384 249 296 86 699 312 245 113 orotic acid 6876 5142 10502 3924 3622 9285 6146 6825 6904 4919 8086 6833 10201 6992 10281 911 452 1058 1222 512 514 1406 1136 3745 1200 1245 3108 1026 1477 2195 ornithine 292640 288460 614603 342781 371480 270457 239321 205542 236298 220065 268829 203575 298534 239773 265283 384576 357019 358051 315399 425966 418654 331956 295867 343794 336475 327767 477119 245442 304441 259095 oleic acid 624 2175 330 306 1096 891 371 525 1053 829 1252 662 1091 1730 2037 403 626 795 354 727 349 667 783 818 130 927 389 755 397 686 N-methylalanine 8833 12851 15324 10379 13266 17539 12536 12069 7560 9415 20418 6823 16509 7727 11647 5844 4822 3354 3549 7611 11337 8569 7768 5581 5936 8526 5195 12690 10992 12225 nicotinic acid 2927 532 2181 5252 2363 5993 2177 3953 4094 3584 3066 4553 3506 3451 3761 2500 2770 6151 2711 2832 6670 5486 4002 2999 2040 3069 5154 2911 3058 2292 nicotinamide 1198 1202 1335 1181 1167 1061 1388 1326 1860 1423 1655 1614 2124 1388 1833 899 1029 761 885 925 1024 1371 1523 1208 736 1418 962 1640 1038 1587 n-epsilon-trimethyllysine 848 983 782 603 734 809 695 647 527 682 718 584 579 557 732 794 788 512 636 851 969 851 1034 626 823 904 472 664 1076 856 N-carbamylglutamate 452 398 497 342 453 493 282 251 1909 384 377 454 505 356 614 283 249 426 402 356 247 411 382 378 321 504 396 319 445 309 myristic acid 1351 1037 594 548 1380 694 1241 658 1453 954 831 741 1149 1256 1154 745 990 1143 985 747 779 847 601 1164 1217 880 800 630 860 891 myo-inositol 10893 11774 12864 10840 11823 9589 8361 9645 7360 9178 12781 9850 12087 10663 8563 11863 17431 9603 11198 15857 16896 17074 17650 13004 16550 21186 14290 17222 22065 19946 methionine sulfoxide 57387 47769 39845 39290 63168 33684 20725 46348 30183 49348 39066 49803 20137 51676 26114 31087 42976 61838 49537 24355 47217 31435 44042 46370 27857 45841 37826 25444 37931 28814 methionine 5804 8214 4338 19237 2418 23810 7601 11331 13499 10961 13767 558 18961 9608 18345 15823 7201 9589 2777 14701 28633 17653 9652 8048 7054 7602 18067 17284 10614 12368 methanolphosphate 10500 8936 13505 4166 15151 10183 21018 11170 5286 12031 18749 12856 19795 8435 11279 10119 17641 6489 11351 13757 12916 13716 17510 22517 20990 22481 12030 16768 27891 28024 malic acid 9266 10218 9925 10625 10752 10326 7719 7426 6697 7960 12869 9018 11164 6914 9572 7326 12507 4812 6354 14349 13781 12899 12613 10644 10113 12991 8700 13477 14748 16499 maleimide 2483 2330 1228 5988 3841 6723 1601 4336 1239 3704 3755 6075 2693 4932 3995 5437 3154 10028 4736 2115 9589 5389 4961 5608 3523 4494 4418 3334 3631 2618 lysine 1357039 1337500 1154713 854531 1087223 785378 1071685 878647 813384 791264 726417 880195 683282 1068955 799608 1078054 1010001 853355 1205338 1085260 838241 998808 792037 992103 991471 1131301 1030270 873420 1220056 1090693 levoglucosan 664 618 467 601 642 667 945 434 609 671 945 715 699 631 548 503 631 569 248 643 707 408 717 632 731 641 683 902 1045 1521 leucine 477039 499515 381938 379269 577627 333781 309702 345788 486689 372929 384260 366173 398024 390440 520583 359656 313493 366268 480984 315021 351882 362962 371101 416370 340646 401030 337811 326811 462902 391113 lauric acid 4192 5663 4036 6908 13853 3394 1874 3034 10626 4959 4078 2527 6006 4933 4782 3006 5286 2849 6212 3827 13518 8928 11648 7193 3482 3397 3974 2960 5091 8733 lactulose 229 274 482 206 299 285 434 130 625 369 186 448 492 517 530 288 399 550 743 203 310 498 296 478 476 379 519 331 425 416 lactic acid 1422 1535 782 946 1906 1496 1510 590 2410 520 1106 2289 1434 1419 1206 1345 724 2597 1157 678 1258 1136 732 2006 1001 850 1064 765 808 518 isothreonic acid 1431 1159 255 1187 1337 1789 979 1871 1719 2014 1499 2006 1175 2156 1474 1379 1635 3033 1818 950 2360 1642 1967 2257 1652 1619 1943 969 1307 1185 isoleucine 303648 302608 240335 453405 323533 436400 202598 416241 288854 461494 356395 470498 301266 446168 308843 397640 372497 501990 291791 367887 501080 421514 456559 426260 280903 340170 439945 399092 312697 343436 isocitric acid 1305 1144 1408 1060 1007 2354 1486 1741 1086 1684 2097 1380 365 1851 1744 1977 3840 1109 1722 2997 1916 3214 3086 1642 2551 3311 1722 3284 3368 3841 inositol-4-monophosphate 485 503 540 325 203 426 637 335 304 509 704 461 685 440 695 403 94 349 207 146 339 439 501 243 288 520 377 197 565 522 inosine 418 441 382 365 341 125 368 124 468 486 341 186 86 411 378 594 516 534 382 270 96 480 293 527 421 196 758 380 399 346 hydroxylamine 9167 7400 10395 4218 9698 10524 7280 4799 27316 6631 640 9463 8407 8936 17157 13164 7171 13594 5713 5735 4065 13216 7038 11219 5443 11026 11120 5695 5562 4062 hydroxycarbamate NIST 1258 415 1015 724 744 1030 575 551 2017 345 812 975 927 798 1624 1220 1051 984 575 715 742 1155 1111 736 638 1314 1150 681 710 424 homoserine 798 798 706 949 580 936 616 916 781 789 812 1050 751 904 1196 748 879 1266 801 844 1182 673 843 872 429 810 1014 527 719 594 histidine 126151 141303 192949 125493 148817 107087 106192 93317 80436 98362 125656 85704 125786 99562 109375 148821 153222 118967 151498 18840 153661 156562 168215 130925 144643 170059 156566 211006 209679 205487 hexose-6-phosphate 417 622 335 399 503 452 981 564 385 222 730 392 925 745 666 390 277 261 308 230 478 511 495 301 502 334 354 473 527 765 heptadecanoic acid 1650 1137 1629 1318 2119 888 2084 871 2695 1413 1178 1431 1459 1682 1249 771 1223 1262 1456 738 942 1249 956 1899 1781 1245 944 849 717 1329 guanosine 873 589 450 901 572 1082 584 903 842 978 771 1242 693 1181 919 819 944 1673 361 687 1367 1078 1248 874 498 1127 1068 868 864 776 guanine 1018 859 942 714 562 844 651 746 825 937 678 888 728 922 945 762 627 1066 749 670 921 714 592 723 656 614 966 615 828 474 glycyl-proline 2154 1751 2056 600 1341 1579 1793 1633 1750 1660 1465 1623 1826 1407 1427 2083 2255 3169 1761 1520 2766 2483 2115 2232 1016 2598 6284 1763 1814 1612 glycyl tyrosine 696 725 662 996 667 1041 539 713 698 896 666 1177 777 769 891 780 852 856 701 740 1078 947 928 939 859 1121 890 925 940 767 glycolic acid 1587 1275 1048 427 782 584 737 1532 992 804 1120 1699 2276 2358 1107 980 1017 1945 901 616 578 797 270 1088 880 721 1112 752 775 440 glycine 99773 144122 137763 173811 159561 105905 162392 165612 84765 160964 270522 157568 152348 111411 116644 109021 112754 110247 136952 161150 180559 200917 169255 114040 154955 142171 126160 224855 280463 378695 glycerol-alpha-phosphate 27061 39905 24800 25085 37712 32293 20528 27403 7158 26897 35598 22877 26939 31855 46108 40783 59581 29519 36888 50787 47198 58925 58719 47306 45534 67283 49422 64263 68627 73423 glycerol-3-galactoside 1059 747 1017 501 746 986 978 702 872 791 1122 650 1384 645 1065 533 579 311 396 513 803 794 1010 704 1031 922 644 964 1118 746 glycerol 1040864 655081 609345 1139577 445966 1012148 1519392 1173013 577496 1253640 1076235 771553 743167 955663 440839 1224622 991168 1272143 1244014 995706 164497 741107 729237 481858 1322729 262760 831790 663610 302908 342194 glyceric acid 1952 1178 2586 1855 1922 2521 1631 2341 2161 2414 1506 4071 1919 3418 1958 1525 1460 6024 1836 1078 4057 1687 372 2664 82 2140 4633 1088 1678 958 glutamine 89495 83390 104824 69041 90732 90469 103104 113109 87756 103792 118305 93856 173866 107823 136330 86265 148312 45023 83379 142595 64099 109841 147547 68065 105557 101377 83886 111853 116474 106995 glutamic acid 627709 673432 759476 639805 597507 675745 485730 545313 502721 501970 757632 515840 796347 466846 624560 563112 633424 459445 425993 706258 660253 571595 635836 610986 495628 536430 587053 594776 617738 826185 glucose-6-phosphate 409 1162 663 266 813 1261 2511 1550 249 1179 2204 1070 2717 1281 2150 586 117 343 443 540 1678 1525 1703 296 2113 1054 1384 2902 1159 1790 glucose-1-phosphate 1556 1581 2239 1364 1585 768 2936 2253 4239 2287 2072 2066 2425 1305 2070 969 1307 734 1186 1069 1072 1385 1357 1284 1279 1216 964 1993 1662 2194 glucose 2513 1563 4031 1279 4824 3176 6641 6182 1970 3734 5689 4144 4733 7121 3592 2035 6947 22354 2216 4624 5715 6412 8484 4149 7467 8598 4244 7740 9195 6888 gluconic acid 336 373 282 271 255 84 361 322 371 348 233 179 251 295 266 214 201 287 251 212 257 268 256 319 225 430 268 136 219 307 galactose 1498 506 2251 963 3758 667 5630 3931 755 2904 4295 593 3839 5887 426 1333 5552 19207 888 4085 4377 5653 5845 2986 6234 6776 3396 6272 7568 5580 galactinol 31112 26668 36682 20606 26323 55820 43769 33285 28299 36920 18389 10818 22848 10906 16215 7989 10229 6488 5827 12147 18986 19334 21607 18341 16045 11902 6113 6855 3856 11052 fumaric acid 10005 9847 8569 11898 11194 9153 8238 8238 5980 8351 13891 9238 11521 8090 9972 7060 10898 7223 7105 13073 15706 11358 11080 11397 10047 12848 7462 12721 14609 19444 fructose-6-phosphate 230 798 453 374 593 484 1150 673 842 567 871 436 1122 711 1101 491 331 331 403 490 755 690 834 387 1220 637 666 1282 637 1025 fructose 197 261 181 156 25 156 138 187 329 158 218 281 120 213 291 193 115 134 200 120 159 74 183 238 213 210 184 197 265 207 ethanol phosphate NIST 1572 2581 1989 1666 2509 1491 974 1417 1277 1275 1590 1313 1793 1320 1553 1499 1621 1164 1349 1850 1830 1292 1505 1525 1293 1151 1561 1214 1210 1511 ergosterol 508 235 951 410 393 804 516 258 388 554 824 56 746 211 814 902 1242 315 511 778 511 446 847 447 415 815 599 1239 696 1242 cytidine-5-monophosphate 776 690 668 419 524 441 719 501 1220 518 605 569 653 627 736 399 381 387 380 266 337 559 514 476 399 488 293 321 582 647 cysteine-glycine 1827 1534 1347 1001 1099 1292 3675 1672 364 2196 3030 2309 1480 3310 2605 1186 1571 1456 1432 2206 1724 3477 5176 2549 2409 2598 1750 3005 2913 2512 cysteine 1114 1589 778 2238 795 3255 2145 2056 860 2198 3932 1305 3979 1244 2673 1468 1670 1409 465 2477 2984 2440 2912 1756 1909 1756 1545 2955 2512 3373 conduritol-beta-epoxide 273 326 308 91 335 54 227 293 425 285 234 266 304 319 326 258 252 262 285 283 432 192 113 331 339 165 269 126 324 184 citrulline 22078 11823 33614 7842 10193 7572 10401 7692 71727 9895 10868 8687 11758 12160 14856 11089 11404 10384 6473 11463 11005 10102 10098 10872 11080 11078 7715 9662 10594 8977 citric acid 92016 76255 118225 74138 78985 182564 135828 124491 65094 131572 182816 97624 208332 105703 127700 170836 347266 71130 152171 269678 239452 277768 263289 136178 217301 280774 148380 280252 297599 360308 butyrolactam NIST 1496 1990 1328 1483 2030 1739 995 1561 4647 1741 1317 2241 1193 1798 1918 2193 1484 2342 1521 1029 2134 2309 2088 2798 1492 2137 2113 1211 1534 1302 butane-2,3-diol NIST 690 578 510 851 555 698 763 955 988 950 1169 1363 889 1153 785 578 884 1324 743 529 1380 1198 1387 1051 1250 1286 1044 1091 574 1371 biphenyl 844 555 976 539 747 720 506 443 425 383 705 527 832 547 782 1022 948 847 550 1232 1641 782 704 1002 1089 987 709 702 1211 810 beta-mannosylglycerate 2620 2101 2828 1702 1394 871 513 853 987 926 1058 1015 1548 930 1046 1413 2276 1052 1242 2999 987 754 679 781 533 1464 1062 1135 1151 1422 beta-glycerolphosphate 789 661 919 423 619 596 541 578 698 634 760 499 487 505 779 240 696 531 415 381 571 622 696 507 718 582 657 614 1013 997 aspartic acid 83352 68449 58628 95261 81544 110267 44330 83127 85243 88833 81728 101405 89419 94237 94838 91908 75102 123104 76969 72400 130982 90119 81482 88441 59231 82362 101522 68645 70071 61661 asparagine 16683 15936 13409 21227 18205 22190 12612 19139 21830 20969 22877 21162 23651 20052 21201 19736 19296 23202 17026 21083 26250 20296 22255 20387 14593 19340 19934 20425 20757 22315 arachidic acid 3573 2398 2485 1333 3318 1394 2759 1527 3330 2297 1519 2549 2701 3112 2821 1822 1618 2673 2338 940 1084 1891 1509 2654 2514 2325 1997 1776 1903 1957 aminomalonate 5466 3650 4282 3336 1996 2561 343 2748 2295 3213 6543 3186 4503 3459 4937 4060 6336 3000 773 5213 6547 6757 5266 4402 4390 4957 3781 5564 4417 4694 alpha-ketoglutarate 203 415 203 187 210 468 771 367 477 650 953 549 705 95 774 313 1154 294 248 1154 897 1632 502 509 1236 620 444 1696 1164 1389 allothreonine 18960 25667 24275 22418 27481 11234 15372 15428 4889 16972 21571 12748 20816 10870 16268 4951 6590 534 2444 3041 4427 5943 7655 3117 4519 6824 1848 9220 7541 8072 alanine-alanine 2947 2191 895 2206 2933 3168 1854 3171 4470 4247 2762 6428 3556 3916 3534 2647 2514 3235 3029 1476 3543 3222 3101 2093 2694 2509 3926 2345 1468 2430 alanine 564008 664138 544770 707832 715970 695401 477839 550817 870311 637693 721849 697553 642033 515272 818986 572752 536571 788818 700315 577375 944701 669970 692419 894537 534584 704948 763624 697183 777170 808304 adrenaline 1676 1467 1463 2069 1578 1942 1100 1941 1517 2313 1378 1819 1724 2019 1786 1516 1296 2391 1661 1145 2573 1289 1564 1873 1558 2080 2338 1234 1567 1022 adenosine-5-monophosphate 17647 12932 20445 9640 18312 18440 17760 13701 10367 14110 24348 13330 27026 11698 17860 12512 14902 8883 9870 12217 13354 18083 18971 15466 16902 17507 12823 18203 17969 17900 adenosine 3488 3312 2129 9049 3626 7616 1175 5059 5672 7455 1655 9441 2428 10846 4230 3244 4163 10995 4991 2455 9329 6283 5973 5179 4601 6211 6903 2469 3684 2484 adenine 276 5903 11520 4499 9991 5767 4908 4732 3130 5525 7153 5035 6043 5047 4774 4795 7403 3621 4414 8456 498 5913 8429 3969 8523 7508 4319 8806 8965 11149 aconitic acid 525 577 540 366 581 566 391 305 433 668 451 512 477 424 609 632 997 326 417 784 394 445 645 608 385 1013 310 512 1091 918 5-methoxytryptamine 1322 1070 1769 1423 1445 1075 927 566 919 1050 1259 1020 1416 1043 1158 1320 1602 1262 1092 1823 1345 1010 1049 870 1216 730 1001 1316 1308 1221 5'-deoxy-5'-methylthioadenosine 592 768 811 376 789 459 534 363 546 436 470 311 620 385 675 502 483 265 363 792 444 646 710 295 569 637 371 721 699 814 4-aminobutyric acid 3039 5540 5032 4425 7057 2732 1600 2613 1870 1636 2106 1609 2632 2019 2498 3864 2759 1414 2006 2358 3274 3938 3060 6692 1341 1615 3580 2203 1912 2352 3-phosphoglycerate 2541 1694 5061 1930 1865 2119 2004 2183 988 1782 3972 1740 4628 1721 1903 1266 1696 422 725 1317 1173 1327 1339 1473 826 1861 903 1955 3692 1875 3-hydroxy-3-methylglutaric acid 303 361 319 393 466 407 332 283 379 371 396 408 391 323 260 322 229 295 285 206 265 362 234 470 274 346 221 358 345 391 3-aminoisobutyric acid 224 459 547 110 21 458 266 125 298 154 229 577 263 707 655 260 77 274 328 178 270 265 178 626 202 677 143 174 264 268 2-methylglyceric acid NIST 4344 2554 4464 9173 4720 9642 3343 5055 4374 5613 5356 6262 5635 5274 4896 3867 3733 8278 3147 4152 11744 6978 5139 4619 4149 4866 8404 3823 3970 4151 2-hydroxyglutaric acid 374 342 250 508 243 644 230 264 315 475 265 590 497 425 590 569 741 640 684 605 1087 894 1008 583 912 758 937 864 968 1030 2,5-dihydroxypyrazine NIST 1860 1008 1609 697 1130 1530 722 1149 1000 1255 670 863 901 1397 1972 1131 1001 1194 1310 1555 1478 1343 1575 1626 628 1492 1674 808 864 1220 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention index quantitated m/z BB id KEGG ID PubChem ID InChI Key massspec xanthine 701688 353 1669 C00385 1188 LRFVTYWOQMYALW-UHFFFAOYSA-N 85:2517.0 86:3710.0 87:2079.0 88:382.0 89:398.0 90:80.0 91:121.0 92:294.0 93:389.0 94:217.0 95:887.0 96:502.0 97:447.0 98:2556.0 99:3280.0 100:20394.0 101:2912.0 102:1806.0 103:2337.0 104:350.0 105:1446.0 106:113.0 107:15.0 108:151.0 109:225.0 110:796.0 111:2460.0 112:928.0 113:1375.0 114:1007.0 115:2460.0 116:1524.0 117:4430.0 118:716.0 119:955.0 120:203.0 121:149.0 122:214.0 123:385.0 124:753.0 125:1299.0 126:927.0 127:713.0 128:2133.0 129:570.0 130:2669.0 131:17683.0 132:4507.0 133:9141.0 134:902.0 135:654.0 136:317.0 137:441.0 138:525.0 139:911.0 140:685.0 141:1032.0 142:1839.0 143:1189.0 144:1769.0 145:616.0 146:309.0 147:84747.0 148:13824.0 149:7320.0 150:878.0 151:744.0 152:820.0 153:846.0 154:569.0 155:716.0 156:1197.0 157:2430.0 158:11345.0 159:2439.0 160:1405.0 161:291.0 162:120.0 163:70.0 164:555.0 165:318.0 166:708.0 167:738.0 168:653.0 169:1526.0 170:892.0 171:1982.0 172:2044.0 173:1365.0 174:2816.0 175:583.0 176:255.0 177:155.0 178:451.0 179:306.0 180:690.0 181:1323.0 182:625.0 183:1021.0 184:830.0 185:665.0 186:246.0 187:124.0 188:314.0 189:201.0 190:113.0 191:118.0 192:172.0 193:266.0 194:461.0 195:394.0 196:455.0 197:832.0 198:817.0 199:334.0 200:215.0 201:63.0 202:47.0 203:31.0 204:167.0 205:787.0 206:1099.0 207:789.0 208:613.0 209:498.0 210:743.0 211:589.0 212:251.0 213:64.0 214:219.0 215:112.0 216:56.0 217:96.0 218:145.0 219:194.0 220:462.0 221:1323.0 222:1301.0 223:1229.0 224:983.0 225:547.0 226:281.0 227:208.0 228:106.0 229:77.0 230:44.0 231:56.0 232:97.0 233:15.0 234:67.0 235:410.0 236:1550.0 237:1053.0 238:5251.0 239:1475.0 240:674.0 241:319.0 242:103.0 244:3.0 245:53.0 246:38.0 247:136.0 248:12.0 249:383.0 250:326.0 251:653.0 252:1364.0 253:811.0 254:591.0 255:251.0 256:306.0 257:108.0 259:8.0 260:48.0 261:54.0 262:56.0 263:1232.0 264:341.0 265:5889.0 266:1421.0 267:607.0 268:486.0 269:755.0 270:251.0 271:181.0 272:93.0 273:51.0 274:67.0 275:14.0 276:24.0 277:437.0 278:4264.0 279:13335.0 280:4864.0 281:3735.0 282:997.0 283:538.0 284:211.0 285:94.0 286:59.0 287:83.0 288:27.0 289:9.0 290:7.0 291:44.0 292:36.0 293:652.0 294:16947.0 295:7531.0 296:3125.0 297:797.0 298:263.0 299:77.0 300:79.0 302:54.0 304:6.0 308:30.0 309:152.0 310:369.0 311:818.0 312:371.0 313:142.0 314:55.0 316:18.0 317:35.0 319:21.0 320:37.0 321:12.0 322:49.0 323:114.0 324:148.0 325:192.0 326:1336.0 327:810.0 328:304.0 329:95.0 330:58.0 332:23.0 334:35.0 335:26.0 336:37.0 337:1290.0 338:593.0 339:377.0 340:221.0 341:145.0 342:29.0 343:35.0 347:26.0 348:24.0 349:19.0 350:13.0 351:242.0 352:1176.0 353:49940.0 354:17591.0 355:8417.0 356:1768.0 357:564.0 358:92.0 359:65.0 360:46.0 361:93.0 362:121.0 363:132.0 364:132.0 366:36.0 367:1739.0 368:18993.0 369:6547.0 370:3076.0 371:677.0 372:202.0 373:42.0 374:31.0 377:12.0 378:2.0 385:7.0 388:43.0 390:48.0 391:36.0 393:14.0 398:1.0 403:4.0 404:9.0 406:32.0 409:21.0 422:6.0 424:5.0 425:35.0 437:29.0 438:5.0 439:16.0 455:12.0 457:3.0 459:12.0 471:6.0 476:11.0 487:21.0 493:16.0 496:21.0 500:29.0 valine 313502 144 3 C00183 6287 KZSNJWFQEVHDMF-BYPYZUCNSA-N 85:2124.0 86:7630.0 87:1944.0 88:1239.0 89:198.0 90:140.0 92:81.0 94:103.0 95:66.0 96:941.0 97:782.0 98:2720.0 99:1558.0 100:41058.0 101:6555.0 102:3952.0 103:6374.0 104:899.0 105:633.0 110:1390.0 111:263.0 112:2218.0 113:1055.0 114:6510.0 115:2943.0 116:1153.0 117:4102.0 118:1273.0 119:1387.0 120:34.0 121:95.0 122:89.0 123:66.0 124:112.0 125:82.0 126:230.0 128:5308.0 129:3668.0 130:4722.0 131:5210.0 132:8091.0 133:9781.0 134:1607.0 135:73.0 139:40.0 140:117.0 141:133.0 142:2087.0 143:1279.0 144:224917.0 145:29590.0 146:11099.0 147:45446.0 148:7550.0 149:4466.0 150:414.0 155:26.0 156:4524.0 157:783.0 158:944.0 159:1039.0 160:998.0 161:282.0 162:98.0 163:804.0 164:39.0 165:79.0 166:20.0 167:15.0 170:15.0 171:60.0 172:145.0 173:89.0 174:897.0 175:278.0 180:20.0 186:53.0 188:101.0 195:23.0 200:29.0 201:57.0 202:231.0 203:1515.0 204:150.0 205:131.0 212:25.0 214:41.0 215:32.0 216:75.0 218:30778.0 219:7053.0 220:2659.0 221:383.0 222:79.0 224:11.0 227:21.0 228:488.0 240:23.0 246:1200.0 247:282.0 248:110.0 260:54.0 261:24.0 270:21.0 273:18.0 274:30.0 289:16.0 299:18.0 306:21.0 318:28.0 347:15.0 354:36.0 359:23.0 360:23.0 363:25.0 364:19.0 366:27.0 368:18.0 375:23.0 385:25.0 390:17.0 391:26.0 403:18.0 408:28.0 424:15.0 448:14.0 454:21.0 459:17.0 474:16.0 482:20.0 486:21.0 496:31.0 uridine-5'-monophosphate 980179 169 110201 6030 DJJCXFVJDGTHFX-XVFCMESISA-N 85:181.0 86:102.0 89:98.0 91:27.0 92:64.0 95:163.0 96:233.0 97:296.0 98:98.0 99:1333.0 100:643.0 101:445.0 102:191.0 104:48.0 105:80.0 106:26.0 107:19.0 109:60.0 111:97.0 112:52.0 113:423.0 114:59.0 115:243.0 116:207.0 117:146.0 118:23.0 119:100.0 120:30.0 121:64.0 122:64.0 123:64.0 124:80.0 125:118.0 126:268.0 127:216.0 128:77.0 129:1025.0 130:211.0 131:419.0 133:973.0 134:83.0 135:233.0 137:91.0 139:42.0 140:208.0 141:201.0 142:196.0 143:300.0 144:57.0 145:58.0 147:2194.0 148:550.0 149:354.0 150:70.0 151:113.0 152:24.0 153:225.0 154:129.0 155:89.0 156:57.0 157:88.0 158:64.0 159:37.0 161:42.0 162:31.0 166:40.0 167:318.0 168:442.0 169:4974.0 170:570.0 171:561.0 172:69.0 173:35.0 175:29.0 177:42.0 178:32.0 179:20.0 180:30.0 181:151.0 182:39.0 183:211.0 184:141.0 185:561.0 186:105.0 191:105.0 193:67.0 195:125.0 196:238.0 197:102.0 205:41.0 207:193.0 208:29.0 209:90.0 210:38.0 211:932.0 212:109.0 213:89.0 215:280.0 216:41.0 217:171.0 220:18.0 221:49.0 222:40.0 223:32.0 224:24.0 225:198.0 226:51.0 227:206.0 228:19.0 229:32.0 230:319.0 231:78.0 232:31.0 233:21.0 234:19.0 235:42.0 236:19.0 237:42.0 238:17.0 239:69.0 241:439.0 242:110.0 243:534.0 244:118.0 245:43.0 251:22.0 253:31.0 255:170.0 256:223.0 257:496.0 258:509.0 259:164.0 267:51.0 268:15.0 269:34.0 281:47.0 284:46.0 285:141.0 287:17.0 297:29.0 299:1155.0 300:282.0 301:172.0 302:34.0 305:17.0 311:57.0 314:95.0 315:1284.0 316:290.0 317:152.0 323:20.0 324:38.0 327:25.0 337:30.0 343:31.0 351:40.0 352:774.0 353:227.0 354:93.0 358:24.0 359:20.0 366:18.0 369:36.0 370:28.0 372:25.0 373:28.0 375:29.0 386:25.0 387:121.0 388:48.0 389:46.0 395:21.0 403:15.0 412:25.0 418:15.0 419:29.0 424:45.0 439:16.0 450:16.0 477:23.0 478:18.0 479:22.0 485:44.0 487:21.0 488:23.0 uridine 856709 224 4705 C00299 6029 DRTQHJPVMGBUCF-XVFCMESISA-N 85:3400.0 86:2032.0 87:2033.0 88:833.0 89:4255.0 90:331.0 91:52.0 92:133.0 93:460.0 94:986.0 95:954.0 96:3055.0 97:2191.0 98:2262.0 99:22400.0 100:12813.0 101:9196.0 102:3886.0 103:26772.0 104:2353.0 105:1631.0 106:284.0 107:23.0 108:453.0 109:659.0 110:906.0 111:2680.0 112:1258.0 113:6338.0 114:1321.0 115:5904.0 116:4089.0 117:10224.0 118:1211.0 119:1686.0 120:424.0 121:176.0 122:293.0 123:108.0 124:992.0 125:1154.0 126:4324.0 127:2505.0 128:1142.0 129:15966.0 130:3954.0 131:6736.0 132:2135.0 133:14295.0 134:2023.0 135:1746.0 136:280.0 137:264.0 138:827.0 139:482.0 140:3142.0 141:2240.0 142:2137.0 143:9234.0 144:1590.0 145:4290.0 146:494.0 147:48291.0 148:10617.0 149:7293.0 150:1371.0 151:601.0 152:461.0 153:5138.0 154:2231.0 155:2309.0 156:1455.0 157:3027.0 158:831.0 159:1372.0 160:229.0 161:391.0 162:94.0 163:1397.0 164:274.0 165:155.0 166:373.0 167:5125.0 168:6221.0 169:36539.0 170:5888.0 171:3995.0 172:596.0 173:1122.0 174:1026.0 175:781.0 176:183.0 177:845.0 178:211.0 179:252.0 180:229.0 181:531.0 182:608.0 183:3615.0 184:1480.0 185:7177.0 186:1090.0 187:8.0 188:107.0 189:2009.0 190:535.0 191:5454.0 192:1177.0 193:947.0 194:265.0 195:756.0 196:7434.0 197:1846.0 198:650.0 199:341.0 200:147.0 201:660.0 202:293.0 203:1696.0 204:2026.0 205:562.0 206:317.0 207:516.0 208:331.0 209:1143.0 210:533.0 211:703.0 212:301.0 213:729.0 214:225.0 215:3775.0 216:1121.0 217:49747.0 218:13727.0 219:5455.0 220:1201.0 221:681.0 222:160.0 223:291.0 224:20914.0 225:4019.0 226:1397.0 227:571.0 228:174.0 229:888.0 230:3538.0 231:1932.0 232:557.0 233:181.0 234:65.0 235:136.0 236:170.0 237:217.0 238:245.0 239:541.0 240:241.0 241:15787.0 242:3691.0 243:23273.0 244:5655.0 245:25912.0 246:5999.0 247:2562.0 248:500.0 249:73.0 250:62.0 251:121.0 252:23.0 253:130.0 254:47.0 255:2259.0 256:1451.0 257:16067.0 258:20125.0 259:11132.0 260:3154.0 261:1192.0 262:260.0 263:764.0 264:129.0 265:383.0 267:241.0 269:319.0 270:314.0 271:285.0 272:67.0 273:36.0 274:89.0 275:36.0 276:26.0 277:5.0 278:22.0 280:6.0 282:80.0 283:870.0 284:329.0 285:1402.0 286:1379.0 287:501.0 288:210.0 289:62.0 290:48.0 291:136.0 292:15.0 293:49.0 294:17.0 295:97.0 296:9.0 297:195.0 298:183.0 299:1529.0 300:487.0 301:185.0 302:74.0 303:94.0 304:60.0 305:149.0 306:68.0 307:44.0 309:60.0 310:135.0 311:1114.0 312:379.0 313:959.0 314:1873.0 315:7706.0 316:2080.0 317:1023.0 318:243.0 319:422.0 320:80.0 321:60.0 322:7.0 323:419.0 324:192.0 325:68.0 326:147.0 327:92.0 328:5.0 329:199.0 330:241.0 331:118.0 332:87.0 333:249.0 334:10.0 335:14.0 337:263.0 338:66.0 339:493.0 340:127.0 341:137.0 343:16.0 344:20.0 345:1.0 347:47.0 348:2605.0 349:977.0 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435:44.0 436:68.0 hexose-6-phosphate 806282 387 18607 C02965 208 NBSCHQHZLSJFNQ-UHFFFAOYSA-N 89:205.0 90:34.0 100:62.0 101:173.0 103:155.0 105:83.0 113:36.0 114:63.0 116:51.0 117:51.0 129:326.0 130:58.0 131:112.0 133:153.0 135:38.0 143:37.0 145:25.0 147:476.0 148:80.0 157:90.0 160:244.0 161:48.0 169:18.0 189:27.0 191:42.0 205:21.0 211:118.0 216:24.0 217:145.0 218:44.0 219:21.0 225:30.0 227:17.0 231:19.0 247:31.0 248:13.0 285:42.0 298:19.0 299:223.0 300:63.0 301:70.0 302:32.0 305:24.0 307:13.0 315:124.0 316:28.0 329:15.0 331:29.0 332:21.0 338:19.0 341:32.0 343:35.0 351:14.0 357:130.0 358:66.0 359:34.0 370:14.0 373:27.0 375:27.0 381:18.0 384:17.0 385:17.0 386:77.0 387:346.0 388:198.0 389:93.0 390:25.0 405:22.0 406:18.0 414:14.0 415:17.0 427:18.0 446:20.0 447:17.0 451:14.0 467:16.0 469:14.0 470:25.0 471:36.0 472:30.0 473:34.0 492:19.0 495:13.0 heptadecanoic acid 751309 117 727 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N 86:84.0 89:126.0 93:146.0 95:297.0 97:364.0 98:171.0 99:152.0 101:71.0 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367:25.0 369:6.0 374:26.0 378:36.0 379:16.0 381:17.0 384:26.0 385:32.0 390:20.0 391:28.0 393:9.0 395:29.0 397:20.0 399:34.0 400:18.0 401:35.0 402:5.0 404:25.0 405:4.0 408:30.0 411:6.0 412:22.0 414:14.0 415:15.0 417:28.0 421:31.0 426:16.0 427:2.0 428:35.0 429:19.0 431:6.0 432:7.0 434:36.0 436:15.0 437:22.0 438:33.0 439:10.0 441:26.0 442:13.0 447:3.0 448:5.0 449:17.0 451:11.0 454:11.0 458:29.0 461:23.0 462:7.0 463:41.0 464:20.0 466:6.0 467:9.0 468:24.0 469:29.0 471:1.0 472:29.0 474:19.0 476:14.0 477:3.0 479:17.0 480:29.0 483:8.0 485:11.0 486:35.0 487:4.0 488:29.0 489:31.0 490:27.0 491:32.0 493:1.0 494:19.0 498:31.0 499:24.0 fructose-6-phosphate 804279 315 6431 C05345 440641 BGWGXPAPYGQALX-ARQDHWQXSA-N 85:175.0 86:55.0 87:366.0 88:157.0 89:2236.0 90:436.0 92:4.0 94:18.0 96:197.0 98:32.0 99:369.0 100:408.0 101:1519.0 102:775.0 103:257.0 104:1131.0 105:281.0 106:108.0 109:60.0 111:305.0 113:195.0 114:242.0 115:86.0 116:26.0 117:911.0 118:370.0 120:83.0 121:101.0 122:34.0 124:89.0 126:163.0 128:84.0 129:4295.0 130:1211.0 131:850.0 132:289.0 133:2271.0 134:314.0 135:693.0 136:141.0 137:22.0 138:85.0 140:99.0 142:343.0 143:668.0 144:148.0 145:50.0 146:225.0 148:1100.0 149:903.0 151:230.0 152:41.0 153:197.0 154:246.0 156:580.0 157:115.0 158:170.0 163:344.0 164:46.0 165:37.0 166:34.0 167:42.0 168:113.0 170:283.0 172:370.0 173:456.0 174:216.0 175:11.0 178:134.0 179:30.0 180:178.0 181:157.0 182:84.0 183:180.0 184:33.0 185:103.0 187:5.0 188:145.0 189:737.0 190:593.0 191:2947.0 192:766.0 193:392.0 194:110.0 195:428.0 196:117.0 197:148.0 198:35.0 200:84.0 202:25.0 203:806.0 205:4257.0 206:2153.0 207:624.0 208:355.0 209:245.0 210:69.0 211:1611.0 212:297.0 213:160.0 214:197.0 215:87.0 216:167.0 217:4001.0 218:2207.0 220:374.0 222:30.0 224:19.0 225:589.0 226:75.0 227:454.0 228:181.0 229:147.0 230:371.0 231:39.0 232:210.0 233:34.0 234:109.0 235:50.0 236:30.0 237:12.0 239:103.0 240:124.0 241:46.0 242:76.0 244:238.0 245:330.0 246:293.0 247:51.0 248:111.0 249:21.0 250:44.0 251:2.0 252:83.0 253:147.0 254:74.0 256:138.0 257:59.0 260:260.0 261:156.0 262:242.0 263:121.0 264:77.0 268:11.0 269:165.0 270:118.0 271:10.0 272:97.0 273:139.0 275:161.0 276:1.0 277:51.0 278:45.0 280:8.0 281:28.0 282:21.0 283:233.0 284:37.0 285:256.0 286:67.0 287:54.0 288:63.0 289:97.0 290:70.0 291:91.0 292:52.0 294:179.0 298:172.0 299:3779.0 300:1095.0 301:638.0 302:280.0 303:14.0 306:171.0 307:136.0 309:45.0 313:47.0 314:215.0 315:7616.0 316:2132.0 317:1310.0 318:171.0 319:231.0 321:85.0 323:1.0 324:3.0 325:129.0 327:56.0 328:184.0 329:74.0 330:95.0 332:18.0 333:74.0 334:10.0 335:24.0 336:36.0 340:13.0 341:318.0 342:244.0 343:43.0 344:83.0 346:52.0 348:67.0 351:56.0 353:45.0 354:54.0 355:48.0 356:76.0 357:819.0 358:379.0 359:180.0 360:130.0 369:143.0 370:26.0 371:46.0 372:42.0 373:178.0 374:135.0 375:45.0 376:83.0 377:17.0 378:15.0 379:89.0 381:7.0 383:69.0 384:12.0 388:85.0 389:112.0 390:69.0 392:24.0 393:36.0 395:17.0 396:40.0 398:23.0 401:1.0 402:71.0 403:238.0 404:122.0 405:63.0 407:64.0 409:34.0 411:2.0 412:26.0 413:8.0 418:23.0 420:27.0 425:27.0 426:66.0 428:14.0 429:42.0 431:16.0 432:30.0 433:51.0 434:35.0 441:8.0 445:3.0 448:1.0 449:72.0 450:94.0 451:73.0 453:4.0 455:6.0 456:23.0 457:10.0 458:54.0 459:632.0 460:322.0 461:275.0 462:147.0 463:21.0 466:29.0 467:17.0 468:27.0 476:12.0 477:11.0 478:1.0 479:30.0 481:8.0 483:30.0 484:14.0 487:2.0 488:27.0 489:21.0 490:14.0 491:35.0 492:1.0 493:13.0 494:4.0 495:10.0 fructose 641863 307 50366 C02336 439709 RFSUNEUAIZKAJO-ARQDHWQXSA-N 86:65.0 87:79.0 88:18.0 89:2281.0 90:143.0 99:37.0 100:388.0 101:537.0 102:77.0 103:13851.0 104:1258.0 105:563.0 113:20.0 114:164.0 115:201.0 117:1833.0 118:120.0 119:138.0 122:14.0 125:109.0 128:143.0 129:782.0 130:84.0 131:499.0 133:1810.0 134:211.0 135:10.0 136:17.0 142:22.0 143:105.0 145:56.0 147:4583.0 148:705.0 149:481.0 150:25.0 151:26.0 156:27.0 157:146.0 159:19.0 163:118.0 167:3.0 171:41.0 172:378.0 173:354.0 174:56.0 175:98.0 177:82.0 181:29.0 183:2.0 186:52.0 187:17.0 188:58.0 189:581.0 190:83.0 191:354.0 192:83.0 201:192.0 204:349.0 205:530.0 206:140.0 207:147.0 214:54.0 216:28.0 217:4838.0 218:1054.0 219:246.0 220:54.0 221:79.0 222:26.0 230:27.0 231:127.0 232:22.0 233:5.0 240:7.0 242:20.0 244:75.0 246:20.0 247:10.0 249:18.0 255:25.0 256:30.0 257:13.0 260:62.0 262:11.0 264:16.0 265:2.0 266:6.0 276:28.0 277:296.0 278:135.0 279:11.0 281:19.0 288:28.0 290:36.0 291:77.0 292:22.0 293:17.0 294:4.0 300:10.0 302:20.0 303:16.0 304:17.0 305:15.0 306:102.0 307:1260.0 308:255.0 309:194.0 310:94.0 311:1.0 312:31.0 314:16.0 315:22.0 316:23.0 318:1.0 319:11.0 323:10.0 324:9.0 331:8.0 332:15.0 333:18.0 334:30.0 335:83.0 336:44.0 337:28.0 338:12.0 339:9.0 340:13.0 341:7.0 342:10.0 345:11.0 346:2.0 347:9.0 349:10.0 350:19.0 354:8.0 356:7.0 357:2.0 364:167.0 369:22.0 370:1.0 371:9.0 373:9.0 375:15.0 376:3.0 380:5.0 385:3.0 388:4.0 395:10.0 397:9.0 398:15.0 399:3.0 400:1.0 403:24.0 405:30.0 407:7.0 408:12.0 412:13.0 414:4.0 419:18.0 421:18.0 423:8.0 424:11.0 425:14.0 426:6.0 427:14.0 431:14.0 432:7.0 433:10.0 435:13.0 440:5.0 442:10.0 449:1.0 450:3.0 457:2.0 458:1.0 460:9.0 463:1.0 466:9.0 467:11.0 469:8.0 470:20.0 478:5.0 482:2.0 488:6.0 499:14.0 ethanol phosphate NIST 317291 211 100892 87:78.0 88:97.0 89:256.0 91:314.0 92:90.0 93:145.0 94:40.0 98:266.0 99:46.0 102:181.0 103:1317.0 104:160.0 105:416.0 106:296.0 107:321.0 108:142.0 109:166.0 110:48.0 113:54.0 114:59.0 115:794.0 116:181.0 117:169.0 118:90.0 119:551.0 120:74.0 121:445.0 123:467.0 127:77.0 128:49.0 129:30.0 131:211.0 132:149.0 133:4081.0 134:722.0 135:1706.0 136:99.0 137:1236.0 138:139.0 139:133.0 140:21.0 143:24.0 144:42.0 146:37.0 147:478.0 148:124.0 149:119.0 150:27.0 151:218.0 153:168.0 155:124.0 160:61.0 161:29.0 163:25.0 164:16.0 165:109.0 167:251.0 168:34.0 174:72.0 179:131.0 181:1164.0 182:100.0 183:479.0 187:15.0 189:45.0 191:31.0 193:131.0 195:508.0 196:119.0 197:211.0 198:46.0 199:47.0 201:18.0 203:25.0 205:28.0 206:17.0 208:34.0 209:24.0 210:111.0 211:13208.0 212:1741.0 213:981.0 214:111.0 218:30.0 219:22.0 224:22.0 225:325.0 226:258.0 227:1216.0 228:256.0 229:125.0 230:119.0 231:41.0 232:32.0 235:32.0 237:24.0 238:28.0 243:509.0 244:146.0 245:62.0 246:20.0 253:43.0 255:1762.0 256:360.0 257:206.0 262:25.0 268:30.0 269:55.0 270:673.0 271:157.0 272:51.0 273:36.0 281:22.0 283:35.0 286:23.0 296:25.0 299:30.0 308:38.0 315:20.0 316:14.0 317:33.0 321:16.0 323:13.0 346:18.0 402:15.0 410:20.0 431:12.0 443:32.0 453:13.0 465:23.0 470:22.0 476:13.0 478:22.0 481:13.0 484:26.0 485:15.0 486:31.0 487:18.0 488:15.0 489:18.0 490:23.0 491:32.0 492:15.0 496:22.0 ergosterol 1100305 363 21625 C01694 444679 DNVPQKQSNYMLRS-APGDWVJJSA-N 89:188.0 90:31.0 91:2375.0 92:171.0 93:1666.0 94:245.0 95:1623.0 97:308.0 99:47.0 101:23.0 103:237.0 104:49.0 105:1737.0 106:159.0 107:671.0 109:702.0 111:80.0 113:33.0 115:1102.0 116:248.0 117:916.0 118:82.0 119:2149.0 120:165.0 121:302.0 122:34.0 123:295.0 124:43.0 125:474.0 127:237.0 128:1240.0 129:2449.0 130:687.0 131:2607.0 132:400.0 133:694.0 135:192.0 137:136.0 141:1342.0 142:717.0 143:2875.0 144:1657.0 145:1822.0 146:207.0 151:30.0 152:148.0 153:329.0 154:229.0 155:1169.0 156:347.0 157:2505.0 158:775.0 159:1188.0 160:151.0 161:120.0 163:90.0 164:54.0 165:264.0 166:104.0 167:340.0 168:335.0 169:1498.0 170:297.0 171:919.0 172:225.0 173:94.0 174:12.0 177:95.0 178:43.0 179:214.0 180:90.0 181:388.0 182:287.0 183:879.0 184:142.0 185:819.0 186:86.0 187:103.0 191:191.0 192:154.0 193:75.0 194:62.0 195:498.0 196:245.0 197:916.0 198:403.0 199:646.0 200:57.0 201:90.0 204:233.0 205:124.0 207:156.0 208:329.0 209:309.0 210:154.0 211:1267.0 212:205.0 213:469.0 214:45.0 217:10.0 219:89.0 221:240.0 223:190.0 224:48.0 225:232.0 226:249.0 227:128.0 231:28.0 236:45.0 237:297.0 238:44.0 239:260.0 245:34.0 247:6.0 251:397.0 252:124.0 253:997.0 254:120.0 255:14.0 265:27.0 266:11.0 268:19.0 269:57.0 279:51.0 280:67.0 282:149.0 283:42.0 289:42.0 291:9.0 293:31.0 295:1.0 297:2.0 301:4.0 309:34.0 310:11.0 312:3.0 326:18.0 327:38.0 329:34.0 331:7.0 336:3.0 337:1132.0 338:398.0 339:36.0 341:116.0 342:46.0 343:58.0 353:2.0 355:116.0 356:10.0 362:82.0 363:1713.0 364:635.0 365:98.0 369:17.0 370:25.0 377:17.0 378:335.0 379:169.0 380:7.0 385:40.0 417:33.0 431:7.0 432:5.0 444:2.0 461:39.0 467:1.0 468:179.0 469:136.0 470:11.0 475:9.0 476:40.0 478:6.0 489:12.0 cytidine-5-monophosphate 700635 243 2246 85:144.0 86:125.0 87:68.0 95:74.0 97:27.0 99:140.0 100:73.0 101:52.0 102:63.0 103:170.0 105:12.0 107:4.0 111:73.0 113:108.0 114:60.0 115:113.0 116:36.0 117:50.0 119:18.0 121:11.0 123:12.0 125:20.0 129:308.0 130:71.0 131:47.0 133:687.0 135:189.0 137:50.0 140:12.0 141:91.0 142:23.0 143:12.0 144:18.0 147:1244.0 148:217.0 149:105.0 151:75.0 152:6.0 153:132.0 154:7.0 157:15.0 162:14.0 164:23.0 167:29.0 168:1.0 169:1260.0 170:202.0 171:154.0 172:65.0 173:30.0 174:30.0 176:19.0 177:32.0 179:16.0 181:119.0 182:15.0 183:24.0 184:158.0 185:49.0 187:21.0 193:51.0 195:139.0 196:30.0 197:41.0 199:3.0 207:133.0 208:6.0 210:33.0 211:836.0 212:73.0 213:111.0 214:8.0 215:115.0 216:1.0 217:31.0 218:522.0 219:59.0 220:44.0 225:102.0 226:43.0 227:246.0 228:39.0 229:10.0 230:45.0 231:13.0 233:8.0 236:6.0 241:27.0 242:8.0 243:1849.0 244:401.0 245:227.0 246:11.0 247:9.0 248:3.0 252:21.0 253:63.0 254:33.0 255:19.0 256:28.0 257:54.0 258:817.0 259:263.0 260:89.0 261:23.0 262:7.0 265:1.0 267:5.0 268:19.0 271:9.0 275:27.0 276:9.0 282:3.0 284:15.0 292:14.0 293:21.0 297:2.0 298:21.0 299:812.0 300:259.0 301:149.0 302:20.0 303:1.0 307:7.0 308:5.0 313:39.0 314:34.0 315:666.0 316:182.0 317:73.0 318:36.0 324:3.0 325:2.0 326:5.0 327:27.0 332:3.0 335:6.0 338:8.0 343:22.0 346:4.0 348:6.0 350:2.0 354:46.0 357:36.0 359:5.0 367:9.0 374:16.0 378:14.0 379:4.0 387:20.0 390:4.0 391:1.0 392:12.0 398:4.0 401:19.0 402:13.0 403:2.0 409:4.0 410:5.0 414:19.0 419:14.0 420:1.0 423:7.0 426:2.0 429:26.0 434:13.0 435:1.0 436:1.0 438:5.0 442:3.0 447:5.0 448:9.0 454:12.0 456:2.0 459:4.0 460:25.0 461:15.0 463:30.0 468:5.0 469:3.0 470:11.0 474:16.0 475:12.0 478:18.0 479:2.0 480:8.0 485:33.0 486:15.0 487:6.0 489:16.0 496:6.0 499:12.0 cysteine-glycine 715335 220 2787 C01419 439498 ZUKPVRWZDMRIEO-VKHMYHEASA-N 85:185.0 86:404.0 88:100.0 90:67.0 91:332.0 92:34.0 94:53.0 97:57.0 98:151.0 99:49.0 100:1375.0 101:377.0 102:262.0 103:390.0 104:15.0 105:20.0 107:142.0 110:50.0 112:23.0 113:69.0 114:78.0 115:367.0 116:813.0 118:39.0 126:62.0 129:25.0 130:279.0 131:65.0 132:916.0 134:134.0 135:1.0 141:102.0 142:99.0 144:44.0 146:198.0 147:351.0 148:451.0 154:30.0 155:46.0 157:102.0 158:256.0 159:18.0 160:51.0 172:591.0 173:91.0 174:739.0 175:61.0 176:92.0 184:106.0 185:132.0 186:10.0 190:1.0 197:1.0 199:28.0 200:48.0 204:65.0 213:6.0 217:49.0 218:12.0 220:4383.0 221:868.0 222:561.0 223:12.0 232:4.0 233:9.0 252:6.0 258:3.0 263:6.0 270:4.0 271:17.0 273:14.0 275:620.0 276:137.0 277:59.0 279:4.0 287:2.0 290:28.0 292:19.0 293:41.0 299:15.0 309:6.0 324:14.0 346:2.0 351:24.0 357:1.0 361:43.0 369:24.0 379:49.0 402:1.0 411:21.0 429:9.0 445:10.0 448:2.0 450:13.0 461:5.0 463:4.0 465:8.0 486:8.0 cysteine 500158 220 65 C00097 5862 XUJNEKJLAYXESH-REOHCLBHSA-N 86:175.0 90:83.0 91:341.0 97:81.0 98:68.0 100:3118.0 101:289.0 102:126.0 103:157.0 104:40.0 106:71.0 111:61.0 112:46.0 113:48.0 115:193.0 116:681.0 117:121.0 119:107.0 120:61.0 130:238.0 132:808.0 133:307.0 135:39.0 146:182.0 147:1274.0 149:187.0 163:84.0 172:22.0 204:108.0 217:15.0 218:2544.0 219:362.0 220:2803.0 221:383.0 222:297.0 223:28.0 231:29.0 232:38.0 262:21.0 287:23.0 301:27.0 304:25.0 312:12.0 322:14.0 325:41.0 330:18.0 336:30.0 348:15.0 365:12.0 377:21.0 394:15.0 399:20.0 404:21.0 406:19.0 409:25.0 439:20.0 449:26.0 465:33.0 480:25.0 495:26.0 499:25.0 conduritol-beta-epoxide 675635 318 2670 9989541 ZHMWOVGZCINIHW-SPHYCDKFSA-N 85:36.0 86:264.0 87:119.0 89:71.0 90:3.0 96:4.0 97:45.0 100:25.0 101:25.0 102:89.0 103:1499.0 104:98.0 106:19.0 108:25.0 110:52.0 111:13.0 113:96.0 114:7.0 115:120.0 116:89.0 117:65.0 120:22.0 121:16.0 122:20.0 125:21.0 126:64.0 127:5.0 128:52.0 129:2124.0 130:118.0 131:398.0 132:68.0 133:1415.0 139:13.0 140:24.0 141:13.0 142:4.0 143:397.0 144:106.0 146:101.0 147:5675.0 148:698.0 149:369.0 150:2.0 153:7.0 154:265.0 159:257.0 160:21.0 161:150.0 162:2.0 164:1.0 167:6.0 169:31.0 171:69.0 172:1.0 174:7.0 176:19.0 177:98.0 178:19.0 179:437.0 180:61.0 182:17.0 184:26.0 185:24.0 187:24.0 189:113.0 190:146.0 191:2677.0 192:388.0 193:165.0 197:141.0 198:1.0 199:61.0 200:33.0 202:8.0 204:806.0 205:402.0 206:111.0 208:1.0 211:9.0 213:15.0 215:50.0 217:4038.0 218:487.0 219:244.0 220:186.0 221:455.0 222:43.0 223:2.0 227:30.0 228:8.0 229:11.0 230:77.0 233:165.0 234:14.0 237:7.0 239:75.0 240:3.0 241:257.0 242:41.0 243:116.0 244:58.0 247:15.0 253:22.0 255:23.0 256:8.0 257:681.0 258:125.0 260:77.0 261:37.0 265:1048.0 266:188.0 267:197.0 268:72.0 270:11.0 271:17.0 272:24.0 274:15.0 277:1.0 278:4.0 279:26.0 282:19.0 283:9.0 286:27.0 288:14.0 289:59.0 291:247.0 292:34.0 293:78.0 295:12.0 298:26.0 300:18.0 301:16.0 304:10.0 305:2404.0 306:625.0 307:293.0 308:31.0 309:5.0 314:34.0 315:109.0 316:16.0 317:40.0 318:2741.0 319:988.0 320:374.0 321:61.0 322:23.0 325:33.0 326:28.0 331:512.0 332:127.0 333:7.0 335:28.0 336:3.0 341:13.0 342:7.0 344:8.0 349:4.0 354:11.0 357:13.0 361:27.0 367:139.0 368:148.0 369:104.0 370:3.0 371:6.0 384:1.0 386:6.0 390:6.0 393:38.0 394:13.0 395:12.0 396:1.0 403:5.0 407:3.0 413:5.0 419:109.0 424:33.0 432:119.0 433:160.0 434:80.0 435:23.0 443:18.0 452:4.0 455:13.0 460:2.0 467:7.0 472:1.0 479:9.0 485:3.0 491:1.0 492:5.0 497:17.0 citrulline 621404 157 1712 C00327 9750 RHGKLRLOHDJJDR-BYPYZUCNSA-N 85:138.0 86:318.0 89:143.0 90:82.0 91:114.0 92:81.0 95:62.0 97:103.0 98:473.0 99:700.0 100:1254.0 101:216.0 102:109.0 103:52.0 104:50.0 107:195.0 108:36.0 109:94.0 110:101.0 111:43.0 113:64.0 114:128.0 115:311.0 116:35.0 117:38.0 118:54.0 120:48.0 122:24.0 124:39.0 126:87.0 127:262.0 128:173.0 129:140.0 130:668.0 132:139.0 133:229.0 134:91.0 138:26.0 140:306.0 141:1077.0 142:2134.0 143:284.0 144:260.0 146:40.0 148:41.0 154:101.0 155:180.0 156:166.0 157:5040.0 158:728.0 159:259.0 160:31.0 161:5.0 166:124.0 168:45.0 169:63.0 170:68.0 171:389.0 172:369.0 173:104.0 178:23.0 183:59.0 185:5.0 187:198.0 188:55.0 193:561.0 199:41.0 205:66.0 208:143.0 215:8.0 216:163.0 218:204.0 220:99.0 231:23.0 240:17.0 241:1.0 244:154.0 245:45.0 250:177.0 254:65.0 255:17.0 256:1415.0 257:323.0 258:102.0 264:8.0 270:294.0 271:29.0 273:80.0 280:53.0 305:1.0 311:24.0 313:15.0 320:6.0 332:11.0 347:3.0 352:9.0 354:17.0 358:25.0 372:15.0 375:16.0 387:43.0 401:34.0 449:23.0 451:16.0 462:17.0 484:2.0 citric acid 617342 273 288 C00158 311 KRKNYBCHXYNGOX-UHFFFAOYSA-N 85:108.0 87:167.0 88:92.0 89:136.0 92:58.0 93:86.0 95:193.0 96:108.0 97:78.0 99:605.0 100:143.0 101:223.0 102:92.0 103:336.0 104:70.0 105:58.0 109:24.0 110:55.0 111:256.0 112:15.0 114:87.0 115:639.0 116:312.0 117:522.0 118:105.0 119:62.0 120:32.0 124:17.0 125:53.0 126:49.0 127:177.0 128:22.0 129:915.0 131:952.0 132:92.0 133:1929.0 134:60.0 135:258.0 136:35.0 137:44.0 139:90.0 140:83.0 141:331.0 142:86.0 143:477.0 144:77.0 145:76.0 146:47.0 147:10067.0 148:1778.0 149:1131.0 150:225.0 151:7.0 152:37.0 153:16.0 155:64.0 156:38.0 157:237.0 158:61.0 159:72.0 160:57.0 161:96.0 162:22.0 163:183.0 164:27.0 165:59.0 166:35.0 167:23.0 168:16.0 169:129.0 170:11.0 171:168.0 172:64.0 173:128.0 174:50.0 175:66.0 177:28.0 178:42.0 179:36.0 182:29.0 183:1284.0 184:180.0 185:362.0 186:68.0 187:31.0 188:26.0 189:120.0 190:135.0 191:107.0 192:45.0 193:28.0 195:34.0 196:25.0 197:16.0 198:22.0 199:13.0 200:24.0 201:86.0 202:21.0 204:64.0 205:91.0 207:168.0 210:13.0 211:1318.0 212:188.0 213:146.0 215:221.0 217:281.0 218:68.0 221:479.0 222:99.0 223:38.0 227:35.0 228:49.0 229:92.0 230:87.0 231:131.0 233:43.0 234:40.0 237:17.0 240:19.0 242:17.0 243:20.0 245:53.0 246:24.0 247:19.0 249:25.0 250:23.0 253:19.0 256:18.0 257:581.0 259:94.0 260:49.0 262:16.0 267:28.0 268:44.0 269:27.0 271:44.0 272:64.0 273:4585.0 274:923.0 275:418.0 276:93.0 277:45.0 278:30.0 279:22.0 283:37.0 285:183.0 287:95.0 289:27.0 290:23.0 292:21.0 298:25.0 300:27.0 301:92.0 302:68.0 303:84.0 304:55.0 305:240.0 306:21.0 307:23.0 308:16.0 312:30.0 320:6.0 322:31.0 325:26.0 326:12.0 329:18.0 330:24.0 331:44.0 332:21.0 335:42.0 337:12.0 343:20.0 346:38.0 347:722.0 348:178.0 349:50.0 350:35.0 355:20.0 356:13.0 358:12.0 363:419.0 364:156.0 365:44.0 367:29.0 370:19.0 374:37.0 375:555.0 376:155.0 379:17.0 396:37.0 400:33.0 407:23.0 420:20.0 423:23.0 429:17.0 437:28.0 439:31.0 448:42.0 449:41.0 450:16.0 452:31.0 455:26.0 456:19.0 457:27.0 459:32.0 461:28.0 462:28.0 464:32.0 465:80.0 467:9.0 469:42.0 472:23.0 473:25.0 474:23.0 476:34.0 477:20.0 482:28.0 486:35.0 488:28.0 491:30.0 492:25.0 499:16.0 500:39.0 butyrolactam NIST 277199 142 2047 12025 HNJBEVLQSNELDL-UHFFFAOYSA-N 85:20.0 86:58.0 88:236.0 89:101.0 99:89.0 100:965.0 101:112.0 102:36.0 107:15.0 108:64.0 110:113.0 112:60.0 113:20.0 114:80.0 115:83.0 116:36.0 134:97.0 140:21.0 142:4184.0 143:458.0 144:89.0 155:31.0 156:217.0 157:779.0 158:23.0 173:153.0 184:27.0 185:7.0 199:33.0 213:132.0 302:10.0 306:2.0 314:3.0 butane-2,3-diol NIST 205778 117 485 C03046 262 OWBTYPJTUOEWEK-UHFFFAOYSA-N 86:129.0 87:1127.0 88:621.0 94:64.0 101:985.0 102:817.0 103:711.0 104:132.0 105:215.0 106:25.0 110:70.0 113:133.0 115:634.0 116:608.0 117:34024.0 118:3483.0 119:1369.0 120:52.0 125:36.0 127:157.0 129:384.0 131:1115.0 132:285.0 133:2648.0 135:67.0 138:16.0 139:52.0 141:34.0 142:52.0 144:30.0 145:56.0 147:9540.0 148:2021.0 149:1454.0 150:98.0 157:44.0 161:36.0 166:51.0 167:48.0 170:14.0 171:19.0 174:45.0 177:22.0 181:48.0 185:47.0 187:41.0 196:35.0 202:21.0 203:25.0 204:27.0 206:16.0 209:16.0 214:13.0 216:27.0 217:31.0 219:299.0 220:70.0 222:28.0 225:25.0 226:14.0 230:23.0 239:9.0 246:16.0 251:14.0 255:11.0 256:18.0 258:7.0 260:18.0 263:22.0 265:23.0 267:19.0 268:30.0 277:17.0 278:30.0 279:14.0 283:38.0 285:41.0 286:25.0 287:12.0 289:13.0 293:26.0 294:12.0 297:26.0 298:14.0 299:41.0 300:26.0 301:39.0 302:15.0 304:13.0 305:14.0 306:17.0 307:34.0 309:28.0 310:37.0 311:9.0 312:12.0 313:20.0 314:47.0 318:21.0 321:12.0 323:39.0 325:17.0 330:35.0 331:14.0 332:31.0 338:15.0 344:45.0 348:15.0 360:20.0 364:22.0 365:9.0 368:30.0 369:19.0 372:20.0 373:25.0 374:28.0 377:18.0 378:12.0 381:9.0 382:25.0 383:26.0 385:14.0 391:35.0 402:17.0 409:15.0 416:14.0 435:21.0 442:17.0 443:53.0 446:44.0 452:8.0 454:12.0 459:39.0 463:10.0 468:29.0 474:24.0 475:22.0 477:34.0 478:13.0 481:48.0 495:15.0 biphenyl 426625 154 68719 89:3302.0 97:316.0 107:235.0 124:383.0 136:397.0 137:350.0 139:89.0 152:471.0 154:23828.0 155:316.0 156:3822.0 157:1218.0 174:2709.0 175:157.0 183:108.0 184:13.0 187:110.0 216:13.0 228:376.0 229:264.0 274:94.0 277:19.0 279:11.0 313:1.0 323:3.0 324:4.0 332:5.0 336:1.0 353:1.0 368:1.0 398:3.0 403:2.0 405:7.0 407:4.0 418:2.0 421:5.0 424:3.0 425:11.0 427:3.0 431:2.0 438:6.0 440:3.0 442:4.0 445:1.0 446:8.0 454:1.0 460:3.0 466:1.0 470:3.0 486:1.0 487:4.0 490:2.0 491:5.0 494:3.0 496:2.0 499:9.0 beta-mannosylglycerate 775654 204 16886 UKNDPWQFDLJVSJ-USFZCOCPSA-N 87:165.0 89:142.0 95:26.0 98:135.0 99:61.0 100:61.0 101:609.0 103:1493.0 109:16.0 113:92.0 114:72.0 116:327.0 117:1271.0 118:90.0 119:184.0 121:140.0 129:1373.0 130:253.0 131:326.0 133:779.0 134:207.0 141:19.0 143:1202.0 144:115.0 145:80.0 147:3623.0 150:77.0 155:157.0 157:234.0 160:152.0 161:343.0 162:2.0 163:86.0 169:403.0 170:2.0 172:3.0 175:91.0 176:3.0 177:614.0 178:3.0 179:20.0 181:18.0 182:12.0 183:34.0 184:8.0 185:39.0 187:15.0 189:731.0 190:81.0 191:511.0 192:20.0 193:77.0 194:9.0 195:15.0 199:7.0 201:144.0 203:185.0 204:8242.0 205:2286.0 206:802.0 207:98.0 208:54.0 209:19.0 211:98.0 215:42.0 217:2244.0 218:676.0 219:378.0 220:59.0 221:138.0 222:25.0 230:4.0 231:166.0 232:26.0 233:40.0 237:29.0 240:13.0 243:109.0 245:41.0 246:24.0 247:33.0 249:868.0 250:180.0 251:98.0 253:94.0 254:10.0 255:41.0 257:55.0 259:49.0 262:67.0 263:1.0 265:31.0 269:42.0 270:12.0 271:68.0 275:53.0 277:13.0 279:2.0 282:8.0 286:35.0 289:6.0 291:32.0 293:3.0 297:25.0 299:17.0 303:22.0 305:14.0 306:3.0 315:9.0 317:2.0 318:42.0 319:97.0 320:1.0 329:36.0 331:9.0 334:9.0 337:29.0 340:13.0 343:21.0 345:62.0 356:19.0 361:9.0 363:40.0 374:3.0 383:68.0 385:4.0 403:5.0 405:4.0 408:1.0 417:5.0 429:6.0 431:9.0 437:26.0 461:12.0 beta-glycerolphosphate 574470 243 22021 C02979 2526 DHCLVCXQIBBOPH-UHFFFAOYSA-N 85:37.0 101:553.0 102:50.0 103:684.0 106:24.0 112:8.0 113:19.0 115:137.0 117:69.0 129:971.0 130:171.0 131:352.0 133:740.0 134:41.0 135:156.0 137:89.0 139:3.0 147:979.0 148:10.0 149:98.0 155:36.0 179:29.0 181:96.0 183:49.0 191:186.0 192:18.0 193:100.0 195:81.0 207:280.0 208:22.0 209:15.0 211:1590.0 212:184.0 213:144.0 217:86.0 218:77.0 225:19.0 227:200.0 228:29.0 234:34.0 243:1830.0 244:286.0 245:123.0 253:10.0 255:4.0 269:15.0 283:15.0 285:128.0 286:32.0 299:1137.0 300:307.0 301:149.0 302:2.0 315:191.0 316:52.0 317:16.0 321:4.0 342:30.0 357:6.0 373:62.0 374:2.0 389:79.0 390:28.0 445:57.0 446:11.0 447:5.0 471:3.0 aspartic acid 480387 232 79 C00049 5960 CKLJMWTZIZZHCS-REOHCLBHSA-N 87:91.0 96:51.0 97:57.0 98:86.0 99:100.0 100:3071.0 101:325.0 102:140.0 103:85.0 115:76.0 117:579.0 118:67.0 129:72.0 130:177.0 132:82.0 133:399.0 134:83.0 142:92.0 147:1028.0 148:289.0 149:74.0 160:33.0 163:47.0 164:28.0 173:22.0 174:51.0 188:319.0 189:76.0 190:42.0 202:314.0 203:31.0 204:79.0 216:94.0 218:511.0 219:116.0 220:18.0 232:2572.0 233:417.0 234:183.0 235:21.0 267:39.0 291:15.0 306:42.0 315:14.0 316:15.0 335:36.0 344:20.0 365:13.0 379:16.0 408:22.0 482:15.0 485:20.0 494:14.0 497:35.0 asparagine 553078 188 146 C00152 6267 DCXYFEDJOCDNAF-REOHCLBHSA-N 86:261.0 87:142.0 88:87.0 89:283.0 90:151.0 91:43.0 92:46.0 93:35.0 98:167.0 100:1725.0 101:112.0 102:22.0 104:36.0 107:43.0 108:48.0 109:43.0 111:105.0 112:77.0 113:62.0 114:223.0 115:405.0 116:5151.0 117:1014.0 118:309.0 119:90.0 120:36.0 125:136.0 126:95.0 128:266.0 130:448.0 131:829.0 132:2241.0 133:857.0 134:239.0 135:54.0 137:47.0 141:1377.0 142:341.0 143:178.0 144:126.0 145:46.0 146:126.0 147:2699.0 148:344.0 149:308.0 150:69.0 151:39.0 152:16.0 154:23.0 155:16.0 156:24.0 158:69.0 159:423.0 160:58.0 161:69.0 168:18.0 172:124.0 173:227.0 174:87.0 176:58.0 179:18.0 181:21.0 183:18.0 186:15.0 188:1132.0 189:241.0 190:194.0 191:45.0 192:24.0 198:17.0 199:60.0 200:23.0 201:66.0 202:375.0 203:114.0 204:161.0 205:169.0 206:99.0 207:59.0 209:21.0 210:18.0 211:17.0 213:86.0 214:72.0 215:185.0 216:111.0 217:148.0 218:371.0 219:63.0 220:25.0 223:25.0 224:22.0 227:27.0 228:20.0 229:33.0 230:32.0 231:1151.0 232:266.0 233:112.0 234:35.0 237:20.0 240:17.0 242:50.0 243:101.0 244:54.0 245:24.0 246:28.0 247:30.0 249:18.0 251:31.0 254:13.0 257:13.0 258:201.0 259:60.0 261:19.0 263:75.0 265:45.0 270:23.0 275:42.0 276:19.0 278:25.0 280:34.0 281:38.0 282:26.0 288:28.0 292:61.0 293:16.0 294:13.0 300:23.0 301:40.0 303:15.0 305:19.0 306:26.0 307:58.0 309:11.0 311:20.0 312:19.0 314:29.0 315:35.0 316:36.0 317:25.0 318:17.0 321:26.0 325:46.0 327:20.0 328:13.0 329:36.0 331:33.0 333:52.0 334:24.0 335:95.0 336:37.0 337:24.0 338:31.0 339:32.0 344:15.0 348:36.0 350:18.0 359:21.0 365:12.0 369:25.0 380:19.0 383:31.0 385:28.0 389:25.0 391:31.0 392:17.0 393:19.0 403:24.0 406:30.0 408:18.0 413:14.0 414:28.0 416:26.0 417:15.0 418:13.0 419:16.0 422:16.0 426:21.0 428:20.0 435:30.0 436:13.0 437:22.0 442:20.0 445:13.0 447:22.0 451:26.0 453:13.0 457:24.0 458:30.0 459:19.0 460:26.0 462:24.0 464:41.0 469:24.0 470:41.0 497:33.0 500:26.0 arachidic acid 856421 117 291 C06425 10467 VKOBVWXKNCXXDE-UHFFFAOYSA-N 85:167.0 89:444.0 90:10.0 92:58.0 93:400.0 94:80.0 95:656.0 98:494.0 99:384.0 100:46.0 102:86.0 105:51.0 107:116.0 110:60.0 111:101.0 113:12.0 115:21.0 116:933.0 117:16860.0 118:1459.0 119:650.0 120:71.0 125:117.0 128:67.0 129:7682.0 130:803.0 132:6486.0 133:1341.0 134:343.0 135:92.0 137:72.0 138:29.0 140:58.0 141:48.0 143:611.0 144:144.0 145:3932.0 146:417.0 157:65.0 159:172.0 160:80.0 161:46.0 164:44.0 168:34.0 171:218.0 172:32.0 174:54.0 185:81.0 199:101.0 201:667.0 202:5.0 208:42.0 213:60.0 217:11.0 225:24.0 227:130.0 229:24.0 243:65.0 246:23.0 262:12.0 269:7.0 272:45.0 278:21.0 280:15.0 285:59.0 297:34.0 312:18.0 317:15.0 325:29.0 326:62.0 336:17.0 341:67.0 369:769.0 370:279.0 371:22.0 aminomalonate 455754 218 413 C00872 100714 JINBYESILADKFW-UHFFFAOYSA-N 86:2942.0 88:141.0 89:112.0 91:83.0 95:21.0 96:52.0 99:117.0 100:1404.0 101:500.0 102:258.0 103:262.0 105:161.0 113:119.0 114:63.0 115:110.0 116:295.0 117:454.0 119:188.0 120:63.0 121:40.0 122:45.0 131:1530.0 132:103.0 133:2100.0 134:376.0 143:19.0 144:92.0 147:5888.0 148:433.0 149:305.0 152:37.0 154:11.0 158:171.0 160:45.0 161:81.0 164:29.0 167:17.0 173:76.0 174:1023.0 175:272.0 176:72.0 178:67.0 184:42.0 188:48.0 204:78.0 205:64.0 211:13.0 213:29.0 218:2826.0 219:556.0 220:208.0 221:31.0 224:31.0 229:15.0 231:22.0 237:16.0 240:7.0 248:256.0 249:114.0 250:61.0 256:21.0 257:46.0 259:31.0 260:6.0 261:16.0 263:24.0 265:54.0 266:30.0 268:16.0 270:38.0 275:9.0 276:83.0 277:42.0 283:37.0 288:12.0 290:10.0 291:27.0 292:411.0 293:171.0 294:35.0 298:33.0 305:24.0 307:55.0 320:685.0 321:241.0 324:12.0 325:14.0 326:17.0 328:29.0 331:20.0 335:38.0 345:15.0 350:18.0 354:21.0 365:13.0 366:45.0 368:34.0 373:17.0 382:11.0 390:43.0 398:28.0 415:20.0 422:14.0 431:12.0 432:28.0 441:23.0 446:19.0 448:13.0 453:13.0 465:17.0 467:30.0 472:13.0 477:58.0 alpha-ketoglutarate 507392 198 294 C00026 51 KPGXRSRHYNQIFN-UHFFFAOYSA-N 85:208.0 87:154.0 89:4657.0 90:84.0 91:201.0 94:49.0 98:155.0 99:133.0 101:112.0 102:113.0 103:234.0 110:90.0 112:1654.0 113:180.0 114:75.0 115:296.0 118:19.0 125:56.0 126:615.0 128:246.0 129:323.0 131:331.0 133:422.0 135:87.0 142:51.0 143:95.0 144:23.0 145:67.0 147:7768.0 148:1161.0 149:693.0 152:14.0 154:243.0 155:35.0 156:3139.0 157:398.0 158:205.0 159:36.0 160:14.0 161:16.0 163:100.0 170:1125.0 171:173.0 172:311.0 173:128.0 174:90.0 175:31.0 182:102.0 183:89.0 184:104.0 185:35.0 186:1020.0 187:139.0 190:35.0 198:3239.0 199:335.0 200:204.0 201:209.0 202:664.0 203:43.0 204:45.0 206:13.0 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91:105.0 92:48.0 93:88.0 94:36.0 96:133.0 97:194.0 100:3903.0 101:1008.0 102:1184.0 103:1209.0 104:93.0 105:169.0 106:46.0 107:58.0 108:46.0 110:39.0 111:55.0 114:1266.0 116:90302.0 117:10500.0 118:8719.0 119:688.0 128:1227.0 129:2108.0 130:1543.0 132:128.0 133:262.0 134:42.0 135:72.0 137:33.0 141:9.0 143:370.0 144:409.0 146:171.0 150:55.0 153:40.0 157:764.0 159:273.0 161:60.0 162:59.0 163:34.0 164:71.0 170:105.0 174:532.0 175:87.0 177:49.0 178:41.0 179:57.0 180:42.0 182:43.0 187:60.0 188:117.0 189:63.0 190:80.0 191:73.0 192:49.0 194:22.0 195:34.0 204:219.0 205:195.0 206:45.0 207:40.0 210:39.0 213:39.0 214:25.0 215:24.0 216:22.0 222:18.0 228:77.0 231:66.0 233:35.0 234:74.0 235:47.0 239:44.0 240:32.0 242:50.0 246:104.0 250:19.0 251:29.0 262:30.0 263:43.0 269:35.0 271:73.0 272:88.0 281:29.0 282:30.0 283:60.0 284:31.0 285:39.0 286:50.0 287:61.0 288:56.0 289:380.0 290:44.0 291:84.0 293:35.0 302:38.0 303:50.0 304:50.0 307:48.0 308:61.0 309:71.0 310:50.0 311:30.0 313:71.0 314:48.0 315:54.0 318:70.0 319:51.0 320:65.0 329:23.0 336:53.0 337:28.0 341:19.0 343:47.0 347:17.0 353:38.0 354:30.0 355:8.0 358:23.0 360:63.0 368:52.0 369:54.0 371:39.0 382:35.0 388:36.0 391:58.0 395:49.0 396:38.0 397:30.0 398:41.0 400:32.0 402:29.0 409:15.0 413:25.0 416:57.0 417:34.0 419:32.0 422:35.0 424:27.0 426:76.0 427:46.0 429:34.0 431:44.0 437:35.0 439:36.0 444:25.0 447:52.0 449:31.0 451:63.0 453:56.0 457:10.0 460:33.0 461:43.0 463:44.0 466:52.0 474:26.0 475:25.0 476:43.0 483:66.0 485:52.0 493:36.0 500:29.0 alanine 244189 116 2 C00041 5950 QNAYBMKLOCPYGJ-REOHCLBHSA-N 85:3158.0 86:13644.0 87:4068.0 88:3439.0 89:983.0 90:196.0 91:253.0 93:372.0 94:6680.0 95:665.0 97:207.0 98:1020.0 99:805.0 100:24444.0 101:7141.0 102:7827.0 103:18348.0 104:1762.0 105:2019.0 107:860.0 110:602.0 112:751.0 113:917.0 114:4190.0 115:4871.0 116:395401.0 117:48488.0 118:16494.0 119:2692.0 120:172.0 127:1339.0 128:5915.0 129:862.0 130:2771.0 131:6829.0 132:2965.0 133:10359.0 134:1720.0 135:1132.0 136:81.0 142:62.0 143:39.0 144:1251.0 145:101.0 146:927.0 147:78930.0 148:12646.0 149:6222.0 150:478.0 151:105.0 158:147.0 160:155.0 161:51.0 167:26.0 172:139.0 174:823.0 175:285.0 176:139.0 178:14.0 188:186.0 190:14341.0 191:3102.0 192:1175.0 193:187.0 199:27.0 200:71.0 203:85.0 216:93.0 218:3500.0 219:651.0 220:269.0 223:21.0 229:19.0 230:13.0 232:73.0 233:81.0 234:29.0 242:26.0 261:24.0 271:29.0 277:32.0 282:19.0 288:15.0 301:22.0 303:30.0 304:32.0 308:16.0 318:26.0 319:31.0 328:24.0 334:37.0 338:19.0 340:31.0 342:29.0 343:17.0 355:18.0 359:33.0 360:27.0 366:25.0 367:47.0 370:28.0 373:46.0 376:15.0 386:28.0 387:21.0 388:33.0 391:42.0 396:20.0 398:12.0 399:25.0 404:33.0 410:40.0 413:31.0 415:13.0 416:30.0 418:30.0 420:30.0 422:42.0 423:18.0 425:19.0 427:22.0 432:36.0 434:48.0 446:16.0 447:34.0 449:29.0 451:15.0 461:22.0 463:16.0 464:21.0 471:24.0 495:27.0 498:30.0 adrenaline 678907 116 108124 UCTWMZQNUQWSLP-VIFPVBQESA-N 85:42.0 86:186.0 87:87.0 88:29.0 89:54.0 91:74.0 97:48.0 100:92.0 101:72.0 102:64.0 103:84.0 104:41.0 105:34.0 111:26.0 112:25.0 115:80.0 116:17223.0 117:1856.0 118:562.0 119:88.0 124:29.0 128:23.0 131:161.0 133:181.0 135:31.0 139:20.0 143:26.0 147:937.0 148:147.0 149:126.0 152:28.0 161:38.0 163:43.0 174:31.0 179:160.0 188:43.0 191:46.0 192:32.0 193:132.0 198:22.0 201:32.0 205:28.0 206:16.0 207:56.0 210:34.0 211:49.0 220:45.0 224:33.0 225:19.0 226:37.0 227:21.0 230:24.0 234:37.0 235:42.0 237:59.0 238:25.0 239:27.0 240:19.0 244:27.0 246:30.0 247:16.0 250:27.0 251:108.0 262:26.0 265:36.0 267:43.0 268:51.0 269:45.0 274:40.0 281:31.0 282:45.0 285:41.0 286:29.0 294:35.0 300:32.0 304:37.0 308:40.0 309:29.0 310:22.0 315:26.0 324:18.0 330:18.0 332:23.0 339:37.0 350:25.0 355:389.0 356:126.0 357:53.0 360:29.0 363:25.0 366:65.0 367:25.0 369:37.0 372:18.0 375:42.0 388:24.0 455:24.0 457:23.0 458:21.0 467:30.0 475:17.0 478:15.0 485:23.0 495:25.0 498:22.0 adenosine-5-monophosphate 1041375 315 26719 C00020 6083 UDMBCSSLTHHNCD-KQYNXXCUSA-N 85:696.0 86:186.0 91:22.0 93:9.0 94:366.0 95:1191.0 97:483.0 98:151.0 99:737.0 101:1386.0 102:66.0 106:322.0 107:85.0 108:1903.0 109:373.0 111:385.0 112:345.0 113:986.0 114:85.0 115:885.0 116:368.0 119:38.0 120:49.0 121:622.0 123:185.0 125:488.0 126:42.0 127:526.0 129:4373.0 130:530.0 131:161.0 133:3619.0 134:404.0 135:4104.0 136:4066.0 137:529.0 138:164.0 139:179.0 140:1369.0 141:702.0 142:982.0 143:863.0 144:59.0 147:6219.0 148:1405.0 149:984.0 150:423.0 151:558.0 153:642.0 154:101.0 158:50.0 159:48.0 160:193.0 162:39.0 164:1615.0 165:562.0 167:201.0 168:62.0 169:24170.0 170:3114.0 171:2369.0 172:212.0 173:249.0 174:161.0 176:179.0 177:183.0 178:96.0 179:106.0 180:123.0 181:756.0 182:138.0 183:428.0 184:305.0 185:60.0 186:385.0 188:36.0 189:61.0 191:123.0 192:936.0 193:490.0 194:161.0 195:814.0 196:176.0 197:404.0 198:73.0 200:31.0 201:130.0 202:55.0 204:533.0 205:258.0 206:806.0 207:367.0 208:1403.0 209:309.0 210:101.0 211:4426.0 212:586.0 213:479.0 214:410.0 215:828.0 216:206.0 217:1332.0 218:335.0 219:94.0 220:95.0 221:2.0 223:17.0 224:7.0 225:877.0 226:100.0 227:975.0 228:46.0 229:90.0 230:5539.0 231:1669.0 232:687.0 233:140.0 234:725.0 235:122.0 236:193.0 237:58.0 238:80.0 240:131.0 241:82.0 242:44.0 243:3154.0 244:706.0 245:312.0 246:17.0 248:266.0 249:54.0 250:755.0 251:136.0 252:80.0 253:374.0 254:125.0 255:77.0 257:111.0 258:2969.0 259:780.0 260:425.0 261:126.0 262:339.0 263:222.0 264:164.0 265:1068.0 266:278.0 267:62.0 268:122.0 269:119.0 270:43.0 271:165.0 272:8.0 275:128.0 276:55.0 277:37.0 278:4.0 279:73.0 281:207.0 282:18.0 283:142.0 284:44.0 285:306.0 286:52.0 287:48.0 288:76.0 290:64.0 291:63.0 292:11.0 294:35.0 295:12.0 297:26.0 298:112.0 299:3521.0 300:1044.0 301:492.0 302:241.0 303:209.0 304:530.0 305:182.0 306:307.0 307:65.0 308:48.0 309:45.0 310:156.0 311:180.0 312:158.0 313:117.0 314:296.0 315:9442.0 316:2613.0 317:1237.0 318:262.0 319:188.0 320:109.0 321:75.0 322:1.0 324:9.0 325:50.0 327:141.0 328:73.0 329:51.0 330:12.0 331:16.0 333:47.0 334:56.0 335:26.0 336:41.0 337:80.0 338:45.0 342:43.0 343:64.0 344:20.0 345:20.0 351:59.0 352:46.0 354:6.0 355:128.0 356:16.0 357:33.0 359:85.0 361:206.0 362:138.0 363:37.0 367:73.0 368:19.0 369:41.0 370:5.0 371:360.0 372:124.0 373:100.0 374:3.0 376:5.0 377:19.0 378:111.0 380:37.0 381:35.0 382:789.0 383:353.0 384:112.0 385:55.0 387:66.0 388:23.0 391:21.0 393:126.0 394:733.0 395:313.0 396:95.0 397:23.0 400:8.0 401:68.0 402:28.0 404:25.0 407:27.0 408:31.0 409:104.0 410:46.0 411:67.0 412:65.0 415:34.0 416:41.0 417:1.0 418:15.0 419:10.0 423:5.0 426:5.0 429:89.0 438:10.0 444:17.0 445:5.0 446:27.0 447:22.0 449:3.0 451:21.0 455:2.0 460:50.0 463:46.0 465:1.0 472:19.0 474:12.0 478:8.0 480:21.0 486:2.0 489:18.0 492:16.0 497:5.0 adenosine 918039 236 290 C00212 60961 OIRDTQYFTABQOQ-KQYNXXCUSA-N 85:353.0 86:112.0 89:208.0 95:41.0 98:54.0 99:460.0 100:35.0 101:439.0 102:88.0 103:2553.0 104:236.0 105:110.0 109:159.0 111:217.0 113:236.0 115:473.0 116:284.0 117:469.0 119:106.0 120:28.0 126:71.0 129:719.0 130:43.0 131:300.0 132:124.0 133:869.0 134:103.0 135:182.0 136:60.0 137:23.0 138:121.0 139:38.0 142:46.0 143:329.0 144:32.0 145:58.0 147:1456.0 148:317.0 149:320.0 151:23.0 153:75.0 155:49.0 157:111.0 158:65.0 159:46.0 161:36.0 163:32.0 164:65.0 165:357.0 166:35.0 167:26.0 169:461.0 170:40.0 172:18.0 176:112.0 181:43.0 189:137.0 191:65.0 192:1613.0 193:207.0 204:44.0 206:352.0 207:149.0 208:920.0 209:168.0 210:27.0 217:1389.0 218:314.0 219:95.0 220:42.0 229:41.0 230:3166.0 231:750.0 232:335.0 236:3623.0 237:456.0 238:57.0 243:536.0 244:93.0 245:1467.0 246:353.0 247:72.0 248:32.0 258:110.0 259:221.0 260:57.0 264:155.0 265:52.0 278:42.0 279:85.0 280:312.0 281:57.0 293:25.0 294:12.0 296:16.0 306:174.0 320:51.0 321:27.0 322:106.0 324:30.0 334:84.0 346:24.0 348:71.0 adenine 646534 264 1764 C00147 190 GFFGJBXGBJISGV-UHFFFAOYSA-N 85:258.0 92:26.0 93:169.0 98:13.0 99:241.0 100:98.0 102:99.0 104:48.0 110:149.0 111:262.0 112:6.0 116:64.0 122:1.0 124:60.0 126:21.0 129:21.0 130:276.0 137:10.0 138:43.0 139:12.0 144:218.0 148:39.0 149:1110.0 150:48.0 152:17.0 153:364.0 157:26.0 158:2.0 160:15.0 162:52.0 164:56.0 165:208.0 166:57.0 167:27.0 180:42.0 192:582.0 202:3.0 205:36.0 206:131.0 219:65.0 221:9.0 223:14.0 225:69.0 226:52.0 235:9.0 237:68.0 238:3.0 255:145.0 264:2576.0 265:565.0 266:248.0 278:7.0 279:415.0 280:50.0 282:57.0 292:9.0 293:27.0 309:145.0 425:12.0 447:1.0 470:29.0 481:9.0 aconitic acid 586815 229 29 C00417 643757 GTZCVFVGUGFEME-IWQZZHSRSA-N 85:823.0 86:194.0 87:662.0 88:337.0 89:711.0 90:119.0 91:200.0 93:1018.0 94:224.0 95:1683.0 96:1733.0 97:6038.0 98:1174.0 99:1242.0 100:178.0 101:600.0 102:310.0 103:1548.0 104:242.0 105:655.0 107:259.0 108:172.0 109:241.0 110:546.0 111:911.0 112:674.0 113:694.0 115:1207.0 116:392.0 117:2280.0 118:273.0 119:1093.0 120:174.0 121:326.0 122:39.0 123:487.0 124:76.0 125:294.0 126:191.0 127:456.0 128:263.0 129:304.0 130:82.0 131:2456.0 132:433.0 133:12641.0 134:1547.0 135:1441.0 136:68.0 137:131.0 138:116.0 139:600.0 140:589.0 141:1958.0 142:188.0 143:858.0 144:141.0 145:165.0 146:30.0 147:68394.0 148:11613.0 149:12191.0 150:1479.0 151:543.0 152:95.0 154:177.0 155:698.0 156:491.0 157:1087.0 158:217.0 159:340.0 160:96.0 161:209.0 163:232.0 164:59.0 166:51.0 168:110.0 169:1152.0 170:278.0 171:563.0 172:174.0 173:223.0 174:29.0 175:113.0 176:36.0 177:524.0 178:117.0 179:97.0 180:39.0 182:241.0 183:650.0 184:1346.0 185:635.0 186:162.0 187:140.0 188:22.0 189:104.0 190:60.0 191:337.0 192:70.0 193:152.0 195:168.0 196:85.0 197:103.0 198:55.0 199:337.0 200:173.0 201:311.0 202:135.0 203:90.0 204:99.0 205:87.0 206:80.0 207:390.0 208:123.0 210:36.0 211:12535.0 212:1859.0 213:1080.0 214:289.0 215:5405.0 216:954.0 217:445.0 218:50.0 220:30.0 221:762.0 222:212.0 223:32.0 224:36.0 226:40.0 227:34.0 228:645.0 229:16572.0 230:3226.0 231:1403.0 232:208.0 233:41.0 236:38.0 237:26.0 239:42.0 240:42.0 241:84.0 242:57.0 243:239.0 245:375.0 246:93.0 248:41.0 252:30.0 253:28.0 254:37.0 255:48.0 256:268.0 257:983.0 258:264.0 259:335.0 260:89.0 263:47.0 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438:51.0 439:35.0 440:37.0 443:31.0 444:35.0 445:62.0 446:40.0 448:28.0 451:37.0 452:27.0 453:51.0 455:36.0 456:47.0 458:23.0 459:33.0 460:25.0 462:40.0 463:20.0 465:53.0 467:31.0 468:24.0 469:53.0 471:36.0 472:20.0 473:30.0 474:23.0 475:30.0 476:35.0 477:39.0 481:40.0 482:48.0 485:25.0 487:25.0 489:38.0 490:20.0 491:33.0 493:18.0 494:18.0 497:19.0 499:30.0 500:27.0 5-methoxytryptamine 857675 174 130636 JTEJPPKMYBDEMY-UHFFFAOYSA-N 86:2143.0 87:159.0 94:13.0 98:96.0 100:1167.0 106:17.0 108:76.0 113:62.0 116:104.0 122:8.0 126:55.0 130:149.0 134:26.0 137:30.0 142:227.0 143:105.0 147:179.0 152:22.0 158:80.0 159:39.0 160:20.0 170:29.0 172:206.0 174:6305.0 175:822.0 176:436.0 177:52.0 181:68.0 182:23.0 183:17.0 194:16.0 198:44.0 200:77.0 201:27.0 203:52.0 224:50.0 226:20.0 228:48.0 253:22.0 254:9.0 255:266.0 256:43.0 282:20.0 287:18.0 288:22.0 323:19.0 383:11.0 475:8.0 498:19.0 5'-deoxy-5'-methylthioadenosine 967036 236 21821 C00170 439176 WUUGFSXJNOTRMR-IOSLPCCCSA-N 85:99.0 86:132.0 94:26.0 96:62.0 99:123.0 100:70.0 101:24.0 105:120.0 111:44.0 112:105.0 113:82.0 114:27.0 115:34.0 121:46.0 122:14.0 123:36.0 126:141.0 129:197.0 130:26.0 134:23.0 137:43.0 138:17.0 141:16.0 142:14.0 143:9.0 145:27.0 147:46.0 149:28.0 151:2.0 155:2.0 157:5.0 162:54.0 163:36.0 164:9.0 165:196.0 167:14.0 169:374.0 170:80.0 171:39.0 173:30.0 175:661.0 176:140.0 177:69.0 179:27.0 185:14.0 188:879.0 189:163.0 190:69.0 191:115.0 192:416.0 193:4.0 195:38.0 203:29.0 204:24.0 206:71.0 207:218.0 208:208.0 209:62.0 210:7.0 211:34.0 217:27.0 218:6.0 223:42.0 227:14.0 230:20.0 234:8.0 236:1235.0 237:221.0 238:8.0 241:12.0 245:58.0 246:10.0 249:71.0 251:23.0 254:19.0 257:6.0 266:12.0 274:15.0 277:2.0 278:6.0 281:58.0 283:29.0 288:12.0 291:3.0 292:1.0 295:10.0 298:11.0 299:10.0 321:10.0 327:34.0 328:31.0 341:25.0 342:1.0 346:2.0 351:5.0 360:1.0 363:17.0 365:3.0 373:10.0 375:7.0 376:2.0 389:9.0 401:3.0 406:26.0 414:16.0 416:1.0 427:14.0 429:6.0 430:3.0 439:12.0 447:19.0 451:18.0 452:7.0 454:9.0 455:10.0 457:13.0 475:8.0 487:1.0 488:6.0 491:13.0 492:8.0 493:5.0 494:28.0 498:10.0 500:28.0 4-aminobutyric acid 488730 304 1842 C00334 119 BTCSSZJGUNDROE-UHFFFAOYSA-N 85:2931.0 86:36127.0 88:1868.0 89:824.0 90:367.0 91:21.0 92:27.0 93:383.0 94:61.0 95:474.0 96:289.0 97:896.0 98:1926.0 99:2673.0 100:23284.0 101:4921.0 102:4701.0 103:1487.0 104:675.0 105:715.0 106:24.0 107:184.0 108:203.0 109:406.0 110:716.0 111:335.0 112:2089.0 113:1884.0 114:3527.0 115:3212.0 116:3300.0 117:5040.0 118:1020.0 119:1376.0 120:195.0 121:54.0 122:39.0 123:55.0 124:233.0 125:201.0 126:695.0 127:750.0 128:1904.0 129:2479.0 130:8748.0 131:8086.0 132:2534.0 133:10377.0 134:1719.0 135:870.0 136:287.0 137:75.0 138:111.0 139:163.0 140:2627.0 141:840.0 142:9851.0 143:11539.0 144:2963.0 145:1333.0 146:4278.0 147:64119.0 148:10687.0 149:6221.0 150:736.0 151:258.0 152:20.0 153:184.0 154:376.0 155:175.0 157:599.0 158:3264.0 159:640.0 160:649.0 161:355.0 162:92.0 164:120.0 165:15.0 166:19.0 168:48.0 169:168.0 170:650.0 171:1117.0 172:5187.0 173:1311.0 174:125497.0 175:23155.0 176:10451.0 177:1324.0 178:203.0 180:107.0 182:126.0 183:582.0 184:249.0 185:169.0 186:1005.0 187:500.0 188:204.0 189:23.0 190:114.0 191:158.0 192:46.0 193:38.0 195:38.0 198:129.0 199:12.0 200:757.0 201:218.0 202:70.0 203:55.0 204:346.0 205:112.0 206:143.0 207:132.0 208:32.0 209:45.0 211:62.0 212:18.0 213:85.0 214:2330.0 215:446.0 216:8413.0 217:1722.0 218:833.0 219:855.0 220:154.0 221:494.0 222:331.0 223:139.0 224:65.0 225:52.0 226:139.0 228:142.0 229:5.0 230:674.0 231:271.0 232:431.0 234:73.0 235:7.0 236:154.0 237:484.0 238:156.0 239:41.0 241:7.0 242:12.0 244:81.0 246:3528.0 247:734.0 248:332.0 249:37.0 250:7.0 252:51.0 254:11.0 256:13.0 264:45.0 268:57.0 273:3.0 275:67.0 276:215.0 278:14.0 279:44.0 281:6.0 283:102.0 288:175.0 289:6.0 294:65.0 295:66.0 297:31.0 299:116.0 300:61.0 302:34.0 303:76.0 304:15710.0 305:4628.0 306:2240.0 307:385.0 308:148.0 314:97.0 318:5.0 323:19.0 325:31.0 326:4.0 341:50.0 342:25.0 343:26.0 345:2.0 351:61.0 352:28.0 355:53.0 371:319.0 372:88.0 394:11.0 449:2.0 454:8.0 475:13.0 483:13.0 487:14.0 3-phosphoglycerate 610734 227 1667 C00597 724 OSJPPGNTCRNQQC-UHFFFAOYSA-N 85:3431.0 86:914.0 87:3880.0 88:915.0 89:5026.0 90:691.0 91:1326.0 92:1132.0 93:2666.0 94:226.0 95:1037.0 96:384.0 97:379.0 98:1535.0 99:3192.0 100:1292.0 101:64790.0 102:7687.0 103:9445.0 104:1320.0 105:3744.0 106:1380.0 107:1485.0 108:512.0 109:573.0 110:30.0 111:263.0 112:119.0 113:943.0 114:479.0 115:8290.0 116:19606.0 117:11090.0 118:1967.0 119:6002.0 120:1081.0 121:3497.0 122:403.0 123:1251.0 124:178.0 125:236.0 126:73.0 127:41.0 128:291.0 129:3967.0 130:558.0 131:12951.0 132:2494.0 133:54262.0 134:7576.0 135:16069.0 136:1794.0 137:5544.0 138:687.0 139:701.0 140:123.0 141:230.0 142:538.0 143:24022.0 144:3549.0 145:3505.0 146:471.0 147:146921.0 148:23210.0 149:14851.0 150:1545.0 151:5411.0 152:651.0 153:1612.0 154:389.0 155:421.0 156:516.0 157:411.0 158:116.0 159:668.0 160:122.0 161:1066.0 162:176.0 163:1771.0 164:307.0 165:1867.0 166:382.0 167:1721.0 168:341.0 169:377.0 170:476.0 171:370.0 172:134.0 173:407.0 174:160.0 175:943.0 176:281.0 177:1666.0 178:406.0 179:2193.0 180:473.0 181:8252.0 182:1278.0 183:3628.0 184:506.0 185:509.0 186:32.0 187:153.0 188:122.0 189:11544.0 190:2388.0 191:9366.0 192:2062.0 193:10222.0 194:1993.0 195:9106.0 196:1768.0 197:3451.0 198:897.0 199:566.0 200:160.0 201:400.0 202:122.0 203:462.0 204:567.0 205:2240.0 206:516.0 207:18348.0 208:3898.0 209:3507.0 210:1170.0 211:73744.0 212:11992.0 213:6866.0 214:1244.0 215:978.0 216:520.0 217:39956.0 218:7967.0 219:4240.0 220:780.0 221:1394.0 222:480.0 223:553.0 224:262.0 225:12456.0 226:2994.0 227:68254.0 228:11058.0 229:5812.0 230:759.0 231:1114.0 232:298.0 233:818.0 234:286.0 235:21.0 236:38.0 237:261.0 238:63.0 239:247.0 240:126.0 241:907.0 242:396.0 243:2965.0 244:665.0 245:163.0 246:29.0 247:29.0 249:118.0 250:7.0 251:144.0 252:72.0 253:3314.0 254:757.0 255:1966.0 256:515.0 257:332.0 258:140.0 259:4.0 260:44.0 261:16.0 263:53.0 264:1.0 265:79.0 266:2.0 267:665.0 268:540.0 269:2615.0 270:671.0 271:750.0 272:145.0 273:80.0 274:39.0 275:3.0 276:43.0 277:6.0 278:7.0 279:22.0 280:32.0 281:92.0 282:32.0 283:2780.0 284:913.0 285:7450.0 286:1867.0 287:1127.0 288:187.0 289:144.0 290:52.0 291:30.0 292:96.0 293:36.0 294:47.0 295:223.0 296:88.0 297:221.0 298:1928.0 299:85234.0 300:22753.0 301:12522.0 302:2472.0 303:698.0 304:113.0 305:166.0 306:102.0 307:244.0 308:129.0 309:164.0 310:92.0 311:215.0 312:146.0 313:1205.0 314:1002.0 315:28977.0 316:7722.0 317:5227.0 318:1037.0 319:461.0 320:92.0 321:88.0 322:21.0 323:39.0 324:13.0 325:35.0 327:679.0 328:1170.0 329:511.0 330:209.0 331:49.0 332:39.0 333:47.0 334:45.0 335:17.0 336:42.0 337:40.0 338:4.0 339:6.0 340:111.0 341:7475.0 342:2619.0 343:1349.0 344:347.0 345:92.0 346:45.0 347:57.0 348:55.0 349:92.0 350:77.0 351:112.0 352:53.0 353:79.0 354:16.0 355:159.0 356:1163.0 357:45421.0 358:13394.0 359:6958.0 360:1429.0 361:514.0 362:38.0 363:70.0 364:35.0 365:33.0 366:24.0 368:26.0 369:1531.0 370:419.0 371:772.0 372:310.0 373:1150.0 374:470.0 375:244.0 376:94.0 377:44.0 378:97.0 379:40.0 380:31.0 381:48.0 382:16.0 383:75.0 384:171.0 385:121.0 386:1147.0 387:20424.0 388:7548.0 389:6077.0 390:1689.0 391:758.0 392:115.0 393:110.0 394:85.0 395:43.0 396:27.0 399:20.0 401:26.0 404:43.0 406:15.0 407:2.0 408:2.0 409:61.0 410:33.0 411:50.0 412:29.0 413:38.0 414:58.0 415:1391.0 416:599.0 417:279.0 418:57.0 419:17.0 424:26.0 425:44.0 426:41.0 427:47.0 428:20.0 429:68.0 430:69.0 431:1629.0 432:592.0 433:288.0 434:37.0 441:6.0 443:8.0 444:81.0 445:20.0 447:2.0 453:9.0 456:4.0 458:555.0 459:9535.0 460:3690.0 461:2087.0 462:484.0 463:153.0 464:20.0 475:3.0 477:9.0 481:9.0 485:5.0 491:5.0 496:10.0 499:13.0 3-hydroxy-3-methylglutaric acid 521554 247 32000 C03761 1662 NPOAOTPXWNWTSH-UHFFFAOYSA-N 85:626.0 88:16.0 99:275.0 100:730.0 101:73.0 102:61.0 103:177.0 105:4.0 109:1920.0 110:105.0 111:74.0 112:83.0 113:58.0 114:82.0 115:2396.0 116:497.0 117:648.0 119:126.0 122:1.0 128:36.0 129:150.0 131:335.0 133:955.0 134:20.0 135:5.0 140:38.0 141:84.0 142:47.0 144:16.0 147:3623.0 148:545.0 149:525.0 150:59.0 151:23.0 157:174.0 159:95.0 163:168.0 164:7.0 170:7.0 171:247.0 172:45.0 183:513.0 184:30.0 188:42.0 189:270.0 190:5.0 191:84.0 198:37.0 199:1241.0 200:148.0 201:103.0 203:410.0 204:193.0 205:99.0 215:59.0 216:5.0 217:15.0 224:8.0 226:10.0 229:24.0 231:992.0 232:174.0 233:35.0 241:16.0 244:29.0 246:14.0 247:1252.0 248:237.0 249:61.0 257:5.0 273:715.0 274:125.0 275:59.0 292:6.0 307:46.0 329:74.0 330:39.0 344:1.0 363:250.0 364:109.0 399:2.0 467:1.0 3-aminoisobutyric acid 455267 248 68084 C05145 64956 QCHPKSFMDHPSNR-UHFFFAOYSA-N 86:338518.0 87:46881.0 88:16592.0 99:1719.0 100:184623.0 101:23299.0 102:35160.0 103:16116.0 104:4899.0 113:5017.0 114:8548.0 115:3909.0 116:23405.0 117:18916.0 118:5795.0 119:6263.0 120:431.0 122:605.0 130:36886.0 131:26230.0 132:14131.0 133:54171.0 134:10324.0 135:989.0 136:144.0 144:5214.0 146:15280.0 147:92433.0 148:14500.0 149:6149.0 150:1268.0 157:1090.0 158:5311.0 160:11439.0 162:1053.0 172:3624.0 174:610612.0 175:129068.0 176:58658.0 177:8901.0 178:1297.0 185:2747.0 186:1596.0 187:4261.0 188:9841.0 189:3917.0 190:1925.0 201:757.0 202:932.0 216:1057.0 219:775.0 223:27.0 235:73.0 246:1054.0 247:980.0 248:31063.0 249:12080.0 250:5445.0 251:1093.0 259:949.0 260:390.0 261:203.0 262:235.0 263:157.0 264:89.0 265:73.0 266:56.0 274:429.0 275:28579.0 276:22153.0 277:9906.0 278:2574.0 279:520.0 280:138.0 286:46.0 287:30.0 288:119.0 289:104.0 290:254.0 291:139.0 302:110.0 303:55.0 304:603.0 305:273.0 306:206.0 310:11.0 328:15.0 333:23.0 335:16.0 336:8.0 337:22.0 338:6.0 343:10.0 347:33.0 350:7.0 352:34.0 353:22.0 354:31.0 358:19.0 363:14.0 364:12.0 367:1.0 368:24.0 369:9.0 370:7.0 371:29.0 372:27.0 373:18.0 374:23.0 378:23.0 379:26.0 380:34.0 381:37.0 382:13.0 384:28.0 388:4.0 392:28.0 399:5.0 400:8.0 401:19.0 402:15.0 403:20.0 405:27.0 408:20.0 410:23.0 411:22.0 412:22.0 413:25.0 418:23.0 420:29.0 421:31.0 422:8.0 423:18.0 424:15.0 426:21.0 427:27.0 428:32.0 429:35.0 430:14.0 432:23.0 435:25.0 438:26.0 439:29.0 442:19.0 443:36.0 444:3.0 445:26.0 446:14.0 448:25.0 451:32.0 452:24.0 453:19.0 454:18.0 456:14.0 457:30.0 458:25.0 459:1.0 460:19.0 461:18.0 464:31.0 465:21.0 466:9.0 468:19.0 470:26.0 471:17.0 472:27.0 473:27.0 474:19.0 475:29.0 476:20.0 477:24.0 480:22.0 482:28.0 483:23.0 484:21.0 485:26.0 487:23.0 488:18.0 489:33.0 492:24.0 495:18.0 496:16.0 497:18.0 498:18.0 499:18.0 500:22.0 2-methylglyceric acid NIST 372491 219 1755 560781 DGADNPLBVRLJGD-UHFFFAOYSA-N 85:468.0 86:410.0 90:4.0 99:95.0 100:150.0 101:334.0 102:650.0 103:1303.0 104:117.0 107:177.0 110:383.0 113:27.0 114:5.0 115:583.0 116:784.0 117:203.0 118:152.0 119:88.0 120:1.0 126:1.0 129:3186.0 130:835.0 131:2686.0 132:167.0 133:2046.0 134:488.0 135:105.0 136:18.0 143:101.0 144:86.0 146:77.0 147:6607.0 148:872.0 149:1136.0 150:138.0 151:64.0 155:31.0 159:17.0 160:27.0 163:820.0 164:106.0 168:193.0 172:83.0 173:15.0 174:472.0 175:46.0 177:56.0 178:2.0 180:38.0 181:25.0 183:35.0 185:35.0 189:767.0 190:119.0 191:119.0 193:43.0 195:2.0 197:13.0 202:1.0 203:1270.0 204:229.0 205:257.0 211:89.0 213:2.0 215:5.0 219:3201.0 220:654.0 221:282.0 222:33.0 231:228.0 233:876.0 234:117.0 235:25.0 241:18.0 248:23.0 268:1.0 276:4.0 289:1.0 293:50.0 299:47.0 300:97.0 301:30.0 306:181.0 307:67.0 308:1.0 316:22.0 321:106.0 322:26.0 325:4.0 365:3.0 372:43.0 373:100.0 375:13.0 385:28.0 410:10.0 423:1.0 450:5.0 451:11.0 454:2.0 456:17.0 472:26.0 475:2.0 2-hydroxyglutaric acid 506306 247 2000 C02630 43 HWXBTNAVRSUOJR-UHFFFAOYSA-N 85:987.0 86:115.0 99:30.0 101:119.0 103:121.0 105:91.0 115:9.0 116:84.0 117:39.0 129:3826.0 130:487.0 131:370.0 132:6.0 133:412.0 134:38.0 146:11.0 147:1685.0 148:252.0 149:537.0 150:24.0 157:1113.0 158:97.0 159:129.0 163:13.0 172:4.0 184:12.0 203:612.0 204:140.0 217:9.0 218:20.0 231:219.0 247:1048.0 248:174.0 249:17.0 349:124.0 350:3.0 354:11.0 477:11.0 479:1.0 2,5-dihydroxypyrazine NIST 397526 241 2254 23368901 USHRADXTTYICIJ-UHFFFAOYSA-N 85:168.0 86:172.0 87:115.0 93:14.0 97:710.0 98:27.0 100:66.0 108:4.0 109:15.0 111:179.0 113:419.0 114:172.0 115:562.0 127:101.0 128:126.0 129:169.0 130:13.0 140:38.0 144:10.0 145:499.0 146:11.0 167:155.0 168:17.0 172:5.0 174:1.0 177:4.0 182:157.0 183:31.0 197:1.0 211:11.0 213:6.0 215:3.0 241:1811.0 242:397.0 243:132.0 255:138.0 256:387.0 257:73.0 258:12.0 302:5.0 311:2.0 328:1.0 337:1.0 395:8.0 406:4.0 455:3.0 465:4.0 METABOLITES_END #END