#METABOLOMICS WORKBENCH kpaglia_20200924_113124 DATATRACK_ID:2180 STUDY_ID:ST001495 ANALYSIS_ID:AN002478 PROJECT_ID:PR001013 VERSION 1 CREATED_ON October 1, 2020, 11:47 am #PROJECT PR:PROJECT_TITLE Effects of Synbiotic Administration on Fecal Microbiome and Metabolomic Profiles PR:PROJECT_TITLE of Dogs receiving Antibiotics PR:PROJECT_TYPE Double-blind randomized controlled trial PR:PROJECT_SUMMARY The purpose of this study was to compare the fecal microbiome and metabolome of PR:PROJECT_SUMMARY dogs administered enrofloxacin and metronidazole, followed by either a placebo PR:PROJECT_SUMMARY or a bacterial/yeast synbiotic combination, for 21 days with reevaluation 8 PR:PROJECT_SUMMARY weeks after treatment. Fecal samples were collected on days 5-7 (baseline), PR:PROJECT_SUMMARY 26-28, and 82-84. The fecal microbiome was analyzed by qPCR and sequencing of PR:PROJECT_SUMMARY 16S rRNA genes; time-of-flight mass spectrometry was used to determine PR:PROJECT_SUMMARY metabolomic profiles. Split plot repeated measures ANOVAs were used to compare PR:PROJECT_SUMMARY results between treatment groups. P < 0.05 was considered significant, with PR:PROJECT_SUMMARY Benjamini & Hochberg’s False Discovery Rate used to adjust for multiple PR:PROJECT_SUMMARY comparisons. Alpha diversity metrics differed significantly over time in both PR:PROJECT_SUMMARY treatment groups, with incomplete recovery by days 82-84. Beta diversity and the PR:PROJECT_SUMMARY dysbiosis index differed significantly over time and between treatment groups, PR:PROJECT_SUMMARY with incomplete recovery at days 82-84 for dogs in the placebo group. PR:PROJECT_SUMMARY Significant group-by-time interactions were noted for 15 genera, including PR:PROJECT_SUMMARY Adlercreutzia, Bifidobacterium, Slackia, Turicibacter, Clostridium, PR:PROJECT_SUMMARY [Ruminococcus], Erysipelotrichaceae_g_, [Eubacterium], and PR:PROJECT_SUMMARY Succinivibrionaceae_g_. Group and time effects were present for six genera, PR:PROJECT_SUMMARY including Collinsella, Ruminococcaceae_g_, and Prevotella. Metabolite profiles PR:PROJECT_SUMMARY differed significantly by group-by-time, group, and time for 28, 20, and 192 PR:PROJECT_SUMMARY metabolites, respectively. These included short-chain fatty acid, bile acid, PR:PROJECT_SUMMARY tryptophan, sphingolipid, benzoic acid, and cinnaminic acid metabolites, as well PR:PROJECT_SUMMARY as fucose and ethanolamine. Changes in many taxa and metabolites persisted PR:PROJECT_SUMMARY through days 82-84. PR:INSTITUTE University of Tennessee PR:DEPARTMENT College of Veterinary Medicine PR:LABORATORY Small Animal Clinical Sciences PR:LAST_NAME Whittemore PR:FIRST_NAME Jacqueline PR:ADDRESS 2407 River Drive, Knoxville TN 37996 PR:EMAIL jwhittemore@utk.edu PR:PHONE 865-974-8387 PR:FUNDING_SOURCE Nutramax Laboratories Veterinary Sciences, Inc., Lancaster, SC #STUDY ST:STUDY_TITLE Effects of Synbiotic Administration on Fecal Microbiome and Metabolomic Profiles ST:STUDY_TITLE of Dogs receiving Antibiotics ST:STUDY_TYPE untargeted metabolomics ST:STUDY_SUMMARY Effect of antibiotics on fecal microbiome and metabolome ST:INSTITUTE University of California, Davis ST:DEPARTMENT College of Biological Sciences ST:LABORATORY West Coast Metabolomics Center ST:LAST_NAME Paglia ST:FIRST_NAME Kelly ST:ADDRESS 451 Health Sciences Drive, Room 1313 ST:EMAIL kpaglia@ucdavis.edu ST:PHONE 5307528129 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Canis lupus familiaris SU:TAXONOMY_ID 9615 #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 - Bi_1_023 Treatment:Placebo RAW_FILE_NAME=180628aJKsa01_1.cdf SUBJECT_SAMPLE_FACTORS - Bi_2_047 Treatment:Placebo RAW_FILE_NAME=180628aJKsa02_1.cdf SUBJECT_SAMPLE_FACTORS - Bi_3_071 Treatment:Placebo RAW_FILE_NAME=180628aJKsa03_1.cdf SUBJECT_SAMPLE_FACTORS - Ca_1_016 Treatment:Placebo RAW_FILE_NAME=180628aJKsa04_1.cdf SUBJECT_SAMPLE_FACTORS - Ca_2_040 Treatment:Placebo RAW_FILE_NAME=180628aJKsa05_1.cdf SUBJECT_SAMPLE_FACTORS - Ca_3_064 Treatment:Placebo RAW_FILE_NAME=180628aJKsa06_1.cdf SUBJECT_SAMPLE_FACTORS - Cu_1_008 Treatment:Placebo RAW_FILE_NAME=180628aJKsa07_1.cdf SUBJECT_SAMPLE_FACTORS - Cu_2_032 Treatment:Placebo RAW_FILE_NAME=180628aJKsa08_1.cdf SUBJECT_SAMPLE_FACTORS - Cu_3_056 Treatment:Placebo RAW_FILE_NAME=180628aJKsa09_1.cdf SUBJECT_SAMPLE_FACTORS - Gu_1_012 Treatment:Placebo RAW_FILE_NAME=180628aJKsa10_1.cdf SUBJECT_SAMPLE_FACTORS - Gu_2_036 Treatment:Placebo RAW_FILE_NAME=180628aJKsa11_1.cdf SUBJECT_SAMPLE_FACTORS - Gu_3_060 Treatment:Placebo RAW_FILE_NAME=180628aJKsa12_1.cdf SUBJECT_SAMPLE_FACTORS - Ji_1_010 Treatment:Placebo RAW_FILE_NAME=180628aJKsa13_1.cdf SUBJECT_SAMPLE_FACTORS - Ji_2_034 Treatment:Placebo RAW_FILE_NAME=180628aJKsa14_1.cdf SUBJECT_SAMPLE_FACTORS - Ji_3_058 Treatment:Placebo RAW_FILE_NAME=180628aJKsa15_1.cdf SUBJECT_SAMPLE_FACTORS - Ki_1_019 Treatment:Placebo RAW_FILE_NAME=180628aJKsa16_1.cdf SUBJECT_SAMPLE_FACTORS - Ki_2_043 Treatment:Placebo RAW_FILE_NAME=180628aJKsa17_1.cdf SUBJECT_SAMPLE_FACTORS - Ki_3_067 Treatment:Placebo RAW_FILE_NAME=180628aJKsa18_1.cdf SUBJECT_SAMPLE_FACTORS - Lu_1_007 Treatment:Placebo RAW_FILE_NAME=180628aJKsa19_1.cdf SUBJECT_SAMPLE_FACTORS - Lu_2_031 Treatment:Placebo RAW_FILE_NAME=180628aJKsa20_1.cdf SUBJECT_SAMPLE_FACTORS - Lu_3_055 Treatment:Placebo RAW_FILE_NAME=180628aJKsa21_1.cdf SUBJECT_SAMPLE_FACTORS - Ra_1_005 Treatment:Placebo RAW_FILE_NAME=180628aJKsa22_1.cdf SUBJECT_SAMPLE_FACTORS - Ra_2_029 Treatment:Placebo RAW_FILE_NAME=180628aJKsa23_1.cdf SUBJECT_SAMPLE_FACTORS - Ra_3_053 Treatment:Placebo RAW_FILE_NAME=180628aJKsa24_1.cdf SUBJECT_SAMPLE_FACTORS - Re_1_006 Treatment:Placebo RAW_FILE_NAME=180628aJKsa25_1.cdf SUBJECT_SAMPLE_FACTORS - Re_2_030 Treatment:Placebo RAW_FILE_NAME=180628aJKsa26_1.cdf SUBJECT_SAMPLE_FACTORS - Re_3_054 Treatment:Placebo RAW_FILE_NAME=180628aJKsa27_1.cdf SUBJECT_SAMPLE_FACTORS - Sar_1_011 Treatment:Placebo RAW_FILE_NAME=180628aJKsa28_1.cdf SUBJECT_SAMPLE_FACTORS - Sar_2_035 Treatment:Placebo RAW_FILE_NAME=180628aJKsa29_1.cdf SUBJECT_SAMPLE_FACTORS - Sar_3_059 Treatment:Placebo RAW_FILE_NAME=180628aJKsa30_1.cdf SUBJECT_SAMPLE_FACTORS - Sy_1_003 Treatment:Placebo RAW_FILE_NAME=180628aJKsa31_1.cdf SUBJECT_SAMPLE_FACTORS - Sy_2_027 Treatment:Placebo RAW_FILE_NAME=180628aJKsa32_1.cdf SUBJECT_SAMPLE_FACTORS - Sy_3_051 Treatment:Placebo RAW_FILE_NAME=180628aJKsa33_1.cdf SUBJECT_SAMPLE_FACTORS - Ty_1_014 Treatment:Placebo RAW_FILE_NAME=180628aJKsa34_1.cdf SUBJECT_SAMPLE_FACTORS - Ty_2_038 Treatment:Placebo RAW_FILE_NAME=180628aJKsa35_1.cdf SUBJECT_SAMPLE_FACTORS - Ty_3_062 Treatment:Placebo RAW_FILE_NAME=180628aJKsa36_1.cdf SUBJECT_SAMPLE_FACTORS - Al_1_013 Treatment:Synbiotic RAW_FILE_NAME=180628aJKsa37_1.cdf SUBJECT_SAMPLE_FACTORS - Al_2_037 Treatment:Synbiotic RAW_FILE_NAME=180628aJKsa38_1.cdf SUBJECT_SAMPLE_FACTORS - Al_3_061 Treatment:Synbiotic RAW_FILE_NAME=180628aJKsa39_1.cdf SUBJECT_SAMPLE_FACTORS - Bo_1_017 Treatment:Synbiotic RAW_FILE_NAME=180628aJKsa40_1.cdf SUBJECT_SAMPLE_FACTORS - Bo_2_041 Treatment:Synbiotic RAW_FILE_NAME=180628aJKsa41_1.cdf SUBJECT_SAMPLE_FACTORS - Bo_3_065 Treatment:Synbiotic RAW_FILE_NAME=180628aJKsa42_1.cdf SUBJECT_SAMPLE_FACTORS - Fr_1_022 Treatment:Synbiotic RAW_FILE_NAME=180628aJKsa43_1.cdf SUBJECT_SAMPLE_FACTORS - Fr_2_046 Treatment:Synbiotic RAW_FILE_NAME=180628aJKsa44_1.cdf SUBJECT_SAMPLE_FACTORS - Fr_3_070 Treatment:Synbiotic RAW_FILE_NAME=180628aJKsa45_1.cdf SUBJECT_SAMPLE_FACTORS - Gi_1_015 Treatment:Synbiotic RAW_FILE_NAME=180628aJKsa46_1.cdf SUBJECT_SAMPLE_FACTORS - Gi_2_039 Treatment:Synbiotic RAW_FILE_NAME=180628aJKsa47_1.cdf SUBJECT_SAMPLE_FACTORS - Gi_3_063 Treatment:Synbiotic RAW_FILE_NAME=180628aJKsa48_1.cdf SUBJECT_SAMPLE_FACTORS - Go_1_001 Treatment:Synbiotic RAW_FILE_NAME=180628aJKsa49_1.cdf SUBJECT_SAMPLE_FACTORS - Go_2_025 Treatment:Synbiotic RAW_FILE_NAME=180628aJKsa50_1.cdf SUBJECT_SAMPLE_FACTORS - Go_3_049 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa01_1.cdf SUBJECT_SAMPLE_FACTORS - Ja_1_024 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa02_1.cdf SUBJECT_SAMPLE_FACTORS - Ja_2_048 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa03_1.cdf SUBJECT_SAMPLE_FACTORS - Ja_3_072 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa04_1.cdf SUBJECT_SAMPLE_FACTORS - Ma_1_002 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa05_1.cdf SUBJECT_SAMPLE_FACTORS - Ma_2_026 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa06_1.cdf SUBJECT_SAMPLE_FACTORS - Ma_3_050 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa07_1.cdf SUBJECT_SAMPLE_FACTORS - Pa_1_009 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa08_1.cdf SUBJECT_SAMPLE_FACTORS - Pa_2_033 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa09_1.cdf SUBJECT_SAMPLE_FACTORS - Pa_3_057 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa10_1.cdf SUBJECT_SAMPLE_FACTORS - Po_1_018 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa11_1.cdf SUBJECT_SAMPLE_FACTORS - Po_2_042 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa12_1.cdf SUBJECT_SAMPLE_FACTORS - Po_3_066 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa13_1.cdf SUBJECT_SAMPLE_FACTORS - Ro_1_004 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa14_1.cdf SUBJECT_SAMPLE_FACTORS - Ro_2_028 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa15_1.cdf SUBJECT_SAMPLE_FACTORS - Ro_3_052 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa16_1.cdf SUBJECT_SAMPLE_FACTORS - Sak_1_021 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa17_1.cdf SUBJECT_SAMPLE_FACTORS - Sak_2_045 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa18_1.cdf SUBJECT_SAMPLE_FACTORS - Sak_3_069 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa19_1.cdf SUBJECT_SAMPLE_FACTORS - To_1_020 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa20_1.cdf SUBJECT_SAMPLE_FACTORS - To_2_044 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa21_1.cdf SUBJECT_SAMPLE_FACTORS - To_3_068 Treatment:Synbiotic RAW_FILE_NAME=180629aJKsa22_1.cdf #COLLECTION CO:COLLECTION_SUMMARY Lyophilized feces CO:SAMPLE_TYPE feces #TREATMENT TR:TREATMENT_SUMMARY 2, 36, Synbiotic, Placebo #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Dog, Feces, 72, 10-30 mg, Lyophilized feces #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Primary metabolism by GCTOF CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME LECO Pegasus IV GC-time of flight mass spectrometers CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus IV TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS A Leco Pegasus IV time of flight mass spectrometer is controlled by the Leco MS:MS_COMMENTS ChromaTOF software vs. 2.32 (St. Joseph, MI). The transfer line temperature MS:MS_COMMENTS between gas chromatograph and mass spectrometer is set to 280°C. Electron MS:MS_COMMENTS impact ionization at 70V is employed with an ion source temperature of 250°C. MS:MS_COMMENTS Acquisition rate is 17 spectra/second, with a scan mass range of 85-500 Da. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized peak height MS_METABOLITE_DATA_START Samples Bi_1_023 Bi_2_047 Bi_3_071 Ca_1_016 Ca_2_040 Ca_3_064 Cu_1_008 Cu_2_032 Cu_3_056 Gu_1_012 Gu_2_036 Gu_3_060 Ji_1_010 Ji_2_034 Ji_3_058 Ki_1_019 Ki_2_043 Ki_3_067 Lu_1_007 Lu_2_031 Lu_3_055 Ra_1_005 Ra_2_029 Ra_3_053 Re_1_006 Re_2_030 Re_3_054 Sar_1_011 Sar_2_035 Sar_3_059 Sy_1_003 Sy_2_027 Sy_3_051 Ty_1_014 Ty_2_038 Ty_3_062 Al_1_013 Al_2_037 Al_3_061 Bo_1_017 Bo_2_041 Bo_3_065 Fr_1_022 Fr_2_046 Fr_3_070 Gi_1_015 Gi_2_039 Gi_3_063 Go_1_001 Go_2_025 Go_3_049 Ja_1_024 Ja_2_048 Ja_3_072 Ma_1_002 Ma_2_026 Ma_3_050 Pa_1_009 Pa_2_033 Pa_3_057 Po_1_018 Po_2_042 Po_3_066 Ro_1_004 Ro_2_028 Ro_3_052 Sak_1_021 Sak_2_045 Sak_3_069 To_1_020 To_2_044 To_3_068 Factors Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Placebo Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic Treatment:Synbiotic xylulose NIST 5214 404 26124 6002 416 4770 5206 1503 7447 6354 383 2175 9595 370 3031 1921 2460 732 12519 1191 4859 1846 4034 5144 2407 827 6675 4246 498 6302 10045 921 4840 6202 641 4043 3135 287 12980 7156 360 4395 7373 394 10081 2617 882 4094 1569 1162 3585 2122 2901 5008 9975 291 3253 8626 851 4970 6801 3330 14263 7096 565 322 3130 364 9133 2460 718 26414 xylose 113491 7590 580529 263601 10193 210772 199495 48077 265815 232617 9172 140916 229940 7405 81780 66639 72228 113174 360060 130416 99328 104411 151201 205795 231751 13899 261484 203980 27779 206325 364529 31824 216250 319140 24380 268223 87104 7596 327393 323835 1119 284644 208026 10083 179534 145284 134572 152735 66841 15227 238011 106368 45820 117629 313470 4625 109442 451006 26834 156806 162564 61763 388167 250361 7358 108384 163274 3295 214985 89241 24045 651555 xylitol 627 1814 919 933 271 1548 331 3970 548 687 1168 566 1152 7764 582 375 315 1441 712 473 366 1234 269 446 718 2889 612 1169 1665 733 1426 1526 936 1299 1254 789 1389 2309 720 597 2836 1224 320 2308 1210 566 2882 489 737 2771 850 814 8855 742 736 897 1431 1567 4299 491 774 1250 1192 970 732 1185 823 4037 842 519 6795 966 xanthosine 366 50 1004 223 98 132 553 107 694 204 47 138 2836 95 173 215 189 182 1466 158 234 1221 641 210 1557 135 187 494 79 263 480 116 195 267 84 60 1146 76 467 1405 102 518 226 81 1130 290 120 433 648 120 543 2233 123 625 331 90 593 1057 89 281 774 104 1597 1228 86 1147 302 90 493 670 102 1112 xanthine 34411 12669 40345 34983 6638 16101 47375 7509 38932 42819 5697 23486 45675 4689 26860 10094 1827 30236 43762 22860 43776 38104 33086 35114 39953 5909 33907 48292 10772 35497 66584 14901 34329 62348 19144 31362 43355 4558 39121 54865 9719 34577 26520 6233 53263 69856 7083 40054 34061 7926 34764 46467 9625 20143 52869 5578 20658 33017 18101 29789 44327 13161 64018 56054 6854 9927 40485 53558 43486 27891 16765 55542 vanillic acid 326 1923 7199 1558 2130 2031 555 3601 1359 1283 3295 1157 1075 3611 2162 12195 3824 5614 694 586 649 914 876 627 733 2267 1852 625 1979 2292 640 451 605 901 554 1156 1535 1772 1860 11076 2312 1725 1505 2958 878 623 3345 458 688 2488 1532 954 3067 2475 504 2460 1530 859 2007 3217 880 3350 828 837 1577 2444 744 1748 747 10059 3727 7575 valine 249980 531457 465093 400987 521913 504784 339064 444020 284398 309003 477954 602037 220443 358293 407670 384603 218975 602458 253741 790911 488616 332764 937706 633644 188238 339446 462414 276891 494942 189841 377024 871132 508046 207516 639289 555458 645178 407430 754861 321830 452652 263719 369296 354648 498156 344415 323974 518396 415824 327399 501520 344086 341129 531251 450575 553197 297242 87249 454274 416591 329598 260008 360032 584087 538873 152157 211002 849062 370097 292261 554287 248179 urocanic acid 1053 276 1987 930 1023 598 1247 263 1773 1590 1046 3396 1741 986 1406 965 403 2244 1140 935 1349 2876 1270 1130 1793 3379 2181 733 1019 1366 1377 1274 970 805 1296 1574 3699 875 1777 1793 727 1967 1869 741 801 3012 1407 1526 2018 982 1844 2351 420 2243 1422 2227 2390 874 2808 1625 869 1395 2174 2186 436 2339 2797 2420 1220 2460 1114 1950 uridine 779 426 4056 1250 791 689 1359 941 2589 1601 613 836 5319 587 1317 5087 1571 1291 3407 1380 1234 3723 3758 917 6617 693 1089 2244 775 1208 2015 1282 1013 1817 1429 614 17296 923 8240 5674 676 7030 1630 552 3156 1761 850 3272 1544 944 2301 4761 1473 5549 2317 520 4515 5660 1126 1110 1511 1092 4989 5654 722 10101 1701 1085 1182 1830 870 4861 uric acid 8587 4061 1699 7469 518 5534 7013 578 5570 1093 154 2199 5379 2419 9277 304 1040 1849 8102 3464 11705 6021 4664 6690 7661 5099 9560 8066 2584 14503 7446 12288 7247 5617 5359 6284 11885 6099 3624 2827 4246 2008 653 2322 4439 16664 383 5994 5013 2111 7175 6844 569 1401 15016 724 3445 2657 150 12261 3367 669 8391 8700 821 1048 1958 3301 10323 4296 2895 2705 uracil 98477 19882 126661 107119 19321 58191 166886 23944 137786 242866 20753 155664 149234 14976 64654 27316 22387 125479 146390 65687 116776 121445 85914 97800 152319 19451 83017 190930 23059 107047 206679 53281 96418 212820 58876 90178 128816 17319 94701 169808 13905 161422 87295 15500 205209 268630 24611 128071 145357 24492 163386 150131 26608 79713 231052 13337 88540 314153 43226 95370 143039 22677 260607 195457 16271 111374 188458 24702 159677 133539 17324 211907 UDP-glucuronic acid 1304 13626 2100 1354 1757 963 2138 2153 1518 2708 560 744 2434 2251 3959 2715 5405 4203 2770 843 4917 1956 1299 2828 1887 4252 1362 1674 4912 3783 1494 668 5569 3411 753 1927 2337 2060 1742 2349 4772 1087 1525 8278 1017 6500 1310 886 1525 5586 1831 2164 1685 2005 2536 1447 1774 2801 630 2098 1499 813 1950 1607 4946 2565 2116 460 1872 1388 6826 1148 tyrosol 2762 3609 1637 1631 5021 864 2126 10507 1728 3313 9041 2335 1931 10473 705 1557 6438 1581 1916 2479 768 7211 4681 1130 1822 2265 1341 1760 3021 5362 1576 3070 1027 1582 2866 1031 1954 5008 997 3860 10589 1108 2170 7150 2524 2147 1552 1629 3211 4138 3129 5053 10748 1980 2604 7531 1580 1571 12213 1285 2486 1200 2419 2724 3264 1185 2308 1202 2662 2583 14591 1725 tyrosine 57993 112369 364962 138245 77132 119609 76749 76937 168806 135591 73062 205657 95830 38036 155011 118870 64597 80724 94936 70733 178820 139073 158840 246694 81821 55680 234740 104866 41866 99195 148579 113506 205097 125803 81173 225577 226568 113318 285476 217337 79714 82223 132982 52300 47404 132772 93378 108942 53707 59487 140800 113498 73553 97624 143394 106467 132797 77941 181230 129324 60821 94180 139061 207256 53942 161591 96666 51338 53054 218199 73773 261626 tyramine 62588 391771 88766 119206 322038 97832 203879 465802 133897 217966 644076 146195 158386 650806 157400 366867 285177 591757 81324 710593 14855 798913 314611 46000 75803 434265 27258 44639 273758 95257 150149 603128 160213 144932 633955 21962 287769 287037 81658 296944 222062 515935 348950 579768 430440 39089 387586 548039 702169 429985 490034 739225 316856 1045046 159618 344927 90263 6229 420131 95753 227211 303271 387329 220372 512123 419288 104315 866039 320097 427819 336444 119154 tryptophan 15983 98842 138909 115064 99160 84193 22156 83987 68305 142360 21844 111007 56342 108440 49711 201725 85069 139663 22450 62355 32808 108395 54070 59178 30456 102672 83628 27264 170273 72081 35564 122711 47971 26915 166835 65080 78462 92307 113334 62990 104994 93143 149493 108429 48599 32747 51120 105890 81686 86184 65104 38917 55337 128368 40964 87474 90977 16338 133855 75496 29055 54338 95811 65891 88193 284375 27017 60156 31515 83084 90573 114329 trehalose 39653 4196 964 949 15531 1579 818 10660 4045 585 424 794 2825 2367 355 1676 1585 308 1069 546 1446 297 4274 505 794 15841 4849 267 3345 2215 2374 1473 3146 673 1279 685 469 24151 484 1411 17618 1899 698 71976 470 33179 53419 289 2728 41388 5888 5253 67966 752 485 11915 555 2246 9704 766 1068 949 612 2399 51101 4395 773 8188 389 1515 50321 486 trans-4-hydroxyproline 7954 29372 18693 14095 12876 18992 12919 22459 10814 5163 21854 6362 13980 12417 6826 30512 21791 18530 7554 8613 8244 9687 17885 10532 10257 12604 11414 9801 6879 22934 12026 16397 7539 8189 11014 12519 22014 24097 21617 26266 23935 15488 14726 13032 19071 6857 20089 9755 14832 15712 13723 14413 22303 12084 10545 24575 8242 14444 19449 11534 24415 16981 10955 11785 25086 13450 10800 15996 12046 10112 34354 14106 tocopherol gamma- 378 2898 1764 3459 1964 2290 4791 1803 3554 4249 2439 2493 3893 4039 3537 3632 2627 1659 5739 3158 5439 3932 2684 3569 5758 3328 3433 4583 1594 3989 5476 1848 3104 6599 1538 2651 2361 1703 1658 2671 1410 4188 3047 2582 2735 3674 1342 1451 3360 1918 3407 3979 2712 1815 5258 2421 4267 11096 1003 2994 3267 2160 2716 2799 2715 4875 8534 1122 3936 3668 3625 2722 tocopherol delta- NIST 1925 223 917 1673 615 987 1233 629 1262 1761 609 803 1587 796 1158 164 827 614 2227 971 2191 620 1043 626 2181 730 1079 921 653 1884 883 536 1390 2060 671 390 558 537 927 1116 521 1738 1000 623 1098 1879 844 850 1211 721 1361 1822 534 707 1513 538 2003 2984 682 1479 1449 756 1010 804 718 1969 2499 622 1569 1384 146 1262 tocopherol alpha- 84743 36767 30198 73760 30576 72924 95318 26712 73129 96034 24124 47197 74797 23677 88986 76550 39931 32102 119752 52885 133703 94765 35251 75038 138975 35215 75466 95816 15570 84058 134487 32206 71104 136008 38231 57839 55615 20695 40566 51776 17471 91491 59600 26454 65144 74309 42257 29189 52524 26462 66889 88879 33741 37486 73645 28997 100815 260882 19002 82310 62421 32780 43861 51977 43058 97571 150547 28291 61680 58265 33352 46306 tocopherol acetate 5364 2356 5111 1654 1417 844 4151 2776 2893 2239 379 1602 7290 923 982 1669 5207 1657 6707 2570 1764 2297 1728 1981 1105 1971 817 2491 681 2121 1720 943 846 3564 3256 2323 4361 1651 1849 7851 1547 4577 5777 4182 8216 6872 2535 2027 4564 1716 3653 5768 2716 2605 8089 2087 6758 8182 934 760 5979 2939 1175 1472 2055 10497 6085 2277 5659 5993 3937 6045 thymine 31395 8471 50012 27601 7771 27845 59425 7243 47239 57680 13936 31298 39529 3608 17424 10880 10721 36915 42626 23800 36602 49289 26848 30353 28672 7141 29298 46343 7103 31614 52156 14372 27987 68823 13184 30637 53356 6774 29219 77166 5833 50671 44213 8791 64275 71013 8669 41599 51735 7744 64805 68273 13515 24105 70109 4785 25524 73955 15770 45188 46857 6835 74708 69558 4152 25668 43452 5977 46379 54649 5184 75344 thymidine 4687 1120 1920 8307 1563 4171 10991 1838 8146 8286 1095 5904 9507 4040 7075 852 2068 3159 14421 3499 7784 8712 7641 9163 8159 1596 11952 12815 2350 10099 11984 3170 6008 14694 5061 6087 7218 1550 5396 8474 1000 3039 6817 1000 3148 7986 2732 3179 4227 2604 5134 9043 1826 1774 7150 823 12346 11471 2110 10221 6939 3809 5053 5167 1294 4999 4509 1681 4842 7007 2149 3381 threonine 21203 110451 45432 38065 88208 26159 25605 62859 24728 29258 83622 42220 23644 60426 28993 29520 42090 45491 19341 39018 28811 27560 53556 53962 20769 52186 37209 29301 96443 18546 51332 42352 50335 19394 51065 44519 29621 84070 45582 25538 73101 43327 39473 44439 35292 32475 67951 28413 34364 46613 33674 32811 51329 34004 43892 107375 21494 20353 86156 28067 27705 42577 29165 52527 89269 24563 24657 29743 21795 23627 108810 23806 threonic acid 732 707 886 1396 618 1665 2665 355 3391 1664 1183 738 2053 1120 906 397 791 324 1900 624 2754 369 1015 861 999 1367 2400 951 889 3148 526 519 2901 3194 668 3375 568 1862 1360 1350 1090 1605 1028 452 2477 786 1275 1036 552 607 1386 514 971 256 1126 1046 1174 1927 629 2389 1431 964 4355 184 763 579 1681 684 792 560 1335 1639 threitol 136 1538 2446 1359 1565 473 267 2069 173 258 1419 124 338 1947 562 2837 2139 1750 312 150 448 651 2298 392 227 2044 556 330 1782 374 442 486 423 646 632 463 4115 2516 441 2870 134 1040 325 1954 4485 308 2641 315 173 1875 637 194 2103 888 132 1429 512 1538 1496 429 260 2709 613 188 1391 1581 321 2166 208 234 2133 568 taurine 664 20641 12200 1403 13881 4124 1278 10440 497 919 6873 1335 378 6513 11678 30424 7807 30300 685 23458 15589 5520 5975 9951 842 3648 5364 783 5943 3590 804 11944 11271 765 22265 3868 13350 23038 5104 8196 6895 574 1363 1764 593 477 6536 1145 28965 3797 5830 1364 3570 3622 548 916 967 294 3450 9010 524 3151 88 13700 9887 1914 339 9094 1280 796 19861 18532 tagatose 476 190 1034 508 315 300 492 524 458 576 332 12 924 157 274 506 302 284 681 118 386 350 421 251 376 506 156 311 373 1142 512 209 252 586 111 266 131 215 392 384 301 210 537 343 1027 191 584 302 328 539 338 441 403 436 1038 227 399 679 316 415 1218 445 1475 531 542 354 204 412 598 229 318 2012 sucrose 18326 3964 1263 3861 82218 6424 6648 1808 6326 14050 2563 1792 84080 4466 3364 5479 14721 709 15601 4540 12798 39409 46700 2770 149019 66426 17073 3837 9448 4033 70567 392 45597 113733 13885 8254 64364 3405 11277 3913 45030 1869 8485 4290 15732 13841 24321 2006 95227 1848 6431 41322 6982 2015 30478 1113 8850 16514 3063 23123 54840 87891 10750 7304 53667 3283 45404 15193 26368 6140 2597 1766 stearic acid 908765 573581 517681 777934 797237 643999 923263 669665 933846 831218 541293 741360 859616 928995 1234980 482247 1068670 708513 1188664 457405 1234548 728254 337690 705660 1093801 944122 654916 597496 884170 877038 1006304 622736 827367 1053727 759453 956062 1132504 568348 571570 772985 559789 712417 580425 590580 800920 1004180 691318 536713 682794 646412 725122 626195 408060 748724 634630 608083 987128 972638 805563 1036507 654035 415696 714102 645018 936059 1110072 1004931 417880 1148097 407260 437782 689461 sorbitol 7753 3855 2250 1676 51870 1907 1978 7708 1406 2976 4515 2034 7967 10684 1853 8689 9462 3058 3302 1550 1682 18242 2468 1448 58914 43526 1995 2443 5530 1050 29734 1395 2261 46289 6908 1049 34157 3005 2698 2302 25706 2648 2853 3521 1419 3629 12322 656 44389 4769 3107 3120 10803 5223 12937 5134 3590 4386 7676 1996 26008 54449 2557 5343 30904 3153 3584 8005 7939 20319 9181 5617 sinapinic acid 765 2542 652 600 4849 570 635 4100 760 809 1634 532 1017 4872 694 1013 635 493 793 624 776 195 662 541 871 3804 593 729 1872 683 882 358 459 1046 515 545 770 2715 620 868 4880 1398 705 5217 616 641 2101 543 700 5134 695 776 3303 654 891 2690 891 1769 1997 782 912 5776 531 632 2750 1458 981 1008 860 561 3650 860 shikimic acid 1467 3827 2997 1872 1906 1552 1599 2044 2016 2357 1243 1829 11289 2267 1134 3753 1985 1709 3137 1047 2838 1669 8507 1369 2990 3236 2856 1918 2736 2359 1695 922 6427 1769 1904 1923 2089 2995 2246 2371 4200 3061 1889 3182 3124 1924 2131 1104 1427 2523 1755 6208 2235 1820 1530 1563 1760 2129 1424 3908 1923 2285 2213 2203 2669 1808 6729 1190 1686 3495 1827 2132 serine 29819 233331 91587 61941 79353 21262 75938 75099 93185 60300 119368 91575 63703 251460 45662 53999 110528 116802 47179 111513 59876 122892 116940 72686 71515 161261 114377 86155 274958 62120 113456 145445 66830 41862 135875 79131 102893 156458 139484 25197 185473 110807 105715 68924 48522 125670 102119 72133 112692 102638 114932 133140 83362 98954 146204 64885 67107 45537 217478 72319 34066 70461 73770 169286 75024 136730 28637 90356 41141 75285 120729 66074 salicylic acid 498 271 596 1000 235 657 602 567 1149 803 551 759 1066 308 374 1125 441 686 947 536 803 836 487 625 444 197 642 647 215 800 608 491 601 952 367 663 733 230 589 1351 343 586 1201 398 875 653 524 715 699 306 734 800 293 598 562 314 901 745 335 966 1058 476 592 585 336 491 1077 436 814 1119 470 964 saccharic acid 166 606 150 115 420 97 157 597 362 133 536 119 204 956 94 341 872 64 134 84 170 183 60 185 113 978 172 94 112 177 207 29 203 187 369 157 124 770 108 221 954 268 137 988 92 113 172 79 125 370 190 101 1430 90 168 467 206 176 432 230 179 809 145 100 556 233 200 402 162 96 588 260 ribose 53468 10799 143096 57593 10340 23481 61270 17570 111772 64805 4062 38675 64370 8570 50095 18304 19332 24049 98248 39258 115753 26873 36744 90493 55281 17941 74310 62250 9662 55428 100233 18015 74287 123237 13404 45497 54956 4819 69622 88029 8187 27489 63917 7051 75987 63860 14643 38215 26243 19589 69779 28033 14463 25818 90336 3034 68870 3469 8703 71864 47390 1455 93456 64362 11542 11458 61883 4056 67077 32845 9343 143402 ribonic acid 841 2623 955 1458 2603 848 1196 2002 1252 963 2257 659 1651 6569 2595 1254 2398 588 1732 1690 2982 897 3036 2487 2265 2793 1204 1295 2788 2680 915 1729 1602 2176 2825 1197 568 4341 1332 1987 3436 915 1033 1626 1050 1343 4531 509 771 3769 961 1182 2938 802 1177 2659 1214 1509 4486 1395 1378 2742 1370 412 2396 837 771 2363 744 1753 3303 996 ribitol 5327 2195 7490 5768 3457 1938 1414 6182 5902 2385 1931 1171 3610 10704 995 7115 6934 6162 1981 1333 1530 3944 8498 1482 7117 3932 2087 3957 3371 2767 3828 2040 1895 3074 1323 1447 13395 20497 4554 8998 12565 4517 2894 1603 2468 3495 3127 1355 3062 3103 4837 3292 6631 3796 3281 2152 3751 4838 6539 1369 3245 7999 2270 2963 4861 3528 2647 4938 2601 3913 6738 4062 resorcinol 658 65 133 936 110 298 1249 86 1160 667 85 732 1241 144 318 89 105 245 1440 125 212 263 120 208 1134 71 309 1091 143 312 1158 60 210 1122 75 127 190 82 121 417 67 1175 378 63 326 661 91 543 197 84 633 696 93 311 722 71 880 2294 67 381 268 89 556 147 107 253 1716 105 1962 293 101 219 quinic acid 2760 1772 280 673 12141 809 919 628 1078 1803 762 278 8548 1457 429 441 1127 248 2052 580 2058 1939 6524 369 15221 17177 1783 685 1818 768 8370 277 4105 13889 1571 753 9197 1476 1542 2119 7614 389 1403 1514 1656 1513 3952 393 10651 1111 608 3383 1157 469 3389 601 920 1109 1383 2790 6219 16296 1003 459 8567 702 4786 2356 2505 893 619 313 pyruvic acid 1462 3133 1678 1755 2957 2507 2014 1553 1848 1428 1664 2001 3207 2261 1724 7000 10066 2212 2711 1974 1912 1921 1463 2382 1808 2239 2065 1271 2431 3787 2891 1107 2237 3307 1465 2501 3303 2989 2286 3274 4993 176 2794 11447 1886 1761 5439 784 1603 3317 2625 3093 3718 1747 2295 1950 3089 708 1174 2002 2470 9854 2330 1768 3980 178 1943 692 2035 3046 4069 2234 pyrogallol 585 344 210 472 278 754 1191 342 1670 633 680 684 903 635 433 1283 390 1096 706 764 1618 613 279 341 464 651 485 516 270 2237 1020 190 237 867 378 495 1888 919 233 2614 1344 857 826 1004 1059 608 509 476 321 342 1005 490 679 1235 398 251 504 701 810 371 562 1331 594 292 308 467 1970 230 358 685 221 467 putrescine 1406492 566340 132170 517440 421106 500819 1501205 421096 627144 836019 1225865 902111 1121966 449484 363223 502876 398912 449791 1113055 1129516 282983 472179 698268 311390 935673 262970 637704 1584187 211826 1663362 330602 622057 166273 367969 817533 535730 79719 520855 333191 341750 322802 492388 398396 743810 693457 744877 645797 689741 851812 405050 809410 1145783 597273 918176 772478 711450 764710 304418 1216617 793864 1496005 418614 628219 327447 499475 340445 1166900 864464 997803 830862 544720 102787 pseudo uridine 4860 1568 4681 14519 2576 3822 6767 2623 5381 5365 1024 4273 11538 3687 5117 3337 4199 5744 12217 2686 5063 5291 4726 3961 8763 2093 5331 7411 3964 6460 9542 3272 4695 665 9042 3934 21809 8732 5783 7028 3956 5905 3382 1642 2737 9315 3057 5871 4523 1640 4428 3593 2610 3134 2052 2050 6078 11929 5525 5132 6611 3628 8548 6495 1814 3385 5639 4175 8050 2826 4766 7589 propane-1,3-diol NIST 5971 12723 3277 4542 10287 2976 6582 9521 5637 7481 13247 4019 8139 11848 5215 4809 10286 2423 9122 3932 6550 6704 2735 5123 5457 17768 5359 4250 9407 7953 5199 2961 5587 10253 3596 4460 3495 15038 4564 9226 15544 531 4811 18543 3697 7021 12672 4249 4334 12049 4133 4907 6148 2955 4047 8100 7219 1197 10411 6850 5259 10327 5621 3850 10162 1317 11000 3009 4317 7495 3884 5883 proline 196647 310073 133460 280667 101361 15923 231861 294420 105236 116512 115056 213733 133151 69721 13254 60184 93535 182843 125911 113290 22744 80941 264988 122650 133509 67971 100286 217653 152288 59738 337344 216200 197245 94443 166902 131147 225007 111554 203917 156083 149104 69793 225860 46512 255467 212600 106569 126244 216582 94871 197067 200958 118834 75850 388122 365110 86347 15846 199226 73893 277278 83531 123552 300175 245876 17760 138954 255917 229370 82636 356481 76559 piperidone 24362 3220 32865 109528 1887 49145 36320 2526 3540 18404 12465 20673 28610 710 1690 38582 615 73376 50673 51265 9466 20127 68234 8210 90493 475 10357 74972 1057 5497 82518 53227 39169 17382 4344 13408 20987 1893 8974 23265 4021 75008 204561 1627 58926 21718 7676 5039 160453 598 45907 88799 7074 10437 85531 1367 15540 228 1384 26063 141012 6859 15024 37885 3711 33715 15248 10916 37227 16033 18384 20403 pipecolinic acid 20624 880 2264 8845 1719 5349 11765 1083 2721 3117 745 8875 10902 308 2121 1645 590 3084 7820 2267 2612 1757 4294 2509 6196 289 1817 9740 981 4058 19045 1841 3189 3457 726 6696 2382 1116 1357 3066 961 1832 10661 409 23792 5545 861 2365 7473 406 7747 11385 1345 1336 25075 1842 3700 580 598 6295 26038 819 5439 6405 852 1077 4465 1843 7136 2314 1869 1151 pinitol 538 642076 788 1155 317424 660 436 692836 1255 633 547695 659 1103 386899 865 3563 1017059 850 781 723280 834 210 61705 453 500 842053 417 584 705457 903 576 432740 995 1024 287501 838 5278 491751 7129 1528 879357 1744 1011 785799 905 1175 716767 626 139 1016695 589 800 1298113 1288 530 540205 2297 958 367028 888 833 1095087 701 578 524134 515 791 738023 828 2868 730027 944 phytosphingosine 14350 2350 3130 4474 2271 2568 4791 2560 5011 5899 2159 4837 7097 11556 3977 2181 3080 2673 10055 4755 4566 6048 8503 5299 6889 36357 5155 6552 21787 5546 4734 1053 5136 7703 3373 5115 1714 1639 3577 2675 2686 6828 2571 1931 3298 4882 2968 5229 4933 6759 4294 3976 2467 3312 3800 2281 6941 8857 4605 8487 4056 2087 7467 3251 3011 11865 4255 2058 4673 5529 2914 4972 p-hydroxylphenyllactic acid 430 7942 827 1190 4326 5019 699 4837 832 1332 5733 747 494 2802 2326 4059 3736 579 552 990 2157 305 1885 3039 519 2551 1406 336 2005 1243 1055 2876 2318 1319 2344 2403 3049 6353 1434 986 2992 1469 338 2846 308 597 5947 897 236 3683 641 515 5232 486 468 8091 402 1725 7194 1373 408 6450 774 645 3238 1859 798 1761 457 1365 3730 856 phosphate 5040 11435 2745 4168 7417 1472 4824 8135 5727 4303 1296 621 9715 4152 6210 3690 15420 1247 4948 2695 10078 6736 1563 3755 4308 4847 9912 3423 2709 6203 2430 2279 3046 6443 4693 4034 9378 4591 2788 6116 9376 7894 4819 10504 4013 7690 6118 4106 6687 4873 7098 5898 19510 3692 5924 3871 10186 6552 6181 6896 4007 12468 4536 2589 9032 4702 7291 13376 3371 3490 4636 5993 phenylethylamine 2351 5286 4630 5334 19272 2095 3273 17833 2830 5366 39230 3691 2582 25997 1095 6622 4158 14809 3833 33573 1033 27280 18555 1499 3900 12928 2676 4262 6851 3086 6639 25290 2532 2532 22007 2286 7976 11407 4591 7936 4958 8031 7727 19241 5097 4099 16290 2854 24008 9206 11877 17283 14487 27531 3114 17194 7083 3634 18760 1331 3178 14533 5090 4041 28130 9703 3763 47864 2020 28032 15377 3461 phenylalanine 36576 115742 193417 78761 111909 37351 67157 88560 100863 90555 123940 125203 69117 114123 66235 165457 94437 194425 55601 139811 82639 238999 153412 133965 46201 99450 132402 65535 131481 62746 75894 159831 100885 65992 157010 118198 209594 108169 176773 205253 131076 171949 97205 162255 93392 79919 111280 166843 156221 103550 150042 137908 64839 245762 87394 95651 63361 47192 173755 65127 56199 96943 116568 180580 126627 244865 63999 156989 73702 219530 93911 174731 phenylacetic acid 5450 641 4582 4732 1363 9494 5347 924 3106 5102 1834 4196 5364 715 12466 6910 496 5834 4975 3242 9142 24386 6138 7945 4330 541 13073 4177 446 20887 3312 2266 19681 4847 1324 11225 11517 3941 2780 9614 875 9363 13667 815 11175 5007 1216 3138 24333 655 18108 50106 1696 5220 9352 626 5584 10402 890 23596 17877 1944 9372 31878 723 10308 3607 908 6624 21454 1047 11627 phenol 7317 20075 3621 5559 19118 4598 8605 19852 10859 8085 10024 4535 7378 20431 6830 21687 26620 2299 9400 4545 10777 5733 3192 5878 6738 27523 6908 5229 25932 12948 7421 2265 6966 9743 3067 4553 6358 17458 3906 11751 26831 417 5013 28184 5357 7558 26692 5294 4237 24067 4058 5079 22483 3486 4696 15450 7205 675 9257 7365 6358 29864 6564 3280 25997 1215 11298 2724 5335 6139 14673 1837 pentitol 199 1662 229 248 587 998 180 1805 248 157 1039 105 258 3500 212 354 976 246 172 1546 244 263 4684 414 227 2987 372 152 1654 1398 164 1539 188 299 765 126 326 1644 2038 313 2069 264 112 2384 146 186 2050 123 184 3161 149 303 3961 148 232 1439 267 242 1783 142 212 3249 205 136 481 260 190 1994 175 171 2470 277 pentadecanoic acid 40686 14944 20343 14614 13550 12240 26193 19932 20947 17493 8305 23067 31381 31683 13115 12047 27707 10077 31774 11474 19097 23478 11527 19394 28576 29006 16145 29317 20652 19257 22261 10853 12809 31151 14448 17992 22710 9078 15546 24001 23315 3677 11854 21519 25263 41885 14221 17464 17888 27971 15574 29120 27060 15619 23774 10215 20630 25694 14182 19446 28425 23370 21212 21671 14819 11308 35216 11839 32186 26679 21517 23878 parabanic acid NIST 2632 2833 2007 2306 1769 1788 3050 2599 1985 3029 2026 1494 2032 4661 3353 2449 1851 2008 4283 1877 3387 2175 1070 2422 2795 2014 2823 3473 1149 2111 2661 1514 2768 3702 2398 1618 4256 2528 1299 2551 1961 649 1909 2093 1465 3844 1731 1100 2995 2347 1840 2278 1970 2226 2405 2254 3432 2423 1667 2339 2469 2439 1318 1249 2555 1224 2570 2065 3664 2093 2026 1680 pantothenic acid 1486 6252 7991 11265 3097 9653 2742 4401 1835 9224 3452 10071 5768 4062 15675 8334 5940 6763 3338 7041 8335 10756 7606 14608 14595 3051 14385 13870 1669 19869 4590 6477 9539 17252 4200 12332 11475 4470 6657 14194 5208 6935 9682 3878 14251 21173 2535 7503 10329 4264 6148 25633 9403 9463 2079 3853 21690 13823 3281 11071 13471 4088 8783 7109 3873 892 4065 6653 1189 17671 5091 11018 palmitoleic acid 10054 563 2483 3584 979 2182 4997 675 5718 2413 1825 3514 3074 268 2725 742 515 1213 5480 1141 4985 1278 828 5394 4872 612 3330 2459 339 2872 3029 748 1981 5244 3179 7794 1724 903 2517 1976 1235 2986 1697 864 2667 3630 894 5306 1408 534 3024 1428 275 1604 2936 687 2862 7326 1351 4042 1733 392 4495 1990 845 2108 4049 513 3921 2116 542 2725 palmitic acid 232335 69936 113437 197814 117720 127601 195775 88098 198561 159572 101364 137360 152153 98261 174247 70559 126032 95390 220527 79810 225163 120715 66611 154595 186792 156052 135741 109842 80932 153922 158903 84206 133439 223047 177432 183426 184494 81433 121257 132811 74554 68296 101090 88020 126355 172916 106275 129518 112487 86706 142094 99375 48055 123139 144277 91514 193914 161009 124507 192713 109447 53624 135200 105729 150374 191329 182108 56727 188791 97095 48276 125190 oxoproline 56745 367362 63640 86583 416483 91480 61545 312574 58420 87926 340035 55584 54924 369961 308646 174100 336259 73060 56721 82079 169527 58003 84087 129200 56220 355208 99924 64014 297168 48067 77659 259913 153781 112476 490827 83723 115373 630055 71646 75373 353992 137407 59269 572631 46565 101192 479057 66709 48333 474063 38250 92982 383070 110196 54785 363522 50243 228173 427187 91685 63786 346289 43290 64627 390081 42098 86549 316439 49504 52093 486020 50224 oxamic acid 566 1239 944 681 1970 643 474 3097 1480 866 2284 842 331 2065 3369 1394 2133 822 479 846 2723 642 626 2391 447 1973 1756 673 1568 1352 597 2971 2417 636 3261 940 2614 2673 722 1198 1473 342 1211 463 495 1699 5635 1035 722 780 655 758 1048 4772 447 1352 1524 730 671 2669 840 854 379 604 1219 139 319 2621 43428 538 3543 719 orotic acid 216 409 151 705 220 131 1193 465 1113 517 571 571 443 216 398 417 219 995 333 495 273 468 219 273 553 216 486 877 142 342 894 615 193 472 1147 262 512 393 486 421 269 213 436 209 250 1379 702 412 341 181 220 550 199 534 555 490 356 503 461 395 359 398 498 1049 418 167 2689 246 627 129 495 360 ornithine 55870 3931 106782 52814 24187 116565 60274 24083 37067 39498 26989 52546 39707 23536 140167 26372 15730 30792 49233 47816 77987 22775 63102 157849 19651 67775 106023 39943 32926 57900 7429 38069 133565 52577 39922 161661 14623 33860 57802 41914 13064 21984 33220 21532 52588 42596 44642 45616 34258 35990 23090 21154 26753 41489 44869 36826 38788 24068 31069 67033 55508 17226 28528 32131 31794 14556 52990 26299 38525 42065 15949 17165 oleic acid 114776 2702 34582 40401 15738 33489 67393 18500 75909 30762 6062 40064 40253 3540 43386 11213 13377 3921 75123 20656 80971 24749 5407 59703 67431 16368 44981 35885 21210 54103 40222 13551 22855 60740 39881 86915 26911 10914 36933 23595 18016 49928 4974 17711 33953 37320 13329 54357 19612 2435 41653 21926 5469 29018 45056 2482 45698 89367 8313 56433 25749 8527 61558 30075 4653 51644 46634 6704 58986 24637 4484 31878 oleamide NIST 1864 2387 5397 7044 3643 8047 7401 2944 4630 7699 3129 3666 8679 7553 9303 8572 3399 3211 9495 1160 6141 10328 1779 5420 11067 6656 4778 8061 7352 5798 6639 2182 5349 6384 3308 7547 2059 621 5692 5443 2416 8355 3177 3829 12846 7542 2796 3150 5770 1312 3756 722 1500 5789 3951 2405 7382 19663 2726 9076 7903 2934 3214 3775 4236 10313 9930 1966 6656 615 2243 7879 octadecylglycerol 42175 2234 12600 16898 4683 6993 24555 2633 10553 25127 1765 4930 23375 13386 13685 5118 2260 6494 16206 7069 13923 23492 26719 13047 32817 11258 13633 52824 22340 24028 20679 6367 13232 30723 7291 6603 8121 2079 10360 13813 4527 9507 7534 3825 31665 72070 2528 10358 13818 3893 12005 12553 1791 5065 24900 2106 11551 35920 8754 10932 16331 3135 26297 15078 584 15604 59432 9592 23749 13541 4666 7914 O-acetylserine 757 668 718 1578 896 668 999 1270 735 1834 1263 438 1013 510 390 1190 752 916 1069 305 296 1037 543 403 1135 940 641 2043 761 468 1128 279 447 1255 541 349 845 222 412 825 955 1849 1168 718 509 2374 1707 480 1742 1047 661 890 1096 877 1308 1128 1814 1498 1082 383 1515 1397 1061 503 1218 1896 1250 646 747 1374 956 651 norvaline 2198 1707 14517 29972 2879 15209 1826 4950 7413 21365 7429 51988 4291 2199 3200 21132 1122 31385 2513 13952 2563 9114 20641 7612 2905 1470 5831 3502 2017 2389 3442 11800 7702 7356 3097 12717 12261 2809 15078 11625 1403 16945 43262 1216 12906 2396 3300 21264 26389 1022 8304 3866 2314 31733 2260 2617 11213 25437 1545 6024 3662 3903 5704 2466 3615 19154 3115 18548 2901 10954 4944 8634 nonadecanoic acid 1706 1402 1263 1872 2196 1631 2203 1726 2126 2438 1340 1932 2350 2022 3331 2475 2753 1167 3097 1081 3522 2385 796 1809 679 2231 1564 1532 1916 2396 2637 1248 2140 1608 751 1800 2918 1381 1517 2417 1585 2588 2252 1660 1999 2701 2167 1526 1552 1812 1301 1699 1286 1962 1089 1451 2518 2760 1946 2036 1658 1376 1449 1212 2254 2658 2712 1159 2635 1495 1100 1482 nicotinic acid 21046 11325 31841 55812 15939 44594 51142 18670 50136 46984 20038 29845 55582 16883 56473 26866 15761 22298 53675 36806 64863 42692 53115 54630 51889 12301 54337 54134 8910 52746 48392 1723 56132 78048 22773 43714 35711 12913 32662 68317 10458 52370 45584 13169 42547 69129 19734 29136 27342 13916 34291 42147 20687 17482 42409 12787 50064 130643 18498 53012 53046 30029 46538 35502 13511 62505 53401 17408 31672 50934 20578 40637 nicotinamide 741 374 469 954 580 704 1420 684 1105 763 534 687 1251 640 1272 837 1062 333 882 766 1142 1041 533 838 951 607 843 959 1175 1162 833 681 973 1947 967 595 1691 735 513 1579 704 488 749 1355 835 2700 1243 917 501 681 707 830 692 963 638 481 1103 2584 654 906 721 1111 678 737 191 485 914 724 1294 911 627 692 N-acetylputrescine 47531 3527 5482 16205 4457 24448 34691 6026 16197 15999 25530 16677 20935 3937 57495 5962 8130 5880 28990 16939 38393 4290 12779 8971 17298 4844 30410 21528 3188 33427 9111 9489 6449 27094 5452 36170 1630 5770 5972 5871 3494 8379 822 7647 9744 17625 18639 13891 11957 6825 14281 30108 11039 9465 13468 12980 16350 12568 9930 35398 12521 8947 8470 6260 7488 5140 24358 11032 17795 14975 6451 1983 N-acetylornithine 4052 467 1827 2327 978 3998 2510 1006 2296 3214 1281 2098 2659 957 4031 977 1031 921 2237 2247 4327 1805 2523 4235 2667 949 6029 3916 497 4150 2716 947 4742 3413 660 10553 1833 650 1434 2560 15246 2144 2438 949 2827 3943 963 1768 2086 630 2949 3364 1132 1518 2839 1155 2475 89345 1296 6728 3061 1223 4334 2094 755 2134 13864 923 2481 2648 849 2428 N-acetylglycine NIST 757 1599 1219 277 1896 1170 215 826 416 306 3168 242 352 432 387 348 1265 190 805 1694 271 905 272 253 166 1043 1198 86 418 376 1199 304 257 281 462 153 1896 7144 1820 382 1195 634 356 1211 419 230 1789 342 1232 1183 1481 280 577 233 1473 3854 336 591 241 541 811 677 179 1734 1337 700 296 921 1030 134 743 281 N-acetylglutamate 640 385 256 673 964 495 556 652 390 506 1779 251 787 545 3533 441 317 180 821 545 1736 479 306 856 452 640 1064 491 405 592 611 343 1266 1813 1378 2439 431 2982 253 730 557 189 500 455 254 460 1119 212 495 455 326 643 570 241 650 479 454 418 2483 1387 662 642 217 442 479 198 2128 1054 325 585 269 268 N-acetyl-D-mannosamine 1242 17026 14315 967 6359 2416 4580 1786 4380 7784 2942 929 6574 3765 1769 5594 4056 10619 5504 5994 4903 4123 3762 623 4181 3051 2943 4274 2126 1908 3327 2237 10403 1221 4067 242 396 4858 6103 7074 2252 2410 2783 1887 1140 1809 3318 1677 1960 1405 676 1748 1591 2051 3847 9725 2214 745 3673 3156 1417 3893 5006 3199 3310 4679 2062 164 2516 2648 1849 6997 n-acetyl-d-hexosamine 3040 373 5381 1673 594 1740 2940 828 1945 3214 458 1348 5764 1368 1012 1501 945 748 3154 570 2633 2065 3255 1256 3590 1030 3328 2965 791 1407 4620 433 2107 2672 679 1061 2589 503 1607 6345 928 2073 2320 529 6484 1309 956 2978 2028 692 2243 5080 1266 1691 3667 472 2341 6468 1110 1393 6801 1352 6849 3074 561 1894 2666 398 2583 1291 678 4112 N-acetylaspartic acid 1081 915 12085 2944 92 3138 1679 2106 3774 2783 902 2326 4201 1635 1072 1463 2817 1943 3675 1528 1635 974 4945 1786 1865 2372 3318 1970 1437 2625 3186 462 2844 3521 874 1393 2529 1226 8873 5585 498 2857 3505 1165 4197 924 1160 2076 1259 1121 2409 1638 2428 820 4117 1172 2166 3593 1515 2046 1915 3315 6417 2259 957 2799 3272 366 3408 507 762 11850 myristic acid 13416 1613 7440 9486 3229 5813 9949 2207 13249 6436 4981 8547 8025 2006 6170 2438 2158 4513 11239 3298 10029 4368 3786 10359 8918 4158 7937 5479 1252 7822 7855 3186 4469 10799 7360 14142 5239 2076 7741 6455 1584 5406 5318 1981 7044 8696 2840 8112 4783 2063 8025 3510 1257 2713 8435 2336 9572 10557 2920 10044 5289 1644 7796 4966 3442 1872 9905 1381 9193 6266 1718 7087 myo-inositol 15383 72134 6140 5568 31518 11152 9949 65064 11241 16352 12635 4625 69128 109645 6266 3678 73915 3197 18199 54240 22126 7564 50060 7117 26970 126493 19387 9760 80681 14094 15777 53733 46383 21908 57317 10235 12096 21371 14282 8253 67981 5020 4947 80387 21018 14201 40410 6915 13998 66398 7815 30090 34457 5199 10265 42175 9061 14587 72473 28775 13215 43308 18086 14081 59950 6058 42586 54893 11991 7156 89062 7357 monomyristin 532 218 663 500 465 259 1882 553 1568 395 1011 1039 643 119 412 365 429 259 990 205 762 327 232 1069 500 195 636 428 177 633 742 191 520 661 251 1036 483 454 1041 667 1344 608 309 726 374 639 560 545 315 237 380 279 124 335 361 331 521 1619 374 1880 455 730 1667 894 316 496 729 92 420 955 198 1066 methionine sulfoxide 16164 3893 35645 28309 13492 24804 32096 13965 54186 31517 15587 43013 24033 13938 35315 13174 6912 24837 25287 33699 47820 25019 40207 61200 21066 13714 43425 23462 15187 37891 24001 28977 48991 25483 27019 56651 19075 10432 36680 32026 10600 16186 25786 9558 39090 30882 10999 37146 27844 7224 36864 23888 5714 19871 38086 11825 24753 10292 17172 38260 23531 9516 54293 42782 10510 7316 9120 8298 19217 28571 14079 29577 methionine 13719 46197 58143 36087 39746 44225 21728 27389 23936 31759 39743 66092 24338 31912 38833 51391 24287 62091 20207 25052 23395 53269 40669 38612 16320 31564 55448 25196 38039 19065 32152 66836 36969 23480 61538 46907 85672 44404 72222 25421 42328 61429 40512 53383 32915 28559 40105 63769 38247 33538 41506 30529 28457 67881 36155 38290 20462 14502 56911 26105 20472 34938 39898 58059 47560 52919 24739 24329 29369 38575 36707 38018 maltose 15494 443 990 2845 6199 6294 1781 4018 4808 3321 1502 3915 3891 3172 5807 6713 5116 416 1174 735 5640 1762 1814 3759 6450 5763 13210 2911 12081 7081 9183 2055 5510 4565 1868 3792 1575 1370 2924 1296 2153 3226 3708 27571 1145 12555 21787 1458 1751 16467 1893 3696 26980 1691 1327 4835 6542 9999 3527 3393 2142 3221 2483 2813 19996 3570 3111 2888 1114 1332 19452 2319 malonic acid 304 152 312 280 228 309 340 487 328 281 378 176 393 1031 583 177 804 133 416 252 746 264 368 186 269 427 358 272 772 569 225 253 214 540 330 286 299 541 115 347 453 146 217 475 129 290 384 182 234 444 310 272 317 877 204 348 264 323 329 453 278 696 197 108 242 174 285 534 140 230 387 151 malic acid 985 235 1880 702 1653 506 799 722 912 1172 387 186 1204 1286 2620 331 567 296 1239 2065 2619 1374 2440 2016 1619 335 1424 721 799 1114 1801 220 1607 3361 282 489 510 305 608 1099 960 357 1195 402 654 2827 825 384 1164 1010 579 815 686 1407 1378 628 639 481 819 1475 1146 1996 473 984 1802 286 1828 1846 1094 722 631 654 maleimide 5263 5173 4299 5066 7618 3817 6641 5837 5899 9402 5473 4051 8215 16192 6882 11200 5756 3727 7822 4860 5515 7703 3459 5443 6314 9527 6187 6021 6345 7904 6111 5109 4860 9384 6237 4041 8592 10154 4720 8474 6256 713 6965 7395 3992 5733 6765 4210 4351 8213 4072 6115 5818 7188 5269 5237 9453 1755 6869 6419 5511 7831 3588 4778 6520 324 7830 5259 4394 6981 4964 4399 lyxose 7064 2152 29468 15265 2091 11750 13008 1862 14935 13942 1573 8271 14344 1928 4626 2880 3129 5716 23212 7909 5753 5766 7361 10041 13719 4372 15516 11071 2379 54055 22709 1784 12217 20792 1517 15265 6046 2078 15329 16762 612 49008 11167 594 11268 8970 740 9671 3105 2971 16896 6594 3117 5962 17870 1009 6328 143435 1132 8864 9078 2302 22656 14778 1804 125659 10983 1523 11815 3641 1520 36066 lyxitol 2556 9268 3133 7170 9843 2838 2867 3284 2265 3396 4636 1573 5129 11690 2147 5609 15908 5667 3811 2289 1294 3499 5076 2065 3097 13903 2427 3999 7610 2767 4695 4331 2527 4640 2895 2099 13060 20095 2887 5115 1401 973 3517 12011 4040 3730 2583 1984 3417 12582 2328 3995 6293 3176 4737 1255 2742 4838 13343 1924 3610 3764 3886 3919 2129 3528 3634 1753 4287 4294 2565 6175 lysine 91686 33350 213610 162920 36364 132428 67961 37443 129237 91262 36877 109296 59571 50808 219460 57155 32483 55853 103196 89881 191082 132713 129197 244884 85824 89672 195379 79131 29060 4376 204631 109376 222901 197804 4793 234741 99477 63945 135588 75488 19483 40821 110401 25758 48403 127398 34950 75462 44104 46538 107507 88520 32696 52270 92592 42329 133714 35630 49871 8834 56227 36485 84239 86547 37148 62976 172381 22108 55723 123797 43198 122067 lithocholic acid 119375 673 10943 17448 638 576 41327 572 21756 32579 401 19324 45121 647 1325 12121 755 7200 30501 31262 24309 2094 450 3787 54061 490 10073 54075 701 958 6921 7241 23296 34659 6383 9149 15021 344 639 25543 475 32334 33660 426 27762 4269 810 8159 28996 464 18850 42860 507 8748 19927 433 24455 66206 496 1627 36299 549 14572 25565 572 22929 40074 496 39383 17858 560 20819 linoleic acid 58595 4601 21241 21534 5851 22273 30605 7425 47171 25504 17820 24052 27743 2085 17093 7365 4563 14790 36664 8502 29793 19842 7005 27543 37195 6531 25853 31772 6812 46880 31003 5505 12932 36142 15654 42315 14841 4121 15611 14122 8382 32485 13896 9596 25068 25961 6739 25814 13007 5354 20875 14912 1882 11785 27320 3735 26611 36173 8114 20852 19880 4846 30696 19726 6705 28202 13749 2979 33998 8022 3103 22467 lignoceric acid 1799 1226 1020 1628 1860 609 1545 1123 8115 516 1077 2086 2348 2664 1103 1113 2425 536 331 1206 1785 1420 1148 1795 2057 1087 342 2140 1697 13975 1917 1266 1462 2148 615 1061 1223 804 1120 6866 882 1619 1557 560 3159 2387 1008 752 1061 1887 1097 1557 856 901 1398 1312 1603 3513 1764 1812 1593 2776 998 1296 1411 1850 5583 337 1299 1352 1093 708 levoglucosan 413 1088 555 134 817 488 909 824 1543 647 540 418 645 182 317 383 405 446 694 535 509 646 428 304 473 1814 396 608 2565 1561 654 875 348 893 943 334 1124 1712 483 3224 1740 1699 445 1795 1102 587 1866 317 446 913 650 680 1256 172 480 1107 508 888 611 437 512 1985 610 336 1134 1194 1637 706 814 512 1022 735 leucine 237056 744966 834037 487129 698784 572247 326361 617165 556522 545180 833674 869172 380450 614650 542693 696370 408771 946671 247446 799935 619116 728304 1094168 881408 268801 557523 897585 381720 786177 379487 446003 1122887 659161 320279 924541 857365 969492 514440 1240767 600866 694394 1206123 521629 789188 602201 442229 653584 882844 632284 544077 691659 444933 412068 984577 672113 702430 481744 1292314 867829 536930 365049 545094 696279 897697 846322 1218386 379953 1146421 458790 537466 663222 554462 lanosterol 1340 662 800 954 756 833 1657 586 1299 1930 475 813 1327 521 1300 978 920 633 1422 1107 1639 1533 668 995 1921 687 865 1983 474 1272 1192 457 669 1608 586 851 990 408 756 1388 620 1632 1218 793 451 1414 910 540 914 939 1445 1638 904 702 949 629 1249 2511 489 1852 1164 736 946 1017 753 5201 1435 793 1480 1111 762 1208 lactulose 4542 2181 1123 870 3385 912 2511 2804 1799 3222 2255 413 2171 3062 1675 2110 3277 1586 2075 5019 1772 2991 7102 1626 28229 3861 1523 9715 8492 2982 2611 3687 1483 3232 2489 901 1139 3035 1142 1631 2343 1164 25850 3579 3516 1670 3338 646 1933 12436 1577 23818 2779 966 2572 2435 1939 4133 3122 1449 2280 4866 2564 1710 3045 2086 6868 1817 2670 4503 3815 1346 lactic acid 242 1701564 136 136848 1462772 169063 331 1645087 251 330 693319 36973 26941 1403910 329 162648 2092524 57391 410 69210 112027 187 29607 89322 12812 864555 180 17495 1198827 392 104817 29422 108546 580 184 63934 524 1407508 275 347 2202609 80718 16077 810116 209 79629 1178551 125633 174 2061609 249 30788 1790516 172 225 1322605 17542 14007 628811 247 327 2113233 250 16308 535846 25881 289 117 30570 15798 1071641 21541 lactamide 133 1559 86 200 982 132 276 538 157 212 465 294 170 1004 246 670 1384 53 211 170 177 100 60 119 138 1259 155 70 2057 186 199 86 179 221 64 97 90 928 159 198 1584 123 123 3286 112 136 1720 227 80 2411 124 189 1158 71 98 966 244 400 486 148 475 1262 177 107 2063 148 156 58 127 84 593 102 kynurenic acid 827 15780 361 1009 18895 655 928 6188 657 707 9310 318 901 8188 1618 1133 10403 1247 592 394 1232 541 388 448 763 5088 467 985 3010 596 787 1187 657 1176 9760 396 2260 11284 472 8980 6901 874 906 18157 772 1073 14429 778 528 10829 614 397 11672 893 690 7974 1032 1354 3900 804 543 7887 637 541 8283 1830 544 8228 620 826 34883 1014 ketohexose 476 190 1485 475 315 300 492 377 458 560 554 221 1526 157 274 506 302 224 844 328 386 470 187 251 568 633 312 493 319 1249 470 209 252 484 250 266 414 215 346 1049 301 210 658 361 1140 279 349 359 527 539 338 749 283 450 1067 259 399 679 221 415 1395 540 1221 511 542 354 800 231 758 463 318 2164 isothreonic acid 2266 650 1874 600 472 438 5739 1045 11540 2439 794 2536 1668 1489 3228 692 1139 541 3837 1967 16839 632 171 9953 2532 1522 5760 1217 1079 8602 1316 541 7003 7304 497 5392 1195 2155 3996 2597 1163 2889 1884 729 6160 1168 1824 2639 1115 993 3164 1317 1147 390 2543 1093 1913 2779 1513 7513 2627 647 9361 1285 763 1123 2235 1445 1944 803 1384 2546 isopentadecanoic acid 91274 15867 4722 29677 20975 25383 43858 19442 29550 36196 27433 28102 60410 24171 29321 34756 78139 29051 65404 34465 46285 53822 30505 34836 53407 18674 27608 61601 25476 51680 45034 18219 25755 28784 29560 38298 40600 316781 16922 53359 11299 26374 32477 21622 61566 69976 18671 33941 48246 18430 37702 51526 14304 65235 67440 13773 21447 25488 21989 30903 62394 15947 48011 48383 27249 29786 95283 6681 70276 50151 16855 30791 isoleucine 176535 382705 393800 215539 348495 365982 270831 274560 345147 304557 375229 537488 229708 339696 398578 233394 194032 465933 200894 482511 442372 405106 647973 600548 144351 311779 602789 218417 402235 270033 248701 626936 442249 197423 635463 565270 674190 292904 929432 359561 389635 798349 258097 424746 351880 290818 302857 566015 275578 301448 420279 274120 183901 523262 374309 335392 250849 512624 473936 357857 214178 242736 415509 587336 396446 531144 252492 691552 302538 295250 322186 296373 isoheptadecanoic acid NIST 11157 1816 5143 8710 3466 4673 8263 2255 7115 5922 2551 4895 5259 2836 5030 1934 3083 3310 10821 3603 9466 4863 4078 6682 8104 1204 4692 7297 433 6054 6976 2843 4831 7860 5810 6549 6689 2095 5893 4805 1954 2550 3734 2074 4485 7732 3008 4963 3409 2076 4341 4234 2021 4508 7952 2267 6078 15214 3399 9784 3601 1468 4733 4856 3554 9643 10958 1715 6252 3733 1471 4401 inositol-4-monophosphate 533 75 203 418 82 174 553 188 390 438 66 322 868 126 299 277 255 171 631 470 294 487 141 452 505 168 537 410 67 631 337 589 365 323 111 296 1203 86 418 745 111 485 394 189 268 522 288 178 339 88 289 607 291 313 370 102 369 822 83 667 531 191 232 435 102 339 398 99 383 196 199 350 inosine 3559 128 6505 191 182 134 296 178 1982 349 103 347 18392 164 437 3483 237 706 10020 249 528 8669 4221 286 4402 245 201 716 146 475 635 148 612 843 192 247 16194 104 6609 13800 102 3514 181 109 4704 537 178 1392 1408 105 2504 8364 145 6570 1190 96 9230 2812 184 417 1487 196 6424 7290 253 12002 475 100 473 5545 152 6852 indole-3-propionic acid 8342 273 11397 41807 11067 179500 14847 1221 13796 25417 300 12928 15752 6359 109570 9545 8939 17486 13097 10644 17460 9274 6386 21609 16653 7101 50559 14629 1462 213321 13682 3963 14880 11209 7588 29680 7045 336 11887 13242 4221 8664 11409 3433 7850 12309 5835 9006 6433 2660 8679 8634 3244 5149 8200 122 13912 9929 5977 261311 14782 8132 11652 7576 5477 8057 39621 737 8823 13545 4103 10610 indole-3-lactate 152869 45655 72292 85589 34736 28214 99482 35630 92717 85101 27371 83732 117288 22552 21047 69211 25429 62922 125289 40188 19622 115052 37489 44853 172000 16259 73421 121731 21632 126079 110065 34761 40261 74011 35590 48501 95015 34770 67604 122585 17743 71855 110737 24621 102418 69371 44236 60804 80831 24225 114851 150970 39687 68156 89234 46913 133294 46576 34820 19782 123597 34939 90638 88431 24585 65628 145347 32537 125337 93617 34259 107347 indole-3-acetate 14077 1482 15218 17640 1556 36966 16645 3828 22084 23355 4900 16325 23261 1115 30248 14841 3156 12913 22730 6793 12120 17596 8119 19642 23638 1308 48972 18476 1667 27694 21112 9503 38373 20743 7803 15937 19002 2372 13438 23964 1716 11736 26895 2261 18413 10247 2643 14403 13057 1797 18757 18542 3443 12127 11969 1675 25263 15677 3946 99336 21771 4983 19235 13273 1990 11691 26103 4428 18899 27294 3870 19940 hypoxanthine 18357 9432 36570 13085 8342 4848 49868 13042 51817 72828 15684 32484 38757 5155 48337 25658 10007 28812 39146 27767 44965 34350 12784 21017 41758 4247 5410 52033 3325 28212 61009 2749 12341 70865 13526 8715 17140 3057 41468 69697 7283 33436 62843 8617 45439 57532 21592 42799 34693 2386 31990 41821 9052 9925 42610 9785 32496 34665 16274 7155 41956 19345 49012 49320 7686 1575 32544 26489 27527 30103 16699 56026 hydroxycarbamate NIST 19373 7289 11681 13789 3832 7568 16646 12801 9232 20304 6175 4863 12886 14668 17413 5146 4656 6351 29949 6817 12978 12559 4924 13764 5838 8582 15540 14344 3619 7740 12952 3858 11544 20494 4966 6996 7880 3528 2437 5502 3510 6530 6745 3835 6776 18374 3893 5054 16913 11279 9073 10604 8582 8726 16598 4884 17393 13236 3939 8088 13732 6489 6971 3363 11583 5589 11943 7579 14635 14908 5076 5563 hydroquinone 1143 987 2644 2229 878 1372 3394 1589 1566 2998 2263 1449 1369 1791 925 3330 2744 1747 1296 776 969 1662 1120 887 1338 700 787 1600 1005 1399 1461 372 974 1373 534 890 1945 762 1654 4362 1696 3570 3876 1956 3855 1142 1791 1494 1357 1096 2001 1173 2904 1695 828 1160 1716 1931 2181 992 1502 2226 1405 841 1146 3063 1527 1063 1112 3601 2748 4394 homoserine 3590 2895 3382 6226 2076 3937 3751 2286 4910 5234 1830 4117 3973 2458 3561 4053 7987 4629 4052 2002 4956 4119 4301 4052 4712 1903 3061 4660 2948 3599 4380 2796 6056 4106 2782 4928 5707 2506 3916 5165 2257 4285 4926 1624 4084 4231 3116 2631 4844 1856 3618 3201 2232 2664 3812 1845 6382 7620 2162 3930 4062 2057 3591 2951 2139 7098 4484 2404 1986 4262 3023 5076 homocystine 347 691 461 3209 657 3701 2218 269 929 1045 817 777 1017 618 1565 644 964 320 2517 620 2029 834 358 2859 520 1098 3678 550 709 2315 1068 625 2687 2612 603 3728 218 812 1033 1466 612 3091 673 499 3015 715 1245 2327 674 762 1071 382 1535 259 2579 753 667 2191 1266 2996 450 862 1779 466 549 861 952 613 2810 558 705 460 histidine 7866 3935 16572 16522 6798 10546 5576 3973 10498 9201 5001 10763 6802 19540 17258 10912 3784 7005 7477 6758 13301 10629 9208 18936 7270 17494 15085 6931 34521 6068 15369 9621 16289 14064 9286 17905 11438 75494 10305 7026 6143 4566 11939 25210 5793 10373 8815 7611 5457 15939 7669 9021 5733 9352 7137 12505 10154 1799 20605 9183 5331 4825 7715 7549 8173 6106 13585 4099 4710 8650 4428 8876 hexuronic acid 648 22436 6708 3680 3592 1323 1536 726 2566 2887 2296 1204 2272 37022 2177 3785 15533 2062 2340 1841 6248 1856 1772 2860 1367 78735 2686 2136 61128 1314 3183 1623 3388 4666 2548 1996 5720 31188 2447 339 11175 1692 1643 12689 2096 2018 5407 1532 1616 22099 998 1088 2590 3122 4640 4841 1158 3432 2914 2740 1531 5424 1508 3824 27034 2237 1454 1166 5354 1571 9731 3552 hexitol 1069 2014 1097 688 2121 646 806 1517 686 1036 415 417 899 4131 584 586 3096 491 1537 387 1403 427 401 240 1101 4726 1354 945 2834 1311 763 287 398 709 942 381 1136 2458 453 832 2858 805 535 1949 1242 383 544 390 622 2221 693 1150 2822 410 636 363 1087 1171 1590 1986 721 3022 965 693 1336 606 1910 1563 884 449 427 601 hexadecylglycerol NIST 11502 1776 4625 6423 3079 3302 5977 1328 3343 5675 620 1897 5134 3235 4273 1723 3769 1970 4332 2353 4874 6021 3860 5447 8295 3286 5269 11689 3838 4519 5923 1417 3559 9420 2783 3142 2727 2354 2692 3589 1996 2307 2289 2769 8325 12350 786 1246 3823 1743 3353 3437 947 1656 4533 678 2040 6512 3580 3675 3410 1175 4418 3592 1632 3252 11360 2042 5882 3526 1406 2959 heptadecanoic acid 33067 13373 14720 27203 21008 17845 24665 15287 25973 23467 14175 20563 22457 12647 30548 12184 20664 12006 31069 10851 33636 18412 8750 23668 26937 24221 19953 17726 10230 16469 21249 14110 19515 30509 25240 23365 30429 13313 16359 19958 13697 16723 15051 14194 16333 24745 21085 18772 16182 16503 16039 14365 5773 19581 21408 15961 24407 27217 23457 28753 16356 8103 16243 14535 27071 27973 29035 9800 24216 15044 5712 13356 guanosine 760 112 867 131 204 203 152 83 799 275 115 201 1615 159 264 1284 362 272 1681 158 415 1532 607 227 633 180 204 421 154 309 492 86 321 385 101 204 5048 86 2185 671 122 1448 180 109 631 394 133 629 308 167 740 1041 127 1721 510 80 2636 1072 145 206 387 148 855 1498 228 3843 215 118 280 700 106 471 guanine 543 2510 714 799 405 329 928 1400 1301 932 306 1558 1341 1033 694 3844 1878 2043 1440 508 916 815 404 822 1075 946 579 820 1640 864 784 1117 840 1205 969 792 693 682 1902 742 637 2066 161 455 539 983 780 512 516 816 900 768 660 887 954 1034 1618 1094 1467 782 502 952 752 918 738 3248 1010 2197 517 788 895 796 glycyl-proline 27833 8938 20291 8372 10749 5592 20194 9557 15435 13641 15653 13363 2629 15097 3452 17060 15196 11391 20957 15245 4539 12214 15680 4594 12234 12283 3756 16378 12716 17943 6950 911 3388 12038 11115 8432 3825 3711 14680 13583 14113 16696 20790 18749 13336 12764 11768 12769 1459 17609 10786 27204 16885 17282 13788 11737 1841 11896 23399 9087 22720 18446 6434 14506 14785 29936 7206 20183 1436 29182 7270 9301 glycolic acid 14181 3722 11119 21363 7425 13573 19897 6385 17374 32040 12973 9035 23326 8204 16944 15906 11599 16790 21525 15553 17782 17742 18919 14165 20242 5878 11868 20613 6742 20780 15694 10602 19706 29445 15884 6864 14178 3199 12551 31260 8417 6843 17487 6545 17352 41801 14207 13192 16460 14876 13329 16736 7383 8247 15588 8430 15087 444 8621 14944 26244 17034 20144 18477 7270 702 20742 5442 12690 26015 8914 16516 glycine 42002 85476 62956 71848 52452 47508 51805 28982 59962 67055 35898 76808 66709 50082 69818 126461 31820 62671 43831 49930 82285 40546 65291 91533 46238 40085 79634 51581 133434 55830 70548 73450 87898 71206 80341 73734 132476 295600 118781 132686 76604 127185 64125 36642 90538 77271 50755 121285 40759 50281 53262 70095 24987 70269 48362 39159 51475 52985 53357 57056 57503 48295 65474 140133 52130 52765 57562 31048 52305 57051 41413 67813 glycerol-alpha-phosphate 1295 3532 1670 1482 4014 1351 1332 3979 1420 1561 3362 774 1320 4096 2365 2388 5548 1062 130 847 2093 757 774 1436 1802 2743 1263 1642 2535 1809 935 1234 1091 2070 1313 815 2587 5321 1075 1464 2957 1523 1655 3955 970 882 4000 921 669 3497 940 1240 3960 1224 661 3957 1980 95 3205 1762 1055 4780 1129 1047 4933 253 2066 4301 1357 1353 2865 1276 glycerol-3-galactoside 1610 4497 2052 3621 5765 1559 2316 5372 3053 4707 845 1487 5869 4786 2469 2166 7863 1362 3484 1466 2610 1878 3739 3548 3924 4810 6969 2209 8572 5889 2164 1931 2372 1845 1971 3087 2049 5718 2150 3359 7321 3001 1880 1550 1796 2082 1289 1686 1564 8217 1420 3304 7603 1499 2658 4917 1641 6798 3824 2335 2082 1862 3389 2368 6262 3173 2830 872 1576 1744 5983 2025 glycerol 280441 115037 244616 247223 152367 145254 358410 133228 345304 329996 138813 197859 401533 164183 200915 209639 157930 161580 448217 188932 372375 255333 209139 265611 326819 174665 309887 287304 187079 460503 342176 146415 204649 319745 171458 202373 246654 99938 248018 396895 168706 377807 279830 174841 333752 483169 201761 236931 205041 174028 279814 296160 156153 184887 354511 113624 304205 433127 119461 352797 340022 200496 337250 319911 203453 241705 406347 106406 286288 301104 159067 272222 glyceric acid 8108 3718 8366 7220 3797 8463 16060 7838 21364 10509 5840 7625 14817 5646 8943 5067 7869 5594 11929 9332 24975 7555 13154 14162 9264 11185 13287 10168 7325 21096 6868 6440 16515 16049 10078 11778 10729 7326 9756 11171 4246 18652 7345 5980 16287 20197 10004 7149 6130 7171 10569 6732 6604 5009 12582 7034 9257 40842 12467 14908 11604 5814 23472 8422 7267 12944 12297 4654 9243 6590 6102 6907 glutaric acid 712 411 590 1386 2368 391 896 3303 550 1641 1266 543 1567 403 470 805 2206 446 807 403 507 1093 573 447 785 908 462 1055 318 1245 705 768 440 426 1651 303 2124 2590 566 1492 530 928 613 947 672 1380 2228 519 974 1013 529 1141 4263 1390 982 560 534 554 3020 525 1150 682 661 831 1343 969 1060 8514 776 1157 975 573 glutamine 7027 13828 14539 9225 10546 14524 9667 11661 20047 5322 13569 27322 9769 22075 18031 9253 13556 14476 6978 12292 9883 11468 26848 19740 5778 18382 19148 5838 35076 13863 10478 15879 21507 8346 8563 23823 6835 8078 27845 3745 16420 6381 8620 24434 7006 7726 10212 19508 7356 16522 13326 14690 15049 18844 11221 33767 9137 2188 42658 12089 5318 19235 19624 11866 26828 9764 4065 18131 6166 12714 16531 4728 glutamic acid 114311 165116 76913 179885 269608 114776 121446 204973 87287 162374 329181 94578 144799 390125 435886 145002 169145 64560 136658 116078 223239 103019 140983 174846 95863 250811 132799 113224 318809 60403 118778 233347 171534 176202 408091 137455 144692 383529 72175 113327 162620 30579 116870 221942 65328 164978 328254 97873 103504 207471 80460 103932 226146 104649 122510 241928 91353 274191 470665 124299 135038 194261 80975 95213 291203 43556 270627 275893 69475 158193 306562 42755 glucose-1-phosphate 1628 7749 1618 1173 1774 1407 703 1518 1432 1161 1273 1378 2320 3078 1754 1858 2752 1898 2318 1064 1709 1990 1496 1429 1593 4205 1227 1381 2992 1392 1225 763 953 2363 1122 1351 2463 2052 674 1995 2350 984 1475 3793 1359 1619 2115 626 1745 3546 1386 3500 1952 1251 1758 1960 1517 2602 1782 1233 1184 1432 826 2184 3015 1592 1672 1228 1320 1970 1527 1754 glucose 76797 38130 459260 89045 82117 24841 48781 280766 241518 214534 8246 82225 355279 30600 28148 392734 122995 179067 257055 23287 39124 146855 106138 31188 334677 114555 54732 219162 87426 141726 197796 33687 27367 161235 48135 18291 180280 11348 128442 286126 29508 14245 397549 8212 128039 112831 29299 37446 120313 85809 81887 122742 54707 211641 282439 9810 230757 82657 18436 33743 125622 149126 264800 233866 49091 252563 125159 38976 134083 114911 22863 646042 galacturonic acid 873 12782 7957 6214 3399 984 2529 2204 1267 2842 829 698 3143 22718 1143 1026 3152 1546 4498 2187 1814 1088 5996 1138 1358 46515 1037 1431 34916 1094 3511 796 1030 3542 1345 1181 9331 18763 2177 3656 6713 1424 1801 7132 2515 1862 1522 1931 1290 767 2092 1406 3370 1156 4156 3012 965 2489 896 1683 1702 3879 4449 3411 15357 1059 2482 1375 4716 762 2030 6306 galactose 65905 29274 308074 80799 67288 19766 56259 237206 196884 179527 19078 68532 288199 39298 22413 323241 102130 149932 224630 32110 11892 123698 89666 24910 278110 105586 58961 183810 148528 287252 163560 21605 24099 130252 39870 8818 54779 7301 113379 125727 12446 38234 332430 4403 126216 93400 27749 28291 102098 69499 61410 101143 43141 167430 202159 17077 190677 46025 14208 39204 108442 41005 138029 194932 39907 235554 104869 30353 121530 93014 17026 493825 galactinol 1667 892 368 584 981 340 614 1120 780 792 824 522 1025 2317 662 704 3254 331 1071 823 756 618 959 455 895 2975 622 534 1636 1023 678 1178 405 695 896 303 518 1535 500 773 1922 653 562 2106 466 2135 1893 279 938 3985 745 796 2759 424 1050 1219 454 1244 1689 387 1280 2210 1951 525 1794 1050 1123 1561 592 2174 3385 339 fumaric acid 1200 599 814 496 894 810 1334 1193 1022 1768 870 758 509 1345 1717 981 1079 497 1531 1046 1760 1173 698 1198 1221 1176 1226 1178 922 1275 1138 1079 1202 1719 1040 854 1711 1444 866 1418 893 1450 1014 778 700 1461 848 759 805 622 865 1044 359 1844 391 780 1114 2323 533 1653 1268 1123 781 952 1048 1246 1556 974 1256 932 792 779 fucose 144439 3849 320277 41782 220485 8185 215042 234953 163789 194105 44512 73971 233563 230582 9159 67268 181812 141765 174447 96736 8359 148078 137082 13332 210903 837808 15420 179811 253895 50149 189668 82614 10579 101556 95693 10638 153868 74014 197963 233808 18016 78583 58772 18577 62205 137859 19276 89718 61972 58481 132230 75217 169428 48340 202202 157578 125031 50951 68870 17516 151166 71436 210188 156091 145177 62501 78233 1751 120553 61344 28210 264172 fructose 8530 549 5022 1964 21509 786 5019 1212 6072 8994 332 1513 10403 2600 425 4247 5802 1465 7209 1979 2315 10232 8149 575 36517 16376 2965 9225 4170 2391 21392 865 3068 26110 3884 1355 19747 654 1935 7037 11296 138 6077 401 7410 12533 5995 79 22024 575 2479 13867 939 2556 16638 324 4920 5242 1004 3936 21417 25857 3071 6125 16187 1702 9321 3944 8828 3479 798 5914 ferulic acid 740 2948 681 652 4344 137 964 3062 1194 1192 1089 1192 1307 3277 561 1021 3716 2407 1736 927 563 1011 901 424 1315 3453 1001 1202 1920 999 1236 562 481 877 408 385 405 2210 1673 1097 2952 866 1242 3420 225 852 1734 522 696 3733 1063 685 2235 688 861 1450 988 1072 1695 848 688 3853 886 1233 1681 2479 871 1300 964 1005 2122 2005 ethanolamine 50382 80260 46814 264 79750 311 47632 570 33255 41905 124795 261 55351 870 704 400 499 13693 74837 69523 602 42426 71841 332 42429 165616 564 341 55335 459 64316 43981 424 420 114438 28794 707 617 407 67081 65341 38748 247 108094 61643 95497 125731 33467 31657 351 53985 76619 126912 724 71288 79114 409 28678 514 343 93109 104054 57779 58925 117287 32882 47420 229082 53221 401 182796 324 erythrose 389 799 209 485 450 336 378 646 374 466 662 142 557 583 332 630 579 210 379 331 403 472 295 193 402 464 245 337 724 518 413 336 309 663 283 247 227 616 296 630 604 187 506 660 340 368 979 155 430 668 283 527 480 200 450 519 328 3179 510 287 449 594 243 357 430 2775 437 151 352 503 568 364 erythritol 2311 23818 11712 5017 31839 913 2176 22478 1524 3299 13219 413 4250 10175 950 24639 55678 10602 6023 1480 665 8072 2194 904 10615 18746 933 3408 23686 842 2872 4373 1432 21769 4113 700 18384 46236 852 19062 27278 1802 13310 25994 7373 2297 24525 1692 3542 24856 1255 5716 29390 8797 3490 21208 2312 907 24190 928 11142 31880 2939 4025 23870 10246 3118 23150 3339 4989 20722 10345 docosahexaenoic acid 48544 988 10504 17299 2323 10281 16055 2456 8031 15833 1605 7393 16536 5401 31581 2173 2630 3458 17520 9937 30126 13147 12968 21208 25761 5330 20496 22513 3499 20662 14823 5222 16575 33641 8676 10666 8587 1481 13164 11549 3118 11504 4356 2601 23998 32706 1527 7711 10335 2472 9418 7190 1496 3147 12506 1433 11165 34081 5486 18520 14704 1472 2105 8971 2885 10141 24189 2669 14026 6307 1492 6805 dihydrocholesterol 1960 765 923 1360 942 1100 2313 852 2152 1789 870 1135 2384 1538 2355 1493 1112 732 2371 650 2048 1667 1256 1649 2234 1194 1609 1476 1058 1634 1596 630 1710 2012 732 1149 1308 587 1225 1659 806 1297 1955 719 1330 2400 1369 723 1017 736 1300 2089 739 978 1265 556 1665 4691 881 253 1709 1105 1079 1075 774 2462 3172 636 1789 1458 829 998 diglycerol 4894 6050 3445 5088 7519 808 4693 6287 3849 4818 5556 2977 6067 6870 5208 5307 9077 3233 4541 3126 4301 3212 2355 4259 6085 5765 3059 5854 5223 6204 4268 3491 3628 6336 889 2750 3445 8845 2470 5459 5965 5438 5098 6793 2101 434 3495 2385 3381 3406 3187 6564 6397 3477 4212 6465 4400 13306 7553 4579 4578 7692 2858 3560 8041 7822 5500 7020 3799 4632 5399 3022 D-erythro-sphingosine 29549 975 5138 5098 2539 915 6805 1801 3173 5738 988 1878 3592 9472 1735 2400 2436 4646 4520 4869 2565 13410 15644 1968 8969 3756 2811 13372 18571 3618 2526 1114 2036 7165 4458 1630 955 710 4518 4913 3755 3542 2281 804 5696 11023 707 3615 9638 2530 5267 3630 1046 3573 4557 672 3114 4867 9162 3092 4890 873 14801 5973 1622 10196 4850 3701 6226 7354 2493 6632 deoxycholic acid 1547882 2164 149001 429305 2043 872 344853 2962 220328 420927 1273 252890 410869 5363 5052 256743 1770 224323 287558 413873 266914 568260 2325 219625 608105 2292 103996 578156 6676 1084 291671 77424 267037 314840 98721 72385 110916 1028 3037 181120 1647 328482 388221 1019 335307 147725 3020 89496 674640 2284 255829 336406 2391 137206 126146 733 271029 518563 5615 6201 211047 934 162728 382770 1232 351079 390446 6615 756630 225249 3855 586650 daidzein 270 11150 9333 273 9026 268 617 7064 1035 465 10194 650 1746 10903 236 8454 6143 8679 602 2556 368 5277 3987 766 411 10928 268 473 11387 498 251 2564 276 548 2351 217 719 7471 7004 15926 14733 5301 6786 19774 1103 921 15777 397 7010 8394 5554 592 4542 7579 539 11174 646 712 7797 445 2938 9764 5369 9464 10396 14144 448 1659 794 12605 5192 15651 cytosin 537 2081 367 2200 1012 2016 4625 2286 2166 1085 1035 810 1255 3052 6602 1299 1877 1834 1487 1791 1128 691 1480 5811 1072 2221 2305 1600 2356 1316 1423 1388 2128 2841 1818 4700 1191 1607 779 868 1285 666 3740 664 1371 3069 2848 276 699 2523 774 1057 1266 740 1241 1206 1564 727 1255 1734 846 2760 851 684 1518 1108 1474 1653 4390 1087 1185 781 cystine 808 2923 1536 886 1132 602 1608 906 362 1030 968 474 1434 3889 462 947 1553 669 1282 615 462 759 552 249 1566 7458 488 1200 5674 3602 1085 653 437 582 682 665 1152 2712 961 1948 3600 1499 788 2009 1347 1366 1097 969 596 1743 903 1440 586 673 1082 2697 883 980 1831 547 1190 625 1235 1184 3176 1009 2080 463 1267 846 993 1528 cysteine 2450 14871 2567 4139 16922 1722 2796 14287 1086 2520 14923 2223 3038 10173 3496 7021 7194 3003 2807 5365 2520 2143 3849 2251 2850 9287 1616 3844 16686 1992 2724 5442 2567 2542 6160 1935 2832 26048 1597 2881 14529 1095 3960 11262 2390 2313 15337 1420 3101 11634 2274 3327 12120 2946 2538 22389 3150 738 13486 2878 3081 8631 1325 1840 18351 1354 1125 5405 1790 2307 15937 1298 creatinine 1376 7258 14103 14181 9255 1014 1223 6446 4242 1178 18103 1411 8272 8699 1243 18190 5485 9110 1373 18305 1600 2028 52304 2098 2384 8021 3021 1696 6695 2121 736 18710 5172 2684 25585 1289 19777 23425 10277 12847 9668 5237 10340 18095 13054 1111 23093 2629 2346 4177 2473 3535 9192 8958 762 10697 9599 2691 4584 3291 2505 11368 4163 3258 7976 7714 3772 5125 1485 24666 18186 8682 conduritol-beta-epoxide 382 127855 682 508 92876 904 344 172793 893 324 32474 274 563 299529 527 12069 239302 132 527 40041 628 369 168679 627 354 261018 644 301 180398 1096 372 63681 383 659 36348 704 1119 63902 3903 1249 216709 537 1106 193951 820 888 96389 410 357 267874 442 599 274817 2046 391 78217 887 404 95062 665 633 209686 470 339 105561 793 400 101583 540 2079 202867 716 citric acid 439 523 380 292 912 392 380 405 791 536 281 431 1038 950 515 449 680 170 507 438 935 665 234 348 704 881 950 447 692 559 609 239 397 970 209 436 659 796 337 374 1059 318 283 2135 237 1314 341 310 504 556 672 4346 548 352 617 307 829 356 343 585 409 804 360 277 939 310 510 346 379 300 168 367 cis-gondoic acid 1312 342 246 685 363 640 678 244 709 653 369 541 742 513 1171 241 328 262 998 437 1501 373 220 925 1108 418 751 789 458 654 368 155 442 1221 740 713 454 254 428 402 359 756 409 382 494 727 304 598 346 272 380 421 168 381 703 287 458 1685 345 848 506 232 608 453 328 692 1033 215 624 332 181 314 cholic acid 3175 288581 16104 4082 175676 25417 1849 62504 5130 6322 63944 2367 2485 207366 71273 166782 165155 125511 2549 1494 9197 13399 58345 8541 2184 56088 29116 2933 318640 42322 1456 11151 7799 3246 56782 1883 2110 168469 69333 2849 110785 6631 6903 58720 1706 1309 121620 1758 13634 80350 2024 2575 70589 10278 1221 43650 2302 3109 71751 64135 1740 93624 2030 3042 168021 24833 3320 229826 1267 9764 206895 95346 cholesterol 170938 62006 55654 103904 75299 58381 184462 69284 140305 177909 32531 75500 129054 125010 136791 72703 82855 46103 149365 73689 152213 117397 88124 110617 156904 128501 73778 132194 146078 83947 110285 64782 97972 195152 83476 76536 87209 42539 71476 119578 73697 128302 166125 85604 190836 249381 61852 70981 75261 52181 90243 100350 37103 51653 99364 50215 111154 321230 71488 87152 104432 47561 87172 78846 73759 178799 176596 43369 108556 85097 59652 65681 cellobiose 11609 2591 8539 5457 3879 3691 11404 43182 12603 18084 1738 8231 29526 4029 8648 28495 72672 10242 25938 15239 3015 15190 2277 2557 29788 5109 5063 10847 16173 6712 16601 7857 2701 5774 13502 3304 13562 3553 8821 11651 4212 4899 28091 4673 3376 2201 21815 1087 9265 3648 11229 25493 23582 8933 20868 3164 13870 14969 12783 2393 11615 89792 10658 15483 3800 20781 18770 2808 13140 12987 9495 17595 catechol 890 149 255 3538 137 2892 1174 283 1545 3038 151 1472 2707 210 931 764 230 959 1310 734 713 2539 1975 1053 1147 201 1970 1253 240 777 2078 782 1575 2214 968 1803 1615 159 2265 1908 292 2578 5343 254 4848 973 361 961 2994 196 1341 882 270 3188 685 157 2813 2507 213 1134 2632 458 2283 2213 180 2339 2957 376 1332 937 317 2468 caprylic acid 7925 996 5577 5854 2566 5314 9130 1340 13771 5888 2157 5933 13144 2208 7830 3139 1775 2970 18897 5962 21635 4085 4849 13154 8065 1901 9830 5840 1952 12973 4702 2079 8946 14887 1463 11948 2097 1167 4788 10377 1643 7240 11854 1749 9124 5725 1938 4161 5009 1664 9743 7368 1310 1743 4528 1567 13781 19799 1414 12014 10541 2027 8109 5546 1963 7987 5681 947 4290 12719 2364 8585 capric acid 2353 421 1433 1761 524 1375 2543 603 3163 1922 755 1399 3324 816 1923 970 799 953 4204 1477 4132 1302 1117 2686 2429 934 2113 1670 719 3359 2424 760 2260 3913 549 2516 1090 643 1438 3411 703 1499 2432 234 2026 1997 932 1252 1677 568 2265 2137 599 764 1484 545 2606 1424 582 3002 2604 854 1247 1492 762 1128 3297 482 1368 2011 684 2252 butyrolactam NIST 5364 2435 2453 17913 2659 3372 4611 1935 4224 4141 2540 4710 9191 5064 3485 6482 2479 2771 8820 3395 4346 5548 4546 4432 6331 2789 5128 6568 4775 4768 7853 2894 3422 6926 2014 4590 4351 1678 3400 9198 5048 8860 6042 2815 2984 5778 5100 3290 5223 3316 4108 5431 4367 2463 5853 2692 5918 4049 4127 5419 6764 2962 3751 7148 3469 3541 11196 2352 3629 9359 4231 3547 butane-2,3-diol NIST 3274 99654 2451 2699 66839 946157 3268 177389 248733 3568 43682 1978 4704 112724 19540 26019 60688 6018 5202 6080 14081 5506 2882 20317 4382 104673 5306 3486 81563 8313 3108 1848 397462 7200 3362 8133 2181 73860 3714 5832 129727 831 8083 226859 2839 5989 53595 2027 6794 207742 2146 3585 50098 2762 3027 109076 3681 74843 42505 20343 4628 141783 3401 3144 83183 4113 6495 4516 2119 7716 68764 4870 biphenyl 4823 546 1353 3811 1076 1951 4705 820 1712 2722 557 2243 3063 932 1798 961 591 821 3170 983 1990 1833 1651 801 3169 716 791 2587 1158 2449 6573 652 1440 1927 470 922 1953 1173 775 1687 1056 4216 3084 1152 3159 2415 1153 1111 1334 654 945 3199 1760 993 3831 1806 2112 2624 975 2026 2735 734 1019 1368 629 3372 2399 816 1966 1709 1160 1048 beta-sitosterol 41252 38547 24089 38234 41027 38741 44702 30810 46337 49456 31116 34106 68388 29869 61036 51006 48325 22758 78002 29540 75619 50213 16023 39843 70745 26507 51299 44574 22932 60536 65605 23240 48735 63332 23937 35851 47660 22485 33685 55947 37877 71239 61399 29581 31012 36711 54253 22223 33580 34755 46616 56635 35286 28947 35589 33380 49415 136596 26073 72498 49126 41400 28519 38645 46072 74152 58034 28092 49437 37055 31944 36483 beta-alanine 58958 1201 4494 70057 744 66770 74065 4999 16620 33345 931 10614 55420 549 71932 8098 388 4127 64249 25562 25318 60459 26018 65325 81679 243 87800 179463 445 51366 30295 6049 53238 62120 20559 62975 41907 1216 16068 23202 752 32787 21577 414 29023 203168 1775 22427 69881 752 34925 119833 1006 20260 54718 1074 29069 101554 636 47976 109956 3730 28203 31786 2926 22354 98350 28256 27005 44871 10318 8188 benzoic acid 12870 4502 9406 36487 7042 19289 18955 8118 33653 16520 7259 15181 35524 8266 34139 14054 8166 9168 27035 12055 43503 13338 9407 17734 18248 6213 36619 12728 7030 24009 11999 10749 40550 33022 7654 23382 11638 6136 15056 37393 5822 26307 21073 5632 16209 14282 11153 18830 13711 6507 14244 15174 10093 14517 11205 9692 33847 48217 5748 55367 17808 9592 17367 13436 5357 16529 25411 5124 40398 22234 9405 17509 behenic acid 26911 8073 7563 11916 14106 6598 17039 9943 9246 15574 5630 8485 27314 33623 8793 7854 21399 6643 15080 12039 7552 20544 15311 9969 24641 18017 8359 27089 24517 16857 10554 10963 8597 14072 8520 8481 5337 9408 9831 18397 7970 9167 1437 6173 14250 37951 8169 8467 15935 10421 12200 20863 6086 7443 15798 8587 3974 29735 16919 14474 20008 4824 12834 13339 9905 14459 24043 7519 17712 15952 8097 9031 aspartic acid 15217 7978 18945 19014 14311 6590 11020 21153 9426 11074 12473 9530 7125 32799 44831 13693 5102 15904 12202 19357 35640 9483 23840 21566 14478 29522 15911 27936 22209 7029 12659 34966 28426 17919 40265 9813 37552 73918 14841 10483 14988 13890 14904 12142 7878 42910 12250 15588 15041 16223 5747 14990 9246 53314 8469 16710 6886 18404 22205 13854 18523 11626 5585 10797 16003 4114 17221 15072 8167 6930 19613 4786 asparagine 2242 8249 3344 2044 12625 1460 2142 6551 2749 2109 14133 3411 2610 8664 1147 4810 1429 3226 1957 2166 3767 2019 2184 3404 2928 7779 3243 1927 7681 2134 2704 3181 2854 3293 3379 3249 3214 13658 1523 2486 8087 1555 3844 6579 2005 2251 4651 1358 4048 5796 1699 1693 5543 4061 2894 6305 2930 5906 5369 2960 2508 7232 1997 1798 5640 5776 2451 7329 1757 2429 6089 1678 arachidonic acid 92848 8335 26999 34956 4299 8998 18432 7690 19987 27796 4879 8093 19677 25130 18464 8309 15483 14930 14147 3867 13338 23156 17959 10606 42007 30248 16302 41056 36152 14138 17753 7280 9783 20533 11001 9430 8246 2576 16438 26140 15266 13036 7887 14898 25363 29957 4829 14078 10100 12777 10438 9690 2391 9267 9184 4571 12840 31402 20560 11363 14008 8714 21426 15477 7779 20843 19330 7011 22979 12547 6857 16465 arachidic acid 8464 9648 5882 11242 14201 7833 11441 11934 11943 11061 7849 10208 9001 30849 13463 10591 19736 10558 17408 8743 13071 12790 6271 8993 17855 15273 8025 10575 19162 12504 13039 11280 10955 13969 8163 11515 9209 9632 9166 12257 5163 11597 9139 7865 10557 13460 8493 6860 9726 12119 9803 12100 5340 9666 7564 10847 14103 16451 16055 14323 11418 5471 9215 10620 13033 17401 14307 5500 13199 7405 8814 10116 aminomalonate 1176 4088 2701 2111 1048 1187 1155 1067 1414 1590 1276 1055 1187 2456 1501 4588 636 3168 986 1036 1304 1612 2647 2031 978 1455 2225 1725 1197 1321 2176 935 1519 1805 2373 1961 1991 7175 1978 2102 1120 3364 1598 1128 1400 2298 1077 2178 1557 2481 1562 1529 1003 3005 1648 1382 1296 1494 1853 1064 1996 1115 1641 1678 1510 2108 1639 1525 1382 2642 1605 1900 alpha-aminoadipic acid 1472 534 733 1503 854 581 1695 659 713 1093 589 575 1417 1247 996 1071 680 651 2083 1185 822 1239 1099 887 1554 672 649 1769 391 530 1587 695 843 1353 799 656 1198 881 565 1170 498 344 1184 549 891 1930 339 558 1369 747 838 1914 689 737 1484 652 1057 407 796 1058 1624 712 792 1109 388 319 1324 601 1266 1331 849 818 allantoic acid 485 663 434 9428 141 98 354 181 1356 346 57 1417 957 3241 610 1351 127 2450 533 211 191 1243 363 154 769 360 372 1115 2668 568 348 1529 163 574 5302 167 7659 8130 616 517 608 1242 273 72 504 594 71 1338 262 708 237 479 211 8365 488 83 3446 334 525 1060 375 260 1628 581 748 760 285 286 568 298 2124 767 alanine-alanine 11864 5769 29234 25950 14380 13880 12208 17800 31993 20493 22181 27546 12269 15828 17034 27209 12207 30382 11474 9944 15024 20663 45353 15965 28068 7843 12179 26300 12845 12336 16692 6863 13014 16306 8072 17467 16927 4423 11358 18139 7742 7511 17241 6403 19913 20672 21662 16244 23267 6318 32951 19244 17909 20339 13958 14297 24896 1619 25460 11678 14738 24006 26035 14083 13019 15510 12787 17446 8450 28548 9682 10277 alanine 955603 925893 1230987 1154774 952133 1030264 967625 794810 896767 969645 987144 1480696 552970 583561 1105932 1251608 526940 1535794 584552 1032756 1462981 740588 1277819 1476777 539755 468525 1052316 750168 734701 708760 1229469 1522009 1598758 933056 1122035 1156782 1297144 918004 1172785 1027922 887758 557181 938627 609521 1234487 1031560 899568 1458240 1007799 575112 964760 864851 973957 878676 1076072 1138915 819715 321373 787349 934411 868558 629698 1024270 1096981 1101613 271933 626918 1134381 1009438 768058 1148974 758803 adenosine 761 142 528 584 608 321 668 263 1058 650 327 376 946 320 514 1801 1422 469 848 302 1095 1624 691 419 1315 301 811 741 594 782 1173 268 538 1448 316 442 573 241 992 732 280 872 878 242 660 723 328 222 659 325 755 936 538 651 935 301 1779 697 263 910 942 305 475 1520 473 2658 306 311 636 923 272 276 adenine 2452 8964 3348 3794 959 1701 5153 3569 7763 3119 1449 4766 2791 1720 4437 8741 10769 8809 3553 2327 7110 4370 1686 3381 5315 4126 5966 4535 8395 7371 6113 2297 5118 6264 2458 5041 1562 3344 3567 2593 3352 2079 5782 2391 2416 10651 1219 2181 4820 6532 2041 2288 7761 2252 9499 1618 4359 3366 1971 9303 2953 2399 3831 5609 2278 4365 3855 1477 4081 3467 3827 5878 acetophenone NIST 8773 3738 4226 7585 4886 6079 9637 4243 4326 8752 5712 6214 10927 7378 9119 6560 716 3470 13222 5229 12411 9386 4210 7876 13419 7634 8089 6497 6067 11162 8934 4009 10045 14000 4742 6393 7195 3836 7276 12493 5513 1901 6609 6719 5888 10134 7223 6422 6535 6246 8326 8052 4912 3694 7377 4523 10766 4030 5340 12860 7468 7283 8232 7979 5998 4719 13393 3176 7541 7671 3032 8246 7-methylguanine NIST 2571 458 1544 1967 513 1274 3087 780 2576 2722 881 1802 2075 654 1701 1508 1180 1266 2857 1251 1516 2128 1625 1646 3146 629 1476 2964 494 2519 1989 1189 1423 3212 1430 1963 2081 605 1585 2903 555 2025 2265 839 2798 3770 1275 1618 1877 772 1864 2901 559 1813 1990 755 1940 2992 974 1661 2663 1022 2403 1967 427 1224 3834 893 5953 2354 1076 2086 6-deoxyglucose 3128 8344 65329 47541 24482 27904 32156 15935 24305 41343 22610 11648 48180 44870 20466 53845 22406 48518 57100 19735 18770 19369 53494 18961 23657 52260 25280 25030 49277 33069 55460 5176 18077 48981 7753 24559 35812 20273 41037 51024 9767 206309 24081 11852 45900 20283 30138 25581 24394 17387 38423 33882 23164 23375 88845 14508 16090 143317 28829 17119 35232 45526 86242 78271 13641 179594 37636 8349 92409 15310 15132 160130 5'-deoxy-5'-methylthioadenosine 267 312 106 584 444 510 234 362 277 227 504 128 269 490 1201 562 488 120 324 725 505 167 82 615 195 488 554 200 579 385 172 460 488 524 715 343 291 367 176 285 386 241 436 421 116 271 566 183 97 410 157 186 508 87 141 318 466 719 718 325 174 530 94 134 434 251 608 427 180 185 529 130 5-aminovaleric acid 513660 269395 832438 1202522 795510 1673497 909357 350246 1135001 843064 937037 669788 1027318 365161 1386296 1139017 417562 777627 1000601 470552 1053479 1084691 650545 918248 1013536 401699 1033221 1172031 173881 1083531 773091 517971 918650 1447712 480217 1183686 434194 627476 466512 775661 330767 1043659 986533 1029970 837994 1112640 678485 1105101 1068559 544567 1280315 899848 524575 812998 811339 789918 1838071 601984 362641 1056056 984972 519034 878010 543570 572497 1195310 1169263 458668 576144 1944984 539233 801268 4-pyridoxic acid 1006 1117 444 313 1069 495 828 1442 667 548 535 586 937 4173 649 697 2187 340 1347 656 583 963 1550 595 320 2278 694 329 1723 2020 726 409 590 608 375 690 1045 1040 509 1183 354 616 1155 1588 552 276 411 376 650 2131 833 923 2373 548 588 894 863 932 1037 796 950 421 674 711 950 416 873 262 523 1230 1865 772 4-hydroxyphenylacetic acid 78303 5046 43386 27466 7869 61252 31470 19013 44236 27660 23309 21157 29940 19423 54306 57580 18879 31947 44930 34153 48512 79397 41632 65296 53871 14141 105898 40476 2564 103984 62591 32581 82784 42535 25628 70740 22813 10049 42153 56242 5285 23113 87467 7881 43164 41639 17157 34960 27528 160 31009 27723 17793 43976 47018 7446 50767 19711 18715 104601 123186 24795 20793 21396 4864 27886 72106 16726 94490 56577 21415 18054 4-hydroxycinnamic acid 1255 15880 1419 1342 4913 1160 1406 22582 1608 2120 5549 2517 2227 23377 1640 2191 4522 1127 2014 5080 1411 1488 22395 1027 2012 11201 1647 1528 5761 1245 1765 8035 1532 1636 4603 1118 1530 5072 625 2443 26969 1402 1637 24816 735 1447 12468 970 1381 33944 1281 1596 33657 1446 1366 10936 1702 1465 13352 2431 1165 25903 1467 1938 13511 1751 1166 12545 1716 1813 5462 1847 4-hydroxybutyric acid 10221 3799 1989 2596 4770 5633 1833 4942 2823 1678 3865 1627 1814 3200 2302 2887 3004 1755 1730 2692 3333 1170 7318 6454 1763 3859 4551 1469 3592 3519 2430 3929 6761 3032 3535 5187 1403 3622 6025 1754 2972 2277 3165 5175 2801 3229 5890 1578 2100 5067 1972 1843 6759 1213 1638 2598 2378 4214 3205 2190 1206 5232 1892 4615 4020 3592 1554 4650 1297 4719 4089 1705 4-hydroxybenzoate 1089 5716 30218 36033 7678 12953 2016 18369 3027 18745 14260 1689 3577 5158 15212 25492 15130 7706 2519 2103 3381 2594 2391 14986 2343 4515 28639 2611 3482 2029 20755 6447 16168 33297 5739 17039 36002 7138 6599 57647 6833 6703 45350 9325 2895 3425 11849 2916 3454 7749 18817 2998 13348 4378 1748 7985 4074 2459 11497 33029 2020 14108 2439 11302 6301 15331 2466 10636 2318 64507 17942 14848 4-aminobutyric acid 6848 912 1268 8371 718 4464 5945 895 5048 7014 928 5433 11170 10973 2702 6326 1086 2791 5869 1610 2331 6516 4213 190 6834 1704 5965 5615 2138 3618 5180 2017 1894 7179 1459 1573 5889 1650 2600 6607 3506 3686 5750 1842 2434 5648 3310 3862 7916 3001 6742 5633 10461 1658 8468 2095 6878 2841 5998 3585 5674 1330 5422 4415 3724 2636 20586 2837 2395 12850 5674 1953 3-phenyllactic acid 1250 41625 3488 5868 27947 26814 2874 33163 2943 5351 58071 3458 1036 19422 12004 22508 26836 4821 1160 13289 12837 1589 16741 20992 621 19172 6819 1082 14220 7989 4306 29324 14065 6453 20424 15348 6806 38465 9093 5289 26689 10187 1617 38972 2241 2804 54631 7158 1659 26395 3560 2353 38436 3193 1744 48746 1561 3377 35635 6457 1774 48463 5172 2733 28278 9480 3492 25628 1598 7204 34944 2528 3-hydroxybutyric acid 3027 11586 5046 4438 237 13042 9388 810 7371 3276 2712 6196 5489 4681 12320 3729 4499 2469 8128 3955 8104 3500 1622 4937 9617 4416 10563 7759 990 8120 7184 2735 7454 10079 1165 2366 3067 6970 4544 19865 7224 34489 18234 9901 2449 11140 1468 2922 4168 7156 4380 6444 5812 2558 3202 1127 8123 50349 731 14259 5106 1618 4292 10391 443 46165 14028 795 1754 13042 1725 2105 3-hydroxybenzoic acid 757 116 248 785 159 534 2503 151 2433 576 158 548 1032 195 500 264 199 409 663 235 686 350 190 581 785 117 546 1860 201 789 549 237 717 1319 262 524 392 124 290 513 171 533 504 194 753 3362 271 640 381 178 585 734 213 611 627 113 1192 965 153 1028 766 317 710 352 205 376 1474 132 8417 873 168 499 3-hydroxy-3-methylglutaric acid 180 438 173 181 909 164 190 3545 128 298 1905 111 234 4425 304 410 1743 144 249 604 265 95 1279 145 172 1414 103 164 377 176 251 1214 160 371 986 115 231 750 100 150 798 228 167 464 130 209 503 106 148 719 116 219 2546 239 153 878 240 305 3704 228 249 1124 97 105 811 112 252 1479 142 83 2106 96 3-aminoisobutyric acid 19257 369 845 36854 454 55405 6788 4949 2250 5908 7586 1664 7711 6164 38835 6228 509 1361 5175 5824 34328 9742 4386 34379 7459 210 31455 12214 8123 21128 6827 6523 32758 3499 5247 33452 6454 6548 6190 7489 460 2883 8828 409 6680 9272 2245 3436 7102 5586 3018 12448 5481 2793 8347 2719 2458 3770 7254 78482 7710 3380 2664 7228 1632 2204 20700 12971 7058 9913 2769 2291 3,6-anhydro-D-glucose 3708 1167 1392 3452 2561 1313 4100 1536 1882 3182 1414 1276 6091 1271 1591 5721 1728 1517 6778 3509 1664 4504 2750 1160 6680 1731 1674 5585 2333 3657 3368 1766 1255 5156 1940 1638 4066 1968 1595 6651 1498 1209 4729 1449 1705 3559 1990 1135 4026 2045 2273 6704 1471 442 4632 1102 2864 3377 1080 1659 5490 1072 1483 3827 1386 1145 4869 1251 1698 5893 1453 2294 3,6-anhydro-D-galactose 3922 1384 1669 4132 3004 1534 4482 1347 1666 3668 1551 1397 6465 1525 1963 5847 1828 1830 7881 3976 2095 5251 2999 2009 7217 1580 1897 6163 1644 4055 3611 2361 1556 5748 2069 1632 4517 2344 1891 7423 1647 1319 4929 1629 1398 4266 2375 1381 4510 1998 2643 7128 1802 1559 5338 729 3073 3480 2182 2064 6170 2555 1611 4000 1592 1288 5454 1517 1655 6746 1337 2207 3,4-dihydroxyhydrocinnamic acid NIST 1445 11232 106053 12276 12443 49581 2030 26363 5939 6876 17261 4211 2988 13203 22365 222236 25732 92290 2470 224738 2524 215542 172558 50121 2966 5524 54157 4002 3058 53705 4900 84738 42080 5218 111706 39694 156849 5985 166950 525707 10640 13987 379582 17547 17053 2761 29409 7463 104481 14943 68583 6325 24010 124690 2921 15680 8167 3105 21048 4010 2960 29602 67882 105146 12259 171309 4005 20501 2230 373768 17401 246893 3,4-dihydroxycinnamic acid 512 1059 600 1075 937 683 705 1291 689 1166 496 627 1047 2884 677 2257 2006 593 627 1597 1308 1275 970 814 745 1848 434 795 1202 1031 907 1122 930 1138 604 696 786 1012 807 1175 1311 685 1062 997 529 914 757 499 735 1197 995 721 1580 1069 539 806 642 870 839 553 1089 1572 779 850 1393 989 604 460 645 1094 1203 855 3-(4-hydroxyphenyl)propionic acid 18211 8474 45812 355326 25432 487433 18383 26006 269044 233026 24487 258138 128183 99922 531389 87303 22899 91237 36388 66290 69851 145737 45414 116883 89461 13195 472658 64473 17284 687935 66348 35371 143046 92183 36493 272213 121925 17802 334786 115860 6288 155582 302348 21218 178475 38284 18849 218694 140357 21487 154250 185818 29504 86037 57900 26522 353908 28869 28754 894720 162591 20974 130697 139408 14638 119577 82080 10825 91273 268775 35824 172912 3-(3-hydroxyphenyl)propionic acid 197094 1842 1944 226467 1325 117423 287076 1558 250573 215843 2120 165410 366306 1481 62527 13845 1097 54250 410768 26908 69705 149818 2928 127896 347485 1879 162514 285954 1403 143237 261529 25651 110996 250588 3039 135510 46601 4003 31898 3303 1508 115938 126200 1526 270167 126947 3586 154277 111737 980 142548 338875 1543 97735 227510 1642 321723 129710 924 142763 569367 1527 262855 150013 1341 14129 299545 1170 300759 82761 3466 67781 2-picolinic acid 2233 1501 1603 2482 1324 1484 2222 1650 2157 3216 1052 1699 2131 2878 2504 1510 1875 1254 2286 1406 2732 1751 1377 2509 2384 1228 2606 2212 2495 1197 2380 1387 2477 2829 1509 1470 2132 966 1599 2252 1056 2502 1865 869 1401 2508 2254 1635 2124 1155 1649 2260 1191 2504 2227 1052 2230 4390 1269 4489 3014 1401 758 1686 1251 2319 1956 1473 3380 528 1389 1752 2-monoolein 13025 4732 8593 9341 6214 4217 27320 8040 12333 13850 9397 12031 24671 3090 5848 7891 8954 3787 24090 7842 8827 11521 3648 10820 31985 3630 10912 18249 7117 15122 11499 2417 4731 13913 4463 10091 7334 4657 9337 8626 9157 17870 754 6109 7872 9169 6651 9512 6272 5197 5223 996 3490 5377 10370 3002 15497 19061 2736 17748 13767 8975 16209 13118 6085 6780 23452 2260 14264 11526 4048 14844 2-ketoisocaproic acid 1704 2745 2116 1630 3128 1052 2813 2852 1964 1616 2966 3271 2958 2908 1552 945 1402 1626 3093 2374 1826 2112 2251 1925 1633 2335 2359 2061 3572 3524 1113 1037 1575 1650 1984 1274 6521 1362 2281 3583 982 4657 1708 2883 295 1557 3115 1226 1783 2784 3591 2024 703 2312 3943 2748 2128 11195 2872 3603 1389 2324 2938 2225 3028 4100 2743 3544 4031 2113 3274 1768 2-hydroxyvaleric acid 5609 540 1896 4840 721 5131 4759 1297 4689 3552 890 2036 5736 8456 4326 2641 1080 2015 4606 1698 4788 4623 1886 4405 4707 612 5378 3922 11370 6488 3406 1476 4725 4399 1527 4639 2677 9128 2394 6496 754 8770 3486 952 4046 4221 1219 2453 3640 597 4067 5880 965 1883 3918 929 4856 21425 614 7589 6023 1796 4636 3387 887 8287 6764 1596 3983 4375 1497 3236 2-hydroxyhexanoic acid 2737 75282 23926 16050 53693 46410 4827 74593 8787 16181 102158 5288 2689 49327 20271 76916 56944 18728 2024 27380 28935 5638 54010 48940 1055 46292 19647 1289 39964 977 14941 49507 36263 22004 38923 23342 12854 69590 48528 16525 54319 26906 7666 85594 15542 3876 124854 17252 6228 45395 4877 3393 95048 14360 4309 79195 4423 40431 58876 10742 4650 111770 15478 3779 59217 59479 9903 34636 6731 20877 62531 10628 2-hydroxyglutaric acid 402 317 360 1345 569 2277 746 8379 294 653 4514 242 617 2021 3611 321 2640 213 566 478 1314 417 752 2107 490 705 589 351 269 624 878 1138 2097 1769 2024 961 497 1067 392 582 734 200 527 373 589 533 5348 235 442 1066 343 389 4384 396 378 1972 311 881 8293 733 591 2999 284 385 2219 185 560 10872 675 264 4897 336 2-hydroxybutanoic acid 4710 5608 23014 27122 17661 38995 14594 5410 24263 22518 22146 9275 5994 19113 17482 241815 9545 44722 4533 6526 35466 4732 17578 50229 3221 12674 16039 3633 7589 24725 13951 13838 51409 29404 4825 37179 21194 31165 39618 15952 9169 26101 17463 15909 18812 6955 25778 35982 4616 8023 6796 4921 24646 22072 6299 8737 11474 113729 14175 6860 7342 37955 16023 3971 9071 46386 8715 1147 7146 12106 7510 9859 2-deoxytetronic acid 1569 962 4699 4042 186 4677 1728 688 1852 2702 569 2346 6654 1157 2115 5653 1450 1046 22356 1072 1540 6033 14752 2324 5392 1333 3769 5019 1486 8108 2184 1203 1994 3674 1183 2120 5793 1978 6971 9858 1362 14386 3750 921 1009 1945 790 2263 5048 1247 1648 1250 1842 1855 2612 532 4375 49806 1039 2369 2129 892 3829 7343 526 8256 1704 543 1140 10816 737 5113 2'-deoxyguanosine 1090 289 600 1699 210 663 727 587 1956 1508 163 2502 2618 422 2936 2859 685 610 5591 411 3101 1650 50 1284 2319 392 2977 2206 230 5646 2017 1511 1042 3200 1230 1777 2507 142 1124 1342 262 971 784 213 497 983 320 433 588 617 1151 1793 666 661 686 133 9222 2580 206 4048 750 522 562 714 449 3274 514 364 666 1160 382 459 2-deoxyerythritol 4499 1833 3438 3975 828 4049 3943 3716 1870 2376 2499 1106 2533 1741 2806 2634 1150 1452 2851 790 1974 3924 1566 2785 2026 1759 4268 1526 1115 4401 3301 869 2731 4339 1762 3335 2819 3328 3069 2443 1472 4111 3275 3157 6497 1741 1934 1020 4948 920 4024 2117 4313 3725 4630 1860 5744 3564 792 3060 7523 1790 4361 3867 985 3684 10028 3399 3890 3036 1514 1628 2-aminophenol 853 174 714 472 319 979 785 544 891 922 579 1029 1126 323 308 1191 492 931 1091 324 396 923 369 328 807 284 480 862 287 788 728 354 366 1257 383 429 938 240 384 1904 271 1027 1275 324 1010 460 509 452 783 389 518 834 557 684 687 189 857 723 577 667 1399 475 349 376 330 1233 1104 449 497 834 515 230 2-aminobutyric acid 90013 8696 261785 161873 23244 204800 99674 3904 98321 160330 23641 344232 81042 7637 170120 312238 5847 380371 66893 55955 209946 120709 96172 130033 60021 6575 80502 83317 6792 44028 75370 42014 118174 91863 20331 119924 212264 62097 85394 129362 9127 165084 194283 17330 224329 74022 9826 326247 207685 5239 163571 104953 21653 249237 122729 7773 128286 36089 5304 127219 148896 8978 136646 120120 6031 136029 41189 6307 162228 133671 9035 136214 2,5-dihydroxypyrazine NIST 1590 1199 1376 1595 2074 1177 1346 1509 1357 1933 1344 1225 2494 2975 1700 1459 1693 1154 1787 1498 1832 2422 802 1497 1868 1887 1584 1631 791 2107 2032 1069 1401 2431 1251 1159 2949 2490 1127 2415 1254 1532 1840 1220 815 1688 1738 1343 1910 1899 1366 1522 1504 1572 1746 1353 2219 3263 1529 1776 1726 740 1434 1898 1678 1592 2355 1509 1341 2002 1474 1415 2,4-diaminobutyric acid 2066 457 2661 5025 614 3656 4102 560 1914 4340 1223 2115 9021 12349 2800 3950 842 4005 6135 4066 1021 6488 2565 1520 6278 527 2830 1401 417 3320 5786 2359 3456 5551 1252 1366 1888 523 2845 5124 830 3495 3689 825 2062 5410 2201 1412 5279 643 3459 7023 1139 2557 5502 592 4044 4698 1042 2251 6118 1510 903 3625 636 3032 2197 1214 2566 2905 1173 5453 1-monostearin 1129 1473 1777 1613 1649 960 3556 1536 2451 2161 1926 2469 2152 2403 1581 852 1666 824 2571 613 1785 628 775 2810 3878 1196 2453 1086 1963 1587 2157 1157 793 2287 738 3438 787 761 2391 2404 2379 438 912 2769 549 1578 1359 1975 907 1331 1305 1258 927 631 764 1267 2258 3604 2126 2409 593 993 3169 1866 1004 1993 1404 384 1301 1665 1190 2666 1-monopalmitin 2809 1294 4113 4842 3243 2261 10781 3610 7871 2751 6193 7385 2808 2466 2653 1594 291 1194 7873 478 4097 370 1699 5775 8931 3869 6074 2317 3143 2492 6446 1022 2459 4427 2234 7186 2930 2229 5159 701 7028 7719 4760 2793 1657 3631 2877 5822 1463 1374 1839 1397 1066 2928 4056 2111 4512 8578 2332 5311 4230 2898 10482 5208 1283 7503 5331 1344 5760 5712 1832 5878 1-monoolein 53341 13140 41089 40715 20572 25605 151699 31877 94112 41632 61168 75110 71419 8416 30760 14542 18649 13756 85283 17086 53965 27772 10827 84335 121857 8599 69768 39791 7204 61948 53060 11685 29636 55075 30331 81041 31263 25142 45562 30144 60356 113827 43694 30843 22176 37397 29946 74639 19925 994 21777 25938 721 24032 34097 15196 48582 113553 25466 113840 41732 32682 99932 60520 17215 32184 79555 6773 47840 51017 8196 60989 1-deoxyerythritol 3834 1271 3385 4717 1730 10686 3943 3716 3294 2376 2499 3713 6884 1741 2573 6758 2741 3873 5727 2187 1746 4060 3795 1296 4006 1759 2113 3563 1115 4003 2546 1716 1251 3321 1762 2089 6474 3294 3069 6058 4037 4111 8355 3157 6579 5810 3286 2194 4948 1783 3111 5367 3293 2632 4630 1860 5834 3564 2040 4247 6619 3298 3514 4434 2027 3684 9551 3399 3890 10619 2877 2581 1,2-anhydro-myo-inositol NIST 3396 2398 11209 3124 882 1184 1753 2938 10246 8916 2124 3499 12002 2565 1325 12138 2292 6096 11196 3072 1799 6358 4274 1234 12438 3251 1899 8557 1984 3083 8502 2813 1393 7308 1866 923 7770 2876 174 11477 269 2288 13547 2787 4482 4791 3239 1477 5218 3140 3500 4922 4098 7068 9175 2089 9659 1956 2403 162 218 3903 19580 304 1720 3237 5600 2570 168 4654 3042 17368 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantitated m/z BB id spectrum PubChem KEGG InChI Key xylulose NIST 553450 173 31632 85:1861.0 86:702.0 87:1148.0 88:324.0 89:10095.0 90:1041.0 91:452.0 94:60.0 95:96.0 96:155.0 97:114.0 98:195.0 99:528.0 100:1225.0 101:2618.0 102:774.0 103:9082.0 104:930.0 106:381.0 108:16.0 109:127.0 110:14.0 111:327.0 112:10.0 113:567.0 114:3170.0 115:1092.0 116:1102.0 117:15978.0 118:1867.0 119:1700.0 120:3.0 125:55.0 126:826.0 128:264.0 129:1798.0 130:91.0 131:1527.0 132:491.0 133:5046.0 134:701.0 135:702.0 136:6.0 138:23.0 139:35.0 140:117.0 141:192.0 142:1927.0 143:502.0 144:243.0 145:139.0 147:24713.0 148:5028.0 149:2526.0 150:315.0 151:220.0 152:65.0 153:26.0 154:550.0 155:126.0 156:229.0 157:190.0 158:134.0 159:489.0 163:1175.0 164:44.0 165:68.0 166:65.0 167:36.0 168:213.0 169:140.0 170:31.0 171:1546.0 172:1120.0 173:8785.0 174:1555.0 175:664.0 176:105.0 177:250.0 178:554.0 179:28.0 180:36.0 181:14.0 183:52.0 184:333.0 185:51.0 186:216.0 187:29.0 188:320.0 189:626.0 190:179.0 191:151.0 192:102.0 193:67.0 194:3.0 196:14.0 198:154.0 199:323.0 200:305.0 201:773.0 202:842.0 203:501.0 204:973.0 205:9917.0 206:2401.0 207:662.0 208:84.0 210:108.0 211:29.0 212:18.0 214:161.0 216:100.0 218:34.0 220:4.0 221:172.0 222:37.0 226:43.0 228:1.0 229:573.0 230:121.0 231:97.0 232:499.0 233:91.0 235:27.0 236:10.0 240:52.0 241:22.0 242:171.0 244:64.0 246:28.0 248:11.0 255:29.0 256:9.0 257:221.0 258:12.0 259:66.0 260:85.0 261:68.0 262:334.0 263:3974.0 264:1269.0 265:391.0 266:19.0 269:40.0 270:19.0 271:7.0 274:9.0 280:44.0 281:11.0 282:48.0 285:7.0 286:20.0 287:19.0 288:212.0 289:27.0 290:6.0 296:8.0 299:16.0 300:38.0 301:44.0 302:122.0 305:16.0 311:18.0 317:43.0 318:72.0 325:6.0 329:4.0 332:1.0 333:198.0 334:153.0 335:141.0 336:141.0 338:1.0 343:10.0 345:15.0 348:2.0 351:57.0 356:19.0 358:19.0 360:171.0 361:16.0 364:291.0 365:143.0 366:142.0 367:13.0 368:1.0 373:12.0 374:13.0 375:137.0 377:47.0 378:3.0 380:8.0 387:36.0 390:6.0 392:8.0 395:5.0 396:4.0 397:13.0 402:6.0 411:4.0 413:6.0 418:4.0 421:16.0 425:2.0 429:12.0 431:12.0 432:6.0 436:31.0 441:7.0 444:20.0 452:45.0 453:79.0 454:20.0 467:33.0 468:1.0 477:3.0 483:5.0 484:29.0 489:2.0 490:24.0 495:4.0 500:2.0 439205 C00312 LQXVFWRQNMEDEE-PYHARJCCSA-N xylose 543267 103 169 86:77.0 87:118.0 89:838.0 90:80.0 91:46.0 94:19.0 96:63.0 98:48.0 99:37.0 100:186.0 101:192.0 102:469.0 103:7719.0 104:659.0 105:379.0 106:26.0 112:23.0 114:254.0 115:75.0 117:652.0 118:60.0 119:80.0 120:23.0 121:17.0 124:30.0 127:70.0 128:49.0 129:515.0 130:102.0 131:344.0 133:894.0 134:104.0 135:66.0 137:49.0 142:48.0 143:43.0 144:51.0 145:65.0 147:2699.0 148:283.0 149:250.0 151:31.0 155:21.0 158:31.0 160:567.0 161:97.0 163:88.0 165:32.0 167:13.0 168:66.0 169:21.0 170:22.0 172:28.0 174:40.0 175:84.0 177:32.0 186:30.0 189:592.0 190:92.0 191:136.0 192:37.0 204:193.0 205:153.0 206:45.0 216:30.0 217:2261.0 218:416.0 219:145.0 221:41.0 232:19.0 233:86.0 234:53.0 259:39.0 262:45.0 263:19.0 277:127.0 278:31.0 280:13.0 306:12.0 307:531.0 308:161.0 309:44.0 319:27.0 320:22.0 322:17.0 323:30.0 333:14.0 339:12.0 343:39.0 345:16.0 360:15.0 367:17.0 368:19.0 378:21.0 383:16.0 387:17.0 389:16.0 396:18.0 411:17.0 430:14.0 432:13.0 477:18.0 487:15.0 488:20.0 490:30.0 497:21.0 135191 C00181 SRBFZHDQGSBBOR-IOVATXLUSA-N xylitol 567437 217 5857 85:22.0 87:53.0 88:95.0 89:312.0 94:15.0 99:38.0 101:376.0 103:3875.0 104:345.0 105:78.0 107:25.0 108:24.0 110:68.0 113:18.0 115:63.0 116:117.0 117:1418.0 118:103.0 119:73.0 129:1604.0 130:163.0 131:367.0 132:26.0 133:712.0 135:29.0 142:33.0 143:88.0 147:3295.0 148:560.0 149:319.0 155:12.0 157:214.0 159:20.0 163:58.0 169:22.0 171:40.0 175:99.0 182:58.0 189:476.0 190:74.0 191:333.0 192:19.0 193:15.0 203:146.0 204:368.0 205:1143.0 206:235.0 207:58.0 208:31.0 213:9.0 217:3381.0 218:764.0 219:285.0 220:63.0 221:24.0 222:29.0 229:15.0 230:5.0 243:159.0 244:12.0 254:42.0 273:1.0 277:63.0 278:38.0 279:15.0 284:7.0 288:7.0 290:3.0 291:26.0 295:20.0 307:483.0 308:139.0 309:50.0 310:29.0 317:31.0 318:23.0 319:361.0 320:75.0 332:39.0 340:1.0 366:24.0 418:5.0 423:1.0 424:12.0 449:5.0 456:24.0 465:15.0 467:3.0 472:7.0 499:3.0 6912 C00379 HEBKCHPVOIAQTA-NGQZWQHPSA-N xanthosine 926133 325 104466 85:67.0 86:155.0 87:150.0 88:146.0 89:671.0 93:64.0 95:58.0 97:44.0 98:90.0 99:197.0 100:550.0 101:133.0 103:3879.0 105:225.0 110:78.0 111:54.0 112:11.0 113:368.0 115:260.0 116:324.0 117:679.0 119:186.0 122:27.0 123:48.0 125:93.0 127:190.0 129:1315.0 131:290.0 133:738.0 134:188.0 135:75.0 141:43.0 142:136.0 143:165.0 144:243.0 145:138.0 146:15.0 147:4210.0 148:264.0 149:485.0 153:108.0 154:74.0 155:91.0 157:331.0 158:221.0 160:31.0 163:49.0 164:64.0 166:59.0 169:572.0 170:148.0 171:112.0 172:81.0 173:121.0 174:134.0 177:42.0 181:26.0 187:44.0 189:221.0 191:191.0 192:31.0 196:49.0 198:13.0 207:229.0 210:34.0 213:24.0 215:91.0 217:1856.0 218:564.0 219:240.0 220:65.0 221:150.0 224:42.0 225:18.0 226:15.0 227:25.0 229:111.0 230:2064.0 231:485.0 232:181.0 233:61.0 234:53.0 237:121.0 238:108.0 241:23.0 242:31.0 243:706.0 244:233.0 245:1741.0 246:354.0 247:308.0 248:28.0 252:61.0 253:32.0 258:211.0 259:330.0 260:166.0 265:320.0 266:118.0 267:42.0 273:7.0 278:39.0 279:131.0 281:1306.0 282:301.0 283:204.0 284:38.0 289:36.0 294:88.0 295:318.0 297:805.0 298:306.0 299:51.0 303:53.0 304:35.0 306:17.0 309:100.0 321:135.0 322:61.0 323:53.0 324:110.0 325:3237.0 326:872.0 327:370.0 328:151.0 329:52.0 331:21.0 333:33.0 334:7.0 335:47.0 343:24.0 345:13.0 348:195.0 349:143.0 350:29.0 351:42.0 352:52.0 353:195.0 357:21.0 359:18.0 360:23.0 367:114.0 368:186.0 369:980.0 370:443.0 371:256.0 372:45.0 373:56.0 378:45.0 381:30.0 382:18.0 387:38.0 392:29.0 395:147.0 397:8.0 398:45.0 399:30.0 401:14.0 406:21.0 407:19.0 410:98.0 411:204.0 412:136.0 416:24.0 423:61.0 424:25.0 426:81.0 427:40.0 428:33.0 429:58.0 438:10.0 444:19.0 452:28.0 453:34.0 464:33.0 465:53.0 469:25.0 471:16.0 472:22.0 482:40.0 483:84.0 484:56.0 485:49.0 486:26.0 492:10.0 496:40.0 497:44.0 499:34.0 64959 C01762 UBORTCNDUKBEOP-UUOKFMHZSA-N xanthine 701688 353 1669 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 1188 C00385 LRFVTYWOQMYALW-UHFFFAOYSA-N vanillic acid 597845 297 16595 85:131.0 89:849.0 90:76.0 91:619.0 92:175.0 93:132.0 95:115.0 98:479.0 99:51.0 102:88.0 103:1501.0 104:166.0 105:538.0 106:42.0 107:324.0 109:223.0 110:100.0 111:1.0 112:7.0 113:5.0 117:953.0 119:173.0 120:75.0 121:296.0 122:117.0 123:121.0 125:7.0 126:1381.0 127:5.0 129:256.0 131:24.0 133:502.0 135:374.0 137:601.0 138:84.0 139:31.0 141:299.0 143:39.0 147:1397.0 148:616.0 149:333.0 150:109.0 151:178.0 153:51.0 157:393.0 159:55.0 161:23.0 163:118.0 164:99.0 165:764.0 172:28.0 175:19.0 178:125.0 179:507.0 180:160.0 181:191.0 182:27.0 189:251.0 190:19.0 191:85.0 193:835.0 194:171.0 195:105.0 196:1.0 198:47.0 203:4.0 204:225.0 205:306.0 206:70.0 211:11.0 217:1140.0 218:175.0 219:153.0 221:132.0 223:1802.0 224:361.0 225:237.0 231:91.0 232:24.0 237:12.0 238:11.0 239:20.0 243:7.0 246:22.0 247:45.0 253:1326.0 254:291.0 255:109.0 256:2.0 257:56.0 259:129.0 260:38.0 267:2555.0 268:464.0 269:133.0 271:5.0 272:28.0 275:9.0 277:42.0 278:24.0 282:1272.0 283:251.0 284:74.0 285:8.0 291:16.0 292:619.0 293:199.0 294:97.0 297:2354.0 298:554.0 299:247.0 300:1.0 301:24.0 305:145.0 306:35.0 307:132.0 311:4.0 312:1002.0 313:254.0 314:58.0 318:10.0 319:25.0 321:11.0 330:4.0 331:28.0 333:81.0 335:11.0 363:29.0 368:6.0 378:3.0 422:3.0 455:16.0 474:1.0 477:1.0 8468 C06672 WKOLLVMJNQIZCI-UHFFFAOYSA-N valine 313502 144 3 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 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YCCILVSKPBXVIP-UHFFFAOYSA-N tyrosine 671252 218 16 85:101.0 86:1059.0 87:458.0 89:659.0 90:823.0 91:1849.0 92:215.0 93:210.0 94:46.0 95:258.0 97:226.0 100:19804.0 101:2641.0 102:1366.0 103:1633.0 104:401.0 105:1066.0 107:424.0 113:79.0 115:546.0 116:116.0 117:900.0 118:715.0 119:703.0 120:181.0 121:365.0 123:63.0 124:32.0 125:60.0 128:317.0 129:136.0 130:2787.0 131:1381.0 132:2378.0 133:2406.0 135:1073.0 136:172.0 137:139.0 138:33.0 143:94.0 144:252.0 145:158.0 146:529.0 147:10139.0 148:2430.0 149:2353.0 150:476.0 151:422.0 152:115.0 155:37.0 157:84.0 159:227.0 160:438.0 161:90.0 162:242.0 163:1331.0 164:643.0 165:825.0 166:96.0 169:32.0 172:179.0 174:587.0 175:359.0 176:348.0 177:396.0 178:202.0 179:5455.0 180:1140.0 181:342.0 182:138.0 185:45.0 187:17.0 188:124.0 189:122.0 190:402.0 191:190.0 192:1175.0 193:407.0 194:72.0 195:66.0 196:16.0 197:40.0 202:114.0 203:494.0 204:170.0 206:77.0 207:709.0 208:34.0 209:152.0 210:62.0 212:13.0 216:31.0 218:45967.0 219:8644.0 220:3534.0 221:583.0 222:132.0 223:194.0 227:27.0 233:17.0 234:99.0 235:57.0 237:39.0 243:15.0 245:27.0 249:65.0 250:37.0 252:41.0 254:38.0 257:12.0 259:17.0 261:29.0 263:25.0 264:89.0 265:437.0 266:152.0 270:23.0 274:34.0 278:11.0 279:159.0 280:3024.0 281:509.0 282:52.0 283:76.0 284:7.0 285:27.0 287:28.0 290:38.0 292:141.0 303:18.0 308:31.0 318:26.0 323:43.0 324:39.0 328:22.0 330:21.0 334:25.0 335:30.0 345:20.0 348:7.0 353:42.0 354:686.0 355:345.0 356:187.0 357:73.0 358:53.0 359:18.0 364:52.0 366:59.0 367:39.0 368:41.0 369:20.0 370:17.0 371:40.0 372:25.0 376:41.0 377:30.0 379:22.0 380:36.0 381:55.0 382:278.0 383:92.0 384:26.0 385:40.0 391:21.0 398:10.0 400:21.0 418:43.0 419:35.0 423:25.0 424:41.0 426:26.0 438:53.0 440:18.0 442:36.0 464:34.0 466:24.0 474:19.0 476:15.0 483:16.0 484:13.0 6057 C00082 OUYCCCASQSFEME-QMMMGPOBSA-N tyramine 664737 174 17381 85:11423.0 86:497290.0 87:41826.0 88:17095.0 89:17977.0 90:14664.0 91:27350.0 92:2331.0 93:2206.0 94:330.0 95:3925.0 96:515.0 97:1154.0 98:878.0 99:5395.0 100:205535.0 101:29626.0 102:26271.0 103:11920.0 104:5738.0 105:13899.0 106:1612.0 107:5101.0 108:518.0 109:2410.0 110:608.0 111:694.0 112:272.0 113:5828.0 114:4885.0 115:9457.0 116:18813.0 117:32728.0 118:5975.0 119:8565.0 120:1487.0 121:7764.0 122:1182.0 123:1995.0 124:362.0 125:2267.0 126:460.0 127:552.0 128:1039.0 129:3260.0 130:38854.0 131:27710.0 132:8118.0 133:14239.0 134:3731.0 135:13794.0 136:2290.0 137:2325.0 138:476.0 139:376.0 140:264.0 141:751.0 142:903.0 143:1579.0 144:10588.0 145:7537.0 146:5900.0 147:5513.0 148:3213.0 149:34505.0 150:5640.0 151:6158.0 152:878.0 153:388.0 154:548.0 155:253.0 156:1.0 157:377.0 158:10466.0 159:12309.0 160:6309.0 161:5989.0 162:6189.0 163:16091.0 164:13121.0 165:10204.0 166:1817.0 167:527.0 168:245.0 169:1095.0 170:289.0 171:195.0 172:9039.0 173:2983.0 174:939135.0 175:171518.0 176:77489.0 177:17185.0 178:3640.0 179:42253.0 180:7569.0 181:2759.0 182:359.0 183:4.0 186:53.0 187:234.0 188:620.0 189:81.0 190:9950.0 191:2713.0 192:2564.0 193:7685.0 194:1739.0 195:2050.0 196:330.0 197:148.0 200:19.0 201:203.0 202:292.0 204:68.0 206:714.0 207:6087.0 208:1764.0 209:1487.0 210:251.0 211:129.0 212:16.0 214:86.0 215:170.0 216:214.0 218:285.0 219:645.0 220:555.0 221:1782.0 222:551.0 223:4387.0 224:982.0 225:277.0 226:81.0 228:59.0 229:125.0 231:48.0 232:847.0 233:847.0 234:1120.0 235:666.0 236:463.0 237:1900.0 238:551.0 239:126.0 240:83.0 242:6.0 243:60.0 244:34.0 245:45.0 246:257.0 247:247.0 248:4705.0 249:2308.0 250:15815.0 251:3965.0 252:1469.0 253:307.0 254:114.0 258:27.0 260:18.0 261:39.0 262:397.0 263:195.0 264:13459.0 265:3836.0 266:1738.0 267:393.0 268:25.0 269:15.0 273:123.0 274:2.0 275:78.0 276:25.0 278:355.0 279:79.0 280:323.0 281:21.0 283:25.0 284:12.0 285:10.0 287:6.0 289:16.0 290:16.0 292:81.0 293:42.0 296:6.0 298:12.0 299:46.0 300:40.0 301:20.0 302:21.0 303:14.0 304:31.0 306:112.0 310:17.0 311:11.0 312:25.0 313:10.0 314:13.0 315:19.0 318:21.0 322:326.0 323:143.0 324:49.0 327:136.0 328:12.0 329:4.0 330:10.0 336:121.0 337:569.0 338:29536.0 339:10152.0 340:4846.0 341:935.0 342:254.0 343:60.0 347:1.0 348:8.0 349:15.0 351:347.0 352:627.0 353:223.0 354:27.0 359:1.0 361:15.0 369:1.0 373:17.0 374:7.0 375:7.0 383:1.0 397:9.0 400:2.0 403:27.0 448:23.0 449:1.0 462:9.0 463:6.0 465:2.0 470:5.0 489:2.0 495:1.0 5610 C00483 DZGWFCGJZKJUFP-UHFFFAOYSA-N tryptophan 780482 202 14 86:650.0 87:425.0 89:261.0 100:3562.0 101:1584.0 102:1611.0 103:773.0 104:190.0 113:59.0 114:89.0 115:489.0 118:184.0 119:183.0 127:218.0 130:2243.0 131:264.0 132:923.0 133:652.0 144:250.0 145:420.0 146:217.0 147:2097.0 148:245.0 149:212.0 154:44.0 156:266.0 157:161.0 158:212.0 159:339.0 160:439.0 161:112.0 162:7.0 170:343.0 171:149.0 172:244.0 173:187.0 174:182.0 175:114.0 177:48.0 182:53.0 183:28.0 184:219.0 186:457.0 187:53.0 188:390.0 189:222.0 190:515.0 191:181.0 198:133.0 199:225.0 200:1444.0 201:360.0 202:50950.0 203:10013.0 204:2891.0 205:325.0 206:74.0 215:80.0 218:1837.0 219:230.0 220:101.0 230:420.0 233:23.0 238:22.0 239:30.0 240:24.0 241:38.0 242:41.0 247:44.0 250:35.0 251:30.0 264:60.0 266:15.0 272:45.0 280:28.0 282:40.0 290:39.0 291:2652.0 292:727.0 293:366.0 294:18.0 296:23.0 302:20.0 303:194.0 304:23.0 322:37.0 332:33.0 338:45.0 340:22.0 342:26.0 348:42.0 350:28.0 351:27.0 357:27.0 364:22.0 365:15.0 367:18.0 371:17.0 377:107.0 378:56.0 394:26.0 400:29.0 405:86.0 406:64.0 419:24.0 424:18.0 429:27.0 433:18.0 438:28.0 442:26.0 449:17.0 451:25.0 459:35.0 465:14.0 494:23.0 495:13.0 496:19.0 500:23.0 6305 C00078 QIVBCDIJIAJPQS-VIFPVBQESA-N trehalose 948197 191 111823 85:94.0 98:34.0 99:34.0 103:3530.0 104:205.0 109:159.0 111:125.0 113:165.0 116:172.0 117:768.0 118:42.0 119:60.0 120:25.0 129:2648.0 130:212.0 131:480.0 132:80.0 133:615.0 135:78.0 139:73.0 140:35.0 147:3851.0 148:529.0 149:300.0 150:65.0 151:32.0 154:24.0 155:298.0 157:181.0 169:1745.0 170:122.0 171:166.0 173:76.0 174:14.0 177:56.0 181:35.0 189:344.0 190:84.0 191:3330.0 192:394.0 193:183.0 199:37.0 202:16.0 205:62.0 206:30.0 207:87.0 216:17.0 217:1688.0 218:232.0 219:78.0 227:35.0 229:97.0 230:43.0 231:56.0 233:31.0 234:37.0 235:22.0 241:72.0 243:523.0 244:124.0 245:132.0 246:21.0 247:41.0 253:23.0 255:17.0 259:37.0 263:21.0 265:25.0 271:435.0 272:78.0 273:32.0 280:16.0 286:15.0 291:35.0 293:20.0 305:41.0 313:16.0 316:14.0 318:25.0 319:98.0 331:203.0 332:39.0 345:44.0 346:15.0 361:2966.0 362:928.0 363:379.0 364:46.0 415:12.0 421:14.0 434:13.0 444:13.0 454:16.0 463:21.0 464:24.0 7427 C01083 HDTRYLNUVZCQOY-LIZSDCNHSA-N trans-4-hydroxyproline 484934 140 97 86:372.0 89:284.0 90:59.0 91:69.0 92:49.0 93:31.0 94:113.0 98:417.0 99:325.0 100:732.0 101:893.0 102:221.0 103:507.0 104:90.0 105:127.0 108:76.0 113:184.0 115:459.0 116:227.0 117:406.0 118:167.0 119:229.0 121:37.0 122:66.0 124:225.0 129:565.0 131:516.0 132:187.0 133:938.0 135:153.0 137:32.0 138:53.0 140:11400.0 141:1426.0 142:1450.0 143:252.0 144:87.0 145:79.0 147:2770.0 148:205.0 149:527.0 150:112.0 152:56.0 158:335.0 159:132.0 160:47.0 161:59.0 167:37.0 168:89.0 170:174.0 171:68.0 172:129.0 173:41.0 174:94.0 175:71.0 178:97.0 181:14.0 183:52.0 184:68.0 185:36.0 187:73.0 188:191.0 189:7.0 191:52.0 194:23.0 196:28.0 206:36.0 211:42.0 212:24.0 214:244.0 215:107.0 216:109.0 228:105.0 229:65.0 230:8425.0 231:1487.0 232:456.0 235:14.0 237:23.0 239:17.0 244:28.0 250:36.0 255:28.0 279:45.0 285:37.0 288:28.0 289:23.0 290:24.0 298:33.0 299:49.0 304:201.0 305:68.0 306:55.0 312:16.0 313:15.0 314:14.0 315:31.0 317:15.0 322:20.0 326:22.0 327:9.0 328:39.0 329:16.0 330:31.0 332:89.0 333:53.0 334:57.0 335:16.0 340:19.0 343:40.0 348:6.0 352:14.0 355:10.0 356:34.0 359:18.0 361:17.0 362:19.0 363:48.0 374:23.0 379:23.0 383:18.0 385:14.0 387:17.0 389:14.0 394:18.0 398:19.0 402:31.0 403:14.0 404:60.0 405:108.0 407:40.0 415:17.0 417:21.0 420:34.0 421:19.0 422:22.0 423:21.0 425:16.0 427:16.0 428:17.0 429:24.0 430:17.0 431:23.0 434:36.0 435:19.0 437:18.0 438:31.0 440:20.0 444:24.0 446:13.0 448:12.0 450:19.0 457:17.0 470:17.0 471:33.0 474:13.0 475:16.0 476:13.0 478:18.0 480:16.0 486:12.0 495:33.0 498:15.0 500:6.0 5810 C01157 PMMYEEVYMWASQN-DMTCNVIQSA-N tocopherol gamma- 1026121 223 4545 85:7.0 86:92.0 88:26.0 91:52.0 94:33.0 95:97.0 97:79.0 99:8.0 104:48.0 105:82.0 107:5.0 109:87.0 111:9.0 112:41.0 119:199.0 120:6.0 121:33.0 123:9.0 124:39.0 125:5.0 128:3.0 134:117.0 135:2.0 137:39.0 139:30.0 140:62.0 142:25.0 145:87.0 147:25.0 148:47.0 149:122.0 151:89.0 152:36.0 156:203.0 157:48.0 161:33.0 163:63.0 164:25.0 165:36.0 166:24.0 167:21.0 171:4.0 172:8.0 173:43.0 174:147.0 175:27.0 176:8.0 177:14.0 178:30.0 179:180.0 183:20.0 184:43.0 185:8.0 186:16.0 188:15.0 189:40.0 190:7.0 192:28.0 194:170.0 195:110.0 197:1.0 200:32.0 203:45.0 205:51.0 206:46.0 207:187.0 208:118.0 209:131.0 210:79.0 214:5.0 217:19.0 219:60.0 220:1.0 221:118.0 222:1351.0 223:2422.0 224:724.0 225:157.0 228:34.0 230:30.0 233:23.0 235:7.0 236:18.0 237:94.0 238:11.0 241:4.0 242:27.0 245:14.0 247:35.0 248:12.0 249:5.0 250:37.0 251:32.0 253:7.0 255:12.0 256:29.0 258:5.0 259:11.0 261:86.0 263:255.0 264:12.0 265:25.0 267:21.0 272:6.0 277:20.0 280:7.0 282:99.0 283:9.0 291:8.0 294:15.0 295:27.0 296:18.0 303:10.0 304:6.0 308:4.0 309:44.0 316:5.0 321:15.0 325:38.0 327:56.0 349:2.0 354:8.0 355:23.0 356:23.0 359:15.0 366:10.0 368:6.0 369:31.0 374:34.0 376:13.0 380:5.0 387:2.0 388:22.0 392:13.0 395:16.0 396:7.0 399:5.0 401:22.0 403:9.0 416:23.0 418:16.0 419:3.0 421:27.0 425:13.0 429:14.0 434:19.0 437:1.0 441:4.0 459:23.0 461:25.0 465:1.0 467:3.0 468:8.0 472:8.0 474:5.0 475:3.0 479:1.0 486:11.0 487:31.0 488:682.0 489:512.0 490:156.0 491:54.0 92729 C02483 QUEDXNHFTDJVIY-DQCZWYHMSA-N tocopherol delta- NIST 997765 208 105385 85:45.0 87:79.0 90:67.0 91:816.0 93:148.0 95:320.0 97:560.0 98:80.0 102:47.0 105:364.0 107:175.0 108:92.0 109:305.0 111:200.0 115:140.0 116:110.0 117:258.0 118:63.0 119:135.0 120:77.0 121:212.0 123:148.0 128:77.0 131:335.0 132:57.0 134:84.0 135:258.0 136:43.0 137:226.0 140:24.0 141:83.0 144:82.0 145:135.0 146:54.0 147:394.0 149:309.0 151:240.0 152:62.0 159:67.0 161:169.0 163:177.0 164:44.0 165:551.0 169:80.0 175:134.0 177:219.0 178:67.0 179:291.0 180:323.0 181:236.0 187:51.0 191:236.0 192:63.0 193:665.0 194:98.0 195:600.0 196:181.0 205:281.0 206:114.0 207:710.0 208:8670.0 209:7163.0 210:3442.0 211:545.0 212:135.0 218:200.0 221:225.0 222:280.0 223:196.0 229:39.0 230:88.0 231:40.0 233:133.0 234:138.0 235:254.0 247:111.0 248:29.0 249:1979.0 250:293.0 263:86.0 271:124.0 272:58.0 273:37.0 280:56.0 281:44.0 298:15.0 304:40.0 317:26.0 318:40.0 319:57.0 321:27.0 354:16.0 357:22.0 374:28.0 382:26.0 389:49.0 433:41.0 452:24.0 464:17.0 468:23.0 473:264.0 474:2030.0 475:1279.0 476:397.0 477:112.0 92094 C14151 GZIFEOYASATJEH-VHFRWLAGSA-N tocopherol alpha- 1066526 237 72408 90:27.0 92:61.0 94:13.0 95:202.0 97:63.0 98:7.0 100:8.0 102:11.0 105:100.0 106:8.0 107:81.0 109:83.0 110:13.0 115:126.0 116:36.0 117:56.0 119:239.0 121:60.0 123:23.0 124:17.0 129:110.0 130:20.0 131:100.0 133:28.0 134:20.0 135:16.0 136:70.0 137:19.0 138:6.0 140:7.0 143:39.0 144:13.0 145:77.0 149:98.0 150:21.0 151:15.0 157:16.0 161:50.0 162:24.0 163:79.0 164:58.0 166:25.0 170:8.0 173:39.0 177:10.0 178:40.0 180:31.0 186:12.0 189:41.0 191:139.0 193:110.0 198:15.0 199:10.0 201:18.0 203:74.0 204:34.0 205:109.0 206:41.0 207:366.0 208:149.0 209:103.0 210:21.0 212:16.0 215:7.0 216:3.0 217:15.0 219:73.0 223:130.0 224:86.0 225:45.0 226:13.0 228:1.0 229:15.0 230:28.0 231:39.0 232:44.0 235:128.0 236:1613.0 237:3353.0 238:610.0 239:122.0 240:12.0 245:12.0 246:32.0 247:53.0 248:35.0 249:51.0 250:12.0 251:17.0 254:10.0 257:14.0 261:62.0 262:31.0 263:52.0 264:9.0 265:5.0 266:5.0 275:51.0 276:37.0 277:147.0 280:8.0 285:6.0 288:8.0 290:14.0 291:16.0 295:4.0 319:25.0 320:6.0 326:12.0 327:15.0 328:6.0 332:14.0 334:2.0 336:13.0 337:9.0 338:10.0 339:18.0 343:27.0 348:9.0 350:14.0 351:12.0 355:18.0 357:5.0 358:9.0 360:28.0 361:23.0 363:4.0 364:24.0 365:21.0 366:12.0 367:7.0 370:22.0 373:21.0 374:18.0 379:12.0 380:4.0 381:4.0 383:11.0 385:15.0 386:13.0 388:16.0 391:23.0 395:10.0 396:20.0 397:11.0 398:5.0 399:24.0 402:34.0 403:13.0 404:15.0 405:16.0 406:4.0 408:5.0 410:14.0 411:9.0 412:16.0 415:25.0 416:11.0 417:10.0 428:3.0 434:6.0 437:3.0 438:8.0 444:6.0 446:15.0 451:20.0 457:10.0 458:5.0 463:3.0 465:3.0 467:12.0 468:2.0 470:13.0 471:4.0 475:2.0 479:1.0 480:7.0 484:14.0 485:9.0 486:15.0 487:9.0 492:17.0 493:5.0 494:12.0 495:7.0 497:11.0 498:8.0 500:26.0 638015 C00376 NCYCYZXNIZJOKI-OVSJKPMPSA-N tocopherol acetate 1081080 164 160771 89:71.0 91:1411.0 92:386.0 93:665.0 95:815.0 97:275.0 104:61.0 105:342.0 107:808.0 109:904.0 115:347.0 116:198.0 117:403.0 118:97.0 119:284.0 120:75.0 121:2779.0 122:325.0 125:234.0 127:250.0 128:171.0 133:448.0 135:1064.0 136:1879.0 137:1620.0 138:236.0 144:113.0 145:149.0 149:1294.0 150:232.0 151:355.0 152:376.0 160:102.0 161:519.0 163:212.0 164:9909.0 165:24472.0 166:2931.0 167:258.0 173:237.0 175:436.0 176:335.0 177:916.0 178:263.0 187:298.0 189:541.0 190:453.0 191:595.0 203:431.0 204:135.0 205:2514.0 206:308.0 207:3873.0 208:744.0 209:163.0 217:80.0 219:147.0 231:35.0 247:413.0 272:21.0 288:116.0 289:52.0 294:25.0 297:37.0 317:44.0 325:37.0 331:38.0 365:24.0 429:425.0 430:6144.0 431:3148.0 432:804.0 433:229.0 472:461.0 473:224.0 474:53.0 481:43.0 86472 C13202 ZAKOWWREFLAJOT-CEFNRUSXSA-N thymine 420133 255 1692 85:666.0 86:403.0 87:19.0 88:154.0 89:59.0 93:39.0 95:146.0 96:167.0 97:1054.0 98:449.0 99:544.0 100:1474.0 101:116.0 102:23.0 105:17.0 106:562.0 107:491.0 108:82.0 109:39.0 110:831.0 111:563.0 112:311.0 113:8547.0 114:897.0 115:368.0 117:358.0 118:32.0 119:29.0 120:1384.0 121:49.0 123:97.0 124:39.0 125:126.0 126:53.0 127:157.0 129:12.0 130:638.0 131:1043.0 132:150.0 133:491.0 134:105.0 136:32.0 138:12.0 139:141.0 140:1749.0 141:240.0 142:107.0 143:162.0 144:100.0 147:5740.0 148:594.0 149:415.0 152:10.0 153:11.0 154:136.0 155:15.0 156:31.0 157:56.0 158:473.0 159:80.0 162:1.0 164:9.0 165:68.0 166:8.0 167:5.0 169:168.0 170:43.0 174:40.0 181:25.0 182:69.0 183:140.0 184:14.0 185:494.0 186:52.0 196:36.0 197:113.0 198:63.0 199:102.0 211:28.0 225:19.0 228:69.0 239:594.0 240:139.0 241:57.0 242:35.0 254:3.0 255:9015.0 256:2108.0 257:800.0 258:145.0 264:10.0 269:50.0 270:2470.0 271:527.0 272:190.0 274:6.0 275:15.0 287:8.0 297:2.0 301:14.0 303:21.0 312:7.0 328:24.0 332:12.0 335:6.0 338:35.0 341:11.0 349:7.0 363:15.0 368:1.0 391:11.0 396:8.0 410:14.0 413:7.0 434:6.0 442:16.0 452:7.0 455:8.0 458:10.0 465:43.0 467:21.0 494:23.0 495:14.0 499:2.0 1135 C00178 RWQNBRDOKXIBIV-UHFFFAOYSA-N thymidine 349402 170 87703 85:2128.0 86:315.0 87:993.0 88:296.0 89:761.0 90:170.0 91:199.0 93:88.0 94:143.0 95:637.0 96:198.0 97:555.0 98:401.0 99:2720.0 100:964.0 101:6820.0 102:681.0 103:10367.0 104:790.0 105:668.0 109:307.0 111:3809.0 112:435.0 113:4473.0 114:564.0 115:1105.0 116:667.0 117:787.0 118:65.0 119:288.0 124:34.0 125:1815.0 126:288.0 127:3843.0 128:439.0 129:3217.0 130:471.0 131:1443.0 132:211.0 133:2376.0 134:328.0 137:202.0 138:28.0 139:81.0 140:63.0 141:578.0 142:1137.0 143:1994.0 144:213.0 145:97.0 146:99.0 147:9723.0 148:1575.0 149:989.0 150:116.0 151:217.0 153:123.0 154:65.0 155:21288.0 156:3228.0 157:3465.0 158:336.0 159:26.0 161:30.0 167:99.0 169:20431.0 170:21917.0 171:3726.0 172:658.0 173:100.0 174:38.0 175:26.0 177:61.0 178:40.0 179:63.0 185:18.0 189:271.0 201:39.0 203:35.0 204:21.0 215:125.0 216:35.0 217:534.0 218:131.0 219:36.0 223:17.0 224:22.0 229:15.0 230:116.0 231:33.0 232:32.0 235:36.0 236:26.0 237:15.0 238:22.0 240:70.0 242:34.0 243:22.0 244:46.0 245:130.0 246:48.0 248:23.0 249:30.0 250:18.0 251:33.0 252:29.0 253:36.0 254:24.0 257:21.0 259:48.0 260:45.0 265:29.0 266:27.0 268:35.0 269:61.0 270:22.0 275:28.0 277:19.0 279:25.0 281:41.0 286:23.0 289:23.0 290:15.0 295:13.0 305:33.0 307:25.0 308:34.0 309:25.0 318:37.0 322:16.0 325:13.0 328:29.0 332:29.0 334:39.0 336:14.0 346:19.0 349:25.0 350:19.0 352:22.0 353:31.0 354:24.0 357:17.0 360:15.0 361:19.0 362:26.0 363:27.0 364:20.0 367:17.0 368:19.0 399:14.0 406:13.0 411:19.0 428:20.0 436:23.0 445:23.0 450:31.0 460:19.0 461:17.0 466:26.0 470:13.0 472:25.0 476:17.0 478:39.0 479:14.0 486:27.0 494:14.0 495:28.0 496:34.0 499:18.0 5789 C00214 IQFYYKKMVGJFEH-XLPZGREQSA-N threonine 408777 218 171298 85:3292.0 86:8314.0 87:9239.0 88:2146.0 89:1384.0 90:306.0 91:153.0 92:315.0 94:182.0 97:494.0 98:2338.0 100:29753.0 101:59367.0 102:12275.0 103:7014.0 104:972.0 105:1395.0 108:157.0 109:69.0 110:316.0 112:1534.0 113:915.0 114:5652.0 115:7842.0 116:2291.0 117:82641.0 118:9093.0 119:5575.0 120:42.0 121:295.0 122:99.0 125:29.0 128:17938.0 129:15821.0 130:16106.0 131:15835.0 132:12042.0 133:17512.0 134:3015.0 135:1861.0 136:223.0 139:106.0 141:125.0 142:589.0 143:453.0 144:1957.0 145:997.0 147:35599.0 148:6204.0 149:4547.0 150:415.0 151:404.0 153:72.0 156:188.0 157:440.0 158:2185.0 159:3215.0 160:1970.0 161:779.0 162:374.0 163:463.0 164:255.0 165:120.0 166:108.0 167:57.0 168:61.0 169:104.0 171:333.0 172:911.0 173:493.0 174:1437.0 175:500.0 176:861.0 177:1275.0 178:302.0 179:185.0 181:100.0 182:96.0 183:89.0 186:1460.0 187:457.0 188:670.0 189:592.0 191:1714.0 192:374.0 194:110.0 195:114.0 196:84.0 198:53.0 199:66.0 200:194.0 202:5773.0 203:7957.0 204:3261.0 205:1235.0 207:51.0 211:50.0 213:11.0 214:200.0 216:242.0 217:633.0 218:41522.0 219:49819.0 220:12103.0 221:5405.0 222:443.0 223:303.0 229:18.0 230:425.0 231:154.0 232:614.0 233:218.0 236:92.0 241:63.0 244:68.0 246:145.0 248:487.0 249:159.0 250:20.0 265:73.0 277:125.0 289:65.0 290:59.0 291:9404.0 292:7839.0 293:3479.0 294:896.0 295:353.0 296:95.0 316:28.0 320:1612.0 321:576.0 322:290.0 323:128.0 356:26.0 385:31.0 406:34.0 410:23.0 424:28.0 6288 C00188 AYFVYJQAPQTCCC-GBXIJSLDSA-N threonic acid 497572 292 172 86:78.0 87:500.0 88:136.0 89:1131.0 90:139.0 91:82.0 95:22.0 98:80.0 99:146.0 101:890.0 102:4177.0 103:5003.0 104:619.0 105:374.0 111:46.0 112:15.0 113:201.0 115:359.0 116:115.0 117:5872.0 118:496.0 119:430.0 121:39.0 128:64.0 129:1372.0 130:3055.0 131:1659.0 132:232.0 133:2893.0 134:460.0 135:237.0 136:30.0 141:29.0 143:619.0 144:80.0 145:104.0 147:16627.0 148:2848.0 149:2024.0 152:34.0 157:244.0 161:71.0 162:29.0 163:159.0 164:34.0 165:37.0 171:24.0 173:41.0 175:180.0 176:24.0 177:400.0 178:76.0 184:25.0 185:30.0 189:700.0 190:172.0 191:229.0 192:57.0 193:39.0 203:215.0 204:454.0 205:2260.0 206:388.0 207:395.0 208:72.0 209:29.0 214:15.0 217:2303.0 218:469.0 219:305.0 220:2310.0 221:932.0 222:293.0 223:98.0 224:18.0 229:33.0 231:44.0 234:15.0 242:24.0 243:17.0 245:385.0 246:72.0 254:22.0 265:16.0 277:34.0 279:33.0 281:18.0 290:15.0 291:317.0 292:2910.0 293:822.0 294:204.0 296:29.0 297:20.0 305:68.0 319:223.0 321:78.0 376:19.0 379:47.0 410:52.0 421:21.0 447:20.0 448:17.0 465:13.0 469:21.0 478:30.0 480:29.0 5460407 C01620 JPIJQSOTBSSVTP-STHAYSLISA-N threitol 467595 217 770 85:123.0 86:39.0 87:235.0 88:92.0 89:794.0 91:41.0 92:65.0 93:48.0 94:22.0 97:38.0 101:1040.0 102:87.0 103:5119.0 104:409.0 105:302.0 106:38.0 112:26.0 113:47.0 114:17.0 115:225.0 116:875.0 117:3651.0 118:353.0 119:290.0 129:736.0 131:620.0 132:62.0 133:1389.0 134:137.0 135:41.0 143:141.0 145:31.0 147:6122.0 148:886.0 149:553.0 151:42.0 165:22.0 175:40.0 189:971.0 190:191.0 191:521.0 192:94.0 193:50.0 203:49.0 204:764.0 205:1338.0 206:227.0 207:116.0 217:3062.0 218:559.0 219:240.0 221:100.0 228:32.0 231:35.0 248:15.0 275:28.0 276:19.0 277:75.0 284:38.0 286:26.0 293:89.0 305:72.0 307:173.0 309:24.0 316:17.0 322:20.0 329:14.0 331:22.0 337:12.0 342:14.0 344:27.0 351:22.0 386:19.0 409:16.0 411:17.0 421:15.0 452:20.0 481:25.0 169019 C16884 UNXHWFMMPAWVPI-QWWZWVQMSA-N taurine 558857 326 52024 85:2200.0 86:489.0 88:22.0 92:9.0 96:30.0 97:14.0 98:123.0 99:686.0 100:873.0 101:49.0 102:24.0 105:91.0 106:415.0 109:86.0 113:365.0 114:216.0 115:39.0 117:123.0 130:500.0 131:150.0 133:773.0 135:3.0 140:8.0 146:5.0 147:1357.0 148:227.0 149:49.0 151:3.0 152:28.0 160:93.0 172:167.0 174:512.0 175:74.0 182:22.0 184:6.0 186:28.0 188:360.0 225:206.0 226:5.0 227:7.0 238:89.0 248:41.0 254:2.0 325:29.0 326:937.0 327:185.0 328:190.0 329:48.0 1123 C00245 XOAAWQZATWQOTB-UHFFFAOYSA-N tagatose 629499 307 124110 85:133.0 86:55.0 87:181.0 88:142.0 89:1043.0 90:163.0 91:49.0 93:67.0 94:44.0 95:37.0 97:94.0 99:85.0 100:189.0 101:225.0 102:181.0 103:8537.0 104:667.0 105:333.0 110:48.0 111:51.0 113:101.0 114:171.0 115:84.0 116:83.0 117:859.0 118:198.0 119:156.0 121:53.0 122:25.0 124:29.0 125:33.0 126:180.0 127:241.0 128:109.0 129:613.0 130:159.0 131:239.0 133:1163.0 134:285.0 135:74.0 138:28.0 139:22.0 142:70.0 143:135.0 144:57.0 146:28.0 147:2507.0 148:712.0 149:454.0 150:25.0 151:28.0 152:32.0 158:66.0 159:43.0 160:101.0 162:29.0 163:48.0 164:21.0 165:19.0 168:29.0 169:33.0 172:131.0 173:144.0 174:43.0 175:92.0 177:42.0 181:34.0 182:20.0 183:19.0 187:22.0 189:650.0 190:136.0 191:182.0 192:46.0 193:38.0 194:38.0 195:39.0 196:39.0 197:53.0 198:46.0 199:61.0 200:32.0 201:54.0 202:57.0 203:21.0 204:138.0 205:313.0 206:47.0 208:46.0 210:55.0 211:31.0 212:42.0 213:21.0 214:52.0 215:25.0 216:52.0 217:3081.0 218:560.0 219:228.0 220:45.0 221:81.0 222:26.0 223:58.0 224:52.0 225:28.0 227:26.0 229:26.0 230:56.0 232:28.0 233:45.0 234:29.0 236:43.0 237:37.0 239:20.0 241:27.0 244:113.0 246:30.0 247:40.0 248:25.0 249:44.0 250:67.0 252:31.0 254:39.0 255:30.0 256:36.0 259:13.0 261:25.0 262:28.0 263:35.0 265:63.0 272:20.0 275:28.0 276:56.0 277:203.0 278:132.0 280:35.0 281:29.0 282:56.0 284:46.0 285:14.0 290:36.0 291:41.0 293:20.0 294:36.0 295:19.0 296:43.0 299:20.0 300:15.0 301:17.0 306:16.0 307:634.0 308:245.0 309:132.0 310:54.0 313:32.0 314:63.0 315:27.0 316:46.0 318:19.0 319:26.0 320:45.0 321:16.0 322:23.0 323:33.0 325:39.0 326:44.0 327:44.0 328:48.0 331:16.0 332:26.0 333:29.0 335:52.0 336:25.0 337:23.0 338:32.0 340:43.0 342:31.0 344:28.0 346:13.0 348:24.0 349:31.0 351:20.0 353:43.0 355:32.0 359:27.0 360:41.0 361:22.0 362:26.0 364:113.0 365:31.0 366:46.0 367:33.0 371:47.0 373:37.0 375:18.0 379:21.0 381:21.0 382:16.0 383:32.0 384:41.0 385:39.0 386:25.0 387:28.0 389:17.0 391:15.0 395:31.0 401:42.0 402:23.0 404:22.0 407:16.0 408:16.0 410:28.0 413:29.0 416:27.0 421:13.0 422:15.0 423:19.0 424:19.0 427:22.0 434:46.0 435:15.0 437:23.0 439:17.0 442:29.0 445:33.0 447:21.0 449:17.0 450:27.0 451:41.0 455:31.0 457:36.0 460:49.0 462:38.0 463:32.0 465:42.0 471:17.0 475:30.0 477:25.0 479:28.0 480:33.0 483:35.0 484:21.0 485:47.0 489:21.0 492:29.0 493:31.0 494:56.0 495:24.0 496:13.0 497:27.0 499:28.0 500:41.0 439312 C00795 LKDRXBCSQODPBY-OEXCPVAWSA-N sucrose 915139 271 173 85:319.0 87:314.0 88:197.0 89:406.0 91:85.0 92:24.0 94:41.0 97:89.0 99:203.0 100:65.0 101:688.0 102:331.0 103:8357.0 104:731.0 105:421.0 108:21.0 109:428.0 110:53.0 111:276.0 112:52.0 113:277.0 114:83.0 115:331.0 116:305.0 117:1934.0 118:199.0 119:119.0 122:42.0 124:17.0 125:110.0 127:383.0 128:152.0 129:5742.0 130:735.0 131:1008.0 132:97.0 133:1861.0 134:253.0 135:207.0 136:48.0 138:21.0 139:138.0 140:102.0 141:194.0 142:193.0 143:925.0 144:271.0 145:271.0 147:8307.0 148:1465.0 149:1065.0 150:111.0 151:89.0 153:177.0 155:783.0 156:91.0 157:923.0 158:111.0 159:110.0 161:83.0 163:184.0 164:57.0 167:39.0 168:16.0 169:4225.0 170:655.0 171:273.0 172:7.0 173:153.0 174:27.0 175:15.0 177:150.0 178:17.0 181:98.0 182:26.0 183:315.0 185:18.0 187:58.0 188:21.0 189:856.0 190:170.0 191:1130.0 192:155.0 194:24.0 198:24.0 199:78.0 200:51.0 201:109.0 202:38.0 203:218.0 204:709.0 205:552.0 206:174.0 207:148.0 208:52.0 211:21.0 213:20.0 215:248.0 216:95.0 217:6218.0 218:1363.0 219:511.0 220:115.0 221:298.0 222:38.0 223:44.0 224:28.0 226:28.0 227:98.0 228:40.0 229:326.0 230:381.0 231:248.0 232:78.0 233:106.0 234:45.0 235:50.0 238:17.0 239:51.0 241:91.0 243:1186.0 244:335.0 245:322.0 246:29.0 248:22.0 249:30.0 250:24.0 256:8.0 257:361.0 258:103.0 259:142.0 261:34.0 264:24.0 265:67.0 266:57.0 267:53.0 268:18.0 271:1336.0 272:302.0 273:247.0 275:18.0 277:46.0 278:31.0 281:34.0 284:17.0 286:15.0 287:49.0 288:47.0 291:151.0 292:77.0 293:78.0 301:46.0 303:49.0 305:110.0 306:31.0 307:33.0 308:14.0 309:20.0 312:22.0 317:41.0 318:44.0 319:300.0 320:155.0 321:81.0 324:17.0 326:22.0 327:22.0 328:36.0 331:213.0 332:99.0 333:81.0 336:31.0 337:27.0 345:74.0 346:47.0 347:29.0 352:21.0 354:19.0 358:26.0 360:222.0 361:5812.0 362:2033.0 363:748.0 364:239.0 365:89.0 367:34.0 372:18.0 374:16.0 375:24.0 376:15.0 377:50.0 378:7.0 379:20.0 380:30.0 385:10.0 388:15.0 395:20.0 403:13.0 404:15.0 410:26.0 435:42.0 436:34.0 437:517.0 438:285.0 439:139.0 440:55.0 451:127.0 452:107.0 470:16.0 483:17.0 485:14.0 500:15.0 5988 C00089 CZMRCDWAGMRECN-UGDNZRGBSA-N stearic acid 787622 117 13 85:4191.0 86:1569.0 87:1271.0 88:840.0 89:3341.0 90:339.0 91:1247.0 92:198.0 93:2558.0 94:311.0 95:7043.0 96:882.0 97:6832.0 98:5171.0 99:2925.0 100:405.0 101:1507.0 102:583.0 103:508.0 104:58.0 105:3188.0 106:306.0 107:1125.0 108:164.0 109:2130.0 110:377.0 111:3168.0 112:1361.0 113:512.0 114:158.0 115:1020.0 116:7267.0 117:126653.0 118:11937.0 119:4908.0 120:246.0 121:958.0 122:149.0 123:575.0 124:147.0 125:666.0 126:415.0 127:697.0 128:532.0 129:56778.0 130:7031.0 131:18263.0 132:45805.0 133:9677.0 134:1780.0 135:885.0 136:135.0 137:217.0 138:127.0 139:357.0 140:171.0 141:299.0 142:228.0 143:4038.0 144:541.0 145:27042.0 146:3353.0 147:1102.0 149:168.0 153:150.0 154:324.0 155:367.0 156:77.0 157:1003.0 158:210.0 159:2327.0 160:316.0 161:100.0 162:21.0 163:126.0 167:179.0 168:163.0 169:39.0 170:39.0 171:1933.0 172:324.0 173:547.0 174:348.0 175:66.0 181:175.0 182:62.0 183:67.0 185:2857.0 186:450.0 187:1684.0 188:555.0 189:137.0 193:32.0 195:80.0 199:574.0 200:167.0 201:4684.0 202:727.0 203:171.0 204:30.0 205:26.0 208:27.0 209:84.0 210:132.0 211:53.0 212:21.0 213:548.0 214:123.0 215:604.0 216:130.0 217:63.0 218:32.0 219:59.0 220:41.0 223:267.0 224:47.0 226:24.0 227:613.0 228:154.0 229:217.0 230:96.0 231:37.0 235:40.0 237:91.0 239:28.0 240:27.0 241:660.0 242:183.0 243:514.0 244:216.0 246:26.0 249:19.0 255:363.0 256:97.0 257:916.0 258:226.0 259:59.0 260:25.0 261:31.0 265:29.0 267:25.0 269:151.0 270:23.0 271:336.0 272:128.0 273:38.0 277:28.0 283:144.0 284:58.0 285:135.0 286:40.0 287:36.0 297:744.0 298:287.0 299:297.0 300:86.0 301:31.0 306:25.0 309:39.0 310:41.0 311:122.0 312:95.0 313:776.0 314:252.0 315:107.0 322:14.0 325:52.0 327:116.0 331:32.0 340:708.0 341:11795.0 342:4029.0 343:984.0 344:173.0 346:19.0 356:1056.0 357:347.0 358:130.0 363:31.0 365:20.0 366:14.0 378:28.0 387:12.0 391:12.0 393:18.0 396:30.0 399:28.0 408:16.0 411:23.0 417:13.0 419:19.0 429:26.0 431:40.0 434:17.0 435:25.0 442:26.0 444:38.0 459:20.0 470:30.0 498:17.0 500:21.0 5281 C01530 QIQXTHQIDYTFRH-UHFFFAOYSA-N sorbitol 667922 217 162 85:588.0 86:704.0 88:1768.0 89:8743.0 90:652.0 91:1094.0 92:168.0 93:127.0 94:89.0 97:2807.0 98:1048.0 99:1610.0 100:506.0 101:5089.0 102:848.0 103:48732.0 104:4923.0 105:2703.0 106:215.0 109:509.0 110:185.0 111:1108.0 112:146.0 113:1262.0 114:181.0 115:2342.0 116:957.0 117:28648.0 118:2694.0 119:2266.0 120:260.0 121:427.0 123:238.0 124:184.0 125:365.0 126:341.0 127:1107.0 129:20376.0 130:3176.0 131:6565.0 132:1009.0 133:14598.0 134:2015.0 135:966.0 136:167.0 137:208.0 138:235.0 139:205.0 140:167.0 141:605.0 142:358.0 143:4717.0 144:494.0 145:966.0 146:281.0 147:69563.0 148:12235.0 149:8372.0 150:559.0 151:534.0 152:185.0 153:407.0 155:923.0 156:304.0 157:13835.0 158:1728.0 159:920.0 161:501.0 162:120.0 163:999.0 164:235.0 165:86.0 166:123.0 167:268.0 168:107.0 169:761.0 170:173.0 172:59.0 173:380.0 174:229.0 175:1331.0 176:290.0 177:778.0 178:211.0 183:1324.0 184:244.0 186:387.0 187:238.0 188:87.0 189:6785.0 190:1762.0 191:6067.0 192:1019.0 193:563.0 194:164.0 195:154.0 196:204.0 197:95.0 198:56.0 200:106.0 201:445.0 202:197.0 203:793.0 204:6829.0 205:30832.0 206:5855.0 207:3196.0 208:471.0 209:153.0 210:40.0 211:37.0 212:28.0 213:336.0 214:403.0 215:418.0 216:171.0 217:30221.0 218:6026.0 219:2710.0 220:460.0 221:1707.0 222:417.0 223:241.0 224:82.0 225:94.0 226:83.0 227:1058.0 228:409.0 229:3000.0 230:905.0 231:2575.0 232:620.0 233:270.0 234:69.0 235:69.0 236:62.0 237:122.0 239:317.0 240:318.0 241:178.0 242:316.0 243:412.0 244:135.0 245:133.0 246:126.0 247:218.0 248:85.0 249:75.0 250:64.0 251:63.0 253:67.0 254:72.0 255:1017.0 256:263.0 257:354.0 258:82.0 259:521.0 260:163.0 261:126.0 262:65.0 263:70.0 264:61.0 265:325.0 266:101.0 267:63.0 268:50.0 269:86.0 271:111.0 273:195.0 275:61.0 276:70.0 277:1234.0 278:623.0 279:305.0 280:104.0 281:69.0 282:43.0 283:21.0 284:36.0 285:18.0 286:35.0 287:39.0 288:63.0 289:50.0 290:54.0 291:1018.0 292:374.0 293:163.0 294:88.0 295:48.0 300:16.0 301:31.0 302:19.0 303:47.0 304:49.0 305:1109.0 306:642.0 307:4062.0 308:1131.0 309:560.0 310:90.0 311:52.0 312:25.0 313:36.0 314:39.0 315:42.0 316:32.0 317:107.0 318:352.0 319:18662.0 320:5651.0 321:2474.0 322:481.0 323:149.0 324:44.0 325:19.0 327:22.0 328:35.0 329:112.0 330:62.0 331:1172.0 332:446.0 333:431.0 334:116.0 335:81.0 337:43.0 338:30.0 342:26.0 343:33.0 344:64.0 345:683.0 346:270.0 347:141.0 348:36.0 349:61.0 350:40.0 351:40.0 352:42.0 353:41.0 354:21.0 355:31.0 356:24.0 358:32.0 359:31.0 360:25.0 361:33.0 362:47.0 363:23.0 365:32.0 366:38.0 367:33.0 368:20.0 369:26.0 372:27.0 374:26.0 376:42.0 377:27.0 378:58.0 379:23.0 381:23.0 382:13.0 383:32.0 385:21.0 387:30.0 389:27.0 391:39.0 392:28.0 393:33.0 394:29.0 395:44.0 396:29.0 398:19.0 399:43.0 401:22.0 402:26.0 404:42.0 405:26.0 406:45.0 407:36.0 408:28.0 409:106.0 410:66.0 411:21.0 416:34.0 418:29.0 419:206.0 420:150.0 421:397.0 422:176.0 423:87.0 424:32.0 425:25.0 426:23.0 427:35.0 428:32.0 429:32.0 430:32.0 431:47.0 432:21.0 433:16.0 434:77.0 435:32.0 439:50.0 440:28.0 441:33.0 442:17.0 447:26.0 448:30.0 450:31.0 451:24.0 452:26.0 453:37.0 455:23.0 456:21.0 457:23.0 458:30.0 459:25.0 462:51.0 465:23.0 467:30.0 468:36.0 469:35.0 470:39.0 473:19.0 474:32.0 475:34.0 476:25.0 477:35.0 478:30.0 479:47.0 480:38.0 481:46.0 483:17.0 484:30.0 485:41.0 486:40.0 487:20.0 489:45.0 491:46.0 496:29.0 497:32.0 498:13.0 500:18.0 5780 C00794 FBPFZTCFMRRESA-JGWLITMVSA-N sinapinic acid 788416 338 3181 85:149.0 86:82.0 88:11.0 89:1714.0 90:180.0 91:795.0 92:279.0 95:109.0 96:25.0 97:76.0 98:125.0 99:254.0 100:79.0 102:188.0 103:397.0 104:203.0 105:264.0 106:126.0 108:57.0 109:148.0 111:161.0 113:90.0 114:48.0 115:608.0 116:321.0 117:1024.0 118:36.0 119:866.0 120:415.0 121:184.0 122:33.0 124:61.0 128:148.0 130:314.0 131:511.0 132:760.0 133:614.0 134:157.0 135:828.0 136:157.0 137:119.0 138:20.0 139:6.0 140:3.0 142:2.0 143:112.0 144:118.0 145:258.0 146:45.0 149:160.0 150:64.0 151:168.0 152:2.0 153:54.0 154:240.0 155:27.0 157:98.0 158:3.0 159:84.0 160:267.0 161:712.0 162:525.0 163:526.0 164:71.0 165:60.0 166:83.0 167:81.0 169:596.0 170:73.0 172:6.0 173:184.0 174:134.0 175:1136.0 176:437.0 177:1234.0 178:375.0 179:245.0 180:40.0 181:33.0 183:4.0 184:43.0 185:6.0 186:21.0 187:103.0 188:99.0 189:195.0 190:528.0 191:651.0 192:201.0 193:168.0 194:67.0 195:39.0 196:63.0 197:37.0 199:41.0 201:117.0 202:43.0 203:428.0 204:452.0 205:807.0 206:716.0 207:204.0 208:121.0 209:725.0 210:131.0 211:15.0 212:26.0 215:28.0 216:7.0 217:61.0 218:830.0 219:834.0 220:815.0 221:443.0 222:502.0 223:77.0 224:74.0 225:22.0 227:11.0 231:61.0 232:110.0 233:271.0 234:368.0 235:242.0 236:137.0 237:15.0 239:90.0 240:24.0 242:11.0 244:19.0 247:228.0 248:359.0 249:1730.0 250:372.0 251:197.0 252:71.0 256:8.0 258:3.0 261:13.0 262:52.0 263:253.0 264:274.0 265:53.0 266:99.0 267:18.0 273:3.0 277:65.0 278:72.0 279:1560.0 280:420.0 281:162.0 282:13.0 284:24.0 291:44.0 292:2.0 293:135.0 294:114.0 295:38.0 296:3.0 304:2.0 305:11.0 307:40.0 308:11.0 309:202.0 310:117.0 311:48.0 312:31.0 313:15.0 314:18.0 317:12.0 323:2075.0 324:791.0 325:234.0 326:25.0 327:77.0 330:74.0 332:1.0 333:2.0 335:25.0 337:94.0 338:5122.0 339:1843.0 340:798.0 341:41.0 342:10.0 345:17.0 346:3.0 347:39.0 349:11.0 352:15.0 353:2353.0 354:800.0 355:288.0 356:69.0 357:29.0 360:15.0 361:22.0 362:10.0 367:101.0 368:3422.0 369:958.0 370:419.0 371:33.0 372:53.0 373:4.0 375:15.0 390:6.0 394:32.0 400:37.0 405:22.0 422:47.0 439:13.0 459:26.0 468:6.0 480:16.0 487:2.0 494:6.0 80642 C20448 PCSKKIUURRTAEM-UHFFFAOYSA-N shikimic acid 611100 204 286 85:149.0 87:51.0 89:152.0 90:30.0 91:290.0 92:189.0 93:498.0 94:99.0 95:323.0 96:150.0 97:191.0 98:58.0 99:248.0 100:45.0 101:676.0 103:796.0 104:122.0 105:435.0 107:157.0 108:97.0 109:114.0 111:293.0 112:57.0 113:62.0 114:60.0 115:150.0 116:435.0 117:504.0 118:76.0 119:240.0 121:261.0 122:62.0 123:242.0 125:205.0 126:81.0 128:58.0 131:777.0 132:71.0 133:2652.0 134:351.0 135:280.0 137:3.0 138:27.0 139:53.0 141:337.0 143:44.0 145:48.0 147:8875.0 148:1647.0 149:602.0 150:80.0 151:285.0 152:59.0 153:181.0 155:91.0 156:46.0 157:116.0 158:43.0 159:33.0 160:9.0 161:39.0 162:32.0 163:116.0 165:215.0 166:127.0 167:599.0 168:106.0 169:196.0 171:62.0 172:26.0 173:54.0 175:61.0 176:31.0 177:163.0 178:60.0 179:111.0 180:223.0 181:366.0 182:162.0 183:142.0 184:73.0 186:26.0 187:56.0 188:14.0 189:1393.0 190:353.0 191:657.0 192:158.0 193:561.0 194:120.0 195:371.0 196:78.0 197:95.0 199:52.0 200:56.0 204:20604.0 205:3409.0 206:1363.0 207:196.0 208:27.0 209:125.0 210:59.0 211:53.0 212:47.0 213:51.0 215:124.0 217:149.0 218:42.0 219:28.0 220:23.0 221:162.0 222:35.0 223:167.0 224:85.0 225:38.0 226:40.0 227:71.0 229:99.0 230:56.0 232:85.0 233:38.0 237:43.0 238:16.0 239:162.0 240:71.0 241:129.0 242:44.0 243:201.0 244:85.0 245:41.0 246:36.0 248:17.0 249:33.0 250:52.0 252:28.0 253:109.0 254:579.0 255:795.0 256:284.0 257:155.0 258:109.0 262:12.0 263:19.0 265:72.0 267:229.0 268:23.0 269:104.0 270:32.0 272:15.0 275:20.0 282:267.0 283:96.0 284:22.0 289:22.0 291:13.0 292:19.0 298:15.0 299:19.0 305:86.0 308:32.0 311:24.0 312:51.0 316:31.0 329:60.0 330:51.0 331:125.0 332:60.0 340:27.0 341:50.0 343:58.0 345:14.0 346:10.0 347:37.0 348:32.0 351:22.0 354:19.0 355:35.0 356:128.0 357:362.0 358:136.0 359:57.0 360:40.0 364:33.0 367:38.0 368:17.0 371:10.0 372:281.0 373:92.0 378:26.0 381:14.0 383:16.0 385:25.0 387:24.0 389:37.0 391:28.0 393:37.0 395:36.0 398:28.0 407:42.0 408:17.0 410:25.0 414:12.0 415:21.0 417:30.0 429:38.0 432:29.0 440:39.0 447:51.0 448:61.0 455:24.0 460:14.0 461:45.0 462:15.0 463:59.0 466:23.0 484:22.0 486:34.0 491:36.0 495:17.0 500:20.0 8742 C00493 JXOHGGNKMLTUBP-HSUXUTPPSA-N serine 395020 218 25 85:536.0 86:1604.0 87:945.0 88:1874.0 89:1384.0 90:199.0 91:148.0 95:84.0 97:103.0 98:189.0 99:283.0 100:23226.0 101:3557.0 102:1780.0 103:3612.0 104:267.0 105:217.0 109:46.0 110:192.0 112:43.0 113:186.0 114:2146.0 115:2068.0 116:7090.0 117:3142.0 118:630.0 119:872.0 120:104.0 122:24.0 125:17.0 128:249.0 129:255.0 130:1752.0 131:2506.0 132:2800.0 133:5975.0 134:1177.0 135:499.0 141:90.0 142:206.0 143:121.0 144:668.0 145:32.0 146:414.0 147:14531.0 148:2504.0 149:1227.0 150:126.0 157:40.0 158:390.0 159:310.0 160:296.0 161:122.0 162:43.0 163:590.0 164:121.0 165:70.0 166:84.0 169:7.0 172:402.0 173:143.0 174:860.0 175:147.0 184:25.0 185:40.0 187:24.0 188:5324.0 189:1923.0 190:881.0 191:276.0 195:12.0 197:63.0 202:45.0 203:554.0 204:28685.0 205:5213.0 206:2037.0 207:190.0 208:13.0 216:814.0 217:197.0 218:15869.0 219:2802.0 220:1080.0 221:283.0 222:88.0 231:55.0 242:14.0 246:39.0 263:14.0 265:31.0 267:39.0 278:1032.0 279:303.0 280:81.0 306:362.0 307:69.0 308:81.0 310:24.0 315:34.0 329:13.0 359:32.0 360:29.0 441:16.0 450:22.0 451:17.0 489:25.0 490:9.0 492:26.0 494:28.0 498:18.0 500:20.0 5951 C00065 MTCFGRXMJLQNBG-REOHCLBHSA-N salicylic acid 480699 267 3063 85:285.0 86:220.0 87:2.0 89:1006.0 90:498.0 91:4530.0 92:934.0 93:295.0 94:14.0 95:336.0 96:295.0 98:121.0 99:41.0 100:8.0 102:149.0 103:549.0 104:235.0 105:892.0 106:168.0 107:90.0 108:111.0 109:204.0 111:75.0 112:87.0 115:867.0 116:172.0 117:148.0 118:237.0 119:617.0 120:447.0 121:352.0 122:47.0 123:228.0 124:84.0 126:602.0 128:74.0 129:64.0 130:169.0 131:828.0 132:86.0 133:2119.0 134:461.0 135:4118.0 136:605.0 137:444.0 138:55.0 140:34.0 141:2.0 145:163.0 146:22.0 147:2097.0 148:263.0 149:4505.0 150:808.0 151:1401.0 152:197.0 153:264.0 157:62.0 159:20.0 160:65.0 161:275.0 163:175.0 164:30.0 165:43.0 166:41.0 167:112.0 168:44.0 169:11.0 173:31.0 175:870.0 176:149.0 177:480.0 178:19.0 179:564.0 180:48.0 181:542.0 182:141.0 183:78.0 187:32.0 188:164.0 189:30.0 191:76.0 192:64.0 193:1966.0 194:390.0 195:486.0 196:112.0 198:19.0 200:88.0 202:58.0 204:46.0 205:31.0 207:209.0 208:70.0 209:3738.0 210:801.0 211:423.0 212:142.0 213:41.0 218:66.0 221:201.0 222:28.0 223:60.0 224:64.0 225:197.0 227:52.0 228:32.0 231:39.0 233:282.0 234:29.0 235:159.0 237:72.0 243:11.0 244:25.0 246:41.0 247:55.0 248:3.0 249:1053.0 250:425.0 251:196.0 252:56.0 253:48.0 255:31.0 258:16.0 260:20.0 261:71.0 262:65.0 263:31.0 264:70.0 265:249.0 266:61.0 267:15469.0 268:3535.0 269:1386.0 270:228.0 271:38.0 272:24.0 273:39.0 274:1.0 275:20.0 277:31.0 280:48.0 281:22.0 284:17.0 288:2.0 292:23.0 294:6.0 296:39.0 298:47.0 301:35.0 302:1.0 303:6.0 305:86.0 306:32.0 309:21.0 310:66.0 311:17.0 312:35.0 313:6.0 314:41.0 316:33.0 319:51.0 320:6.0 321:13.0 322:28.0 323:6.0 324:16.0 326:79.0 330:17.0 332:39.0 333:11.0 337:24.0 339:21.0 340:18.0 345:8.0 347:4.0 352:27.0 354:8.0 355:42.0 358:29.0 359:19.0 360:14.0 361:53.0 363:43.0 365:12.0 367:29.0 371:18.0 372:17.0 374:19.0 375:44.0 382:31.0 383:4.0 385:19.0 386:8.0 390:4.0 392:21.0 396:40.0 397:3.0 398:26.0 399:13.0 401:21.0 402:5.0 403:28.0 404:6.0 405:21.0 406:23.0 407:8.0 408:35.0 410:107.0 412:40.0 413:34.0 415:29.0 417:13.0 418:34.0 419:11.0 420:32.0 421:19.0 422:17.0 423:7.0 424:22.0 425:32.0 430:97.0 433:89.0 435:76.0 437:15.0 438:53.0 440:84.0 441:13.0 443:8.0 444:58.0 446:31.0 447:6.0 448:25.0 449:47.0 450:65.0 453:32.0 455:35.0 457:14.0 459:21.0 460:13.0 461:4.0 463:52.0 464:32.0 465:20.0 466:1.0 469:55.0 470:47.0 471:48.0 474:19.0 476:21.0 477:16.0 479:3.0 481:37.0 482:17.0 483:39.0 484:34.0 486:41.0 488:24.0 493:46.0 494:6.0 498:32.0 499:55.0 338 C00805 YGSDEFSMJLZEOE-UHFFFAOYSA-N saccharic acid 699211 333 11214 85:376.0 86:223.0 87:56.0 89:377.0 90:30.0 91:59.0 93:137.0 94:112.0 95:140.0 99:663.0 100:177.0 101:426.0 102:1251.0 103:1710.0 104:173.0 105:104.0 106:11.0 108:89.0 110:106.0 111:181.0 112:63.0 113:312.0 114:10.0 115:253.0 116:35.0 117:1458.0 118:146.0 119:195.0 121:344.0 123:7.0 124:91.0 127:309.0 129:1394.0 130:600.0 131:1538.0 132:485.0 133:2043.0 134:499.0 135:122.0 138:17.0 139:23.0 140:81.0 141:149.0 143:3044.0 144:276.0 145:316.0 147:11913.0 148:1649.0 149:1383.0 150:224.0 151:65.0 152:26.0 155:42.0 156:105.0 157:300.0 158:37.0 159:125.0 160:188.0 161:43.0 163:36.0 168:44.0 169:105.0 171:1107.0 172:153.0 173:90.0 174:26.0 175:161.0 177:3.0 180:1.0 183:72.0 184:26.0 185:92.0 186:24.0 187:193.0 188:27.0 189:1990.0 190:418.0 191:701.0 192:53.0 196:40.0 198:32.0 199:106.0 201:154.0 203:24.0 205:736.0 206:83.0 207:329.0 208:19.0 211:75.0 212:45.0 213:56.0 214:86.0 215:292.0 216:80.0 217:2408.0 218:847.0 219:1061.0 220:53.0 221:1019.0 222:256.0 223:112.0 224:40.0 227:3.0 228:3.0 229:239.0 230:141.0 231:207.0 232:73.0 239:38.0 242:14.0 243:379.0 244:114.0 245:240.0 246:57.0 247:60.0 257:108.0 258:39.0 259:50.0 261:87.0 263:38.0 266:37.0 267:20.0 268:1.0 271:9.0 272:50.0 273:98.0 274:14.0 275:29.0 276:38.0 277:842.0 278:211.0 279:96.0 280:2.0 282:78.0 285:21.0 287:6.0 288:3.0 291:300.0 292:3043.0 293:825.0 294:462.0 295:47.0 300:2.0 304:31.0 305:1342.0 306:460.0 307:289.0 308:56.0 313:131.0 314:8.0 315:54.0 318:13.0 319:163.0 320:67.0 321:108.0 323:35.0 324:1.0 325:5.0 326:13.0 330:11.0 331:20.0 332:148.0 333:7260.0 334:2452.0 335:1196.0 336:220.0 337:32.0 338:1.0 342:134.0 343:16.0 345:219.0 346:57.0 347:24.0 353:14.0 354:30.0 356:31.0 357:5.0 358:38.0 359:37.0 360:19.0 367:7.0 370:42.0 371:36.0 373:358.0 374:113.0 375:90.0 376:6.0 377:14.0 379:65.0 380:40.0 392:11.0 393:334.0 394:58.0 395:41.0 404:12.0 407:2.0 408:23.0 411:87.0 416:36.0 419:206.0 420:34.0 423:301.0 424:157.0 425:112.0 426:5.0 431:11.0 435:177.0 436:26.0 437:5.0 444:186.0 445:129.0 446:53.0 447:162.0 448:83.0 449:81.0 459:92.0 461:5.0 463:20.0 465:3.0 475:10.0 495:18.0 33037 C00818 DSLZVSRJTYRBFB-LLEIAEIESA-N ribose 553135 217 1662 85:8071.0 86:9472.0 87:11706.0 88:7002.0 89:91105.0 90:8121.0 91:4369.0 92:716.0 93:150.0 94:1908.0 95:1008.0 96:977.0 97:1171.0 98:3992.0 99:8420.0 100:38767.0 101:35431.0 102:21246.0 103:1062555.0 104:101843.0 105:73545.0 106:4592.0 107:540.0 108:433.0 109:560.0 110:342.0 111:3649.0 112:4750.0 113:10117.0 114:23592.0 115:17668.0 116:13805.0 117:109230.0 118:11975.0 119:17425.0 120:1771.0 121:1068.0 122:264.0 123:223.0 124:490.0 125:776.0 126:5174.0 127:6186.0 128:8002.0 129:97814.0 130:22694.0 131:49810.0 132:9013.0 133:126184.0 134:16740.0 135:11510.0 136:1035.0 137:500.0 138:344.0 139:493.0 140:3254.0 141:3357.0 142:9748.0 143:22182.0 144:4227.0 145:17074.0 146:3198.0 147:375117.0 148:57262.0 149:40239.0 150:4364.0 151:3292.0 152:1340.0 153:638.0 154:1442.0 155:901.0 156:2535.0 157:6798.0 158:14162.0 159:5779.0 160:88878.0 161:22083.0 162:5650.0 163:18841.0 164:2923.0 165:1841.0 166:742.0 167:788.0 168:8599.0 169:3141.0 170:3149.0 171:1006.0 172:5705.0 173:8342.0 174:13824.0 175:13239.0 176:2858.0 177:4854.0 178:983.0 179:658.0 180:226.0 181:294.0 182:780.0 183:469.0 184:1475.0 185:1038.0 186:2184.0 187:1389.0 188:1498.0 189:153465.0 190:31254.0 191:45785.0 192:7932.0 193:3678.0 194:628.0 195:210.0 196:224.0 197:244.0 198:6099.0 199:1204.0 200:4140.0 201:7215.0 202:2512.0 203:5654.0 204:34320.0 205:40466.0 206:9207.0 207:7314.0 208:1426.0 209:633.0 210:149.0 212:74.0 213:144.0 214:1492.0 215:2974.0 216:12410.0 217:452771.0 218:98512.0 219:44043.0 220:7266.0 221:9298.0 222:2680.0 223:805.0 224:547.0 226:505.0 227:230.0 228:2641.0 229:1503.0 230:2441.0 231:8395.0 232:5639.0 233:28087.0 234:10537.0 235:3493.0 236:765.0 237:380.0 238:138.0 239:4.0 240:1827.0 241:924.0 242:4523.0 243:2187.0 244:1605.0 245:628.0 246:2106.0 247:655.0 248:3408.0 249:755.0 250:373.0 251:248.0 252:219.0 253:185.0 254:241.0 255:331.0 256:3267.0 257:3399.0 258:1663.0 259:853.0 260:650.0 261:564.0 262:10720.0 263:3160.0 264:1409.0 265:884.0 266:337.0 267:347.0 268:197.0 269:249.0 270:271.0 271:264.0 272:2570.0 273:753.0 274:5826.0 275:1595.0 276:872.0 277:34584.0 278:10808.0 279:5827.0 280:1564.0 281:536.0 282:286.0 283:236.0 284:153.0 285:130.0 286:34.0 287:39.0 288:2420.0 289:726.0 290:801.0 291:3553.0 292:1079.0 293:635.0 294:186.0 295:68.0 296:25.0 298:31.0 299:4.0 301:86.0 302:522.0 303:229.0 304:371.0 305:2483.0 306:1911.0 307:136807.0 308:40304.0 309:20680.0 310:4279.0 311:1105.0 312:81.0 313:167.0 314:138.0 315:217.0 316:1467.0 317:526.0 318:724.0 319:1128.0 320:646.0 321:177.0 322:41.0 323:45.0 324:4.0 325:3.0 327:13.0 328:21.0 329:21.0 330:1832.0 331:2180.0 332:1221.0 333:603.0 334:141.0 335:15.0 336:43.0 337:24.0 339:27.0 341:17.0 342:10.0 344:19.0 345:27.0 346:252.0 347:21.0 348:14.0 349:18.0 353:35.0 354:19.0 360:8.0 361:25.0 362:2533.0 363:773.0 364:819.0 365:175.0 366:38.0 368:5.0 370:3.0 371:16.0 372:20.0 377:11.0 378:69.0 380:30.0 385:1.0 387:4.0 388:5.0 394:9.0 399:4.0 401:21.0 404:25.0 407:2.0 409:12.0 417:25.0 419:11.0 420:205.0 421:262.0 422:114.0 423:89.0 435:2.0 436:43.0 437:30.0 438:8.0 439:26.0 446:14.0 452:522.0 453:195.0 454:33.0 455:22.0 460:12.0 465:1.0 466:36.0 467:703.0 468:366.0 469:175.0 470:52.0 471:3.0 472:23.0 481:14.0 483:34.0 489:11.0 500:1.0 5779 C00121 HMFHBZSHGGEWLO-SOOFDHNKSA-N ribonic acid 597646 292 84543 86:34.0 87:189.0 88:350.0 89:1206.0 93:89.0 97:163.0 99:271.0 101:1055.0 102:1149.0 103:14449.0 104:1343.0 105:510.0 111:142.0 113:391.0 114:65.0 115:244.0 116:292.0 117:4183.0 118:357.0 119:78.0 125:85.0 129:1808.0 130:1437.0 131:1358.0 132:316.0 133:4108.0 134:646.0 135:379.0 141:281.0 142:49.0 143:1809.0 144:219.0 145:92.0 147:15767.0 148:2552.0 149:1820.0 150:145.0 151:61.0 157:484.0 159:32.0 161:10.0 163:23.0 169:25.0 170:30.0 173:26.0 175:356.0 176:76.0 177:116.0 178:27.0 185:120.0 187:38.0 189:2428.0 190:352.0 191:906.0 192:80.0 193:89.0 194:28.0 198:15.0 201:107.0 203:52.0 204:1478.0 205:1536.0 206:430.0 207:527.0 208:79.0 209:67.0 213:47.0 214:37.0 215:139.0 216:37.0 217:6180.0 218:1237.0 219:846.0 220:195.0 221:756.0 222:185.0 223:103.0 224:26.0 229:102.0 230:37.0 231:118.0 232:57.0 233:49.0 245:11.0 246:35.0 252:17.0 257:359.0 258:107.0 259:19.0 262:13.0 263:31.0 266:90.0 267:31.0 276:8.0 277:441.0 278:178.0 279:107.0 280:13.0 289:32.0 290:12.0 291:188.0 292:4938.0 293:1422.0 294:700.0 295:175.0 296:14.0 303:73.0 305:792.0 306:277.0 307:714.0 308:242.0 309:84.0 317:13.0 319:63.0 320:41.0 331:186.0 332:87.0 333:1015.0 334:203.0 335:172.0 348:36.0 349:17.0 379:32.0 380:6.0 393:47.0 394:7.0 421:17.0 422:28.0 424:39.0 470:24.0 5460677 C01685 QXKAIJAYHKCRRA-BXXZVTAOSA-N ribitol 575497 217 7362 85:248.0 86:43.0 87:65.0 88:62.0 89:897.0 90:98.0 92:20.0 95:22.0 99:113.0 100:224.0 101:774.0 102:28.0 103:6316.0 104:624.0 105:415.0 107:35.0 109:433.0 110:374.0 111:71.0 112:1.0 113:273.0 114:80.0 115:19.0 116:274.0 117:7478.0 118:701.0 119:297.0 126:2.0 128:44.0 129:3713.0 130:874.0 131:1633.0 132:149.0 133:1838.0 134:180.0 135:129.0 136:1.0 140:1.0 142:152.0 143:478.0 145:98.0 146:11.0 147:7935.0 148:1218.0 149:625.0 154:14.0 155:280.0 156:23.0 157:910.0 158:67.0 159:46.0 160:682.0 161:214.0 163:96.0 168:28.0 170:214.0 171:249.0 172:78.0 175:33.0 177:60.0 184:254.0 186:170.0 187:30.0 188:1.0 189:1390.0 190:239.0 191:807.0 192:173.0 199:50.0 201:192.0 203:352.0 204:1100.0 205:2227.0 206:389.0 207:148.0 211:6.0 216:1.0 217:5564.0 218:1297.0 219:501.0 220:120.0 221:136.0 223:16.0 224:117.0 228:1.0 229:104.0 230:12.0 231:45.0 233:16.0 234:26.0 239:7.0 243:251.0 244:59.0 245:4.0 246:1.0 251:165.0 277:387.0 278:34.0 279:2.0 297:7.0 299:30.0 302:17.0 305:61.0 307:471.0 308:88.0 309:19.0 317:81.0 319:760.0 320:194.0 321:144.0 322:1.0 332:138.0 349:39.0 827 C00474 HEBKCHPVOIAQTA-ZXFHETKHSA-N resorcinol 411619 239 34114 85:333.0 86:304.0 87:306.0 88:41.0 89:149.0 90:114.0 91:795.0 92:125.0 93:207.0 94:19.0 95:128.0 97:399.0 98:146.0 99:571.0 100:665.0 101:402.0 102:317.0 103:1109.0 104:297.0 105:433.0 106:142.0 107:686.0 109:102.0 110:351.0 111:19.0 112:693.0 113:306.0 114:257.0 115:578.0 116:109.0 117:2990.0 118:465.0 119:338.0 120:17.0 121:77.0 122:132.0 123:24.0 125:32.0 126:243.0 127:122.0 128:20.0 129:1026.0 130:541.0 131:655.0 132:715.0 133:1297.0 134:724.0 135:284.0 136:39.0 137:30.0 138:61.0 139:22.0 140:476.0 141:19.0 142:38.0 143:281.0 144:286.0 145:165.0 146:209.0 147:1431.0 148:129.0 149:15.0 150:101.0 151:45.0 152:40.0 153:66.0 155:36.0 157:249.0 158:137.0 159:129.0 160:42.0 163:20.0 165:50.0 166:84.0 167:98.0 168:48.0 171:201.0 172:159.0 173:360.0 174:284.0 175:45.0 179:3.0 180:14.0 181:58.0 183:76.0 184:304.0 186:130.0 187:28.0 188:116.0 189:165.0 190:144.0 191:97.0 192:47.0 193:35.0 194:4.0 195:56.0 196:41.0 197:68.0 199:19.0 203:67.0 204:202.0 205:81.0 206:37.0 209:14.0 211:40.0 212:24.0 215:40.0 219:287.0 220:128.0 221:1172.0 222:266.0 223:245.0 225:9.0 227:40.0 228:3.0 229:15.0 231:216.0 232:11.0 233:71.0 237:10.0 238:16.0 239:2190.0 240:1138.0 241:389.0 242:50.0 243:8.0 245:607.0 246:204.0 247:150.0 248:37.0 254:1303.0 255:362.0 256:160.0 257:105.0 258:4.0 260:21.0 263:1403.0 264:259.0 265:133.0 266:16.0 267:38.0 292:26.0 294:21.0 299:76.0 301:4.0 304:13.0 328:17.0 337:24.0 339:10.0 341:2.0 343:5.0 366:7.0 372:3.0 374:13.0 376:11.0 422:9.0 424:9.0 433:1.0 450:25.0 466:25.0 474:6.0 476:2.0 482:7.0 485:2.0 489:17.0 5054 C01751 GHMLBKRAJCXXBS-UHFFFAOYSA-N quinic acid 634900 345 4523 87:107.0 91:114.0 92:3.0 93:26.0 99:91.0 100:4.0 106:51.0 108:3.0 112:77.0 115:536.0 119:77.0 120:17.0 121:29.0 123:21.0 124:12.0 125:18.0 126:140.0 127:330.0 130:94.0 131:533.0 132:2.0 133:745.0 134:431.0 136:13.0 137:5.0 138:6.0 139:136.0 141:559.0 143:468.0 147:4537.0 148:790.0 149:692.0 150:49.0 151:189.0 154:24.0 157:65.0 158:6.0 161:36.0 165:9.0 167:239.0 168:114.0 169:34.0 176:73.0 181:98.0 183:277.0 185:90.0 186:82.0 187:46.0 189:19.0 191:109.0 192:194.0 193:148.0 194:90.0 195:94.0 196:19.0 197:14.0 198:23.0 199:91.0 200:29.0 204:670.0 205:263.0 208:5.0 210:18.0 212:13.0 213:17.0 214:9.0 215:89.0 216:98.0 221:115.0 222:22.0 223:19.0 224:9.0 225:10.0 227:16.0 228:10.0 236:1.0 237:15.0 238:1.0 239:582.0 240:112.0 241:88.0 242:45.0 243:272.0 244:220.0 250:7.0 254:22.0 255:2804.0 256:684.0 257:526.0 258:18.0 260:23.0 262:36.0 263:2.0 264:15.0 265:22.0 266:10.0 267:62.0 270:12.0 275:9.0 276:20.0 278:2.0 279:24.0 283:128.0 284:18.0 287:26.0 288:13.0 290:9.0 294:12.0 302:72.0 305:58.0 309:23.0 313:147.0 316:6.0 318:12.0 320:49.0 322:19.0 329:45.0 331:15.0 332:15.0 333:87.0 334:283.0 335:35.0 336:6.0 337:24.0 338:4.0 344:108.0 345:3653.0 346:1453.0 347:668.0 348:56.0 351:6.0 357:9.0 359:37.0 361:11.0 365:10.0 371:1.0 372:134.0 373:63.0 374:28.0 377:1.0 383:8.0 395:8.0 407:1.0 417:4.0 418:6.0 419:187.0 420:103.0 435:130.0 436:1.0 437:23.0 438:4.0 439:13.0 447:19.0 454:8.0 470:4.0 476:13.0 496:1.0 6508 C00296 AAWZDTNXLSGCEK-LNVDRNJUSA-N pyruvic acid 213805 174 5864 86:84.0 89:7609.0 90:671.0 91:90.0 98:6.0 99:2390.0 100:1953.0 101:104.0 110:81.0 114:306.0 115:3591.0 116:333.0 117:2148.0 118:94.0 130:355.0 136:66.0 143:134.0 144:3.0 148:23.0 158:709.0 159:180.0 160:5.0 173:5.0 174:9542.0 175:1130.0 176:403.0 184:60.0 189:139.0 191:166.0 199:33.0 208:6.0 209:2.0 210:1.0 228:22.0 247:1.0 251:9.0 296:2.0 297:1.0 318:6.0 322:9.0 425:10.0 1060 C00022 LCTONWCANYUPML-UHFFFAOYSA-N pyrogallol 495011 239 26714 85:498.0 86:16526.0 87:2107.0 88:2473.0 89:795.0 90:285.0 91:2432.0 92:200.0 93:3235.0 95:1451.0 99:58.0 100:9299.0 101:2275.0 102:1668.0 103:3305.0 104:586.0 105:2226.0 106:279.0 107:2233.0 108:434.0 109:189.0 110:2555.0 112:1324.0 113:612.0 114:3010.0 115:213.0 116:331.0 117:387.0 118:197.0 119:2925.0 120:996.0 121:1804.0 123:1089.0 124:616.0 125:1137.0 126:4149.0 127:263.0 128:1518.0 129:2729.0 130:5534.0 131:1015.0 132:285.0 133:5970.0 134:1210.0 135:481.0 136:61.0 137:758.0 138:320.0 139:7.0 140:179.0 141:130.0 143:458.0 144:367.0 146:5921.0 147:494.0 149:631.0 151:467.0 152:201.0 153:200.0 154:223.0 155:225.0 156:2023.0 157:98.0 158:944.0 160:934.0 161:231.0 162:198.0 163:224.0 164:608.0 166:14.0 167:129.0 168:73.0 170:1343.0 171:249.0 172:4507.0 173:398.0 174:15856.0 175:2925.0 176:1072.0 177:323.0 178:45.0 179:1229.0 181:361.0 182:673.0 183:324.0 184:55.0 185:102.0 188:142.0 189:179.0 190:14.0 193:382.0 195:510.0 196:426.0 197:225.0 199:291.0 200:225.0 202:131.0 203:50.0 204:36.0 208:64.0 209:154.0 211:3817.0 212:1086.0 213:1221.0 214:176.0 215:217.0 217:580.0 218:180.0 219:544.0 220:167.0 221:239.0 222:62.0 223:31.0 224:202.0 225:4.0 227:106.0 229:4330.0 230:1020.0 231:518.0 232:233.0 233:1.0 238:58.0 239:20387.0 240:5176.0 241:2170.0 242:262.0 244:201.0 246:76.0 248:63.0 249:48.0 253:139.0 254:625.0 255:415.0 256:132.0 257:263.0 258:14.0 263:422.0 267:142.0 268:4.0 269:17.0 270:79.0 271:2170.0 272:545.0 273:272.0 274:238.0 275:73.0 277:11.0 278:52.0 280:13.0 281:8.0 282:1.0 285:378.0 286:307.0 287:190.0 290:47.0 291:61.0 293:154.0 296:35.0 297:5.0 298:30.0 300:24.0 301:15.0 304:1.0 309:40.0 310:23.0 313:11.0 315:72.0 316:162.0 317:47.0 318:35.0 319:61.0 320:58.0 321:51.0 323:16.0 327:752.0 328:388.0 329:122.0 331:17.0 332:6.0 334:22.0 337:3.0 338:63.0 339:10.0 340:68.0 341:86.0 342:4279.0 343:1246.0 344:663.0 345:85.0 356:15.0 361:7.0 362:17.0 363:56.0 364:2.0 365:42.0 366:20.0 367:26.0 377:28.0 378:2.0 379:15.0 380:32.0 381:9.0 385:35.0 394:5.0 401:54.0 402:3.0 403:8.0 404:8.0 408:7.0 409:10.0 410:8.0 411:11.0 413:20.0 415:26.0 417:8.0 423:4.0 425:6.0 427:6.0 437:15.0 438:9.0 445:1.0 454:1.0 466:6.0 469:3.0 480:1.0 481:8.0 483:2.0 487:28.0 489:21.0 490:2.0 493:3.0 494:3.0 496:10.0 497:3.0 500:2.0 1057 C01108 WQGWDDDVZFFDIG-UHFFFAOYSA-N putrescine 588119 174 21703 85:624.0 86:17614.0 87:1954.0 88:701.0 95:37.0 96:1.0 97:93.0 98:646.0 99:2310.0 100:8640.0 101:1171.0 102:973.0 103:9.0 110:382.0 111:26.0 112:811.0 113:463.0 114:1772.0 115:664.0 116:1599.0 117:894.0 118:197.0 124:16.0 125:39.0 126:2092.0 127:226.0 128:1088.0 129:243.0 130:4521.0 131:1582.0 132:862.0 140:655.0 141:77.0 142:1872.0 143:265.0 144:500.0 145:66.0 146:2422.0 153:32.0 156:175.0 158:658.0 159:41.0 160:306.0 161:249.0 162:38.0 167:11.0 170:321.0 171:88.0 172:4206.0 173:1002.0 174:64169.0 175:12035.0 176:5347.0 177:502.0 178:41.0 184:47.0 185:2.0 186:296.0 187:692.0 188:367.0 189:59.0 197:135.0 198:99.0 199:162.0 200:3458.0 201:589.0 202:310.0 211:2.0 212:60.0 213:29.0 214:4453.0 215:873.0 216:342.0 228:51.0 229:24.0 242:2.0 361:457.0 362:101.0 363:68.0 376:189.0 377:35.0 1045 C00138 KIDHWZJUCRJVML-UHFFFAOYSA-N pseudo uridine 813899 217 1688 86:237.0 88:11.0 89:59.0 98:89.0 99:253.0 100:1259.0 101:467.0 102:246.0 103:1528.0 104:31.0 105:44.0 106:207.0 107:166.0 109:7.0 110:112.0 111:375.0 113:146.0 114:80.0 115:64.0 116:328.0 117:474.0 118:55.0 122:3.0 124:1.0 125:164.0 127:342.0 128:214.0 129:1201.0 130:286.0 131:481.0 132:107.0 133:1244.0 134:252.0 136:17.0 137:5.0 140:118.0 141:89.0 142:644.0 143:887.0 144:172.0 145:62.0 147:4539.0 148:445.0 149:337.0 150:116.0 151:2.0 154:38.0 155:24.0 157:175.0 158:206.0 159:110.0 160:40.0 161:40.0 164:26.0 166:61.0 168:25.0 169:17.0 171:22.0 172:115.0 173:30.0 174:800.0 175:136.0 176:8.0 177:65.0 178:6.0 180:1.0 181:7.0 182:1.0 183:6.0 185:91.0 189:243.0 190:16.0 191:131.0 192:29.0 193:107.0 194:34.0 195:53.0 196:10.0 197:1.0 198:16.0 201:467.0 202:66.0 203:3.0 204:120.0 213:11.0 214:36.0 215:679.0 216:135.0 217:14462.0 218:2884.0 219:1244.0 220:165.0 221:79.0 222:23.0 223:5.0 228:1.0 230:434.0 231:113.0 232:18.0 233:3.0 239:74.0 240:30.0 241:38.0 243:3.0 251:47.0 253:18.0 254:44.0 255:82.0 256:3.0 257:7.0 262:17.0 265:47.0 267:239.0 268:17.0 269:572.0 270:83.0 271:29.0 272:1.0 280:32.0 281:81.0 282:61.0 283:191.0 284:39.0 285:39.0 286:16.0 291:38.0 295:4.0 297:21.0 311:58.0 323:17.0 328:25.0 341:13.0 355:312.0 356:157.0 357:1485.0 358:449.0 359:217.0 360:14.0 369:51.0 370:56.0 371:256.0 372:97.0 383:208.0 384:50.0 385:1.0 386:80.0 395:23.0 409:27.0 411:194.0 412:15.0 424:660.0 425:232.0 426:124.0 427:8.0 440:9.0 443:16.0 446:23.0 453:1.0 473:10.0 495:30.0 496:59.0 498:10.0 499:21.0 500:38.0 15047 C02067 PTJWIQPHWPFNBW-GBNDHIKLSA-N propane-1,3-diol NIST 214380 177 282 85:801.0 86:145.0 87:673.0 99:342.0 100:269.0 101:1134.0 102:390.0 103:1442.0 104:191.0 105:263.0 113:55.0 115:7165.0 116:474.0 119:330.0 129:59.0 130:5199.0 131:1969.0 133:1784.0 135:367.0 145:32.0 147:17505.0 148:2962.0 149:1307.0 150:157.0 151:34.0 163:52.0 164:30.0 176:36.0 177:1417.0 178:147.0 179:81.0 180:21.0 183:38.0 186:23.0 192:22.0 201:32.0 203:21.0 205:278.0 213:45.0 227:17.0 231:24.0 235:29.0 241:30.0 251:33.0 269:24.0 279:50.0 286:13.0 353:13.0 356:13.0 371:32.0 374:26.0 379:17.0 391:22.0 396:18.0 405:19.0 406:20.0 417:18.0 419:22.0 435:15.0 436:24.0 446:13.0 500:20.0 10442 C02457 YPFDHNVEDLHUCE-UHFFFAOYSA-N proline 364716 142 8 85:2056.0 86:1998.0 87:940.0 88:328.0 89:338.0 90:51.0 92:149.0 94:210.0 95:311.0 96:577.0 97:573.0 98:1498.0 99:2820.0 100:4125.0 101:1740.0 102:731.0 103:1654.0 104:106.0 105:427.0 106:176.0 107:465.0 108:67.0 109:52.0 110:311.0 111:232.0 112:301.0 113:996.0 114:329.0 115:1985.0 116:429.0 117:1213.0 118:146.0 119:466.0 120:44.0 121:71.0 122:64.0 123:52.0 124:625.0 125:120.0 126:878.0 127:934.0 128:807.0 129:255.0 131:2440.0 132:478.0 133:3064.0 134:570.0 135:94.0 138:158.0 139:151.0 140:2324.0 141:1105.0 142:160084.0 143:21857.0 144:6216.0 145:351.0 147:17915.0 148:2674.0 149:1091.0 150:66.0 152:85.0 154:93.0 156:89.0 158:368.0 159:85.0 160:31.0 166:8.0 168:85.0 169:16.0 170:1512.0 171:205.0 172:283.0 173:95.0 174:94.0 175:649.0 177:23.0 181:51.0 182:29.0 188:19.0 198:37.0 210:19.0 214:104.0 216:5899.0 217:1120.0 218:633.0 219:99.0 230:135.0 240:124.0 242:98.0 244:451.0 245:50.0 246:27.0 255:25.0 257:65.0 258:18.0 259:98.0 344:19.0 381:14.0 389:16.0 433:15.0 145742 C00148 ONIBWKKTOPOVIA-BYPYZUCNSA-N piperidone 275603 156 34023 85:313.0 86:2133.0 87:100.0 89:10.0 91:1.0 92:54.0 93:54.0 94:68.0 95:129.0 97:4.0 98:339.0 99:78.0 100:2441.0 101:229.0 102:141.0 103:160.0 104:41.0 105:172.0 106:216.0 107:648.0 109:93.0 110:545.0 111:5.0 112:96.0 113:22.0 114:137.0 115:193.0 116:188.0 117:101.0 118:56.0 119:47.0 122:30.0 126:693.0 127:556.0 128:915.0 129:179.0 130:428.0 131:73.0 133:135.0 134:199.0 135:185.0 136:25.0 137:5.0 138:1.0 140:253.0 141:40.0 142:11.0 143:136.0 145:29.0 146:25.0 147:758.0 148:20.0 150:51.0 151:21.0 152:587.0 153:6.0 154:1697.0 155:182.0 156:13568.0 157:1607.0 158:496.0 159:31.0 160:8.0 161:11.0 162:17.0 163:22.0 166:16.0 167:127.0 168:38.0 170:5317.0 171:3804.0 172:641.0 173:167.0 176:1.0 177:22.0 179:6.0 182:6.0 184:368.0 185:3.0 186:7.0 190:5.0 191:16.0 192:8.0 199:69.0 203:11.0 205:34.0 206:6.0 210:1.0 212:11.0 217:23.0 218:63.0 219:11.0 220:10.0 231:7.0 234:13.0 235:36.0 241:30.0 248:6.0 249:6.0 252:1.0 253:1.0 257:2.0 273:15.0 275:12.0 278:9.0 283:2.0 288:10.0 290:40.0 293:8.0 294:1.0 300:1.0 304:10.0 317:24.0 319:3.0 323:10.0 328:12.0 338:20.0 342:5.0 347:14.0 366:2.0 367:3.0 368:8.0 378:18.0 380:21.0 383:3.0 394:24.0 402:13.0 415:9.0 421:14.0 423:9.0 434:10.0 447:7.0 464:20.0 470:9.0 471:40.0 473:3.0 475:5.0 479:7.0 485:20.0 488:3.0 496:5.0 498:10.0 500:18.0 12665 XUWHAWMETYGRKB-UHFFFAOYSA-N pipecolinic acid 404121 156 2448 85:187.0 88:116.0 99:41.0 100:66.0 101:16.0 103:96.0 109:24.0 110:3.0 113:34.0 114:48.0 116:62.0 117:22.0 126:6.0 127:56.0 128:38.0 130:33.0 134:136.0 147:48.0 151:152.0 152:36.0 156:4170.0 157:475.0 158:163.0 168:30.0 171:57.0 181:23.0 184:125.0 186:10.0 193:50.0 216:8.0 227:24.0 230:88.0 231:22.0 299:135.0 300:78.0 304:20.0 318:8.0 363:26.0 391:1.0 400:3.0 407:6.0 410:5.0 435:5.0 467:3.0 487:21.0 499:1.0 500:1.0 6931662 HXEACLLIILLPRG-RXMQYKEDSA-N pinitol 622466 260 16544 85:9395.0 86:1247.0 87:3795.0 88:1582.0 89:101591.0 90:8600.0 91:6349.0 92:451.0 93:526.0 94:227.0 95:1533.0 96:175.0 97:1364.0 98:1082.0 99:8159.0 100:1129.0 101:11924.0 102:3254.0 103:78294.0 104:7604.0 105:5939.0 106:408.0 107:576.0 108:301.0 109:3162.0 110:453.0 111:5748.0 112:942.0 113:3906.0 114:782.0 115:5105.0 116:17470.0 117:11099.0 118:1686.0 119:8789.0 120:980.0 121:694.0 122:26.0 123:511.0 124:135.0 125:1071.0 126:454.0 127:4572.0 128:1170.0 129:87537.0 130:9735.0 131:38797.0 132:5617.0 133:129920.0 134:16710.0 135:9102.0 136:754.0 137:526.0 138:109.0 139:962.0 140:301.0 141:1680.0 142:2349.0 143:23890.0 144:4151.0 145:7226.0 146:8952.0 147:230536.0 148:34787.0 149:22811.0 150:2500.0 151:1736.0 152:235.0 153:1575.0 154:559.0 155:3267.0 156:1784.0 157:9843.0 158:1369.0 159:64757.0 160:8439.0 161:6534.0 162:981.0 163:25547.0 164:4100.0 165:2318.0 166:430.0 167:453.0 168:204.0 169:2143.0 170:490.0 171:843.0 172:1922.0 173:2837.0 174:467.0 175:3970.0 176:558.0 177:17928.0 178:3079.0 179:1869.0 180:320.0 181:1348.0 182:408.0 183:979.0 184:133.0 185:3165.0 186:544.0 187:1067.0 188:287.0 189:8851.0 190:8045.0 191:79970.0 192:14144.0 193:6677.0 194:846.0 195:340.0 196:145.0 197:1057.0 198:232.0 199:489.0 200:155.0 201:1125.0 202:197.0 203:5077.0 204:26887.0 205:17549.0 206:4688.0 207:36882.0 208:6467.0 209:3213.0 210:448.0 211:363.0 212:111.0 213:889.0 214:233.0 215:2748.0 216:980.0 217:108708.0 218:22146.0 219:10422.0 220:2034.0 221:10727.0 222:2624.0 223:1505.0 224:277.0 225:169.0 226:76.0 227:489.0 228:334.0 229:836.0 230:4830.0 231:4664.0 232:1121.0 233:22289.0 234:4616.0 235:2668.0 236:379.0 237:510.0 238:92.0 239:941.0 240:177.0 241:344.0 242:307.0 243:5995.0 244:1469.0 245:4922.0 246:1840.0 247:32786.0 248:7184.0 249:3418.0 250:479.0 251:379.0 252:114.0 253:76.0 254:296.0 255:1836.0 256:432.0 257:941.0 258:151.0 259:1422.0 260:81723.0 261:20002.0 262:7817.0 263:1391.0 264:374.0 265:11689.0 266:3035.0 267:1667.0 268:277.0 269:329.0 270:345.0 271:1991.0 272:415.0 273:441.0 274:97.0 275:151.0 276:69.0 277:342.0 278:275.0 279:255.0 280:72.0 281:59.0 282:14.0 283:16.0 284:47.0 285:1856.0 286:517.0 287:628.0 288:154.0 289:138.0 290:82.0 291:3234.0 292:1178.0 293:2162.0 294:573.0 295:387.0 296:70.0 297:54.0 298:9.0 301:106.0 302:101.0 303:336.0 304:1033.0 305:27696.0 306:8655.0 307:4661.0 308:941.0 309:844.0 310:161.0 311:70.0 312:22.0 313:65.0 314:43.0 315:166.0 316:126.0 317:2104.0 318:40629.0 319:14413.0 320:6941.0 321:1662.0 322:461.0 323:117.0 324:37.0 325:25.0 326:13.0 327:201.0 328:174.0 329:341.0 330:175.0 331:872.0 332:440.0 333:318.0 334:358.0 335:2341.0 336:700.0 337:327.0 338:89.0 339:29.0 340:51.0 341:80.0 342:468.0 343:13857.0 344:5095.0 345:4184.0 346:1172.0 347:437.0 348:239.0 349:117.0 350:40.0 356:11.0 357:14.0 358:107.0 359:2547.0 360:988.0 361:921.0 362:218.0 363:111.0 366:37.0 367:2470.0 368:885.0 369:557.0 370:105.0 373:282.0 374:7800.0 375:4989.0 376:2076.0 377:600.0 378:193.0 379:78.0 380:19.0 382:23.0 385:6.0 389:8.0 390:7.0 391:52.0 392:87.0 393:352.0 394:162.0 395:89.0 400:8.0 403:3.0 404:54.0 405:44.0 406:104.0 407:31.0 412:4.0 416:8.0 417:754.0 418:369.0 419:586.0 420:247.0 421:85.0 422:18.0 431:250.0 432:4798.0 433:6249.0 434:3182.0 435:1368.0 436:340.0 437:147.0 438:21.0 448:322.0 449:5265.0 450:2659.0 451:1279.0 452:351.0 453:93.0 454:4.0 458:5.0 464:37.0 465:29.0 466:5.0 467:13.0 479:9.0 480:12.0 164619 C03844 DSCFFEYYQKSRSV-FEPQRWDDSA-N phytosphingosine 910976 204 171211 87:397.0 88:730.0 89:874.0 91:987.0 93:161.0 95:1050.0 97:1193.0 99:275.0 100:3999.0 101:1245.0 102:1696.0 103:3879.0 105:282.0 111:438.0 112:150.0 113:235.0 114:896.0 115:1398.0 116:3696.0 117:1599.0 118:356.0 119:207.0 125:134.0 128:638.0 129:3267.0 130:924.0 131:861.0 132:1790.0 133:1790.0 134:209.0 141:40.0 143:599.0 145:207.0 147:6661.0 148:959.0 149:421.0 154:115.0 159:114.0 165:157.0 171:57.0 174:173.0 175:153.0 177:589.0 183:51.0 188:1986.0 189:667.0 190:272.0 192:214.0 202:152.0 203:1157.0 204:44348.0 205:7918.0 206:3298.0 207:933.0 208:243.0 214:67.0 220:108.0 242:121.0 243:57.0 251:102.0 276:32.0 278:412.0 279:127.0 281:183.0 292:33.0 296:43.0 298:17.0 299:955.0 300:169.0 302:44.0 303:51.0 310:49.0 311:51.0 314:32.0 322:48.0 331:40.0 332:63.0 337:73.0 367:39.0 387:51.0 411:48.0 412:669.0 413:281.0 414:137.0 425:53.0 448:52.0 450:50.0 457:15.0 465:31.0 469:54.0 472:101.0 492:62.0 122121 C12144 AERBNCYCJBRYDG-KSZLIROESA-N p-hydroxylphenyllactic acid 654036 308 131590 85:2215.0 86:1344.0 87:2899.0 88:519.0 89:13136.0 90:2723.0 93:1102.0 94:158.0 95:1201.0 96:579.0 97:851.0 98:588.0 99:2702.0 101:4568.0 102:3343.0 103:11556.0 104:2403.0 105:4745.0 106:1128.0 107:1523.0 111:585.0 113:567.0 115:4542.0 116:3517.0 117:5703.0 119:16411.0 120:1714.0 121:1683.0 122:355.0 123:440.0 124:169.0 125:376.0 127:228.0 129:2603.0 130:2580.0 131:12108.0 132:3257.0 133:19695.0 134:2799.0 135:6217.0 136:885.0 137:1458.0 138:55.0 139:917.0 140:260.0 141:1638.0 143:1658.0 144:678.0 145:2175.0 146:4261.0 147:54976.0 148:14632.0 149:15778.0 150:2588.0 151:2627.0 152:500.0 153:245.0 156:671.0 157:3191.0 159:1733.0 161:2570.0 162:961.0 163:6403.0 164:1809.0 165:1334.0 166:649.0 167:416.0 172:739.0 175:2101.0 176:791.0 177:4768.0 178:1278.0 179:180002.0 180:29248.0 181:8670.0 182:687.0 185:289.0 187:1125.0 188:2185.0 190:641.0 192:1536.0 193:5584.0 194:823.0 195:596.0 196:303.0 197:309.0 203:1042.0 205:7627.0 206:983.0 207:2172.0 208:414.0 209:1335.0 210:259.0 211:141.0 213:104.0 219:2799.0 220:827.0 222:151.0 223:1595.0 224:463.0 225:444.0 231:637.0 233:497.0 235:425.0 236:175.0 237:273.0 238:145.0 239:397.0 249:1828.0 250:598.0 251:1170.0 252:450.0 253:1368.0 254:198.0 263:124.0 264:191.0 265:1535.0 266:532.0 267:1035.0 268:172.0 270:321.0 273:245.0 278:128.0 279:298.0 280:932.0 281:4183.0 282:1255.0 283:816.0 284:184.0 292:2692.0 293:8819.0 294:3872.0 295:1298.0 296:488.0 297:2406.0 298:999.0 299:438.0 300:205.0 301:143.0 303:160.0 304:185.0 307:340.0 308:22663.0 309:7507.0 310:2848.0 311:637.0 312:1483.0 313:740.0 314:318.0 321:168.0 322:46.0 324:66.0 325:105.0 327:1913.0 328:697.0 329:480.0 337:14.0 339:126.0 340:180.0 342:836.0 343:283.0 344:200.0 354:170.0 355:2842.0 356:1775.0 363:77.0 364:109.0 369:218.0 371:24.0 383:870.0 384:477.0 385:140.0 386:53.0 395:6.0 398:299.0 399:162.0 400:66.0 421:29.0 422:153.0 423:1453.0 424:755.0 425:307.0 426:97.0 438:36.0 439:8.0 465:17.0 480:10.0 481:14.0 9378 C03672 JVGVDSSUAVXRDY-UHFFFAOYSA-N phosphate 345365 314 4 85:2157.0 86:4845.0 87:5305.0 88:1544.0 89:6178.0 90:913.0 91:5486.0 92:639.0 93:1090.0 94:256.0 95:178.0 96:901.0 97:221.0 98:1216.0 99:626.0 100:3524.0 103:17906.0 104:4250.0 105:12326.0 106:1911.0 107:7514.0 108:751.0 109:2429.0 110:239.0 112:225.0 113:1044.0 114:607.0 115:23611.0 116:3246.0 117:2166.0 118:1082.0 119:15220.0 120:2183.0 121:11456.0 122:1330.0 123:5152.0 124:478.0 125:397.0 126:608.0 130:541.0 131:11922.0 132:2542.0 133:82619.0 134:12079.0 135:30184.0 136:3182.0 137:17801.0 138:1549.0 139:1516.0 140:106.0 141:38.0 143:303.0 144:110.0 145:852.0 146:352.0 147:11829.0 148:2149.0 149:2002.0 150:962.0 151:12734.0 152:1341.0 153:2065.0 154:229.0 155:225.0 157:186.0 161:725.0 162:345.0 163:2689.0 164:611.0 165:6169.0 166:1281.0 167:5995.0 168:802.0 169:702.0 170:270.0 171:601.0 172:427.0 173:309.0 174:8375.0 175:1438.0 176:1170.0 177:3097.0 178:1271.0 179:3751.0 180:1142.0 181:17093.0 182:2582.0 183:6047.0 184:1278.0 185:815.0 186:332.0 187:214.0 188:347.0 189:5568.0 190:1226.0 191:21424.0 192:4536.0 193:26195.0 194:4803.0 195:6376.0 196:1216.0 197:1848.0 198:512.0 199:299.0 200:318.0 201:67.0 202:241.0 203:104.0 206:258.0 207:22356.0 208:4669.0 209:3774.0 210:1226.0 211:53568.0 212:8122.0 213:3966.0 214:536.0 215:251.0 216:68.0 221:1996.0 222:436.0 223:582.0 224:176.0 225:12691.0 226:2134.0 227:3444.0 228:478.0 229:232.0 230:91.0 233:94.0 235:47.0 237:160.0 238:106.0 239:393.0 240:107.0 241:154.0 242:18.0 243:76.0 244:60.0 248:39.0 249:62.0 250:82.0 251:135.0 252:114.0 253:953.0 254:289.0 255:766.0 256:327.0 257:133.0 258:64.0 261:72.0 263:51.0 266:12.0 267:931.0 268:405.0 269:1724.0 270:392.0 271:338.0 272:124.0 273:86.0 274:51.0 275:104.0 279:10.0 281:20.0 282:213.0 283:13073.0 284:3709.0 285:2127.0 286:429.0 287:69.0 288:68.0 290:87.0 291:16.0 292:60.0 294:88.0 296:13.0 297:172.0 298:3530.0 299:194352.0 300:49418.0 301:26327.0 302:4432.0 303:1082.0 304:228.0 305:87.0 306:177.0 307:170.0 308:128.0 309:164.0 310:108.0 311:123.0 312:74.0 313:765.0 314:25498.0 315:6708.0 316:3215.0 317:575.0 318:83.0 323:28.0 338:46.0 341:66.0 343:26.0 350:26.0 354:47.0 358:95.0 360:89.0 361:46.0 363:33.0 364:27.0 372:92.0 374:78.0 375:97.0 377:18.0 380:30.0 382:39.0 386:28.0 387:35.0 392:36.0 394:38.0 398:32.0 414:36.0 416:26.0 418:25.0 421:47.0 423:39.0 426:18.0 444:39.0 447:43.0 449:37.0 451:28.0 455:23.0 457:16.0 461:39.0 469:37.0 472:26.0 477:6.0 483:38.0 487:24.0 489:50.0 491:50.0 492:51.0 493:66.0 497:45.0 499:49.0 500:21.0 1004 C00009 NBIIXXVUZAFLBC-UHFFFAOYSA-N phenylethylamine 513300 174 16890 86:5896.0 87:600.0 88:548.0 90:188.0 91:2636.0 92:206.0 93:1.0 97:1.0 98:48.0 99:129.0 100:2765.0 101:192.0 102:109.0 103:2633.0 104:279.0 107:378.0 108:74.0 110:55.0 113:65.0 114:106.0 116:481.0 121:196.0 122:31.0 124:2.0 127:165.0 128:135.0 129:158.0 130:745.0 134:29.0 135:9.0 139:10.0 143:120.0 144:297.0 146:47.0 155:163.0 158:53.0 160:164.0 161:9.0 162:213.0 172:80.0 174:6708.0 175:987.0 176:1114.0 177:52.0 179:71.0 184:188.0 185:4.0 186:303.0 188:70.0 189:45.0 204:34.0 205:3.0 215:19.0 216:3.0 219:438.0 220:31.0 243:18.0 250:327.0 251:134.0 271:73.0 272:56.0 288:1.0 289:22.0 299:23.0 300:6.0 404:2.0 467:17.0 1001 C05332 BHHGXPLMPWCGHP-UHFFFAOYSA-N phenylalanine 537804 218 33 85:116.0 86:960.0 87:386.0 88:130.0 89:524.0 90:333.0 91:7394.0 92:957.0 93:245.0 95:80.0 97:48.0 98:130.0 99:52.0 100:9746.0 101:1177.0 102:805.0 103:1034.0 104:243.0 105:388.0 107:71.0 113:39.0 114:39.0 115:219.0 116:165.0 117:780.0 118:464.0 119:424.0 120:416.0 121:430.0 122:59.0 123:39.0 129:97.0 130:1679.0 131:1133.0 132:1341.0 133:1146.0 134:336.0 135:293.0 136:49.0 138:34.0 139:49.0 140:25.0 141:29.0 142:42.0 144:83.0 145:192.0 146:426.0 147:6295.0 148:898.0 149:575.0 150:95.0 151:46.0 152:15.0 153:27.0 154:22.0 156:27.0 158:130.0 159:184.0 160:581.0 161:110.0 162:249.0 163:322.0 164:97.0 165:70.0 166:20.0 170:26.0 172:26.0 173:36.0 174:206.0 175:105.0 176:336.0 177:374.0 178:83.0 179:42.0 180:31.0 182:17.0 183:47.0 185:37.0 187:18.0 188:20.0 189:27.0 190:164.0 191:107.0 192:10455.0 193:1749.0 194:397.0 195:62.0 196:35.0 198:13.0 202:81.0 203:240.0 204:317.0 205:90.0 206:61.0 210:28.0 211:37.0 215:22.0 216:32.0 218:13238.0 219:2354.0 220:1006.0 221:86.0 235:21.0 239:14.0 266:599.0 267:219.0 268:127.0 270:27.0 277:22.0 278:36.0 279:36.0 282:33.0 284:20.0 286:21.0 294:142.0 295:52.0 297:44.0 299:31.0 300:16.0 301:35.0 308:20.0 310:28.0 311:13.0 313:29.0 314:18.0 315:27.0 317:24.0 320:28.0 324:23.0 326:26.0 329:14.0 331:30.0 334:43.0 336:14.0 337:20.0 339:24.0 341:15.0 343:21.0 346:21.0 351:14.0 352:22.0 362:20.0 363:27.0 364:29.0 366:13.0 367:28.0 369:16.0 374:14.0 375:32.0 378:28.0 380:21.0 382:28.0 385:20.0 386:35.0 389:14.0 390:25.0 392:18.0 393:22.0 394:14.0 402:32.0 403:23.0 404:21.0 406:22.0 407:27.0 411:38.0 413:23.0 414:18.0 416:15.0 418:23.0 419:43.0 420:23.0 421:23.0 422:19.0 423:21.0 424:35.0 425:43.0 426:20.0 427:43.0 429:31.0 434:15.0 436:37.0 437:24.0 438:20.0 440:36.0 443:18.0 447:36.0 450:19.0 451:21.0 452:13.0 469:19.0 479:21.0 481:25.0 499:12.0 6140 C00079 COLNVLDHVKWLRT-QMMMGPOBSA-N phenylacetic acid 368081 164 1733 85:15.0 86:1825.0 87:567.0 88:240.0 89:6578.0 90:5347.0 91:20552.0 92:1827.0 93:126.0 94:19.0 95:266.0 97:74.0 100:1526.0 101:518.0 102:229.0 103:171.0 105:671.0 106:137.0 108:56.0 112:135.0 116:127.0 117:4352.0 118:2311.0 119:769.0 120:88.0 121:1111.0 122:24.0 123:38.0 124:38.0 130:280.0 131:53.0 132:343.0 133:940.0 135:497.0 136:21.0 137:6176.0 138:606.0 139:203.0 140:14.0 144:86.0 146:76.0 148:623.0 149:1102.0 150:506.0 151:25.0 152:34.0 156:43.0 157:2.0 158:34.0 159:26.0 160:168.0 161:94.0 162:105.0 164:16859.0 165:5950.0 166:1200.0 167:158.0 168:38.0 175:2817.0 176:1132.0 177:373.0 178:27.0 186:4.0 187:14.0 190:30.0 192:62.0 193:12034.0 194:2080.0 195:483.0 204:31.0 206:39.0 208:821.0 209:171.0 216:2.0 225:69.0 248:6.0 249:424.0 250:524.0 251:86.0 257:1.0 258:1.0 260:19.0 276:129.0 279:12.0 282:16.0 285:8.0 296:1.0 300:178.0 301:93.0 306:7.0 314:101.0 316:59.0 326:18.0 327:2.0 328:1.0 334:41.0 349:12.0 352:26.0 355:26.0 365:3.0 376:1.0 394:9.0 396:1.0 407:9.0 416:1.0 427:9.0 453:21.0 454:1.0 455:1.0 464:22.0 479:1.0 480:11.0 999 C07086 WLJVXDMOQOGPHL-UHFFFAOYSA-N phenol 218927 151 31889 91:2045.0 92:161.0 93:334.0 94:209.0 95:2491.0 96:415.0 97:231.0 105:135.0 106:56.0 110:100.0 111:75.0 112:21.0 120:80.0 121:643.0 122:37.0 123:637.0 124:89.0 125:41.0 131:307.0 132:52.0 134:140.0 135:1287.0 136:193.0 137:125.0 145:37.0 149:73.0 150:28.0 151:15374.0 152:2150.0 153:646.0 154:68.0 166:3125.0 167:465.0 168:102.0 170:10.0 174:109.0 189:40.0 246:20.0 287:37.0 300:22.0 317:16.0 324:18.0 341:9.0 421:39.0 424:20.0 427:19.0 448:25.0 461:37.0 473:18.0 477:29.0 478:16.0 492:15.0 996 C00146 ISWSIDIOOBJBQZ-UHFFFAOYSA-N pentitol 563801 307 3469 88:123.0 89:928.0 90:108.0 98:69.0 99:137.0 100:7.0 101:8.0 102:154.0 103:5399.0 104:501.0 105:177.0 111:32.0 113:1.0 115:213.0 116:137.0 117:1282.0 118:98.0 119:45.0 120:2.0 123:3.0 127:233.0 130:1217.0 131:731.0 132:207.0 133:669.0 134:177.0 135:78.0 136:8.0 141:13.0 142:18.0 143:369.0 146:76.0 147:4380.0 148:590.0 149:104.0 150:28.0 151:35.0 157:1254.0 158:93.0 159:28.0 161:15.0 163:15.0 168:39.0 169:17.0 175:35.0 176:5.0 177:11.0 178:1.0 182:6.0 184:28.0 185:55.0 188:43.0 189:637.0 190:39.0 191:432.0 192:60.0 201:5.0 202:18.0 203:403.0 204:529.0 205:1046.0 206:264.0 207:19.0 213:8.0 215:117.0 217:3906.0 218:769.0 219:387.0 220:34.0 221:107.0 225:9.0 227:13.0 229:373.0 230:53.0 231:88.0 233:33.0 242:9.0 243:239.0 244:50.0 247:35.0 248:28.0 250:3.0 261:59.0 263:2.0 274:21.0 277:312.0 278:52.0 279:49.0 280:14.0 291:77.0 301:1.0 302:12.0 303:13.0 304:18.0 305:77.0 306:12.0 307:1367.0 308:404.0 309:137.0 310:30.0 311:17.0 317:109.0 318:6.0 319:1308.0 320:421.0 321:114.0 322:22.0 330:7.0 333:15.0 338:28.0 345:8.0 346:13.0 347:15.0 348:38.0 349:1.0 351:12.0 359:8.0 362:3.0 368:23.0 370:7.0 372:1.0 378:24.0 381:4.0 386:18.0 388:5.0 390:9.0 393:23.0 395:17.0 397:8.0 402:11.0 410:4.0 419:18.0 422:22.0 428:18.0 433:15.0 437:1.0 448:14.0 454:12.0 456:8.0 458:1.0 465:11.0 469:8.0 474:5.0 480:24.0 486:11.0 495:29.0 497:21.0 827 D00061 HEBKCHPVOIAQTA-UHFFFAOYSA-N pentadecanoic acid 674647 117 1680 85:1079.0 86:936.0 87:668.0 88:311.0 89:1235.0 90:252.0 91:363.0 92:121.0 93:924.0 94:23.0 95:2663.0 96:207.0 97:1950.0 98:1682.0 99:1097.0 100:375.0 101:739.0 102:111.0 103:398.0 105:1755.0 106:21.0 107:560.0 109:714.0 110:435.0 111:832.0 112:533.0 113:210.0 114:84.0 115:386.0 116:3014.0 117:51588.0 118:5064.0 119:2265.0 120:57.0 121:350.0 122:9.0 123:205.0 124:23.0 125:265.0 126:192.0 127:184.0 128:189.0 129:22324.0 130:2896.0 131:8800.0 132:18309.0 133:3112.0 134:1429.0 135:121.0 136:2.0 137:75.0 139:96.0 140:121.0 141:128.0 142:1.0 143:1766.0 144:192.0 145:9487.0 146:1252.0 148:1.0 151:65.0 152:13.0 153:73.0 154:130.0 155:53.0 156:74.0 157:376.0 158:128.0 159:1112.0 160:219.0 161:10.0 165:16.0 167:6.0 168:140.0 169:52.0 170:27.0 171:831.0 172:176.0 173:320.0 174:1137.0 175:378.0 176:27.0 179:60.0 180:8.0 181:130.0 184:180.0 185:1045.0 186:101.0 187:580.0 188:187.0 189:29.0 190:30.0 195:37.0 199:271.0 200:101.0 201:1774.0 202:282.0 203:68.0 204:87.0 205:64.0 213:258.0 214:43.0 215:387.0 216:47.0 218:19.0 219:9.0 227:132.0 228:23.0 229:242.0 230:12.0 241:100.0 242:31.0 243:162.0 244:32.0 249:22.0 255:420.0 256:25.0 257:246.0 258:22.0 269:31.0 270:32.0 271:439.0 272:72.0 274:13.0 276:22.0 285:72.0 287:12.0 298:16.0 299:6916.0 300:1721.0 301:505.0 302:25.0 303:38.0 314:347.0 315:160.0 317:30.0 320:2.0 322:4.0 358:11.0 361:16.0 365:13.0 372:8.0 376:6.0 382:2.0 394:31.0 396:1.0 409:11.0 417:37.0 439:10.0 441:12.0 449:3.0 463:12.0 476:12.0 499:21.0 13849 C16537 WQEPLUUGTLDZJY-UHFFFAOYSA-N parabanic acid NIST 464991 100 4944 86:184.0 100:2598.0 101:191.0 102:43.0 107:53.0 110:113.0 132:10.0 180:10.0 184:81.0 185:1.0 215:53.0 216:3.0 243:231.0 258:5.0 312:3.0 349:7.0 360:7.0 402:7.0 409:10.0 429:9.0 433:1.0 447:3.0 480:21.0 483:7.0 496:10.0 67126 C00802 ZFLIKDUSUDBGCD-UHFFFAOYSA-N pantothenic acid 690887 291 31356 86:142.0 87:115.0 88:61.0 89:123.0 91:147.0 93:29.0 97:25.0 98:459.0 100:211.0 101:202.0 102:407.0 103:6738.0 104:460.0 105:272.0 106:32.0 114:19.0 115:305.0 116:236.0 117:4122.0 118:351.0 119:205.0 120:33.0 121:29.0 122:19.0 124:194.0 128:128.0 129:1113.0 130:360.0 131:394.0 132:39.0 133:428.0 134:46.0 135:88.0 143:489.0 144:621.0 145:402.0 146:236.0 147:1702.0 148:191.0 149:222.0 156:34.0 157:2310.0 158:402.0 159:1325.0 160:173.0 161:30.0 163:50.0 166:44.0 172:86.0 173:26.0 174:60.0 175:28.0 176:45.0 177:34.0 186:54.0 188:41.0 191:33.0 199:26.0 200:13.0 201:1874.0 202:238.0 203:97.0 204:90.0 205:22.0 218:71.0 219:16.0 228:17.0 229:12.0 232:16.0 234:28.0 240:25.0 242:28.0 243:21.0 244:19.0 246:111.0 247:769.0 248:132.0 249:47.0 250:13.0 252:12.0 255:18.0 256:24.0 259:30.0 261:170.0 262:68.0 263:34.0 269:17.0 270:14.0 274:16.0 288:25.0 291:1539.0 292:312.0 293:121.0 302:21.0 312:19.0 316:19.0 330:39.0 332:43.0 373:13.0 420:156.0 429:13.0 450:12.0 458:16.0 464:14.0 478:15.0 487:19.0 497:18.0 6613 C12276 GHOKWGTUZJEAQD-ZETCQYMHSA-N palmitoleic acid 706508 311 96 85:405.0 86:127.0 87:100.0 88:106.0 89:342.0 90:32.0 91:410.0 92:134.0 93:696.0 94:296.0 95:1599.0 96:1826.0 97:1110.0 98:1428.0 99:386.0 100:76.0 101:299.0 102:133.0 105:458.0 107:371.0 108:267.0 109:604.0 110:792.0 111:403.0 112:293.0 113:104.0 114:41.0 115:49.0 116:721.0 117:8045.0 118:759.0 119:439.0 120:82.0 121:328.0 123:517.0 124:259.0 125:141.0 129:6070.0 130:660.0 131:1353.0 132:963.0 133:393.0 134:168.0 135:145.0 137:281.0 138:221.0 139:86.0 141:118.0 143:319.0 144:44.0 145:1616.0 146:223.0 149:109.0 150:25.0 151:111.0 152:430.0 153:80.0 155:189.0 157:147.0 158:37.0 159:195.0 161:94.0 165:90.0 166:53.0 169:87.0 171:212.0 172:132.0 173:66.0 180:29.0 183:38.0 184:57.0 185:378.0 187:84.0 188:29.0 192:32.0 193:58.0 194:315.0 195:32.0 197:17.0 198:17.0 199:298.0 200:59.0 201:122.0 202:18.0 207:119.0 213:74.0 214:47.0 223:23.0 225:37.0 226:43.0 227:35.0 230:41.0 236:158.0 238:15.0 241:43.0 243:22.0 244:61.0 252:35.0 281:31.0 310:29.0 311:766.0 312:227.0 313:73.0 314:25.0 321:21.0 326:88.0 327:36.0 330:30.0 335:38.0 340:13.0 342:29.0 349:19.0 372:26.0 375:17.0 380:25.0 382:40.0 385:42.0 387:27.0 391:18.0 399:25.0 401:24.0 402:25.0 406:27.0 408:41.0 409:32.0 411:38.0 415:39.0 416:26.0 417:18.0 422:36.0 423:16.0 427:22.0 429:26.0 430:23.0 431:25.0 445:35.0 446:17.0 449:35.0 450:26.0 451:26.0 454:56.0 455:48.0 458:48.0 459:20.0 464:24.0 465:24.0 466:29.0 467:36.0 470:29.0 471:17.0 472:32.0 474:51.0 482:27.0 483:28.0 484:19.0 485:24.0 488:36.0 489:59.0 492:45.0 493:36.0 494:35.0 495:35.0 497:41.0 500:59.0 445638 C08362 SECPZKHBENQXJG-FPLPWBNLSA-N palmitic acid 713809 313 11 85:5547.0 86:2174.0 87:1945.0 88:1374.0 89:4967.0 90:773.0 91:1518.0 92:318.0 93:3798.0 94:511.0 95:10592.0 96:1486.0 97:8747.0 98:6953.0 99:4528.0 100:714.0 101:2700.0 102:872.0 103:543.0 105:5528.0 106:406.0 107:1555.0 108:180.0 109:2908.0 110:516.0 111:3724.0 112:1696.0 113:834.0 114:115.0 115:1629.0 116:11477.0 117:187825.0 118:18078.0 119:7322.0 120:225.0 121:1203.0 122:69.0 123:876.0 124:284.0 125:785.0 126:665.0 127:1046.0 128:874.0 129:85186.0 130:10537.0 131:29280.0 132:63732.0 133:12286.0 134:2792.0 135:1095.0 136:18.0 137:184.0 138:79.0 139:360.0 140:397.0 141:366.0 142:251.0 143:5894.0 144:548.0 145:34708.0 146:3903.0 147:1102.0 149:118.0 150:88.0 151:91.0 153:268.0 154:485.0 155:492.0 156:133.0 157:1550.0 158:290.0 159:2960.0 160:496.0 161:172.0 167:306.0 168:201.0 169:235.0 171:2833.0 172:309.0 173:923.0 174:523.0 175:123.0 177:125.0 180:41.0 181:281.0 182:321.0 183:116.0 184:72.0 185:3833.0 186:643.0 187:2450.0 188:684.0 189:189.0 190:75.0 191:117.0 192:33.0 195:534.0 196:154.0 197:77.0 198:60.0 199:878.0 200:221.0 201:5814.0 202:897.0 203:262.0 204:56.0 205:82.0 206:12.0 207:95.0 209:167.0 210:77.0 211:83.0 213:781.0 214:135.0 215:704.0 216:260.0 218:43.0 219:121.0 225:8.0 226:45.0 227:836.0 228:131.0 229:970.0 230:260.0 231:66.0 232:63.0 233:50.0 237:86.0 238:74.0 239:120.0 241:521.0 242:174.0 243:1204.0 244:298.0 245:119.0 255:146.0 256:61.0 257:536.0 258:194.0 269:1449.0 270:456.0 271:471.0 272:143.0 273:123.0 274:69.0 276:39.0 283:255.0 285:1333.0 286:374.0 287:77.0 291:38.0 298:25.0 299:202.0 300:49.0 301:74.0 304:53.0 311:65.0 312:749.0 313:22319.0 314:6366.0 315:1513.0 316:230.0 327:92.0 328:1505.0 329:376.0 330:125.0 332:25.0 353:30.0 358:23.0 375:50.0 382:31.0 388:56.0 398:45.0 399:36.0 400:24.0 408:48.0 420:45.0 421:25.0 425:20.0 442:30.0 458:35.0 459:30.0 461:31.0 466:39.0 474:39.0 493:42.0 985 C00249 IPCSVZSSVZVIGE-UHFFFAOYSA-N oxoproline 485935 156 10 85:3305.0 86:3646.0 88:224.0 89:349.0 92:90.0 93:31.0 94:268.0 97:300.0 98:1005.0 99:1224.0 100:2213.0 101:88.0 102:773.0 103:769.0 104:198.0 105:507.0 106:72.0 108:279.0 109:95.0 110:674.0 111:220.0 112:3321.0 113:1081.0 114:1752.0 115:792.0 116:101.0 117:1281.0 118:207.0 119:332.0 122:383.0 123:65.0 124:48.0 126:536.0 127:49.0 128:356.0 129:115.0 130:114.0 131:2158.0 132:618.0 133:4526.0 134:754.0 135:255.0 137:24.0 138:84.0 139:101.0 141:560.0 142:564.0 144:150.0 145:44.0 147:25073.0 148:3867.0 149:1964.0 150:231.0 151:110.0 152:34.0 153:44.0 154:924.0 155:543.0 156:125259.0 157:16525.0 158:5271.0 159:295.0 161:60.0 168:216.0 170:226.0 172:75.0 173:47.0 174:264.0 179:19.0 184:105.0 186:103.0 187:45.0 190:138.0 191:44.0 193:24.0 198:10.0 200:33.0 201:26.0 202:22.0 203:17.0 208:35.0 213:44.0 214:995.0 215:198.0 216:25.0 223:14.0 224:15.0 225:28.0 227:32.0 228:286.0 229:106.0 230:4024.0 231:965.0 232:370.0 233:55.0 234:53.0 235:19.0 239:27.0 240:29.0 241:28.0 242:9.0 243:34.0 244:41.0 248:17.0 249:23.0 250:33.0 252:30.0 254:23.0 256:70.0 257:53.0 258:5230.0 259:951.0 260:512.0 261:125.0 262:25.0 266:32.0 268:21.0 270:17.0 273:170.0 274:55.0 275:38.0 276:17.0 279:40.0 280:23.0 281:27.0 284:8.0 286:17.0 287:13.0 292:13.0 312:27.0 318:27.0 330:8.0 351:24.0 366:15.0 369:20.0 373:33.0 374:31.0 375:28.0 376:17.0 378:14.0 381:13.0 384:20.0 387:16.0 388:20.0 392:21.0 396:15.0 412:13.0 419:20.0 422:26.0 426:29.0 428:23.0 432:27.0 433:22.0 437:22.0 439:22.0 441:13.0 445:22.0 447:13.0 449:23.0 452:14.0 453:14.0 454:19.0 455:26.0 459:17.0 461:21.0 462:19.0 463:33.0 464:26.0 467:24.0 468:18.0 469:26.0 475:23.0 486:26.0 492:20.0 493:22.0 7405 C01879 ODHCTXKNWHHXJC-VKHMYHEASA-N oxamic acid 338255 190 87881 85:606.0 86:753.0 87:892.0 94:55.0 100:1553.0 101:469.0 102:530.0 103:2060.0 104:371.0 108:185.0 113:200.0 116:2745.0 117:1401.0 118:954.0 119:274.0 129:85.0 131:3009.0 133:1572.0 141:68.0 143:295.0 147:26249.0 148:3804.0 149:1555.0 158:245.0 165:143.0 168:50.0 169:38.0 174:310.0 175:300.0 177:86.0 181:120.0 182:31.0 188:181.0 189:394.0 190:3512.0 191:592.0 192:168.0 195:103.0 218:1130.0 220:165.0 221:49.0 222:31.0 225:21.0 231:52.0 242:14.0 247:66.0 254:15.0 299:52.0 309:14.0 319:46.0 343:13.0 348:12.0 360:13.0 436:19.0 446:24.0 974 C01444 SOWBFZRMHSNYGE-UHFFFAOYSA-N orotic acid 586317 254 18492 86:145.0 93:50.0 97:74.0 99:33.0 100:658.0 101:27.0 117:39.0 124:23.0 131:210.0 132:36.0 133:51.0 140:16.0 147:494.0 153:16.0 158:39.0 167:49.0 174:219.0 214:30.0 225:13.0 226:22.0 239:84.0 246:15.0 253:160.0 254:1313.0 255:366.0 256:147.0 257:19.0 269:169.0 270:80.0 271:22.0 282:29.0 298:15.0 313:14.0 328:15.0 336:13.0 356:52.0 357:395.0 358:187.0 359:82.0 360:19.0 371:27.0 372:28.0 397:15.0 400:22.0 407:18.0 432:18.0 446:15.0 457:13.0 464:12.0 967 C00295 PXQPEWDEAKTCGB-UHFFFAOYSA-N ornithine 527113 142 1821 85:252.0 86:569.0 87:548.0 88:467.0 89:1118.0 90:393.0 94:104.0 95:111.0 96:181.0 97:341.0 98:542.0 99:225.0 100:4351.0 101:232.0 102:4646.0 103:662.0 104:345.0 105:178.0 106:63.0 107:181.0 108:4.0 109:6.0 110:358.0 111:16.0 112:222.0 113:200.0 114:874.0 115:3565.0 116:287.0 117:1730.0 118:380.0 119:233.0 124:193.0 125:16.0 126:683.0 128:2450.0 129:1396.0 130:1712.0 131:801.0 132:778.0 133:1042.0 134:241.0 136:87.0 139:109.0 140:164.0 141:423.0 142:23875.0 143:3872.0 144:2986.0 145:327.0 146:1013.0 147:4795.0 148:658.0 149:565.0 150:74.0 151:111.0 152:39.0 153:690.0 154:92.0 155:103.0 157:36.0 158:255.0 159:17.0 160:116.0 161:18.0 162:1782.0 163:711.0 164:109.0 167:167.0 168:251.0 169:425.0 170:315.0 171:757.0 172:710.0 173:6.0 174:259.0 175:50.0 176:158.0 178:12.0 184:112.0 185:65.0 186:386.0 187:48.0 188:162.0 189:147.0 190:67.0 192:82.0 200:226.0 201:110.0 202:170.0 203:174.0 204:1119.0 205:188.0 206:102.0 209:7.0 210:90.0 211:20.0 213:39.0 214:35.0 216:965.0 218:537.0 219:454.0 220:58.0 221:4.0 225:51.0 226:121.0 227:66.0 228:74.0 231:106.0 232:158.0 233:167.0 234:1.0 235:51.0 236:110.0 237:84.0 240:41.0 241:246.0 243:909.0 244:975.0 245:253.0 249:17.0 251:9.0 258:286.0 259:274.0 260:109.0 262:88.0 264:5.0 267:15.0 271:26.0 273:26.0 274:17.0 276:110.0 277:1.0 286:46.0 288:60.0 292:48.0 299:181.0 300:7.0 302:88.0 319:7.0 320:14.0 321:1.0 322:103.0 328:14.0 331:9.0 335:9.0 336:7.0 337:4.0 339:34.0 345:1.0 346:32.0 347:19.0 348:447.0 349:223.0 350:81.0 351:87.0 352:19.0 353:3.0 357:47.0 358:9.0 362:33.0 363:11.0 364:36.0 366:25.0 369:39.0 371:58.0 377:39.0 379:29.0 402:24.0 403:2.0 405:21.0 406:26.0 407:4.0 408:107.0 409:4.0 410:41.0 413:7.0 418:73.0 419:1.0 420:21.0 421:1.0 422:21.0 427:56.0 431:52.0 434:17.0 440:31.0 441:56.0 444:70.0 447:19.0 449:17.0 455:34.0 456:6.0 458:17.0 460:4.0 462:60.0 464:39.0 465:24.0 469:4.0 471:20.0 474:65.0 475:2.0 481:1.0 482:20.0 490:14.0 494:18.0 496:19.0 500:34.0 6262 C00077 AHLPHDHHMVZTML-BYPYZUCNSA-N oleic acid 781527 339 1677 85:2028.0 86:501.0 87:461.0 88:450.0 89:1770.0 90:92.0 91:1724.0 92:699.0 93:3684.0 94:1752.0 95:9636.0 96:12465.0 97:7980.0 98:8467.0 99:2044.0 100:150.0 101:659.0 103:66.0 104:2.0 105:1947.0 106:375.0 107:2215.0 108:1397.0 109:5311.0 110:4593.0 111:3398.0 112:1687.0 113:484.0 115:472.0 116:3914.0 117:40886.0 118:4347.0 119:3142.0 120:338.0 121:1983.0 122:672.0 123:2961.0 124:1887.0 125:1309.0 126:423.0 127:149.0 128:199.0 129:34074.0 130:4331.0 131:8342.0 132:8444.0 133:3782.0 134:1224.0 135:1378.0 136:332.0 137:1872.0 138:1600.0 139:640.0 140:137.0 141:288.0 142:9.0 143:2049.0 144:325.0 145:12234.0 146:1557.0 147:594.0 148:449.0 149:672.0 150:235.0 151:1059.0 152:1846.0 153:446.0 154:7.0 155:1030.0 156:213.0 157:960.0 158:189.0 159:878.0 161:382.0 162:178.0 163:245.0 164:183.0 165:658.0 166:865.0 167:403.0 168:187.0 169:805.0 170:310.0 171:1760.0 172:337.0 173:720.0 175:256.0 176:52.0 177:170.0 178:25.0 179:379.0 180:1377.0 181:387.0 182:57.0 183:1061.0 184:132.0 185:2870.0 186:398.0 187:515.0 188:360.0 189:216.0 190:42.0 191:73.0 192:2.0 193:348.0 194:140.0 195:146.0 196:23.0 197:188.0 198:50.0 199:3027.0 200:597.0 201:687.0 204:18.0 207:273.0 208:130.0 209:124.0 211:148.0 212:5.0 213:539.0 214:131.0 215:132.0 216:92.0 217:26.0 220:262.0 221:482.0 222:1212.0 223:262.0 224:32.0 225:65.0 227:560.0 228:139.0 229:201.0 230:48.0 231:50.0 234:25.0 235:218.0 236:277.0 237:47.0 238:14.0 239:153.0 240:6.0 241:476.0 242:97.0 243:77.0 246:114.0 248:26.0 250:10.0 252:52.0 254:43.0 255:256.0 256:55.0 257:153.0 258:92.0 264:1039.0 265:255.0 267:42.0 269:124.0 271:93.0 272:93.0 273:23.0 277:2.0 281:102.0 283:7.0 286:23.0 292:3.0 295:170.0 296:6.0 297:56.0 298:15.0 309:23.0 310:18.0 311:121.0 312:33.0 323:12.0 324:56.0 325:1.0 338:130.0 339:4680.0 340:1394.0 341:359.0 342:9.0 343:1.0 354:431.0 355:46.0 358:302.0 359:98.0 360:102.0 361:16.0 374:13.0 390:10.0 422:1.0 462:6.0 445639 C00712 ZQPPMHVWECSIRJ-KTKRTIGZSA-N oleamide NIST 849710 144 20961 85:426.0 86:402.0 87:144.0 89:353.0 90:711.0 91:1369.0 92:194.0 93:400.0 94:235.0 95:556.0 96:526.0 97:627.0 98:214.0 99:199.0 100:1197.0 101:249.0 102:259.0 104:85.0 105:184.0 106:90.0 107:124.0 108:222.0 109:239.0 110:336.0 111:154.0 113:111.0 114:132.0 115:2827.0 116:11090.0 117:1116.0 118:448.0 119:161.0 120:59.0 121:55.0 122:381.0 123:147.0 124:172.0 125:88.0 126:316.0 127:230.0 128:10813.0 129:1513.0 130:1017.0 131:15183.0 132:1523.0 133:646.0 134:92.0 135:85.0 136:279.0 137:96.0 138:70.0 139:73.0 140:126.0 141:24.0 142:1006.0 143:186.0 144:10128.0 145:1593.0 146:433.0 147:258.0 148:135.0 151:91.0 152:98.0 153:44.0 154:230.0 155:142.0 156:240.0 157:149.0 158:962.0 159:164.0 160:109.0 162:32.0 163:55.0 164:79.0 165:60.0 167:55.0 168:109.0 169:188.0 170:501.0 171:142.0 172:240.0 173:149.0 176:49.0 180:52.0 182:158.0 184:1169.0 185:228.0 186:431.0 187:150.0 188:43.0 193:36.0 195:18.0 196:83.0 198:1370.0 199:222.0 200:647.0 201:101.0 202:32.0 203:44.0 207:99.0 208:34.0 209:49.0 210:125.0 212:305.0 213:104.0 214:117.0 215:70.0 216:42.0 220:63.0 222:31.0 224:110.0 226:448.0 227:105.0 228:103.0 229:48.0 238:193.0 240:323.0 241:85.0 242:54.0 243:36.0 251:14.0 252:191.0 254:257.0 258:18.0 260:48.0 261:16.0 262:19.0 266:59.0 268:173.0 269:64.0 270:75.0 282:115.0 283:50.0 291:25.0 293:16.0 294:44.0 296:54.0 297:31.0 298:47.0 299:49.0 305:29.0 308:29.0 311:55.0 317:33.0 322:21.0 337:66.0 338:848.0 339:307.0 340:69.0 353:248.0 354:157.0 355:71.0 364:33.0 368:16.0 373:19.0 386:34.0 394:30.0 395:34.0 402:16.0 404:32.0 405:13.0 407:24.0 412:16.0 417:40.0 422:41.0 433:27.0 436:38.0 440:36.0 441:12.0 443:30.0 448:29.0 449:46.0 454:26.0 459:32.0 462:35.0 468:39.0 473:37.0 474:25.0 475:25.0 477:19.0 478:45.0 482:48.0 486:43.0 5283387 C19670 FATBGEAMYMYZAF-KTKRTIGZSA-N octadecylglycerol 928878 205 104598 85:1831.0 86:134.0 87:138.0 88:115.0 89:743.0 90:83.0 91:171.0 92:39.0 93:52.0 95:256.0 96:162.0 97:977.0 98:173.0 99:522.0 101:1457.0 102:162.0 103:3138.0 104:204.0 105:391.0 106:54.0 107:36.0 108:56.0 109:132.0 110:53.0 111:262.0 112:70.0 113:205.0 115:569.0 116:1378.0 117:8624.0 118:625.0 119:566.0 120:50.0 125:110.0 126:47.0 127:111.0 129:1655.0 130:3660.0 131:3655.0 132:694.0 133:5745.0 134:483.0 135:244.0 136:20.0 139:26.0 141:41.0 143:75.0 145:154.0 146:41.0 147:7066.0 148:1180.0 149:1103.0 150:97.0 151:48.0 153:16.0 155:19.0 159:68.0 160:25.0 162:20.0 163:52.0 166:14.0 167:29.0 169:25.0 173:25.0 174:33.0 175:302.0 176:60.0 177:266.0 179:48.0 184:26.0 185:16.0 186:19.0 189:156.0 191:56.0 197:16.0 204:576.0 205:7824.0 206:1274.0 207:625.0 208:74.0 209:26.0 221:43.0 226:12.0 231:12.0 243:14.0 250:25.0 251:23.0 257:28.0 258:14.0 259:16.0 265:17.0 266:15.0 279:20.0 284:22.0 288:12.0 296:19.0 310:32.0 311:30.0 317:13.0 324:12.0 339:22.0 341:108.0 343:23.0 354:11.0 368:20.0 374:12.0 375:21.0 377:22.0 384:29.0 386:29.0 396:16.0 398:15.0 400:12.0 402:21.0 407:35.0 413:16.0 416:14.0 418:21.0 421:22.0 425:25.0 426:17.0 427:18.0 438:25.0 440:13.0 441:15.0 452:14.0 456:11.0 458:16.0 459:26.0 461:17.0 472:13.0 473:36.0 477:26.0 478:12.0 482:20.0 484:22.0 486:20.0 488:16.0 491:20.0 495:13.0 496:16.0 497:18.0 499:18.0 3681 C13858 OGBUMNBNEWYMNJ-UHFFFAOYSA-N O-acetylserine 414914 174 3943 85:50.0 88:106.0 89:497.0 90:71.0 91:67.0 92:42.0 93:18.0 95:6.0 100:1115.0 101:583.0 102:369.0 103:258.0 104:89.0 107:294.0 108:42.0 110:29.0 111:25.0 112:39.0 114:153.0 115:82.0 116:2248.0 117:605.0 118:166.0 127:20.0 128:35.0 129:92.0 130:222.0 131:1052.0 132:2219.0 133:371.0 134:647.0 136:37.0 143:114.0 144:320.0 146:17.0 147:692.0 149:416.0 153:1.0 158:108.0 160:21.0 167:25.0 172:25.0 174:3344.0 175:330.0 176:118.0 182:14.0 185:66.0 186:50.0 188:145.0 199:8.0 213:1.0 216:290.0 217:82.0 218:342.0 219:120.0 220:3.0 221:15.0 222:8.0 223:52.0 231:2.0 245:9.0 271:60.0 274:7.0 291:52.0 292:48.0 293:17.0 298:4.0 314:4.0 331:5.0 341:1.0 348:8.0 349:19.0 350:2.0 354:8.0 358:6.0 366:3.0 393:10.0 394:2.0 396:32.0 412:12.0 413:8.0 428:19.0 431:18.0 433:87.0 435:14.0 451:10.0 479:1.0 483:22.0 99478 C00979 VZXPDPZARILFQX-BYPYZUCNSA-N norvaline 326715 144 84561 85:491.0 86:620.0 87:1347.0 88:555.0 89:270.0 90:21.0 91:629.0 92:203.0 94:223.0 95:100.0 96:202.0 97:198.0 98:556.0 99:281.0 100:3028.0 101:791.0 102:238.0 103:1321.0 104:271.0 105:585.0 106:336.0 111:561.0 112:234.0 114:1043.0 115:530.0 116:354.0 117:891.0 118:228.0 120:19.0 122:111.0 123:119.0 125:135.0 128:1045.0 129:421.0 130:833.0 131:1324.0 132:477.0 133:1391.0 135:525.0 139:158.0 140:84.0 141:125.0 142:327.0 143:187.0 144:45660.0 145:5754.0 146:2037.0 147:5230.0 148:1549.0 149:406.0 152:94.0 153:14.0 154:19.0 155:108.0 156:583.0 157:192.0 158:338.0 160:182.0 161:121.0 162:41.0 163:319.0 164:111.0 166:52.0 167:32.0 169:107.0 171:56.0 172:89.0 173:41.0 175:120.0 177:58.0 178:88.0 179:45.0 182:49.0 183:79.0 186:25.0 187:20.0 188:59.0 189:68.0 190:41.0 191:47.0 195:250.0 196:89.0 197:22.0 198:49.0 199:127.0 200:34.0 201:39.0 202:197.0 203:127.0 204:65.0 205:51.0 206:35.0 211:178.0 212:44.0 213:15.0 214:46.0 215:35.0 217:11.0 218:2434.0 219:697.0 220:282.0 224:53.0 225:219.0 228:47.0 230:26.0 232:20.0 236:19.0 239:30.0 243:71.0 244:98.0 245:48.0 246:397.0 247:111.0 249:23.0 250:23.0 251:29.0 252:44.0 254:120.0 255:33.0 257:63.0 261:25.0 262:35.0 263:42.0 265:29.0 266:39.0 267:32.0 268:39.0 270:27.0 271:23.0 275:35.0 276:26.0 277:12.0 278:63.0 280:17.0 284:33.0 287:14.0 288:24.0 289:19.0 291:21.0 292:24.0 294:21.0 299:28.0 300:29.0 301:33.0 302:25.0 303:25.0 304:17.0 306:44.0 307:30.0 310:18.0 316:35.0 317:19.0 321:39.0 322:39.0 323:27.0 332:12.0 334:27.0 335:79.0 337:107.0 338:36.0 339:51.0 340:44.0 344:35.0 350:41.0 351:59.0 352:29.0 353:18.0 354:28.0 355:17.0 359:29.0 361:25.0 364:28.0 381:24.0 395:35.0 396:17.0 402:16.0 411:26.0 412:32.0 413:28.0 415:30.0 416:33.0 417:23.0 418:37.0 419:29.0 423:36.0 427:26.0 428:22.0 429:25.0 433:21.0 435:20.0 436:23.0 437:22.0 441:37.0 442:34.0 443:21.0 444:29.0 445:34.0 446:22.0 448:16.0 449:25.0 451:38.0 452:37.0 459:19.0 461:40.0 468:18.0 469:30.0 476:20.0 480:33.0 496:20.0 497:16.0 499:27.0 65098 C01826 SNDPXSYFESPGGJ-BYPYZUCNSA-N nonadecanoic acid 822782 117 46258 85:1502.0 89:30.0 101:20.0 117:3559.0 118:308.0 129:1734.0 130:140.0 131:491.0 132:1487.0 134:55.0 135:25.0 145:565.0 146:4.0 150:7.0 159:47.0 173:18.0 185:102.0 187:34.0 201:139.0 213:2.0 241:13.0 246:10.0 283:25.0 285:5.0 313:22.0 327:21.0 328:30.0 339:2.0 341:7.0 346:3.0 354:7.0 355:315.0 356:200.0 357:42.0 358:14.0 364:1.0 403:4.0 428:8.0 484:8.0 12591 C16535 ISYWECDDZWTKFF-UHFFFAOYSA-N nicotinic acid 366992 180 285 85:402.0 86:47.0 87:81.0 90:191.0 91:76.0 94:43.0 99:36.0 100:31.0 103:50.0 105:288.0 106:4046.0 107:327.0 109:67.0 110:145.0 118:33.0 122:66.0 123:45.0 126:72.0 129:143.0 134:280.0 135:48.0 136:4959.0 137:603.0 138:162.0 139:22.0 153:17.0 156:104.0 158:16.0 160:19.0 165:17.0 166:29.0 167:25.0 171:18.0 175:13.0 179:34.0 180:4823.0 181:551.0 182:132.0 184:156.0 195:164.0 196:32.0 198:40.0 200:20.0 201:26.0 202:22.0 205:27.0 220:19.0 228:101.0 229:39.0 230:25.0 232:32.0 243:16.0 244:25.0 256:34.0 291:21.0 305:12.0 317:27.0 337:13.0 339:18.0 344:18.0 346:25.0 347:25.0 352:16.0 356:23.0 357:17.0 364:16.0 367:20.0 372:15.0 377:19.0 379:17.0 380:19.0 384:13.0 387:14.0 394:27.0 402:17.0 410:12.0 418:28.0 422:24.0 425:32.0 428:14.0 430:25.0 435:14.0 440:35.0 443:19.0 451:20.0 456:16.0 465:18.0 472:29.0 473:19.0 494:13.0 497:13.0 938 C00253 PVNIIMVLHYAWGP-UHFFFAOYSA-N nicotinamide 469827 179 1749 85:163.0 86:62.0 88:15.0 93:250.0 94:28.0 95:14.0 99:2.0 100:441.0 102:35.0 104:246.0 105:493.0 106:197.0 107:167.0 108:39.0 110:86.0 113:68.0 114:53.0 119:38.0 122:5.0 130:17.0 131:146.0 133:48.0 136:1730.0 137:162.0 138:49.0 143:12.0 147:1383.0 148:106.0 149:87.0 151:12.0 161:6.0 162:2.0 171:59.0 174:10.0 175:40.0 179:4411.0 180:519.0 181:144.0 183:21.0 184:100.0 186:1.0 189:21.0 190:22.0 191:17.0 193:247.0 194:104.0 201:89.0 204:4.0 205:40.0 210:32.0 213:5.0 217:3.0 218:11.0 219:7.0 226:19.0 231:7.0 233:16.0 238:29.0 241:16.0 243:398.0 244:67.0 245:37.0 247:2.0 257:6.0 272:10.0 283:14.0 287:1.0 294:28.0 298:1.0 299:1.0 300:39.0 304:1.0 313:8.0 319:6.0 331:11.0 343:1.0 358:8.0 365:9.0 374:8.0 376:21.0 379:28.0 392:27.0 408:6.0 417:20.0 439:5.0 456:11.0 463:4.0 468:2.0 475:17.0 483:9.0 487:3.0 489:12.0 494:13.0 497:15.0 936 C00153 DFPAKSUCGFBDDF-UHFFFAOYSA-N N-acetylputrescine 595523 174 87301 85:3862.0 86:56152.0 87:6678.0 88:3311.0 89:518.0 90:72.0 93:1.0 94:49.0 95:146.0 96:2586.0 97:481.0 98:2104.0 99:2411.0 100:32618.0 101:5452.0 102:5394.0 103:1640.0 104:582.0 105:212.0 109:26.0 110:423.0 111:415.0 112:6397.0 113:2161.0 114:2504.0 115:2578.0 116:5494.0 117:3889.0 118:1034.0 119:497.0 120:23.0 122:1872.0 123:114.0 124:123.0 125:23.0 126:826.0 127:360.0 128:3154.0 129:1963.0 130:9631.0 131:4641.0 132:3486.0 133:2776.0 134:455.0 135:160.0 139:28.0 140:331.0 141:613.0 142:6290.0 143:1310.0 144:3739.0 145:1639.0 146:5636.0 147:13712.0 148:2387.0 149:1249.0 150:95.0 151:52.0 152:95.0 153:178.0 154:87.0 155:227.0 156:530.0 157:148.0 158:1426.0 159:362.0 160:399.0 161:186.0 162:42.0 163:8.0 165:15.0 166:12.0 168:58.0 169:390.0 170:933.0 171:440.0 172:2411.0 173:4506.0 174:103273.0 175:19468.0 176:9854.0 177:1238.0 178:270.0 182:6.0 183:119.0 184:176.0 185:326.0 186:440.0 187:142.0 188:125.0 189:62.0 190:98.0 191:80.0 197:212.0 198:27.0 199:52.0 200:332.0 201:5345.0 202:1116.0 203:326.0 207:1.0 212:49.0 214:40.0 215:108.0 216:456.0 217:2863.0 218:1472.0 219:315.0 220:28.0 232:173.0 233:18.0 241:2.0 243:188.0 244:13.0 245:25.0 257:29.0 259:3514.0 260:786.0 261:233.0 274:261.0 275:41.0 450:12.0 451:2.0 453:7.0 122356 C02714 KLZGKIDSEJWEDW-UHFFFAOYSA-N N-acetylornithine 694651 174 19188 85:29.0 86:114.0 97:39.0 100:114.0 116:34.0 142:63.0 174:720.0 175:119.0 176:31.0 439232 C00437 JRLGPAXAGHMNOL-LURJTMIESA-N N-acetylglycine NIST 356109 174 97747 86:561.0 87:403.0 88:644.0 89:35.0 99:219.0 100:176.0 101:274.0 102:648.0 104:5441.0 105:335.0 106:5.0 107:486.0 110:168.0 114:460.0 116:32.0 117:38.0 121:7.0 127:384.0 130:6095.0 131:81.0 132:3092.0 133:35.0 136:105.0 138:17.0 139:26.0 143:55.0 144:59.0 145:3349.0 146:531.0 171:15.0 174:3449.0 175:233.0 176:69.0 180:58.0 182:18.0 184:378.0 195:12.0 199:51.0 207:70.0 211:93.0 241:33.0 242:3.0 257:5.0 265:4.0 266:16.0 272:13.0 280:3.0 286:5.0 288:15.0 293:7.0 299:432.0 300:155.0 301:47.0 311:4.0 312:7.0 314:86.0 315:32.0 316:8.0 318:5.0 320:15.0 322:37.0 327:13.0 328:21.0 337:9.0 339:4.0 344:4.0 349:3.0 350:14.0 352:7.0 360:12.0 361:25.0 366:5.0 370:15.0 371:12.0 372:2.0 373:15.0 375:8.0 380:24.0 393:7.0 394:8.0 395:20.0 397:23.0 398:4.0 402:3.0 406:6.0 413:5.0 420:14.0 425:6.0 427:42.0 432:24.0 434:8.0 441:11.0 442:6.0 445:10.0 448:1.0 453:8.0 454:1.0 455:12.0 456:20.0 457:8.0 463:12.0 465:9.0 468:6.0 472:10.0 479:6.0 480:4.0 481:7.0 482:25.0 483:29.0 484:49.0 490:7.0 492:1.0 493:6.0 496:29.0 10972 OKJIRPAQVSHGFK-UHFFFAOYSA-N N-acetylglutamate 604748 216 62256 85:107814.0 86:18458.0 87:11769.0 88:11138.0 89:14892.0 90:2982.0 91:3720.0 92:524.0 93:740.0 94:486.0 95:6384.0 96:2407.0 97:5303.0 98:35189.0 99:25848.0 100:19887.0 101:23815.0 102:9882.0 103:77075.0 104:9354.0 105:4287.0 106:699.0 107:415.0 108:1738.0 109:1106.0 110:2483.0 111:20118.0 112:15357.0 113:5447.0 114:10062.0 115:11909.0 116:108594.0 117:47576.0 118:12294.0 119:6445.0 120:703.0 121:557.0 122:267.0 123:124.0 124:1230.0 125:4404.0 126:166496.0 127:21377.0 128:6040.0 129:37019.0 130:31951.0 131:37579.0 132:11043.0 133:43197.0 134:7480.0 135:4064.0 136:709.0 137:280.0 138:1999.0 139:934.0 140:14772.0 141:5268.0 142:30289.0 143:10726.0 144:14135.0 145:12872.0 146:28630.0 147:69669.0 148:12460.0 149:25205.0 150:3795.0 151:1987.0 152:1140.0 153:22999.0 154:5018.0 155:1445.0 156:195019.0 157:45022.0 158:183647.0 159:65313.0 160:16541.0 161:3350.0 162:2353.0 163:1705.0 164:1003.0 165:843.0 166:641.0 167:330.0 168:514.0 169:3825.0 170:9647.0 171:6038.0 172:17669.0 173:9142.0 174:60911.0 175:12669.0 176:3460.0 177:973.0 178:325.0 179:733.0 180:494.0 181:347.0 182:2076.0 183:1229.0 184:15673.0 185:5443.0 186:98398.0 187:22656.0 188:6528.0 189:12610.0 190:2709.0 191:2631.0 192:1052.0 193:696.0 194:160.0 196:285.0 197:725.0 198:2226.0 199:5597.0 200:22415.0 201:7725.0 202:6117.0 203:2619.0 204:14199.0 205:3911.0 206:1546.0 207:206.0 208:155.0 210:398.0 211:566.0 212:388.0 213:275.0 214:1345.0 215:1201.0 216:132595.0 217:37251.0 218:9971.0 219:1712.0 220:518.0 221:50.0 223:149.0 224:132.0 225:260.0 226:3052.0 227:949.0 228:55985.0 229:9110.0 230:15162.0 231:4109.0 232:1748.0 233:1645.0 234:445.0 235:642.0 236:161.0 238:63.0 239:110.0 241:202.0 242:194.0 243:9674.0 244:3070.0 245:979.0 246:393.0 247:196.0 248:1287.0 249:1619.0 250:624.0 251:267.0 252:152.0 253:219.0 254:142.0 255:124.0 256:171.0 257:239.0 258:760.0 259:1802.0 260:642.0 261:927.0 262:305.0 263:212.0 265:107.0 266:91.0 267:119.0 268:125.0 269:67.0 270:130.0 271:149.0 272:458.0 273:299.0 274:637.0 275:382.0 276:16201.0 277:14476.0 278:5511.0 279:1758.0 280:475.0 281:66.0 282:121.0 283:104.0 284:429.0 285:230.0 286:143.0 287:167.0 288:314.0 289:2130.0 290:6194.0 291:2490.0 292:919.0 293:354.0 294:207.0 295:111.0 296:112.0 297:142.0 300:889.0 301:515.0 304:103.0 305:192.0 306:164.0 307:457.0 308:234.0 309:168.0 310:68.0 311:58.0 312:32.0 315:330.0 317:680.0 318:32817.0 319:10976.0 320:3888.0 321:745.0 322:182.0 323:62.0 324:21.0 325:2.0 331:9.0 333:526.0 334:217.0 335:130.0 336:26.0 339:7.0 341:20.0 343:6.0 344:35.0 345:51.0 346:28.0 347:31.0 348:132.0 349:59.0 350:20.0 351:10.0 352:12.0 356:11.0 358:132.0 359:72.0 360:34.0 361:43.0 362:39.0 363:21.0 367:4.0 369:7.0 371:18.0 374:17.0 375:24.0 376:71.0 377:30.0 378:29.0 379:120.0 380:50.0 381:25.0 383:6.0 384:18.0 386:24.0 387:58.0 388:51.0 390:57.0 391:18.0 394:22.0 398:5.0 400:1.0 404:46.0 405:34.0 406:10.0 420:14.0 422:9.0 423:1.0 425:6.0 426:10.0 427:9.0 435:25.0 436:7.0 437:7.0 439:8.0 440:10.0 442:1.0 443:12.0 444:6.0 445:20.0 447:2.0 448:6.0 449:1.0 450:7.0 451:9.0 452:3.0 455:10.0 456:10.0 458:2.0 463:16.0 465:27.0 466:21.0 468:15.0 470:2.0 474:3.0 476:5.0 477:6.0 478:1.0 480:4.0 482:3.0 483:1.0 487:1.0 490:1.0 491:9.0 493:2.0 494:15.0 495:34.0 497:8.0 498:6.0 499:6.0 500:6.0 70914 C00624 RFMMMVDNIPUKGG-YFKPBYRVSA-N N-acetyl-D-mannosamine 731858 319 109962 85:321.0 86:256.0 87:9706.0 88:473.0 89:2307.0 90:219.0 91:146.0 96:221.0 97:388.0 98:179.0 99:501.0 100:524.0 101:770.0 103:4395.0 104:306.0 105:213.0 107:32.0 109:61.0 110:101.0 111:126.0 112:182.0 113:327.0 114:293.0 115:417.0 116:1090.0 117:4543.0 118:497.0 119:376.0 122:86.0 123:82.0 125:96.0 127:330.0 128:170.0 129:5808.0 130:957.0 131:981.0 132:303.0 133:1955.0 134:255.0 135:159.0 137:164.0 139:81.0 140:81.0 141:305.0 142:228.0 143:631.0 144:392.0 146:66.0 147:8313.0 148:1168.0 149:683.0 150:100.0 152:74.0 153:87.0 154:269.0 155:183.0 156:216.0 157:1646.0 158:919.0 159:193.0 160:63.0 163:145.0 165:45.0 166:24.0 167:24.0 168:114.0 169:155.0 170:212.0 171:772.0 172:243.0 173:2190.0 174:385.0 175:219.0 177:105.0 179:87.0 181:63.0 182:26.0 183:144.0 185:132.0 186:283.0 188:53.0 189:827.0 190:189.0 194:27.0 195:130.0 196:84.0 199:79.0 200:269.0 201:217.0 202:2699.0 203:467.0 204:354.0 205:4015.0 206:781.0 207:351.0 209:67.0 210:108.0 211:72.0 212:86.0 213:492.0 214:75.0 217:769.0 222:70.0 223:81.0 224:68.0 225:100.0 226:64.0 227:152.0 228:75.0 229:418.0 231:544.0 232:120.0 233:71.0 234:31.0 235:29.0 236:33.0 237:80.0 238:121.0 240:37.0 241:34.0 243:494.0 244:129.0 248:35.0 253:33.0 254:20.0 255:223.0 256:54.0 258:34.0 260:58.0 266:57.0 268:57.0 269:143.0 270:68.0 271:51.0 274:312.0 275:81.0 276:41.0 279:44.0 282:22.0 283:28.0 284:58.0 285:124.0 286:53.0 288:24.0 292:22.0 293:40.0 294:39.0 297:20.0 298:48.0 300:48.0 301:64.0 302:15.0 303:39.0 309:19.0 310:20.0 313:52.0 314:53.0 315:28.0 319:1712.0 320:503.0 321:192.0 322:46.0 323:20.0 327:105.0 333:179.0 335:58.0 336:21.0 342:40.0 343:35.0 344:27.0 346:35.0 348:21.0 356:19.0 365:20.0 368:79.0 371:23.0 374:54.0 375:24.0 380:15.0 382:121.0 384:82.0 386:33.0 395:19.0 397:22.0 401:16.0 402:35.0 404:23.0 407:44.0 409:15.0 410:34.0 412:49.0 416:27.0 417:52.0 418:48.0 420:19.0 423:29.0 430:22.0 438:35.0 444:39.0 446:27.0 448:29.0 458:75.0 460:32.0 462:53.0 466:19.0 468:28.0 471:29.0 472:17.0 480:15.0 483:15.0 486:22.0 490:23.0 493:28.0 496:17.0 439281 C00645 OVRNDRQMDRJTHS-ZTVVOAFPSA-N n-acetyl-d-hexosamine 746341 319 1674 85:448.0 86:230.0 88:655.0 89:9641.0 90:778.0 99:345.0 100:2544.0 101:2131.0 102:964.0 103:45456.0 104:4561.0 105:1970.0 106:10.0 113:655.0 114:2492.0 115:766.0 116:104.0 117:11596.0 118:1129.0 119:1434.0 126:279.0 127:100.0 128:346.0 129:15183.0 130:2624.0 131:3200.0 133:18066.0 134:1988.0 135:689.0 140:72.0 141:221.0 142:588.0 143:1887.0 144:357.0 146:152.0 147:49213.0 148:7660.0 149:5097.0 150:404.0 151:125.0 154:287.0 156:370.0 157:16485.0 158:2488.0 159:1263.0 160:179.0 161:548.0 162:65.0 163:1714.0 164:213.0 165:18.0 168:79.0 169:745.0 170:110.0 172:4718.0 173:2803.0 174:729.0 175:1005.0 176:65.0 177:888.0 178:227.0 179:89.0 181:46.0 182:26.0 184:4.0 186:47.0 187:62.0 188:563.0 189:5420.0 190:1879.0 191:2919.0 192:623.0 193:148.0 194:6.0 198:9.0 200:239.0 201:1244.0 202:782.0 203:893.0 204:4708.0 205:30375.0 206:6071.0 207:3146.0 208:330.0 209:52.0 210:98.0 212:30.0 214:441.0 215:207.0 216:640.0 217:17793.0 218:3709.0 219:1782.0 220:251.0 221:1065.0 222:257.0 223:157.0 224:7.0 228:23.0 229:4567.0 230:1680.0 231:1220.0 232:430.0 233:68.0 234:113.0 235:656.0 236:147.0 237:41.0 238:10.0 240:143.0 241:76.0 242:255.0 243:281.0 244:337.0 245:241.0 246:244.0 247:585.0 248:53.0 249:3.0 252:30.0 254:23.0 256:243.0 257:86.0 258:37.0 259:277.0 260:290.0 261:124.0 262:1263.0 263:852.0 264:230.0 265:196.0 268:524.0 269:33.0 270:76.0 272:17.0 273:49.0 274:85.0 275:144.0 276:11.0 277:721.0 278:238.0 279:75.0 283:27.0 284:17.0 287:12.0 288:322.0 289:64.0 291:947.0 292:273.0 293:35.0 294:15.0 300:28.0 302:483.0 303:144.0 304:89.0 305:879.0 306:331.0 307:946.0 308:293.0 309:42.0 311:28.0 312:10.0 314:49.0 315:2.0 316:42.0 318:281.0 319:26076.0 320:7869.0 321:3845.0 322:694.0 323:135.0 330:16.0 331:70.0 332:259.0 333:136.0 334:342.0 335:197.0 336:81.0 342:80.0 343:31.0 344:117.0 347:24.0 348:15.0 364:42.0 373:17.0 376:29.0 381:7.0 386:18.0 391:22.0 402:144.0 406:2.0 419:16.0 463:22.0 24139 C03878 OVRNDRQMDRJTHS-FMDGEEDCSA-N N-acetylaspartic acid 548028 158 4081 85:424.0 86:274.0 87:183.0 88:123.0 93:100.0 94:61.0 95:123.0 98:237.0 99:211.0 100:820.0 101:420.0 102:186.0 103:219.0 104:72.0 107:36.0 109:95.0 110:133.0 111:191.0 112:302.0 113:107.0 114:107.0 115:220.0 116:1962.0 117:4292.0 118:543.0 119:205.0 120:45.0 121:29.0 123:35.0 124:18.0 128:132.0 129:1942.0 130:860.0 131:1103.0 132:1033.0 133:678.0 134:131.0 135:58.0 137:52.0 138:25.0 139:83.0 141:46.0 142:642.0 143:109.0 144:1199.0 145:624.0 146:252.0 147:1572.0 148:266.0 149:297.0 151:35.0 155:93.0 156:56.0 157:132.0 158:3465.0 159:580.0 160:1711.0 161:203.0 162:102.0 163:31.0 166:17.0 167:26.0 170:34.0 171:110.0 172:201.0 173:129.0 174:83.0 179:19.0 184:139.0 185:132.0 186:262.0 187:147.0 201:162.0 202:982.0 203:136.0 204:70.0 207:49.0 214:212.0 215:44.0 216:38.0 217:182.0 222:28.0 227:15.0 228:17.0 229:99.0 230:19.0 232:51.0 233:19.0 234:40.0 235:17.0 236:14.0 242:21.0 245:363.0 246:110.0 247:42.0 251:20.0 253:25.0 254:20.0 255:19.0 257:566.0 258:149.0 259:66.0 262:25.0 263:36.0 265:28.0 266:28.0 271:16.0 272:24.0 273:14.0 274:14.0 275:127.0 276:121.0 279:26.0 283:20.0 285:18.0 287:39.0 292:20.0 297:17.0 298:16.0 300:31.0 304:317.0 309:24.0 311:29.0 319:21.0 321:12.0 326:19.0 327:27.0 328:17.0 329:21.0 331:14.0 332:24.0 335:39.0 338:13.0 342:20.0 344:20.0 345:12.0 346:20.0 348:16.0 350:21.0 351:22.0 354:35.0 356:22.0 357:25.0 359:21.0 360:22.0 361:30.0 362:28.0 363:17.0 367:14.0 369:32.0 370:21.0 374:31.0 377:32.0 378:26.0 380:24.0 382:30.0 386:17.0 389:13.0 390:19.0 395:19.0 397:26.0 399:21.0 403:19.0 405:20.0 407:29.0 409:37.0 428:32.0 432:28.0 436:23.0 437:38.0 443:18.0 444:13.0 447:26.0 449:24.0 450:22.0 451:30.0 452:20.0 455:34.0 459:41.0 468:31.0 473:35.0 477:20.0 486:20.0 488:23.0 491:13.0 497:26.0 500:15.0 65065 C01042 OTCCIMWXFLJLIA-BYPYZUCNSA-N myristic acid 634414 285 127 85:1672.0 86:922.0 87:259.0 88:617.0 89:2301.0 90:194.0 91:565.0 93:1089.0 94:262.0 95:2947.0 96:479.0 97:1977.0 98:1752.0 99:1650.0 100:382.0 101:1406.0 104:452.0 105:1305.0 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354:55.0 360:1.0 367:360.0 368:76.0 369:43.0 371:3.0 373:39.0 374:49.0 379:15.0 382:80.0 385:33.0 393:92.0 394:22.0 395:3.0 403:4.0 404:4.0 405:15.0 412:14.0 418:12.0 420:32.0 422:3.0 432:284.0 433:196.0 434:130.0 437:1.0 442:52.0 443:101.0 445:21.0 446:5.0 448:2.0 455:30.0 456:22.0 458:46.0 464:5.0 478:1.0 483:6.0 892 C00137 CDAISMWEOUEBRE-UHFFFAOYSA-N monomyristin 838305 343 97325 85:2267.0 86:155.0 87:266.0 88:191.0 89:1079.0 90:93.0 93:174.0 94:140.0 95:2721.0 96:151.0 97:1617.0 98:472.0 99:467.0 100:29.0 101:4826.0 102:358.0 103:3998.0 104:229.0 105:244.0 107:108.0 109:1496.0 111:983.0 112:118.0 113:245.0 115:330.0 116:2438.0 117:3520.0 118:294.0 119:216.0 121:96.0 123:657.0 125:76.0 128:28.0 129:4386.0 130:725.0 131:2022.0 132:732.0 133:2276.0 134:181.0 135:134.0 137:256.0 145:1464.0 146:417.0 147:8808.0 148:1061.0 149:936.0 150:58.0 151:79.0 153:13.0 159:64.0 161:41.0 163:99.0 164:31.0 173:19.0 175:278.0 176:56.0 187:340.0 188:164.0 201:157.0 203:2189.0 204:309.0 205:1163.0 206:153.0 211:2815.0 212:280.0 218:167.0 219:80.0 243:73.0 257:27.0 285:211.0 286:68.0 301:14.0 342:56.0 343:4558.0 344:1674.0 345:354.0 431:153.0 432:20.0 79050 DCBSHORRWZKAKO-UHFFFAOYSA-N methionine sulfoxide 637588 128 1678 85:111.0 86:364.0 88:603.0 89:480.0 90:1509.0 91:197.0 92:84.0 93:154.0 95:15.0 97:671.0 98:290.0 99:172.0 100:3967.0 101:724.0 102:1925.0 103:992.0 104:302.0 105:398.0 108:181.0 110:1218.0 111:125.0 112:950.0 113:82.0 114:1237.0 115:308.0 116:243.0 117:622.0 118:349.0 119:370.0 120:31.0 126:441.0 127:60.0 128:36136.0 129:5558.0 130:2232.0 131:472.0 132:667.0 133:2030.0 134:1330.0 136:77.0 138:1.0 140:9884.0 141:638.0 143:55.0 144:505.0 146:380.0 147:4820.0 148:757.0 149:610.0 150:71.0 151:84.0 157:49.0 158:144.0 159:352.0 160:1359.0 161:311.0 162:266.0 163:247.0 164:45.0 169:14.0 171:3.0 172:234.0 173:91.0 174:5.0 175:42.0 176:149.0 177:86.0 178:109.0 183:7.0 184:291.0 185:19.0 186:113.0 188:427.0 189:86.0 190:4.0 191:349.0 193:3.0 201:27.0 202:2187.0 203:476.0 204:164.0 205:152.0 206:114.0 207:83.0 213:14.0 216:58.0 217:555.0 218:1713.0 219:444.0 220:125.0 221:79.0 222:28.0 227:1.0 228:68.0 229:113.0 230:7.0 231:13.0 232:170.0 233:83.0 234:24.0 243:124.0 244:54.0 245:34.0 246:45.0 247:186.0 248:830.0 249:237.0 250:91.0 254:1.0 256:7.0 257:16.0 258:52.0 260:292.0 261:47.0 262:1.0 265:208.0 276:202.0 277:12.0 278:632.0 279:82.0 280:88.0 285:4.0 299:5.0 300:46.0 301:7690.0 302:1276.0 303:801.0 304:95.0 305:194.0 318:126.0 319:1.0 336:23.0 343:2.0 348:23.0 359:1.0 360:7.0 375:185.0 377:26.0 413:14.0 418:110.0 419:14.0 437:28.0 473:12.0 158980 C02989 QEFRNWWLZKMPFJ-YGVKFDHGSA-N methionine 483560 176 45 86:209.0 87:157.0 88:89.0 92:28.0 96:49.0 98:179.0 100:943.0 101:113.0 102:175.0 103:199.0 104:109.0 105:441.0 107:31.0 114:409.0 115:107.0 117:136.0 118:21.0 122:14.0 128:6524.0 129:603.0 130:496.0 131:1184.0 132:354.0 134:118.0 144:59.0 145:49.0 146:97.0 147:486.0 148:243.0 149:200.0 151:51.0 159:53.0 160:202.0 161:47.0 162:43.0 163:30.0 164:16.0 172:30.0 174:90.0 175:14.0 176:5168.0 177:722.0 178:375.0 179:63.0 181:18.0 184:26.0 187:28.0 188:179.0 189:50.0 192:17.0 195:32.0 200:36.0 202:297.0 203:128.0 204:26.0 206:36.0 218:197.0 219:341.0 220:144.0 221:12.0 232:121.0 243:25.0 250:223.0 251:39.0 252:28.0 257:15.0 266:26.0 270:19.0 277:18.0 278:32.0 279:13.0 285:24.0 292:16.0 293:161.0 295:33.0 301:18.0 305:14.0 307:18.0 308:14.0 322:26.0 331:18.0 351:27.0 357:13.0 375:33.0 462:14.0 477:15.0 6137 C00073 FFEARJCKVFRZRR-BYPYZUCNSA-N maltose 946601 204 1979 85:18.0 86:40.0 87:38.0 89:640.0 90:50.0 94:3.0 95:51.0 96:226.0 97:52.0 98:60.0 99:10.0 100:262.0 101:31.0 102:157.0 103:2571.0 104:171.0 105:231.0 108:7.0 109:86.0 111:17.0 112:13.0 113:130.0 114:62.0 116:82.0 117:1560.0 118:98.0 119:98.0 125:5.0 127:10.0 128:39.0 129:1849.0 130:331.0 131:223.0 132:24.0 133:813.0 134:81.0 140:25.0 141:77.0 142:107.0 143:428.0 145:58.0 147:3256.0 148:427.0 149:324.0 150:26.0 151:72.0 153:172.0 154:645.0 155:415.0 156:509.0 157:424.0 158:111.0 159:44.0 160:636.0 161:170.0 162:19.0 163:205.0 164:29.0 165:12.0 167:23.0 168:29.0 169:1498.0 170:149.0 171:74.0 173:51.0 174:285.0 175:35.0 177:64.0 179:112.0 180:55.0 183:16.0 184:2.0 185:19.0 189:468.0 190:38.0 191:829.0 192:158.0 193:141.0 195:14.0 198:67.0 199:25.0 201:40.0 203:320.0 204:4249.0 205:1631.0 206:496.0 208:114.0 210:84.0 212:27.0 213:4.0 215:9.0 216:59.0 217:2396.0 218:581.0 219:223.0 220:68.0 221:182.0 222:39.0 224:3.0 225:17.0 226:21.0 229:144.0 230:46.0 231:198.0 232:58.0 233:75.0 234:9.0 235:1.0 239:35.0 240:58.0 241:13.0 242:16.0 243:478.0 244:130.0 245:97.0 246:25.0 247:96.0 248:12.0 250:47.0 253:12.0 254:8.0 255:2.0 256:5.0 257:34.0 259:48.0 262:31.0 267:41.0 268:121.0 270:12.0 271:435.0 272:78.0 273:36.0 274:7.0 276:31.0 277:35.0 279:21.0 281:38.0 283:32.0 287:14.0 293:2.0 295:3.0 300:85.0 301:6.0 304:12.0 305:57.0 306:8.0 311:4.0 312:28.0 316:2.0 317:32.0 319:490.0 320:177.0 321:32.0 322:21.0 325:25.0 327:37.0 329:34.0 331:120.0 332:35.0 344:21.0 345:23.0 355:21.0 356:47.0 360:65.0 361:2593.0 362:908.0 363:420.0 364:61.0 365:43.0 366:24.0 368:5.0 370:6.0 375:15.0 378:8.0 379:19.0 383:1.0 388:12.0 390:30.0 391:7.0 398:50.0 400:33.0 401:44.0 415:58.0 420:25.0 423:9.0 426:1.0 451:20.0 453:2.0 477:8.0 480:84.0 481:2.0 482:8.0 486:18.0 494:39.0 495:20.0 439186 C00208 GUBGYTABKSRVRQ-PICCSMPSSA-N malonic acid 305372 233 16918 85:1026.0 86:1326.0 87:4220.0 88:2045.0 89:1145.0 90:185.0 91:256.0 93:120.0 94:177.0 95:78.0 96:135.0 97:304.0 98:370.0 99:12693.0 100:1810.0 101:5145.0 102:1329.0 103:2418.0 104:448.0 105:1540.0 107:59.0 108:167.0 109:3011.0 110:122.0 111:448.0 113:89.0 114:57.0 115:3728.0 116:2072.0 117:4257.0 118:696.0 119:863.0 120:61.0 122:131.0 124:104.0 126:90.0 127:206.0 130:370.0 131:7673.0 132:1197.0 133:10893.0 134:756.0 135:718.0 136:26.0 142:19.0 143:6135.0 144:614.0 145:238.0 146:486.0 147:256882.0 148:37671.0 149:20906.0 150:2075.0 151:512.0 152:667.0 153:174.0 154:3657.0 155:354.0 156:78.0 157:42.0 158:10.0 159:166.0 160:46.0 161:186.0 162:240.0 168:1714.0 169:758.0 173:694.0 174:243.0 175:5.0 185:67.0 186:4.0 189:1119.0 190:126.0 191:99.0 198:3.0 199:41.0 204:316.0 206:66.0 217:1244.0 218:176.0 219:84.0 226:10.0 232:9.0 233:9551.0 234:1502.0 235:769.0 236:103.0 248:1145.0 249:203.0 250:117.0 251:13.0 262:30.0 295:1.0 303:2.0 317:19.0 348:18.0 367:16.0 379:10.0 410:4.0 452:5.0 462:9.0 500:10.0 867 C00383 OFOBLEOULBTSOW-UHFFFAOYSA-N malic acid 463180 233 1391 85:66.0 87:316.0 88:106.0 89:148.0 90:42.0 95:37.0 99:129.0 101:4462.0 102:488.0 103:641.0 104:93.0 105:294.0 115:533.0 116:432.0 117:2305.0 118:259.0 119:501.0 120:70.0 121:62.0 124:21.0 129:385.0 131:1945.0 132:129.0 133:6850.0 134:1075.0 135:667.0 136:51.0 137:33.0 139:20.0 142:41.0 143:745.0 144:107.0 145:145.0 147:21089.0 148:2969.0 149:2528.0 150:99.0 151:286.0 153:24.0 158:12.0 159:29.0 163:56.0 171:746.0 172:65.0 173:152.0 174:39.0 175:1710.0 176:253.0 177:569.0 178:101.0 185:29.0 189:1905.0 190:1476.0 191:1353.0 192:105.0 193:115.0 203:199.0 204:80.0 205:117.0 206:14.0 207:77.0 217:657.0 219:91.0 220:35.0 221:361.0 222:30.0 226:29.0 233:2954.0 234:575.0 235:253.0 236:55.0 245:1680.0 246:276.0 247:169.0 251:18.0 259:16.0 260:68.0 263:317.0 264:135.0 265:542.0 266:32.0 267:81.0 268:33.0 274:13.0 286:17.0 291:28.0 305:75.0 306:146.0 307:460.0 308:93.0 309:61.0 312:12.0 319:144.0 320:48.0 321:21.0 324:26.0 335:201.0 336:131.0 337:48.0 342:19.0 344:33.0 348:21.0 352:19.0 353:20.0 355:17.0 366:24.0 368:29.0 369:15.0 371:25.0 377:16.0 380:20.0 395:9.0 411:23.0 413:12.0 415:19.0 416:19.0 423:31.0 427:13.0 443:17.0 447:16.0 454:16.0 455:15.0 456:33.0 464:16.0 466:14.0 473:12.0 474:15.0 499:28.0 525 C00711 BJEPYKJPYRNKOW-UHFFFAOYSA-N maleimide 245118 154 1743 85:294.0 86:375.0 87:61.0 88:60.0 92:7.0 93:188.0 94:171.0 96:191.0 97:130.0 99:129.0 100:1406.0 101:44.0 102:144.0 103:750.0 105:72.0 107:179.0 110:1243.0 111:89.0 114:287.0 115:459.0 116:31.0 117:256.0 126:37.0 127:659.0 128:781.0 130:926.0 131:244.0 133:167.0 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322:310.0 323:38.0 330:37.0 331:106.0 332:2755.0 333:5239.0 334:1884.0 335:392.0 336:130.0 337:22.0 341:16.0 401:37.0 402:10.0 482:15.0 3845 C01717 HCZHHEIFKROPDY-UHFFFAOYSA-N ketohexose 627414 307 16813 86:98.0 89:2433.0 90:52.0 100:571.0 103:21582.0 104:1949.0 105:850.0 110:64.0 113:20.0 114:86.0 117:1212.0 142:44.0 163:412.0 164:32.0 172:447.0 173:138.0 174:51.0 184:57.0 189:815.0 190:116.0 197:21.0 200:10.0 201:114.0 202:65.0 205:222.0 214:112.0 216:35.0 217:8093.0 218:1576.0 219:397.0 220:34.0 221:96.0 225:24.0 244:27.0 256:36.0 261:19.0 262:14.0 263:50.0 275:42.0 277:708.0 278:223.0 279:88.0 280:35.0 282:71.0 287:88.0 288:35.0 289:13.0 290:7.0 292:4.0 306:31.0 307:3070.0 308:838.0 309:356.0 310:48.0 316:22.0 328:12.0 335:33.0 341:21.0 345:2.0 360:10.0 364:260.0 365:33.0 366:5.0 378:14.0 387:14.0 399:2.0 401:2.0 435:3.0 444:13.0 475:2.0 481:16.0 439312 C00795 BJHIKXHVCXFQLS-PUFIMZNGSA-N isothreonic acid 489385 292 1679 85:304.0 86:391.0 88:631.0 89:4158.0 90:414.0 91:179.0 92:233.0 93:215.0 94:45.0 96:145.0 97:116.0 98:15.0 99:816.0 100:110.0 101:2762.0 102:21122.0 103:20966.0 104:2634.0 105:1408.0 106:64.0 107:560.0 108:290.0 109:71.0 110:395.0 111:105.0 113:1032.0 114:253.0 115:1508.0 116:877.0 117:33848.0 118:3267.0 119:2907.0 120:140.0 121:96.0 122:8.0 124:18.0 125:13.0 127:531.0 128:50.0 129:6995.0 130:17816.0 131:9728.0 132:2127.0 133:13693.0 134:2261.0 135:1252.0 136:37.0 137:70.0 141:279.0 143:5323.0 144:512.0 145:511.0 146:508.0 147:89541.0 148:14484.0 149:8621.0 150:1069.0 151:554.0 152:43.0 153:93.0 154:4.0 155:7.0 157:903.0 159:246.0 161:501.0 162:71.0 163:1006.0 164:236.0 165:241.0 166:13.0 167:3.0 168:40.0 169:26.0 170:89.0 172:176.0 173:230.0 175:799.0 176:118.0 177:3522.0 178:628.0 179:286.0 180:26.0 181:74.0 185:128.0 186:51.0 187:91.0 188:52.0 189:4147.0 190:923.0 191:1643.0 192:325.0 193:329.0 194:77.0 195:56.0 199:88.0 200:80.0 201:125.0 202:1.0 203:1318.0 204:2518.0 205:17229.0 206:3365.0 207:2844.0 208:477.0 209:217.0 210:57.0 211:49.0 212:26.0 213:1.0 215:166.0 216:68.0 217:14540.0 218:2990.0 219:1780.0 220:18784.0 221:7856.0 222:2654.0 223:859.0 224:149.0 225:56.0 226:73.0 229:1.0 230:18.0 231:282.0 232:47.0 233:93.0 234:31.0 235:42.0 237:190.0 238:29.0 239:10.0 243:2.0 244:29.0 245:1906.0 246:476.0 247:394.0 248:48.0 249:40.0 251:6.0 252:11.0 253:11.0 255:6.0 257:1.0 262:17.0 263:57.0 265:42.0 267:123.0 268:27.0 270:12.0 276:37.0 277:610.0 278:168.0 279:84.0 281:28.0 283:114.0 290:42.0 291:2248.0 292:22023.0 293:6532.0 294:3129.0 295:766.0 296:201.0 297:48.0 300:12.0 305:306.0 306:53.0 307:114.0 309:3.0 312:27.0 313:2.0 319:1701.0 320:478.0 321:327.0 322:69.0 323:68.0 325:132.0 328:1.0 334:26.0 339:20.0 341:97.0 342:22.0 343:12.0 347:2.0 349:1.0 351:1.0 354:22.0 355:72.0 356:1.0 361:7.0 364:30.0 370:1.0 371:73.0 372:66.0 373:46.0 379:358.0 380:187.0 381:71.0 382:9.0 390:2.0 400:4.0 408:17.0 409:469.0 410:241.0 411:68.0 412:15.0 418:19.0 419:1.0 427:17.0 431:24.0 448:47.0 450:22.0 467:17.0 468:1.0 472:23.0 475:13.0 480:2.0 492:6.0 151152 C00639 JPIJQSOTBSSVTP-GBXIJSLDSA-N isopentadecanoic acid 663518 117 127681 88:64.0 89:228.0 90:112.0 93:421.0 94:37.0 95:953.0 97:1254.0 98:617.0 103:1227.0 104:260.0 105:933.0 106:108.0 107:336.0 109:322.0 110:82.0 111:698.0 112:162.0 115:294.0 116:1395.0 117:19993.0 118:1820.0 119:895.0 120:86.0 124:16.0 125:222.0 126:32.0 129:10417.0 130:1111.0 131:2939.0 132:4123.0 133:1561.0 134:214.0 135:308.0 137:11.0 139:49.0 143:980.0 145:2590.0 146:288.0 147:2838.0 153:44.0 154:217.0 155:44.0 157:296.0 159:203.0 160:150.0 163:232.0 167:119.0 171:216.0 172:102.0 173:279.0 177:107.0 181:35.0 183:215.0 185:313.0 187:240.0 188:104.0 189:468.0 191:196.0 192:256.0 195:97.0 200:44.0 201:494.0 204:767.0 206:622.0 207:174.0 211:44.0 212:11.0 213:19.0 215:55.0 216:32.0 218:110.0 220:89.0 221:54.0 222:82.0 223:42.0 224:43.0 227:32.0 229:405.0 230:229.0 235:11.0 236:22.0 241:82.0 242:40.0 243:37.0 244:9.0 247:31.0 255:71.0 256:120.0 257:383.0 259:112.0 261:26.0 264:14.0 266:39.0 271:76.0 273:40.0 274:46.0 280:22.0 281:33.0 282:30.0 283:36.0 285:69.0 290:21.0 291:38.0 292:72.0 298:85.0 299:1951.0 300:537.0 301:175.0 304:46.0 305:129.0 306:47.0 313:24.0 314:117.0 315:24.0 321:243.0 322:233.0 330:7.0 331:50.0 333:22.0 343:32.0 347:14.0 348:28.0 354:8.0 355:37.0 357:24.0 372:7.0 375:12.0 405:16.0 409:39.0 417:15.0 419:47.0 422:79.0 423:19.0 425:25.0 427:8.0 429:30.0 439:28.0 443:22.0 449:8.0 453:19.0 455:7.0 457:28.0 463:22.0 465:12.0 467:14.0 479:11.0 480:27.0 497:19.0 499:23.0 151014 ZOCYQVNGROEVLU-UHFFFAOYSA-N isoleucine 359251 158 15 85:1549.0 86:3001.0 87:645.0 88:285.0 89:271.0 90:580.0 91:64.0 92:52.0 95:58.0 96:323.0 97:189.0 98:829.0 99:977.0 100:9875.0 101:1414.0 102:3456.0 103:1535.0 104:311.0 105:134.0 111:127.0 112:440.0 113:373.0 114:1505.0 115:765.0 116:651.0 118:274.0 119:292.0 121:53.0 123:27.0 126:183.0 128:1693.0 129:920.0 130:964.0 131:1559.0 132:2068.0 133:2024.0 135:106.0 142:989.0 143:511.0 144:398.0 145:30.0 146:574.0 147:8578.0 148:1508.0 149:662.0 156:373.0 157:197.0 158:52381.0 159:6934.0 160:2388.0 161:185.0 163:238.0 164:66.0 170:687.0 172:61.0 173:85.0 176:60.0 177:63.0 203:328.0 216:73.0 218:7253.0 219:1298.0 220:481.0 221:49.0 230:56.0 232:1531.0 233:402.0 234:118.0 236:15.0 241:39.0 246:59.0 260:235.0 261:90.0 262:28.0 280:11.0 304:35.0 313:31.0 333:17.0 341:27.0 382:28.0 396:22.0 398:26.0 405:17.0 421:16.0 458:22.0 468:21.0 6306 C00407 AGPKZVBTJJNPAG-WHFBIAKZSA-N isoheptadecanoic acid NIST 737927 117 46259 106:2.0 109:94.0 110:4.0 116:147.0 117:3332.0 118:314.0 119:40.0 123:26.0 129:1169.0 130:186.0 132:1191.0 145:553.0 146:26.0 153:14.0 157:54.0 159:6.0 185:96.0 199:5.0 202:14.0 215:4.0 216:2.0 228:16.0 231:24.0 241:9.0 244:76.0 254:4.0 257:12.0 283:12.0 286:2.0 290:3.0 293:18.0 296:8.0 298:5.0 299:4.0 300:5.0 304:3.0 306:17.0 310:4.0 319:20.0 326:11.0 327:92.0 328:163.0 335:10.0 336:2.0 342:22.0 343:12.0 353:35.0 354:13.0 355:6.0 366:14.0 370:8.0 379:3.0 380:4.0 388:8.0 393:2.0 402:9.0 416:3.0 417:1.0 420:1.0 423:4.0 431:11.0 451:17.0 455:4.0 466:11.0 468:3.0 490:1.0 492:1.0 164860 IIUXHTGBZYEGHI-UHFFFAOYSA-N inositol-4-monophosphate 845976 315 4759 100:40.0 104:35.0 107:57.0 113:34.0 117:5.0 128:7.0 129:318.0 133:192.0 137:66.0 142:185.0 143:288.0 144:3.0 147:3716.0 148:705.0 150:3.0 151:84.0 153:82.0 155:66.0 156:40.0 158:31.0 159:5.0 163:11.0 164:91.0 166:55.0 167:35.0 168:65.0 169:49.0 173:33.0 177:50.0 178:26.0 180:12.0 181:79.0 182:9.0 183:29.0 189:11.0 190:133.0 191:543.0 192:52.0 194:70.0 195:10.0 196:25.0 201:25.0 207:133.0 209:68.0 211:490.0 212:79.0 213:19.0 214:48.0 215:71.0 216:35.0 217:1170.0 218:327.0 221:126.0 222:38.0 224:15.0 225:180.0 226:7.0 227:127.0 228:39.0 229:66.0 230:193.0 231:29.0 236:58.0 237:49.0 239:45.0 240:38.0 241:5.0 243:323.0 244:15.0 245:84.0 246:139.0 253:20.0 254:6.0 255:162.0 256:81.0 258:39.0 261:24.0 264:18.0 265:118.0 266:36.0 268:3.0 269:26.0 270:53.0 272:9.0 273:1.0 274:6.0 277:7.0 278:7.0 281:72.0 282:31.0 283:37.0 285:79.0 286:47.0 287:27.0 288:15.0 289:13.0 291:49.0 292:24.0 293:18.0 294:13.0 295:23.0 297:52.0 298:63.0 299:2637.0 300:834.0 301:353.0 302:86.0 303:23.0 304:53.0 305:215.0 306:40.0 307:48.0 308:38.0 309:6.0 313:82.0 314:62.0 315:2011.0 316:590.0 317:361.0 318:2102.0 319:684.0 320:271.0 321:104.0 322:25.0 324:14.0 325:15.0 329:11.0 330:26.0 331:31.0 332:15.0 333:13.0 334:23.0 340:5.0 341:30.0 342:50.0 343:182.0 344:98.0 345:138.0 346:41.0 347:34.0 348:24.0 349:19.0 352:23.0 354:6.0 355:70.0 356:46.0 357:79.0 358:31.0 359:31.0 360:38.0 367:12.0 368:6.0 369:54.0 370:10.0 371:3.0 372:18.0 373:114.0 374:72.0 375:71.0 383:10.0 385:24.0 386:86.0 387:796.0 388:329.0 389:501.0 390:208.0 391:142.0 392:43.0 393:5.0 394:12.0 398:15.0 401:15.0 406:6.0 407:10.0 409:6.0 416:42.0 417:33.0 418:59.0 419:49.0 420:27.0 424:24.0 426:3.0 429:69.0 430:44.0 431:34.0 432:116.0 433:163.0 434:65.0 435:66.0 436:17.0 440:22.0 441:25.0 442:9.0 443:30.0 445:9.0 446:34.0 448:35.0 450:37.0 451:27.0 453:12.0 454:21.0 455:31.0 456:23.0 457:22.0 459:13.0 460:20.0 462:23.0 465:6.0 466:7.0 467:13.0 468:14.0 470:109.0 471:68.0 472:53.0 475:15.0 476:7.0 480:24.0 483:3.0 486:6.0 489:10.0 492:13.0 493:7.0 494:14.0 500:7.0 440043 C03546 INAPMGSXUVUWAF-GFWFORPUSA-N inosine 897434 230 84524 85:1568.0 86:780.0 87:1166.0 88:560.0 89:1904.0 91:15501.0 92:2918.0 93:6326.0 94:1647.0 95:2401.0 97:1081.0 98:220.0 99:1165.0 100:804.0 101:3341.0 102:808.0 103:15276.0 104:2320.0 105:6001.0 106:3197.0 107:1491.0 108:2478.0 109:746.0 110:1136.0 111:1921.0 112:413.0 113:1448.0 114:353.0 115:3043.0 116:2998.0 117:9407.0 118:1635.0 119:4572.0 120:1119.0 121:826.0 122:365.0 123:390.0 124:342.0 125:560.0 126:410.0 127:944.0 128:745.0 129:6916.0 130:1540.0 131:5401.0 132:1978.0 133:6175.0 134:1052.0 135:1120.0 136:222.0 137:272.0 138:1040.0 139:344.0 140:191.0 141:849.0 142:811.0 143:2861.0 144:777.0 145:2410.0 146:921.0 147:12798.0 148:2083.0 149:1405.0 150:419.0 151:246.0 152:120.0 153:663.0 154:185.0 155:440.0 156:241.0 157:1526.0 158:407.0 159:1184.0 160:321.0 161:428.0 162:405.0 163:457.0 164:145.0 165:346.0 166:1117.0 167:411.0 168:208.0 169:2730.0 170:519.0 171:882.0 173:691.0 174:54.0 175:375.0 176:164.0 177:435.0 178:113.0 179:219.0 180:252.0 181:424.0 182:97.0 183:269.0 185:224.0 187:237.0 189:984.0 190:216.0 191:464.0 192:533.0 193:8163.0 194:1429.0 195:390.0 196:128.0 197:189.0 198:108.0 199:326.0 200:119.0 201:222.0 202:120.0 203:192.0 204:365.0 205:434.0 206:405.0 207:1541.0 208:616.0 209:2943.0 210:178.0 211:105.0 212:99.0 213:151.0 215:648.0 216:149.0 217:14712.0 218:2569.0 219:1558.0 220:193.0 221:491.0 222:49.0 223:102.0 224:30.0 225:64.0 226:46.0 227:82.0 229:294.0 230:10605.0 231:2623.0 232:1108.0 233:219.0 234:54.0 235:174.0 236:65.0 237:4677.0 238:892.0 239:211.0 241:29.0 242:28.0 243:3063.0 244:783.0 245:7719.0 246:1654.0 247:734.0 248:192.0 249:188.0 250:21.0 251:82.0 252:42.0 254:26.0 257:230.0 258:750.0 259:3915.0 260:723.0 261:413.0 262:30.0 263:135.0 265:906.0 266:226.0 267:276.0 268:37.0 276:34.0 278:44.0 279:101.0 280:1223.0 281:4422.0 282:1184.0 283:433.0 284:94.0 291:143.0 292:91.0 293:26.0 294:88.0 295:35.0 296:32.0 299:31.0 305:29.0 306:92.0 307:1260.0 308:271.0 309:291.0 310:14.0 311:66.0 312:10.0 317:31.0 318:22.0 319:64.0 320:133.0 321:116.0 322:119.0 323:779.0 324:199.0 326:11.0 327:15.0 331:13.0 333:103.0 335:325.0 336:60.0 337:52.0 338:133.0 339:61.0 347:48.0 348:564.0 349:219.0 350:68.0 351:53.0 361:52.0 362:25.0 363:184.0 364:62.0 366:9.0 377:55.0 379:48.0 394:15.0 395:329.0 396:139.0 397:11.0 424:12.0 437:5.0 452:49.0 453:187.0 454:90.0 465:36.0 466:74.0 467:21.0 468:21.0 469:23.0 6021 C00294 UGQMRVRMYYASKQ-KQYNXXCUSA-N indole-3-propionic acid 732249 202 112556 87:70.0 88:158.0 89:68.0 90:41.0 91:71.0 92:64.0 95:39.0 97:42.0 98:35.0 99:26.0 100:39.0 101:366.0 102:341.0 103:158.0 105:171.0 106:49.0 107:35.0 110:22.0 112:28.0 115:425.0 116:1095.0 117:386.0 118:130.0 119:72.0 120:57.0 121:56.0 122:61.0 125:26.0 126:56.0 128:201.0 129:687.0 130:640.0 131:205.0 132:135.0 133:93.0 134:96.0 135:71.0 136:49.0 138:51.0 140:47.0 141:68.0 142:207.0 143:295.0 144:241.0 145:308.0 146:90.0 147:753.0 149:66.0 150:55.0 151:41.0 153:47.0 155:49.0 156:195.0 158:68.0 159:99.0 160:163.0 161:79.0 163:41.0 165:39.0 167:39.0 168:38.0 169:99.0 170:310.0 171:99.0 172:150.0 173:63.0 174:112.0 176:37.0 177:29.0 179:36.0 182:67.0 183:70.0 184:201.0 185:101.0 186:241.0 187:89.0 189:79.0 190:28.0 198:83.0 199:65.0 200:716.0 201:143.0 202:18044.0 203:3036.0 204:772.0 205:133.0 207:56.0 214:59.0 215:553.0 216:280.0 218:42.0 222:18.0 223:31.0 226:39.0 227:39.0 228:60.0 229:33.0 232:29.0 233:21.0 234:19.0 235:49.0 236:45.0 237:36.0 238:55.0 239:52.0 240:27.0 241:45.0 242:49.0 244:85.0 247:32.0 249:28.0 254:14.0 256:33.0 257:30.0 259:27.0 260:49.0 263:25.0 264:36.0 265:28.0 266:24.0 267:32.0 268:33.0 270:26.0 273:17.0 274:21.0 276:31.0 277:26.0 279:26.0 286:24.0 288:12.0 289:41.0 290:22.0 291:18.0 292:19.0 293:35.0 294:28.0 295:33.0 301:46.0 302:36.0 303:27.0 306:22.0 307:23.0 310:30.0 313:20.0 315:27.0 316:28.0 323:37.0 326:33.0 327:21.0 328:40.0 332:42.0 333:1256.0 334:580.0 335:210.0 336:92.0 337:24.0 338:41.0 339:30.0 340:25.0 341:32.0 343:14.0 347:21.0 350:25.0 351:39.0 354:49.0 355:24.0 356:25.0 361:32.0 363:25.0 370:50.0 376:33.0 389:24.0 392:28.0 396:15.0 402:24.0 403:15.0 406:32.0 408:23.0 410:27.0 411:32.0 413:21.0 415:19.0 417:41.0 419:35.0 423:34.0 426:38.0 427:34.0 428:17.0 432:30.0 433:23.0 434:20.0 436:37.0 438:41.0 439:20.0 440:34.0 442:37.0 443:28.0 445:51.0 446:32.0 448:35.0 449:32.0 450:35.0 451:20.0 452:42.0 454:27.0 456:62.0 457:29.0 458:42.0 460:23.0 461:25.0 464:34.0 466:18.0 467:35.0 470:17.0 471:42.0 472:42.0 475:43.0 481:29.0 482:25.0 484:25.0 487:44.0 493:38.0 495:34.0 497:27.0 498:32.0 499:22.0 3744 GOLXRNDWAUTYKT-UHFFFAOYSA-N indole-3-lactate 764586 202 724 88:69.0 93:61.0 95:49.0 102:117.0 104:35.0 109:35.0 112:18.0 116:72.0 117:141.0 119:48.0 124:41.0 129:278.0 133:172.0 135:26.0 136:22.0 137:31.0 140:24.0 142:37.0 143:39.0 144:38.0 145:47.0 147:362.0 148:87.0 149:117.0 151:18.0 156:56.0 158:20.0 160:37.0 162:39.0 164:15.0 165:27.0 169:26.0 170:56.0 173:22.0 181:25.0 182:31.0 183:24.0 184:33.0 185:30.0 186:21.0 188:34.0 194:24.0 195:23.0 200:39.0 202:2957.0 203:478.0 204:218.0 214:31.0 217:41.0 220:30.0 242:32.0 252:20.0 260:18.0 272:22.0 300:18.0 301:20.0 303:17.0 311:13.0 325:17.0 334:14.0 341:44.0 344:30.0 345:23.0 346:24.0 349:23.0 352:18.0 355:29.0 356:19.0 360:19.0 366:22.0 367:24.0 369:21.0 371:36.0 372:18.0 373:55.0 376:30.0 377:20.0 379:34.0 405:13.0 406:41.0 407:23.0 417:17.0 421:52.0 423:19.0 425:23.0 438:24.0 445:20.0 455:24.0 462:29.0 464:16.0 466:29.0 468:32.0 472:28.0 475:25.0 491:23.0 498:23.0 92904 C02043 XGILAAMKEQUXLS-UHFFFAOYSA-N indole-3-acetate 684929 202 69 85:142.0 87:38.0 89:42.0 91:40.0 100:21.0 101:105.0 102:208.0 105:43.0 115:43.0 116:34.0 119:53.0 121:26.0 128:130.0 129:377.0 130:199.0 131:197.0 133:47.0 145:101.0 148:147.0 157:44.0 160:50.0 161:30.0 167:14.0 169:17.0 170:37.0 172:34.0 174:29.0 184:57.0 186:179.0 187:57.0 200:136.0 201:41.0 202:3519.0 203:606.0 204:162.0 217:45.0 226:14.0 228:28.0 276:55.0 319:239.0 320:67.0 321:16.0 330:17.0 331:20.0 335:20.0 356:23.0 376:13.0 475:14.0 802 C00954 SEOVTRFCIGRIMH-UHFFFAOYSA-N hypoxanthine 619128 265 1663 85:17650.0 86:12163.0 87:3151.0 88:967.0 89:1497.0 90:1362.0 91:1011.0 92:2327.0 93:2705.0 94:2109.0 95:8249.0 96:4731.0 97:4274.0 98:10523.0 99:10631.0 100:18705.0 101:4328.0 102:2856.0 103:1825.0 104:825.0 105:732.0 106:877.0 107:1246.0 108:1010.0 109:1929.0 110:7804.0 111:16720.0 112:8157.0 113:3184.0 114:2386.0 115:2768.0 116:1782.0 117:3672.0 118:1096.0 119:3047.0 120:887.0 121:1152.0 122:1601.0 123:7675.0 124:5924.0 125:27347.0 126:4669.0 127:1631.0 128:4687.0 129:757.0 130:3064.0 131:18005.0 132:5577.0 133:6437.0 134:1529.0 135:1034.0 136:2233.0 137:1880.0 138:8120.0 139:6776.0 140:1825.0 141:1929.0 142:12534.0 143:3438.0 144:1712.0 145:493.0 146:711.0 147:19727.0 148:4999.0 149:2359.0 150:4433.0 151:2592.0 152:7155.0 153:4871.0 154:2331.0 155:1643.0 156:2287.0 157:2149.0 158:22398.0 159:5210.0 160:2267.0 161:502.0 162:394.0 163:1842.0 164:1604.0 165:5114.0 166:21893.0 167:4343.0 168:2152.0 169:1875.0 170:2814.0 171:2433.0 172:25772.0 173:12314.0 174:8155.0 175:2628.0 176:1019.0 177:4304.0 178:1275.0 179:2286.0 180:8006.0 181:23910.0 182:4922.0 183:2543.0 184:916.0 185:769.0 186:465.0 187:209.0 188:189.0 189:326.0 190:187.0 191:7629.0 192:5425.0 193:30133.0 194:5220.0 195:2554.0 196:864.0 197:3961.0 198:1176.0 199:496.0 200:988.0 201:248.0 202:221.0 204:217.0 205:1352.0 206:35628.0 207:20005.0 208:10550.0 209:2627.0 210:1084.0 211:5263.0 212:1486.0 213:820.0 214:538.0 215:156.0 216:489.0 217:174.0 218:225.0 219:297.0 220:262.0 221:828.0 222:4925.0 223:4441.0 224:3263.0 225:1129.0 226:661.0 227:351.0 228:97.0 229:195.0 230:147.0 231:207.0 232:151.0 233:193.0 234:205.0 235:2975.0 236:1563.0 237:1821.0 238:11769.0 239:5264.0 240:1756.0 241:760.0 242:212.0 243:89.0 244:140.0 247:92.0 248:185.0 249:7113.0 250:2098.0 251:1656.0 252:1217.0 253:658.0 254:322.0 255:148.0 256:80.0 257:318.0 258:415.0 259:325.0 260:58.0 261:87.0 262:19.0 263:758.0 264:1686.0 265:252895.0 266:61751.0 267:24493.0 268:4214.0 269:475.0 270:207.0 271:223.0 272:227.0 273:16.0 274:264.0 275:322.0 276:174.0 277:136.0 278:39.0 279:8482.0 280:83394.0 281:21166.0 282:8018.0 283:1374.0 284:256.0 285:53.0 286:24.0 288:20.0 292:8.0 295:2.0 296:6.0 297:44.0 298:3.0 299:123.0 302:23.0 307:16.0 309:19.0 312:47.0 313:19.0 314:10.0 315:37.0 316:36.0 318:3.0 323:6.0 326:15.0 330:75.0 331:14.0 332:11.0 334:6.0 335:10.0 337:1.0 338:11.0 341:13.0 349:23.0 350:3.0 353:2.0 357:26.0 358:20.0 361:14.0 365:12.0 366:8.0 370:30.0 374:5.0 376:44.0 377:17.0 379:9.0 396:3.0 399:1.0 406:24.0 410:1.0 417:1.0 420:111.0 421:43.0 422:7.0 428:1.0 434:1.0 436:10.0 438:6.0 440:1.0 442:12.0 447:6.0 448:10.0 451:7.0 453:4.0 457:16.0 462:11.0 466:2.0 468:29.0 486:17.0 488:2.0 492:4.0 497:1.0 790 C00262 FDGQSTZJBFJUBT-UHFFFAOYSA-N hydroxycarbamate NIST 325318 278 130396 86:3909.0 89:5546.0 91:162.0 98:928.0 100:9202.0 103:3112.0 104:804.0 105:1118.0 109:43.0 115:2742.0 116:1447.0 117:1902.0 118:782.0 119:6979.0 120:481.0 121:178.0 123:62.0 131:6529.0 133:21267.0 134:4246.0 135:2007.0 144:446.0 145:185.0 147:31804.0 152:25.0 160:14456.0 161:3001.0 162:1040.0 163:900.0 169:62.0 188:1604.0 196:22.0 205:1022.0 206:398.0 207:1225.0 208:224.0 213:39.0 215:46.0 221:679.0 222:160.0 226:28.0 231:136.0 278:19428.0 279:4792.0 280:2239.0 281:436.0 282:130.0 293:227.0 294:22.0 379:35.0 496:35.0 16639161 DRAJWRKLRBNJRQ-UHFFFAOYSA-M hydroquinone 422583 239 16709 85:15.0 86:19.0 88:14.0 91:275.0 94:176.0 95:72.0 96:114.0 97:3.0 98:65.0 110:71.0 112:755.0 113:60.0 120:6.0 123:15.0 124:34.0 130:1.0 134:225.0 135:23.0 138:35.0 140:20.0 144:12.0 147:267.0 167:13.0 174:41.0 182:51.0 196:25.0 211:51.0 212:37.0 223:305.0 224:15.0 225:20.0 237:5.0 239:2779.0 240:576.0 241:199.0 254:1651.0 255:346.0 256:81.0 258:5.0 261:4.0 299:12.0 301:9.0 316:15.0 327:20.0 333:7.0 337:3.0 347:23.0 385:7.0 394:1.0 409:7.0 419:3.0 434:10.0 451:3.0 458:7.0 461:5.0 785 C00530 QIGBRXMKCJKVMJ-UHFFFAOYSA-N homoserine 443878 218 2849 101:66.0 102:400.0 103:4169.0 104:311.0 105:88.0 108:5.0 113:20.0 114:56.0 115:64.0 116:6.0 117:924.0 118:50.0 125:1.0 128:3071.0 129:503.0 130:734.0 131:345.0 132:149.0 133:513.0 134:269.0 135:55.0 139:3.0 140:11.0 141:19.0 145:11.0 146:159.0 147:1347.0 148:40.0 149:294.0 157:459.0 158:17.0 159:17.0 172:20.0 177:38.0 180:8.0 184:17.0 185:46.0 191:9.0 199:4.0 200:1.0 202:287.0 204:73.0 208:3.0 216:33.0 217:9.0 218:3547.0 219:769.0 220:483.0 221:25.0 230:115.0 231:60.0 237:1.0 247:163.0 254:6.0 264:1.0 266:15.0 292:97.0 294:8.0 299:29.0 300:28.0 317:12.0 327:2.0 335:1.0 347:2.0 374:15.0 386:1.0 421:11.0 424:3.0 435:18.0 455:2.0 460:1.0 468:10.0 477:7.0 484:18.0 12647 C00263 UKAUYVFTDYCKQA-VKHMYHEASA-N homocystine 874865 128 2786 85:58.0 87:20.0 88:504.0 89:93.0 91:89.0 94:14.0 100:924.0 101:447.0 102:115.0 103:1568.0 104:115.0 107:34.0 108:14.0 110:41.0 112:98.0 113:23.0 114:484.0 115:132.0 116:34.0 117:946.0 118:171.0 119:35.0 126:15.0 128:10523.0 129:2584.0 130:634.0 131:361.0 132:23.0 133:451.0 134:29.0 142:4.0 143:6.0 144:24.0 145:41.0 146:130.0 147:2201.0 148:453.0 149:191.0 153:17.0 158:137.0 159:48.0 160:3354.0 161:606.0 162:281.0 163:11.0 165:56.0 170:3.0 172:66.0 173:34.0 174:236.0 176:37.0 180:19.0 183:43.0 184:13.0 186:56.0 187:51.0 188:431.0 189:334.0 190:94.0 192:4.0 194:9.0 200:11.0 202:442.0 203:177.0 204:346.0 205:357.0 206:150.0 214:2.0 215:18.0 216:54.0 217:224.0 218:361.0 219:1600.0 220:326.0 221:195.0 222:25.0 223:12.0 229:26.0 230:348.0 231:118.0 232:318.0 233:16.0 234:44.0 236:14.0 243:156.0 244:227.0 245:268.0 246:314.0 247:42.0 248:24.0 249:30.0 250:3.0 251:3.0 252:15.0 254:21.0 261:28.0 262:85.0 263:29.0 272:1.0 274:19.0 276:38.0 277:463.0 278:835.0 279:221.0 280:73.0 281:62.0 290:29.0 295:4.0 300:21.0 301:25.0 304:13.0 308:23.0 309:13.0 312:17.0 314:18.0 315:20.0 316:24.0 317:35.0 324:1.0 330:23.0 333:40.0 336:6.0 337:12.0 339:7.0 340:4.0 342:2.0 347:4.0 352:6.0 356:13.0 357:14.0 359:2.0 375:9.0 376:15.0 385:11.0 387:10.0 394:4.0 403:14.0 406:14.0 407:2.0 410:3.0 414:4.0 417:3.0 424:1.0 427:13.0 432:1.0 434:7.0 436:13.0 439:5.0 445:36.0 447:6.0 457:6.0 463:15.0 467:7.0 477:15.0 478:5.0 479:11.0 485:24.0 487:5.0 492:21.0 493:5.0 495:5.0 10010 C01817 ZTVZLYBCZNMWCF-UHFFFAOYSA-N histidine 663790 154 150 85:2111.0 91:78.0 92:216.0 93:168.0 96:546.0 97:628.0 98:534.0 99:1060.0 100:5400.0 104:467.0 105:300.0 106:130.0 110:273.0 112:1060.0 113:608.0 116:436.0 117:2105.0 118:701.0 119:507.0 120:167.0 122:47.0 125:129.0 126:813.0 127:915.0 128:1600.0 129:1815.0 130:896.0 131:728.0 132:1925.0 133:1640.0 134:509.0 135:105.0 136:198.0 137:126.0 138:252.0 139:546.0 141:244.0 143:889.0 145:717.0 148:542.0 149:263.0 150:38.0 151:607.0 152:194.0 153:664.0 154:30947.0 155:6332.0 160:721.0 161:329.0 165:96.0 166:687.0 167:138.0 169:155.0 170:104.0 171:258.0 172:403.0 173:391.0 174:2337.0 178:125.0 180:68.0 181:111.0 182:540.0 183:136.0 184:149.0 187:157.0 188:31.0 189:362.0 190:276.0 192:81.0 194:20.0 195:50.0 196:55.0 197:30.0 199:112.0 200:914.0 201:416.0 203:251.0 206:101.0 208:68.0 216:264.0 218:1354.0 220:343.0 222:47.0 223:34.0 224:54.0 225:13.0 226:278.0 227:144.0 234:80.0 235:42.0 238:755.0 240:183.0 241:204.0 242:89.0 243:135.0 246:131.0 247:62.0 250:22.0 254:3323.0 255:999.0 256:483.0 261:49.0 262:65.0 263:70.0 264:76.0 265:21.0 266:222.0 267:68.0 269:87.0 270:34.0 272:90.0 274:280.0 275:123.0 283:30.0 284:27.0 288:42.0 290:29.0 291:53.0 292:26.0 295:33.0 296:33.0 299:251.0 302:122.0 303:67.0 312:40.0 313:55.0 321:65.0 324:18.0 326:27.0 327:20.0 328:127.0 331:53.0 335:27.0 336:17.0 338:25.0 340:35.0 344:29.0 347:41.0 349:19.0 354:14.0 355:20.0 356:236.0 357:93.0 359:23.0 371:81.0 373:25.0 378:22.0 391:132.0 392:36.0 393:51.0 395:43.0 396:24.0 397:24.0 405:10.0 408:27.0 412:24.0 418:33.0 423:28.0 424:20.0 425:23.0 426:18.0 429:38.0 430:27.0 431:42.0 434:87.0 435:76.0 436:72.0 438:35.0 440:19.0 442:36.0 443:23.0 447:41.0 448:14.0 451:12.0 453:43.0 456:23.0 459:33.0 461:27.0 464:22.0 465:25.0 466:34.0 467:15.0 468:40.0 470:20.0 475:21.0 476:18.0 477:27.0 478:20.0 479:14.0 480:33.0 481:24.0 482:34.0 483:14.0 485:14.0 488:20.0 491:19.0 493:36.0 494:20.0 498:19.0 6274 C00135 HNDVDQJCIGZPNO-YFKPBYRVSA-N hexuronic acid 667373 160 4554 85:209.0 86:138.0 88:682.0 89:1276.0 90:42.0 91:290.0 92:40.0 93:62.0 95:157.0 97:343.0 98:187.0 99:94.0 100:117.0 101:506.0 102:533.0 103:960.0 104:6.0 105:780.0 107:90.0 108:8.0 109:195.0 110:46.0 111:190.0 112:6.0 113:192.0 114:283.0 115:385.0 117:357.0 118:42.0 119:105.0 127:38.0 128:156.0 129:885.0 130:376.0 131:441.0 132:5.0 133:1378.0 134:249.0 135:228.0 137:19.0 141:7.0 142:42.0 143:2086.0 144:371.0 145:116.0 146:7.0 147:5275.0 148:672.0 149:566.0 150:34.0 151:11.0 152:4.0 156:37.0 157:165.0 158:103.0 159:1.0 160:6047.0 161:799.0 162:164.0 163:178.0 164:21.0 165:16.0 170:49.0 171:818.0 172:29.0 173:53.0 174:62.0 175:244.0 176:19.0 177:121.0 178:14.0 185:80.0 186:9.0 187:14.0 188:7.0 189:1288.0 190:272.0 191:437.0 192:85.0 193:22.0 200:24.0 201:31.0 202:5.0 203:30.0 204:548.0 205:494.0 206:89.0 207:146.0 212:2.0 213:72.0 214:51.0 215:52.0 216:192.0 217:1086.0 218:162.0 219:505.0 220:183.0 221:270.0 222:60.0 227:261.0 228:29.0 229:32.0 230:24.0 231:209.0 232:76.0 233:18.0 234:6.0 235:1.0 240:4.0 244:5.0 245:82.0 246:33.0 252:1.0 256:13.0 258:1.0 260:11.0 262:5.0 263:1.0 268:2.0 270:5.0 274:180.0 275:21.0 276:1.0 277:124.0 278:12.0 281:1.0 288:1.0 291:107.0 292:150.0 293:33.0 301:1.0 305:406.0 306:82.0 307:86.0 314:160.0 316:2.0 317:5.0 318:24.0 319:177.0 320:36.0 321:2.0 329:2.0 332:43.0 333:4010.0 334:1346.0 335:647.0 336:134.0 337:21.0 364:238.0 365:65.0 366:17.0 372:1.0 388:28.0 389:7.0 391:1.0 393:1.0 396:5.0 416:1.0 418:2.0 419:4.0 423:123.0 424:18.0 436:2.0 484:1.0 152867 IAJILQKETJEXLJ-UHFFFAOYSA-N hexitol 704741 217 255 85:79.0 88:37.0 92:32.0 94:14.0 97:41.0 99:235.0 100:26.0 101:41.0 102:73.0 103:1566.0 104:206.0 105:96.0 109:97.0 110:36.0 111:111.0 112:66.0 113:39.0 114:55.0 115:112.0 116:320.0 117:397.0 118:41.0 119:91.0 127:84.0 129:2437.0 130:240.0 131:990.0 132:120.0 133:2109.0 135:188.0 136:36.0 138:15.0 141:58.0 142:51.0 143:712.0 144:95.0 146:64.0 147:9643.0 148:1032.0 149:1104.0 150:133.0 151:66.0 153:37.0 154:15.0 155:45.0 156:56.0 157:114.0 158:38.0 159:64.0 162:22.0 163:54.0 165:18.0 169:33.0 171:28.0 172:20.0 173:32.0 175:121.0 176:49.0 177:65.0 178:54.0 180:19.0 181:27.0 182:35.0 183:24.0 185:56.0 186:24.0 187:39.0 188:28.0 189:431.0 190:280.0 191:2851.0 192:494.0 193:203.0 194:46.0 195:24.0 196:20.0 199:31.0 202:25.0 203:33.0 204:2084.0 205:484.0 206:209.0 207:184.0 208:54.0 209:29.0 210:49.0 213:49.0 214:30.0 216:52.0 217:4285.0 218:777.0 219:295.0 222:73.0 223:57.0 225:24.0 228:21.0 229:8.0 230:158.0 233:26.0 235:39.0 237:36.0 243:68.0 245:37.0 246:36.0 247:35.0 248:31.0 249:20.0 250:15.0 253:24.0 255:58.0 257:49.0 258:44.0 259:29.0 262:31.0 264:36.0 265:224.0 266:50.0 267:60.0 268:28.0 269:38.0 271:33.0 278:32.0 279:39.0 280:25.0 281:34.0 282:14.0 283:18.0 285:17.0 287:71.0 289:31.0 290:18.0 291:203.0 292:92.0 293:144.0 294:16.0 297:26.0 302:38.0 304:74.0 305:2094.0 306:618.0 307:304.0 314:18.0 317:125.0 318:2595.0 319:905.0 320:416.0 321:110.0 323:29.0 324:22.0 336:25.0 338:25.0 344:38.0 353:16.0 357:21.0 360:29.0 361:29.0 362:27.0 365:15.0 367:52.0 368:39.0 373:25.0 379:31.0 381:27.0 385:15.0 386:24.0 388:23.0 393:128.0 394:66.0 400:21.0 407:31.0 414:47.0 418:36.0 419:13.0 421:18.0 426:34.0 433:58.0 437:23.0 438:24.0 439:24.0 440:21.0 442:30.0 444:25.0 448:31.0 449:48.0 451:28.0 452:18.0 456:19.0 458:26.0 459:31.0 477:24.0 478:17.0 484:34.0 487:27.0 489:20.0 491:18.0 492:17.0 495:28.0 499:13.0 453 C00392 FBPFZTCFMRRESA-UHFFFAOYSA-N hexadecylglycerol NIST 867593 205 100721 85:8744.0 86:578.0 87:1216.0 88:1214.0 89:4931.0 90:533.0 91:781.0 92:44.0 93:250.0 94:167.0 95:1193.0 96:711.0 97:3878.0 98:905.0 99:2281.0 100:306.0 101:7992.0 102:907.0 103:12467.0 104:903.0 105:1844.0 106:137.0 107:212.0 108:203.0 109:527.0 110:203.0 111:1123.0 112:450.0 113:823.0 115:2952.0 116:5985.0 117:34930.0 118:3298.0 119:2669.0 120:178.0 121:191.0 122:110.0 123:209.0 124:134.0 125:609.0 126:225.0 127:198.0 129:6387.0 130:12702.0 131:12726.0 132:2986.0 133:19640.0 134:2196.0 135:1231.0 136:122.0 137:62.0 138:70.0 139:194.0 140:115.0 141:94.0 142:57.0 143:232.0 144:97.0 145:975.0 146:227.0 147:28651.0 148:4580.0 149:3947.0 150:468.0 151:229.0 152:29.0 153:43.0 154:40.0 155:156.0 156:34.0 157:66.0 158:78.0 159:246.0 160:97.0 161:162.0 163:293.0 165:65.0 166:53.0 168:24.0 169:131.0 172:23.0 173:62.0 174:112.0 175:1798.0 176:379.0 177:1400.0 178:172.0 179:87.0 181:89.0 184:45.0 185:62.0 186:42.0 187:18.0 188:59.0 189:583.0 190:94.0 191:195.0 192:52.0 193:73.0 195:47.0 199:37.0 203:129.0 204:2333.0 205:27199.0 206:5194.0 207:2057.0 208:208.0 209:70.0 210:15.0 212:16.0 216:20.0 218:93.0 219:79.0 220:56.0 221:170.0 222:110.0 223:102.0 227:19.0 234:38.0 239:52.0 240:26.0 241:40.0 243:16.0 245:14.0 251:47.0 252:19.0 253:154.0 254:52.0 260:32.0 262:51.0 263:58.0 271:15.0 272:26.0 280:149.0 281:73.0 282:36.0 287:13.0 290:22.0 296:28.0 297:25.0 299:106.0 307:14.0 312:66.0 313:707.0 314:294.0 315:112.0 326:24.0 329:15.0 330:14.0 333:19.0 342:18.0 344:25.0 352:14.0 354:17.0 355:126.0 356:178.0 357:164.0 358:31.0 359:37.0 362:25.0 364:97.0 370:144.0 371:116.0 372:36.0 374:23.0 375:22.0 376:19.0 388:21.0 390:16.0 395:22.0 402:23.0 426:19.0 444:30.0 445:127.0 446:66.0 447:56.0 72733 C13859 OOWQBDFWEXAXPB-UHFFFAOYSA-N heptadecanoic acid 751309 117 727 86:84.0 89:126.0 93:146.0 95:297.0 97:364.0 98:171.0 99:152.0 101:71.0 105:120.0 107:47.0 109:65.0 111:142.0 112:68.0 113:69.0 116:319.0 117:6884.0 118:515.0 119:190.0 123:26.0 125:38.0 129:2928.0 130:357.0 131:779.0 132:2003.0 133:510.0 134:126.0 141:18.0 143:248.0 145:1080.0 146:130.0 149:39.0 152:19.0 153:14.0 159:91.0 163:18.0 171:63.0 174:86.0 177:28.0 182:19.0 187:82.0 189:15.0 197:18.0 201:212.0 202:62.0 213:28.0 215:30.0 227:23.0 241:13.0 242:13.0 243:71.0 257:25.0 283:45.0 284:36.0 285:41.0 288:28.0 297:17.0 300:19.0 301:23.0 302:33.0 308:19.0 314:23.0 315:28.0 316:27.0 317:23.0 320:12.0 326:58.0 327:578.0 328:196.0 329:37.0 330:26.0 332:12.0 333:13.0 334:18.0 338:25.0 342:81.0 345:34.0 349:14.0 350:20.0 353:12.0 354:22.0 357:18.0 362:14.0 368:31.0 386:16.0 391:13.0 407:14.0 441:17.0 450:14.0 452:17.0 453:22.0 454:29.0 457:18.0 460:24.0 465:21.0 469:16.0 471:13.0 473:24.0 474:19.0 477:22.0 478:24.0 479:26.0 483:21.0 486:27.0 488:15.0 490:22.0 494:18.0 495:24.0 497:23.0 499:17.0 500:16.0 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N guanosine 954962 324 1966 85:1543.0 86:695.0 87:960.0 88:305.0 89:2775.0 90:249.0 91:343.0 93:203.0 94:284.0 95:499.0 96:239.0 97:2078.0 98:737.0 99:4070.0 100:2326.0 101:4073.0 102:1037.0 103:34450.0 104:3406.0 105:1568.0 106:62.0 107:214.0 109:142.0 110:455.0 111:1465.0 112:454.0 113:1897.0 114:483.0 115:8354.0 116:2447.0 117:6988.0 118:924.0 119:1155.0 120:232.0 121:117.0 122:147.0 123:259.0 124:207.0 125:458.0 126:538.0 127:917.0 128:347.0 129:8734.0 130:1540.0 131:5420.0 132:1425.0 133:6822.0 134:1511.0 135:1021.0 136:292.0 137:132.0 138:600.0 139:302.0 140:531.0 141:1713.0 142:1027.0 143:3986.0 144:981.0 145:1559.0 146:2839.0 147:27792.0 148:4607.0 149:3282.0 150:543.0 151:415.0 152:307.0 153:1353.0 154:308.0 155:706.0 156:2088.0 157:3224.0 158:2370.0 159:678.0 160:408.0 161:224.0 162:222.0 163:409.0 164:248.0 165:886.0 166:3125.0 167:575.0 168:444.0 169:7379.0 170:1166.0 171:3233.0 172:586.0 173:871.0 174:546.0 175:362.0 176:163.0 177:359.0 178:193.0 179:571.0 180:716.0 181:329.0 182:440.0 183:244.0 184:236.0 185:98.0 186:101.0 187:305.0 188:221.0 189:1982.0 190:1372.0 191:1608.0 192:622.0 193:690.0 194:431.0 195:354.0 196:284.0 197:211.0 198:374.0 199:110.0 201:253.0 202:87.0 203:387.0 204:1826.0 205:986.0 206:945.0 207:1068.0 208:1030.0 209:430.0 210:407.0 211:136.0 212:78.0 213:59.0 214:21.0 215:525.0 216:169.0 217:10591.0 218:2542.0 219:1259.0 220:489.0 221:723.0 222:590.0 223:337.0 224:301.0 225:64.0 226:49.0 227:37.0 229:697.0 230:11215.0 231:3428.0 232:1503.0 233:315.0 234:380.0 235:110.0 236:239.0 237:303.0 238:841.0 239:312.0 240:159.0 241:64.0 242:24.0 243:8321.0 244:2037.0 245:25735.0 246:5652.0 247:2341.0 248:587.0 249:142.0 250:260.0 251:664.0 252:232.0 253:273.0 254:70.0 255:8.0 257:418.0 258:440.0 259:3621.0 260:888.0 261:351.0 262:262.0 263:172.0 264:3343.0 265:841.0 266:504.0 267:197.0 268:55.0 271:152.0 272:26.0 273:28.0 274:59.0 275:26.0 276:134.0 277:167.0 278:965.0 279:784.0 280:16955.0 281:4530.0 282:1983.0 283:512.0 284:24.0 285:11.0 286:24.0 287:5.0 288:79.0 290:77.0 291:115.0 292:272.0 293:296.0 294:2118.0 295:4048.0 296:5363.0 297:1547.0 298:410.0 299:331.0 300:40.0 301:59.0 302:58.0 304:91.0 305:103.0 306:271.0 307:61.0 308:924.0 309:397.0 310:93.0 311:34.0 313:66.0 314:43.0 316:60.0 317:37.0 318:106.0 319:241.0 320:467.0 321:212.0 322:254.0 323:388.0 324:26146.0 325:7164.0 326:2744.0 327:594.0 328:158.0 329:17.0 330:26.0 331:85.0 332:68.0 333:126.0 334:50.0 335:46.0 336:207.0 337:85.0 338:114.0 339:26.0 340:20.0 341:119.0 342:70.0 344:24.0 345:32.0 346:14.0 347:28.0 348:694.0 349:228.0 350:187.0 351:97.0 352:1658.0 353:655.0 354:394.0 355:227.0 356:19.0 357:23.0 358:32.0 359:13.0 360:60.0 361:766.0 362:290.0 363:78.0 364:55.0 365:10.0 366:370.0 367:580.0 368:5554.0 369:2081.0 370:949.0 371:149.0 372:46.0 374:17.0 375:25.0 376:16.0 378:54.0 379:7.0 380:59.0 381:9.0 382:36.0 383:90.0 384:12.0 385:11.0 391:56.0 392:63.0 393:68.0 394:1375.0 395:505.0 396:369.0 397:77.0 401:83.0 404:26.0 406:34.0 407:8.0 408:140.0 409:289.0 410:2972.0 411:1154.0 412:488.0 413:73.0 414:8.0 415:113.0 422:502.0 423:234.0 424:151.0 425:540.0 426:224.0 427:53.0 429:17.0 431:28.0 434:38.0 435:16.0 436:22.0 437:15.0 438:19.0 440:5.0 446:31.0 448:84.0 450:33.0 451:15.0 455:10.0 463:43.0 464:86.0 465:64.0 468:21.0 469:2.0 475:55.0 476:12.0 480:21.0 482:144.0 483:82.0 484:38.0 485:6.0 488:23.0 490:28.0 495:9.0 496:10.0 497:6.0 6802 C00387 NYHBQMYGNKIUIF-UUOKFMHZSA-N guanine 744307 352 2519 85:485.0 86:288.0 87:42.0 89:317.0 95:86.0 98:175.0 99:1474.0 100:782.0 101:980.0 102:75.0 103:1581.0 104:106.0 105:14.0 110:49.0 111:272.0 112:15.0 113:289.0 114:183.0 115:231.0 116:930.0 117:753.0 118:116.0 119:40.0 122:16.0 124:27.0 125:94.0 126:14.0 127:102.0 128:117.0 129:1922.0 130:538.0 131:1046.0 132:378.0 133:1248.0 135:247.0 137:42.0 138:19.0 139:86.0 140:23.0 141:220.0 142:118.0 143:248.0 144:113.0 147:4446.0 148:756.0 149:176.0 150:97.0 151:97.0 152:90.0 153:92.0 154:46.0 155:352.0 157:444.0 158:525.0 159:73.0 160:58.0 163:35.0 165:70.0 166:233.0 167:87.0 168:135.0 169:322.0 170:81.0 171:822.0 172:106.0 173:198.0 175:11.0 177:30.0 178:8.0 180:330.0 181:146.0 182:37.0 183:59.0 186:24.0 187:16.0 188:10.0 189:171.0 190:207.0 191:269.0 192:54.0 193:89.0 194:20.0 195:13.0 196:7.0 197:139.0 198:137.0 201:15.0 202:23.0 203:165.0 204:369.0 205:188.0 206:107.0 208:55.0 209:51.0 211:438.0 212:62.0 213:6.0 214:24.0 217:1578.0 218:415.0 219:230.0 221:68.0 223:36.0 225:108.0 226:21.0 227:58.0 229:9.0 230:74.0 233:2.0 237:118.0 238:518.0 239:83.0 240:86.0 243:96.0 244:45.0 245:29.0 246:75.0 247:59.0 248:6.0 251:34.0 253:46.0 261:1.0 262:224.0 263:42.0 264:699.0 265:158.0 266:18.0 267:52.0 269:69.0 277:24.0 278:199.0 279:133.0 280:357.0 281:124.0 282:58.0 283:52.0 284:164.0 285:29.0 293:127.0 294:147.0 295:61.0 299:1311.0 300:316.0 301:137.0 305:39.0 307:10.0 309:40.0 314:153.0 315:528.0 316:182.0 317:116.0 320:26.0 322:33.0 323:28.0 326:4.0 336:140.0 338:6.0 339:13.0 347:19.0 350:70.0 351:141.0 352:5273.0 353:1927.0 354:731.0 355:133.0 356:73.0 357:402.0 358:114.0 359:13.0 360:9.0 364:14.0 366:85.0 367:1133.0 368:481.0 369:181.0 370:150.0 371:31.0 387:420.0 388:153.0 389:92.0 390:24.0 404:6.0 419:2.0 423:10.0 448:9.0 450:43.0 468:1.0 470:5.0 472:8.0 473:14.0 482:14.0 493:2.0 764 C00242 UYTPUPDQBNUYGX-UHFFFAOYSA-N glycyl-proline 691662 174 66282 86:110410.0 87:18469.0 88:5410.0 89:305.0 90:1180.0 92:179.0 94:904.0 96:3134.0 97:1552.0 98:8378.0 99:3530.0 100:58649.0 101:13921.0 102:20729.0 103:27199.0 104:2954.0 105:2138.0 106:253.0 108:417.0 109:4375.0 110:4363.0 111:2428.0 112:4354.0 113:786.0 114:12608.0 115:9291.0 117:36584.0 118:4942.0 119:5447.0 120:1680.0 121:108.0 123:274.0 124:1428.0 125:1183.0 126:3900.0 127:636.0 128:7596.0 129:9777.0 130:22767.0 131:11740.0 132:7110.0 133:16122.0 134:2728.0 135:2110.0 136:722.0 137:1195.0 138:1535.0 139:627.0 140:2292.0 142:11330.0 144:18223.0 145:7907.0 146:5458.0 147:21775.0 148:5208.0 149:1407.0 150:1161.0 151:852.0 152:129.0 153:1290.0 154:4698.0 156:7696.0 157:8875.0 158:151011.0 159:52350.0 160:19992.0 161:5426.0 162:1269.0 163:431.0 164:145.0 165:1017.0 166:792.0 167:971.0 168:2224.0 169:31.0 170:5887.0 171:2984.0 172:11473.0 173:2768.0 174:323459.0 175:80131.0 176:30849.0 177:7355.0 178:873.0 180:607.0 181:3060.0 182:2041.0 183:13068.0 184:9812.0 185:4226.0 186:3047.0 187:4036.0 188:5417.0 189:379.0 190:580.0 192:328.0 193:1103.0 194:1534.0 195:1337.0 196:875.0 197:1324.0 198:1181.0 199:682.0 200:4564.0 201:4987.0 202:5561.0 203:2946.0 208:123.0 209:3712.0 210:835.0 211:1146.0 212:618.0 213:546.0 214:998.0 215:884.0 216:1188.0 222:723.0 223:256.0 224:574.0 225:1188.0 226:9281.0 227:6527.0 228:2698.0 229:1154.0 230:254.0 235:48.0 236:270.0 237:731.0 238:480.0 239:1722.0 240:1019.0 241:954.0 242:520.0 246:297.0 247:3727.0 251:253.0 252:614.0 253:3352.0 254:1584.0 255:6412.0 256:3923.0 257:2770.0 258:2264.0 259:627.0 260:935.0 261:257.0 262:1364.0 264:424.0 265:627.0 266:821.0 267:1447.0 268:1472.0 269:2038.0 270:1259.0 271:783.0 272:3247.0 273:848.0 274:1055.0 275:360.0 276:910.0 277:478.0 280:614.0 281:11030.0 282:7419.0 283:5147.0 284:2212.0 285:4254.0 286:2691.0 287:1306.0 288:678.0 289:535.0 290:396.0 292:6282.0 293:1549.0 294:1994.0 295:532.0 296:2312.0 297:13447.0 298:7162.0 299:2692.0 300:929.0 301:1343.0 302:580.0 303:555.0 304:363.0 308:3909.0 309:2461.0 310:2592.0 311:3198.0 312:1681.0 313:297.0 314:289.0 315:324.0 316:586.0 317:124.0 323:471.0 324:920.0 325:778.0 326:699.0 327:56.0 328:63.0 330:264.0 331:587.0 333:90.0 334:53.0 335:162.0 338:221.0 341:153.0 342:262.0 343:604.0 344:348.0 347:60.0 348:410.0 349:232.0 350:109.0 356:146.0 357:944.0 358:350.0 366:326.0 371:347.0 372:2054.0 373:50905.0 374:22392.0 375:10682.0 376:2921.0 377:706.0 378:144.0 379:50.0 380:20.0 381:286.0 382:1184.0 383:737.0 384:337.0 385:46.0 388:24.0 391:1252.0 392:1112.0 393:549.0 394:101.0 395:168.0 396:22.0 397:46.0 398:968.0 399:1031.0 400:3045.0 401:2105.0 402:1044.0 403:275.0 404:434.0 405:503.0 406:231.0 407:56.0 408:6.0 412:154.0 413:2480.0 414:2209.0 415:577.0 416:167.0 417:133.0 418:62.0 421:926.0 422:295.0 423:139.0 427:3.0 433:771.0 434:482.0 435:182.0 436:67.0 437:27.0 447:8.0 448:31.0 460:1.0 470:11.0 472:7.0 474:9.0 483:7.0 485:15.0 488:8.0 499:2.0 3013625 KZNQNBZMBZJQJO-YFKPBYRVSA-N glycolic acid 227636 177 1971 86:321.0 87:877.0 88:2215.0 89:1177.0 90:166.0 92:46.0 95:690.0 98:47.0 99:43.0 100:1.0 101:491.0 102:395.0 103:3236.0 104:445.0 105:759.0 106:5.0 107:431.0 110:197.0 113:123.0 114:1.0 115:778.0 116:235.0 117:2708.0 118:351.0 119:694.0 120:123.0 121:18.0 124:3.0 131:2476.0 132:305.0 133:6921.0 134:1259.0 135:297.0 144:1.0 146:382.0 147:57199.0 148:9255.0 149:5731.0 150:464.0 151:221.0 161:3331.0 162:563.0 163:245.0 164:13.0 174:12.0 175:25.0 176:44.0 177:9136.0 178:1499.0 179:744.0 180:12.0 184:100.0 186:21.0 189:5.0 190:199.0 205:5249.0 206:917.0 207:412.0 223:9.0 228:19.0 251:6.0 274:3.0 276:1.0 283:39.0 294:4.0 301:1.0 315:15.0 316:4.0 323:2.0 327:18.0 341:6.0 363:8.0 368:9.0 374:4.0 377:48.0 384:16.0 387:25.0 411:32.0 422:1.0 432:11.0 435:46.0 443:1.0 444:22.0 445:1.0 452:40.0 458:13.0 471:1.0 472:19.0 479:4.0 481:29.0 488:23.0 492:29.0 757 C00160 AEMRFAOFKBGASW-UHFFFAOYSA-N glycine 368707 248 6 85:2882.0 86:87494.0 87:10917.0 88:4018.0 89:822.0 92:65.0 93:42.0 94:27.0 95:426.0 96:50.0 97:67.0 99:1489.0 100:53029.0 101:10140.0 102:5892.0 103:928.0 105:1276.0 110:146.0 113:1787.0 114:44.0 115:2820.0 116:1864.0 117:12472.0 118:47.0 119:3422.0 122:40.0 123:85.0 125:63.0 129:156.0 130:9640.0 131:7466.0 132:862.0 133:31722.0 134:5661.0 135:2633.0 144:2949.0 145:349.0 146:1208.0 147:26782.0 148:8179.0 149:5445.0 158:2433.0 159:1298.0 160:2359.0 161:551.0 162:205.0 163:69.0 171:65.0 172:1683.0 174:152336.0 175:28023.0 176:12302.0 177:361.0 178:255.0 187:150.0 188:2043.0 190:449.0 191:115.0 200:60.0 202:783.0 203:236.0 204:837.0 205:85.0 218:58.0 246:286.0 248:21677.0 249:5746.0 250:2638.0 251:499.0 253:40.0 254:32.0 258:17.0 263:51.0 267:29.0 268:34.0 276:4493.0 277:408.0 278:257.0 288:36.0 292:28.0 299:12.0 304:15.0 305:20.0 318:38.0 322:24.0 326:35.0 334:37.0 341:26.0 344:23.0 345:20.0 346:12.0 356:14.0 381:30.0 417:22.0 433:16.0 440:27.0 454:22.0 458:43.0 459:16.0 461:27.0 750 C00037 DHMQDGOQFOQNFH-UHFFFAOYSA-N glycerol-alpha-phosphate 590747 357 1687 85:750.0 87:846.0 88:468.0 89:1193.0 90:82.0 91:168.0 92:114.0 93:127.0 94:26.0 95:116.0 97:212.0 98:232.0 99:483.0 101:13348.0 102:1461.0 103:9463.0 104:991.0 105:689.0 106:35.0 107:239.0 108:36.0 109:51.0 111:385.0 113:2220.0 114:284.0 115:2195.0 116:2414.0 117:2066.0 118:407.0 119:755.0 120:59.0 121:349.0 122:90.0 123:101.0 125:30.0 127:73.0 129:6764.0 130:1365.0 131:6671.0 132:512.0 133:8224.0 134:1367.0 135:2622.0 136:210.0 137:734.0 138:89.0 139:7.0 141:48.0 143:79.0 145:207.0 147:13466.0 148:1827.0 149:1914.0 150:411.0 151:828.0 152:115.0 153:225.0 154:44.0 155:238.0 156:30.0 157:42.0 158:46.0 159:125.0 160:8.0 161:19.0 162:61.0 163:637.0 164:103.0 165:326.0 166:39.0 167:230.0 168:40.0 169:94.0 170:4.0 171:62.0 175:211.0 176:90.0 177:289.0 178:57.0 179:257.0 180:82.0 181:999.0 182:194.0 183:566.0 184:207.0 189:460.0 190:52.0 191:1442.0 192:315.0 193:1121.0 194:231.0 195:1137.0 196:145.0 197:518.0 199:126.0 201:3.0 202:123.0 203:1065.0 204:682.0 205:689.0 206:138.0 207:3057.0 208:603.0 209:466.0 210:145.0 211:6976.0 212:1053.0 213:701.0 216:20.0 217:432.0 218:1720.0 219:752.0 220:1206.0 221:317.0 222:39.0 224:46.0 225:1468.0 226:607.0 227:1441.0 228:299.0 229:116.0 230:11.0 231:42.0 236:43.0 237:70.0 239:44.0 240:27.0 241:1405.0 242:394.0 243:989.0 244:164.0 245:21.0 246:2.0 248:6.0 249:4.0 250:7.0 251:23.0 252:13.0 253:316.0 254:97.0 255:193.0 256:1782.0 257:228.0 258:143.0 260:22.0 263:17.0 269:309.0 270:47.0 271:11.0 272:490.0 273:59.0 274:22.0 275:22.0 276:4.0 279:1.0 280:12.0 283:423.0 284:131.0 285:1338.0 286:322.0 287:111.0 288:8.0 289:13.0 290:46.0 291:45.0 292:27.0 293:35.0 296:3.0 297:1.0 298:420.0 299:15339.0 300:4161.0 301:2204.0 302:411.0 303:61.0 304:32.0 306:6.0 307:52.0 308:24.0 311:16.0 312:16.0 313:189.0 314:697.0 315:3487.0 316:968.0 317:491.0 318:65.0 319:67.0 327:135.0 328:686.0 329:242.0 330:93.0 331:47.0 332:17.0 337:1.0 338:101.0 341:1109.0 342:424.0 343:246.0 344:53.0 345:24.0 346:36.0 347:11.0 349:43.0 350:21.0 352:26.0 353:9.0 354:1.0 355:12.0 356:210.0 357:9048.0 358:2684.0 359:1369.0 360:281.0 361:84.0 362:307.0 363:42.0 364:51.0 366:36.0 369:22.0 370:1340.0 371:371.0 372:242.0 373:738.0 374:219.0 375:92.0 376:38.0 377:16.0 378:31.0 379:3.0 386:27.0 387:892.0 388:329.0 389:449.0 390:134.0 391:73.0 392:6.0 400:2.0 401:18.0 408:52.0 410:36.0 415:60.0 417:8.0 419:13.0 422:7.0 424:2.0 426:25.0 431:40.0 444:24.0 445:1230.0 446:455.0 447:210.0 448:62.0 449:17.0 450:2.0 456:3.0 467:4.0 484:27.0 487:37.0 490:1.0 495:14.0 499:5.0 754 C03189 AWUCVROLDVIAJX-UHFFFAOYSA-N glycerol-3-galactoside 800205 204 100875 85:119.0 86:50.0 88:92.0 89:704.0 90:63.0 97:170.0 99:209.0 101:1588.0 102:180.0 103:7466.0 104:638.0 105:274.0 113:140.0 114:16.0 115:228.0 116:505.0 117:2068.0 118:19.0 119:111.0 129:3086.0 130:248.0 131:1536.0 132:221.0 133:1744.0 135:112.0 136:31.0 141:23.0 143:419.0 144:45.0 147:6254.0 148:466.0 149:464.0 150:25.0 158:13.0 159:168.0 169:405.0 172:18.0 175:156.0 189:502.0 190:237.0 191:1005.0 192:114.0 193:51.0 199:32.0 203:276.0 204:12834.0 205:2295.0 206:1051.0 207:226.0 210:26.0 211:18.0 215:29.0 217:2304.0 218:608.0 219:433.0 220:66.0 222:44.0 231:179.0 232:11.0 234:25.0 241:33.0 242:53.0 243:183.0 257:79.0 265:43.0 271:64.0 277:37.0 294:50.0 305:137.0 306:14.0 308:57.0 309:18.0 313:22.0 317:15.0 322:58.0 325:7.0 332:41.0 333:71.0 335:52.0 337:433.0 338:151.0 339:62.0 345:9.0 346:14.0 347:23.0 351:56.0 353:42.0 360:38.0 361:212.0 362:89.0 363:59.0 364:10.0 365:9.0 378:42.0 420:28.0 443:12.0 479:10.0 481:38.0 484:22.0 494:24.0 16048618 C05401 NHJUPBDCSOGIKX-NTXXKDEISA-N glycerol 344466 205 30 85:1069.0 86:1979.0 87:2157.0 88:1086.0 89:5466.0 90:494.0 91:283.0 94:134.0 97:170.0 99:483.0 100:547.0 101:7688.0 102:1229.0 103:30772.0 104:2994.0 105:1697.0 106:143.0 108:135.0 109:140.0 111:130.0 112:89.0 113:993.0 114:232.0 115:2539.0 116:2329.0 117:35562.0 118:3659.0 119:3831.0 120:444.0 121:441.0 122:107.0 123:185.0 124:113.0 128:225.0 129:5116.0 130:612.0 131:6207.0 132:1094.0 133:25238.0 134:3729.0 135:2380.0 136:427.0 139:148.0 143:244.0 146:99.0 147:56187.0 148:9192.0 149:6633.0 150:722.0 152:125.0 153:108.0 154:82.0 155:38.0 157:61.0 159:389.0 161:182.0 162:155.0 163:742.0 164:142.0 167:218.0 169:149.0 170:124.0 172:83.0 173:244.0 174:3454.0 175:3869.0 176:705.0 177:2097.0 178:209.0 179:212.0 180:52.0 182:221.0 185:175.0 186:146.0 187:33.0 188:143.0 189:384.0 190:167.0 191:2078.0 192:449.0 196:57.0 198:79.0 199:86.0 200:53.0 203:1850.0 204:2494.0 205:18669.0 206:3433.0 207:1121.0 209:158.0 215:40.0 217:803.0 218:5122.0 219:1032.0 220:397.0 221:185.0 232:51.0 234:25.0 237:49.0 246:9.0 247:26.0 252:59.0 257:68.0 260:59.0 263:56.0 268:27.0 282:48.0 293:320.0 294:88.0 297:40.0 298:193.0 302:296.0 306:55.0 307:52.0 308:45.0 317:86.0 319:41.0 320:37.0 322:37.0 323:32.0 324:32.0 329:28.0 330:8.0 331:23.0 332:27.0 334:31.0 335:25.0 336:33.0 343:23.0 344:15.0 348:42.0 355:27.0 357:46.0 363:26.0 365:29.0 368:41.0 370:42.0 376:9.0 377:33.0 378:28.0 379:19.0 380:43.0 381:23.0 382:27.0 384:25.0 385:41.0 387:14.0 388:32.0 390:20.0 393:42.0 395:30.0 396:32.0 397:33.0 398:12.0 399:32.0 402:25.0 410:13.0 424:25.0 429:12.0 431:45.0 440:18.0 442:24.0 444:23.0 446:7.0 447:27.0 449:16.0 451:13.0 454:23.0 469:24.0 470:8.0 471:27.0 472:27.0 473:15.0 474:23.0 480:12.0 483:20.0 485:21.0 490:35.0 491:25.0 492:31.0 494:33.0 496:34.0 497:11.0 499:40.0 500:25.0 753 C00116 PEDCQBHIVMGVHV-UHFFFAOYSA-N glyceric acid 377495 189 48 87:199.0 89:698.0 90:111.0 93:56.0 98:33.0 99:176.0 100:63.0 101:1315.0 102:3672.0 103:4054.0 104:371.0 105:293.0 106:106.0 107:60.0 108:48.0 113:36.0 114:94.0 115:261.0 116:366.0 117:2480.0 119:409.0 122:34.0 130:941.0 131:1036.0 133:4658.0 135:416.0 142:23.0 147:8908.0 148:1388.0 149:813.0 157:22.0 158:22.0 159:33.0 161:42.0 162:30.0 163:86.0 166:42.0 175:382.0 176:31.0 177:220.0 189:3993.0 190:816.0 191:384.0 200:21.0 204:145.0 205:651.0 206:186.0 207:46.0 208:59.0 211:24.0 217:219.0 218:46.0 219:121.0 220:23.0 221:61.0 222:50.0 237:34.0 243:25.0 245:26.0 261:32.0 264:27.0 270:30.0 273:47.0 284:30.0 285:37.0 292:1142.0 293:273.0 294:107.0 305:33.0 307:198.0 308:34.0 310:45.0 312:36.0 313:47.0 315:36.0 316:51.0 317:52.0 322:29.0 323:52.0 324:63.0 325:50.0 329:36.0 332:14.0 344:46.0 345:20.0 359:28.0 363:19.0 364:40.0 373:28.0 404:21.0 418:24.0 428:15.0 439:37.0 443:47.0 447:30.0 448:29.0 456:41.0 460:25.0 463:14.0 466:8.0 472:46.0 477:16.0 478:39.0 480:38.0 482:35.0 439194 C00258 RBNPOMFGQQGHHO-UWTATZPHSA-N glutaric acid 421596 261 16952 85:4857.0 86:408.0 87:632.0 88:1429.0 89:752.0 92:72.0 93:162.0 94:11.0 95:581.0 97:15164.0 98:1176.0 99:2227.0 101:4169.0 102:981.0 103:27.0 106:67.0 107:367.0 110:432.0 111:140.0 113:709.0 114:83.0 115:2230.0 116:9480.0 117:5385.0 118:622.0 119:88.0 123:1269.0 124:368.0 126:294.0 127:328.0 128:231.0 129:14698.0 130:6115.0 131:3690.0 132:878.0 133:5237.0 138:106.0 140:284.0 141:16.0 142:59.0 143:866.0 144:129.0 145:1316.0 146:54.0 147:101389.0 148:14297.0 149:12632.0 150:1652.0 151:498.0 152:14.0 155:1021.0 156:2761.0 157:300.0 158:17490.0 159:4197.0 160:949.0 161:18.0 162:630.0 168:140.0 170:81.0 171:624.0 172:124.0 173:5.0 175:13.0 177:8.0 178:7.0 183:584.0 184:122.0 186:5221.0 187:2061.0 188:206.0 189:1542.0 190:295.0 198:5.0 200:21.0 201:182.0 202:6.0 203:4529.0 204:4154.0 205:639.0 206:19.0 215:2.0 216:20.0 217:42.0 219:83.0 220:32.0 221:46.0 222:6.0 225:8.0 230:508.0 231:26.0 233:4724.0 234:1063.0 235:404.0 236:28.0 239:2.0 241:61.0 243:57.0 244:158.0 245:309.0 254:3.0 258:1710.0 259:250.0 260:105.0 261:11317.0 262:2578.0 263:1015.0 264:116.0 273:337.0 276:16.0 277:5.0 291:5.0 292:46.0 293:15.0 294:1.0 323:2.0 342:19.0 386:1.0 743 C00489 JFCQEDHGNNZCLN-UHFFFAOYSA-N glutamine 600315 156 18 85:588.0 86:773.0 87:527.0 88:297.0 89:472.0 90:276.0 91:144.0 92:65.0 93:78.0 94:61.0 95:137.0 96:185.0 97:201.0 98:705.0 99:418.0 100:4218.0 101:1051.0 102:801.0 104:146.0 105:125.0 107:73.0 110:227.0 111:76.0 112:1090.0 113:753.0 114:2855.0 115:2580.0 116:2463.0 117:1187.0 118:279.0 119:308.0 122:34.0 124:65.0 125:100.0 126:1306.0 128:4527.0 129:1216.0 130:1701.0 131:3856.0 132:1540.0 133:2992.0 134:655.0 135:215.0 136:26.0 139:3235.0 140:1116.0 141:410.0 142:1009.0 143:245.0 144:331.0 145:1747.0 146:257.0 147:9430.0 148:1993.0 149:1681.0 150:185.0 151:69.0 152:27.0 153:67.0 154:260.0 155:14394.0 156:43220.0 157:6313.0 158:1912.0 159:272.0 160:138.0 161:51.0 162:66.0 166:44.0 167:195.0 169:63.0 171:69.0 172:337.0 173:232.0 174:201.0 176:34.0 177:50.0 181:33.0 182:15.0 183:40.0 186:56.0 187:9.0 188:718.0 189:187.0 190:105.0 191:76.0 193:70.0 195:43.0 198:53.0 199:61.0 200:144.0 201:61.0 202:143.0 203:2487.0 204:663.0 205:265.0 207:36.0 208:28.0 209:34.0 210:14.0 211:80.0 213:189.0 214:143.0 215:102.0 216:364.0 217:226.0 218:826.0 219:310.0 220:115.0 221:221.0 222:68.0 227:413.0 228:98.0 229:1162.0 230:578.0 231:180.0 232:403.0 233:34.0 234:56.0 238:18.0 240:77.0 241:83.0 243:88.0 244:176.0 245:3569.0 246:718.0 247:273.0 248:58.0 249:40.0 250:54.0 257:296.0 258:134.0 259:83.0 260:22.0 262:21.0 263:12.0 265:34.0 266:39.0 270:17.0 272:175.0 273:318.0 274:109.0 275:87.0 276:71.0 277:36.0 283:37.0 287:19.0 291:57.0 293:48.0 296:24.0 300:23.0 301:325.0 302:104.0 304:15.0 305:13.0 308:10.0 310:34.0 313:14.0 315:34.0 317:19.0 319:37.0 322:31.0 323:21.0 331:50.0 332:44.0 333:42.0 335:28.0 337:25.0 338:23.0 339:40.0 343:20.0 344:64.0 347:497.0 348:145.0 349:93.0 361:29.0 362:151.0 363:83.0 365:13.0 366:13.0 367:18.0 368:25.0 369:31.0 376:43.0 384:19.0 385:19.0 402:20.0 404:19.0 406:22.0 407:15.0 410:28.0 428:43.0 444:15.0 454:23.0 464:17.0 477:23.0 478:15.0 483:17.0 484:21.0 485:26.0 494:15.0 500:15.0 5961 C00064 ZDXPYRJPNDTMRX-VKHMYHEASA-N glutamic acid 529100 246 28 85:1143.0 86:983.0 87:725.0 88:453.0 89:313.0 90:36.0 91:51.0 95:189.0 96:269.0 97:224.0 98:467.0 99:626.0 100:5243.0 101:1252.0 102:493.0 103:1043.0 104:79.0 105:259.0 108:335.0 109:58.0 110:448.0 111:44.0 112:737.0 113:669.0 114:1398.0 115:911.0 116:669.0 117:712.0 118:217.0 119:303.0 120:26.0 122:179.0 123:41.0 125:90.0 126:202.0 127:190.0 128:17149.0 129:3445.0 130:1476.0 131:1330.0 132:969.0 133:3394.0 134:466.0 135:117.0 139:66.0 140:2017.0 141:344.0 142:289.0 143:479.0 144:208.0 145:181.0 146:73.0 147:12395.0 148:1869.0 149:2656.0 150:257.0 151:102.0 152:182.0 153:58.0 154:124.0 155:158.0 156:9249.0 157:1356.0 158:1273.0 159:344.0 160:91.0 161:30.0 163:60.0 164:48.0 165:46.0 168:93.0 170:90.0 172:163.0 173:126.0 174:375.0 175:16.0 176:12.0 177:67.0 179:59.0 180:166.0 184:7.0 185:48.0 186:82.0 188:139.0 189:92.0 190:42.0 191:50.0 192:24.0 195:102.0 196:48.0 197:42.0 199:41.0 200:39.0 202:206.0 203:133.0 204:691.0 205:186.0 206:69.0 214:316.0 216:158.0 218:917.0 219:152.0 220:106.0 221:127.0 228:111.0 229:56.0 230:3305.0 231:516.0 232:210.0 234:35.0 241:24.0 242:12.0 245:258.0 246:17742.0 247:3507.0 248:1253.0 249:165.0 254:76.0 258:309.0 259:1.0 274:179.0 276:36.0 279:16.0 285:15.0 289:9.0 294:13.0 299:51.0 302:15.0 304:18.0 307:61.0 320:6.0 321:42.0 324:8.0 332:17.0 348:537.0 349:201.0 350:27.0 363:189.0 365:57.0 380:18.0 392:22.0 402:24.0 403:14.0 405:16.0 447:18.0 468:17.0 489:19.0 491:13.0 33032 C00025 WHUUTDBJXJRKMK-VKHMYHEASA-N glucose-1-phosphate 594647 217 3167 85:385.0 86:98.0 87:248.0 88:286.0 89:468.0 90:224.0 92:20.0 95:218.0 99:284.0 101:1180.0 103:1916.0 104:47.0 107:220.0 109:96.0 110:193.0 111:260.0 112:20.0 113:386.0 114:41.0 115:209.0 116:863.0 117:2309.0 118:189.0 119:243.0 125:12.0 126:151.0 128:127.0 129:1571.0 130:306.0 131:508.0 132:123.0 133:2331.0 134:352.0 135:130.0 136:1.0 139:40.0 140:858.0 141:105.0 142:138.0 143:915.0 144:125.0 145:156.0 147:8229.0 148:1243.0 149:964.0 150:76.0 151:107.0 153:55.0 155:220.0 156:22.0 157:187.0 159:40.0 160:8.0 161:143.0 163:152.0 169:760.0 170:84.0 171:30.0 177:78.0 182:7.0 183:39.0 184:231.0 185:109.0 186:40.0 189:73.0 191:1095.0 192:147.0 193:12.0 194:17.0 197:36.0 203:360.0 204:41.0 205:58.0 207:14.0 215:105.0 216:33.0 217:21439.0 218:4677.0 219:1754.0 220:265.0 221:48.0 222:7.0 223:8.0 227:47.0 229:79.0 230:32.0 231:105.0 232:1782.0 233:379.0 234:124.0 235:16.0 239:11.0 243:228.0 244:42.0 245:147.0 246:14.0 247:15.0 255:62.0 257:552.0 258:57.0 270:6.0 271:28.0 274:7.0 284:7.0 291:2.0 305:458.0 306:42.0 307:23.0 317:60.0 318:39.0 319:14.0 331:42.0 332:40.0 347:9.0 362:1.0 391:1.0 414:7.0 447:3.0 450:226.0 451:156.0 452:22.0 453:5.0 484:1.0 494:11.0 65533 C00103 HXXFSFRBOHSIMQ-VFUOTHLCSA-N glucose 650867 319 5 85:8086.0 86:11427.0 87:11651.0 88:7928.0 89:100314.0 90:8478.0 91:4620.0 92:397.0 93:206.0 94:821.0 95:652.0 96:898.0 97:3635.0 98:2475.0 99:9503.0 100:22000.0 101:34521.0 102:17924.0 103:194583.0 104:19618.0 105:50627.0 106:5040.0 107:1934.0 108:375.0 109:525.0 110:1483.0 111:3999.0 112:3200.0 113:7268.0 114:21434.0 115:15337.0 116:11291.0 117:146841.0 118:15191.0 119:15558.0 120:1398.0 121:846.0 122:223.0 123:114.0 124:382.0 125:855.0 126:2979.0 127:5981.0 128:6375.0 129:159047.0 130:31010.0 131:45433.0 132:8024.0 133:99544.0 134:14178.0 135:8396.0 136:631.0 137:386.0 138:656.0 139:629.0 140:1158.0 141:2806.0 142:7020.0 143:21516.0 144:3572.0 145:9725.0 146:2185.0 147:430683.0 148:68523.0 149:42071.0 150:4467.0 151:1946.0 152:975.0 153:618.0 154:1081.0 155:1364.0 156:1805.0 157:95245.0 158:18131.0 159:7486.0 160:197870.0 161:33042.0 162:9309.0 163:11959.0 164:1731.0 165:806.0 166:399.0 167:338.0 168:1632.0 169:2904.0 170:1769.0 171:1022.0 172:4095.0 173:4906.0 174:2259.0 175:6023.0 176:1360.0 177:5326.0 178:1094.0 179:805.0 180:915.0 181:566.0 182:779.0 183:312.0 184:603.0 185:952.0 186:3212.0 187:1452.0 188:1277.0 189:36728.0 190:10773.0 191:18184.0 192:3252.0 193:1777.0 194:323.0 195:259.0 196:831.0 197:376.0 198:843.0 199:390.0 200:1555.0 201:8115.0 202:2585.0 203:5739.0 204:35374.0 205:198553.0 206:39805.0 207:21339.0 208:2833.0 209:680.0 210:3080.0 211:570.0 212:581.0 213:303.0 214:1267.0 215:3098.0 216:9866.0 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421:107.0 422:245.0 423:1820.0 424:1016.0 425:542.0 426:193.0 427:64.0 434:31.0 435:77.0 436:67.0 437:8.0 438:34.0 445:21.0 446:44.0 447:64.0 448:11.0 449:15.0 450:75.0 451:53.0 452:30.0 457:6.0 460:16.0 463:13.0 466:40.0 468:11.0 471:10.0 477:16.0 478:188.0 479:97.0 480:37.0 484:9.0 441476 C08348 AEMOLEFTQBMNLQ-DTEWXJGMSA-N galactose 648756 319 16668 85:620.0 86:2348.0 87:2074.0 88:1466.0 89:22824.0 90:1966.0 91:898.0 97:640.0 99:1455.0 100:3867.0 101:6075.0 102:3366.0 103:44973.0 104:4301.0 105:11826.0 106:888.0 107:318.0 110:106.0 111:644.0 112:551.0 113:1365.0 114:3837.0 115:2232.0 116:2050.0 117:35884.0 118:3511.0 119:3431.0 120:215.0 121:47.0 123:25.0 124:36.0 125:81.0 126:497.0 127:465.0 128:1073.0 129:39974.0 130:6567.0 131:10141.0 132:1432.0 133:22622.0 134:2726.0 135:1434.0 136:78.0 138:88.0 139:65.0 140:225.0 141:491.0 142:1414.0 143:4687.0 144:733.0 145:2246.0 147:94048.0 148:14524.0 149:8165.0 150:679.0 151:394.0 153:98.0 154:183.0 155:219.0 156:116.0 157:25759.0 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358:6.0 361:2.0 362:11.0 365:9.0 366:4.0 368:3.0 369:3.0 370:1.0 372:7.0 373:6.0 375:8.0 376:4.0 377:3.0 378:8.0 379:2.0 380:11.0 382:2.0 383:1.0 385:3.0 386:1.0 387:1.0 388:2.0 392:8.0 393:1.0 395:2.0 398:2.0 399:3.0 400:7.0 401:1.0 402:4.0 403:5.0 404:2.0 405:9.0 406:5.0 407:12.0 408:3.0 409:4.0 410:4.0 412:3.0 413:4.0 416:3.0 417:1.0 419:2.0 420:5.0 421:14.0 422:2.0 423:1.0 424:10.0 425:2.0 426:6.0 428:1.0 431:9.0 432:7.0 434:8.0 436:2.0 437:4.0 438:3.0 439:8.0 440:11.0 441:3.0 442:3.0 443:1.0 444:2.0 446:2.0 448:10.0 449:5.0 450:1.0 452:5.0 454:5.0 455:8.0 456:6.0 457:2.0 459:9.0 460:1.0 461:2.0 464:8.0 465:3.0 466:2.0 468:1.0 469:10.0 470:6.0 471:13.0 472:2.0 473:1.0 474:7.0 475:3.0 476:5.0 477:3.0 478:6.0 480:8.0 481:7.0 482:12.0 483:3.0 484:3.0 487:11.0 488:2.0 489:2.0 490:3.0 491:16.0 495:1.0 497:1.0 498:4.0 500:7.0 444972 C00122 VZCYOOQTPOCHFL-OWOJBTEDSA-N fucose 578299 160 3009 85:191.0 89:328.0 91:5.0 98:6.0 100:250.0 101:182.0 103:132.0 105:64.0 107:33.0 117:5349.0 118:423.0 119:197.0 127:28.0 129:429.0 130:344.0 131:248.0 133:363.0 134:138.0 143:112.0 147:658.0 148:60.0 159:12.0 160:926.0 161:309.0 162:4.0 171:31.0 174:36.0 189:39.0 191:27.0 204:79.0 205:9.0 206:19.0 217:28.0 219:124.0 223:10.0 231:37.0 233:151.0 235:13.0 277:238.0 278:54.0 293:13.0 299:12.0 321:80.0 332:5.0 342:6.0 356:8.0 365:2.0 459:5.0 468:1.0 475:10.0 439650 C02095 SHZGCJCMOBCMKK-FPRJBGLDSA-N fructose 641863 307 50366 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 439709 C02336 RFSUNEUAIZKAJO-ARQDHWQXSA-N ferulic acid 732779 338 14814 85:35.0 86:52.0 87:36.0 88:252.0 89:926.0 90:120.0 91:235.0 92:43.0 93:27.0 94:29.0 95:40.0 97:6.0 98:21.0 99:29.0 101:30.0 102:222.0 103:196.0 104:38.0 105:67.0 106:8.0 107:131.0 109:38.0 110:53.0 111:14.0 112:24.0 114:2.0 115:318.0 116:103.0 117:412.0 118:150.0 119:161.0 120:2.0 121:50.0 122:3.0 123:12.0 125:13.0 126:30.0 127:39.0 128:15.0 129:111.0 130:123.0 131:114.0 132:24.0 133:221.0 134:130.0 135:188.0 136:22.0 137:52.0 138:16.0 139:213.0 140:21.0 141:16.0 142:4.0 143:7.0 144:3.0 145:368.0 146:87.0 147:263.0 148:120.0 149:121.0 150:26.0 151:20.0 154:178.0 156:4.0 158:16.0 159:52.0 160:288.0 161:215.0 162:6.0 163:109.0 164:32.0 165:43.0 166:11.0 168:1.0 169:6.0 170:1.0 171:3.0 173:37.0 174:31.0 175:429.0 176:75.0 177:68.0 178:31.0 179:340.0 180:59.0 181:2.0 182:9.0 184:7.0 185:1.0 186:3.0 187:15.0 188:34.0 189:102.0 190:274.0 191:459.0 192:229.0 193:108.0 194:2.0 195:12.0 196:13.0 199:5.0 200:2.0 201:5.0 202:27.0 203:230.0 204:96.0 205:94.0 206:20.0 207:62.0 208:13.0 209:126.0 210:16.0 211:2.0 212:1.0 215:8.0 216:5.0 217:60.0 218:268.0 219:506.0 220:104.0 221:80.0 222:42.0 223:27.0 224:3.0 226:8.0 227:2.0 228:14.0 231:6.0 232:20.0 233:104.0 234:25.0 235:15.0 236:30.0 238:12.0 239:2.0 241:4.0 242:2.0 243:9.0 244:1.0 247:20.0 248:23.0 249:1141.0 250:206.0 251:91.0 252:1.0 253:6.0 254:10.0 255:9.0 261:3.0 262:9.0 263:51.0 264:59.0 265:49.0 266:10.0 267:1.0 268:14.0 272:6.0 273:16.0 274:1.0 275:5.0 276:6.0 279:275.0 280:111.0 281:79.0 282:18.0 283:7.0 284:18.0 285:5.0 289:5.0 290:2.0 291:5.0 292:7.0 293:924.0 294:259.0 295:115.0 296:25.0 297:12.0 300:8.0 301:9.0 302:10.0 305:18.0 306:10.0 307:56.0 308:1042.0 309:369.0 310:109.0 311:34.0 312:18.0 313:4.0 314:10.0 316:2.0 318:9.0 319:3.0 322:31.0 323:1043.0 324:356.0 325:113.0 326:29.0 327:5.0 328:2.0 329:14.0 330:7.0 331:23.0 332:20.0 334:5.0 335:3.0 336:16.0 337:44.0 338:1248.0 339:374.0 340:144.0 341:46.0 342:2.0 343:5.0 345:5.0 346:1.0 347:9.0 349:7.0 354:4.0 356:1.0 357:1.0 358:13.0 359:4.0 360:3.0 362:5.0 363:1.0 366:8.0 367:12.0 369:4.0 370:12.0 371:1.0 372:4.0 373:5.0 375:6.0 377:4.0 378:3.0 379:6.0 381:2.0 387:6.0 390:1.0 392:7.0 394:1.0 397:2.0 398:3.0 399:7.0 406:2.0 412:13.0 414:2.0 415:1.0 416:2.0 417:5.0 418:6.0 421:2.0 422:3.0 423:6.0 424:5.0 428:12.0 431:10.0 432:1.0 434:3.0 437:4.0 438:3.0 439:2.0 440:6.0 441:3.0 442:1.0 444:1.0 447:1.0 448:2.0 449:13.0 450:11.0 451:13.0 452:3.0 455:5.0 458:9.0 459:1.0 460:7.0 461:1.0 464:2.0 466:4.0 468:9.0 469:16.0 470:4.0 471:5.0 472:4.0 474:10.0 475:1.0 477:2.0 479:1.0 480:1.0 481:2.0 485:9.0 486:6.0 487:10.0 488:2.0 489:3.0 490:6.0 491:3.0 497:5.0 499:9.0 500:4.0 445858 C01494 KSEBMYQBYZTDHS-HWKANZROSA-N ethanolamine 340131 174 34038 85:2177.0 86:29106.0 87:32519.0 88:1763.0 89:1613.0 90:563.0 91:615.0 92:128.0 93:152.0 94:199.0 95:194.0 96:507.0 97:186.0 98:1830.0 99:14682.0 100:37802.0 101:6581.0 102:5163.0 103:2970.0 104:502.0 105:2720.0 106:493.0 107:437.0 108:11.0 109:129.0 110:300.0 111:398.0 112:749.0 113:1377.0 114:5154.0 115:2452.0 116:3224.0 117:4523.0 118:1766.0 119:1509.0 120:325.0 122:183.0 123:81.0 124:175.0 125:118.0 128:263.0 129:813.0 130:4956.0 131:5254.0 132:6719.0 133:10697.0 134:2182.0 135:1038.0 137:313.0 138:81.0 139:763.0 140:25.0 141:290.0 142:455.0 143:490.0 144:948.0 145:434.0 146:1699.0 147:42062.0 148:9317.0 149:5211.0 150:724.0 151:374.0 152:263.0 153:210.0 154:181.0 155:1386.0 156:444.0 157:450.0 158:1594.0 159:783.0 160:288.0 161:612.0 162:143.0 163:479.0 165:152.0 166:381.0 167:766.0 168:684.0 169:156.0 170:258.0 171:5165.0 172:1934.0 173:3426.0 174:71497.0 175:14098.0 176:6171.0 177:1144.0 178:411.0 180:422.0 181:135.0 182:459.0 183:259.0 184:347.0 185:413.0 186:386.0 187:541.0 188:1455.0 189:10932.0 190:2328.0 191:2548.0 192:876.0 193:808.0 194:175.0 195:816.0 196:429.0 197:166.0 198:16.0 199:323.0 200:178.0 201:78.0 202:77.0 203:545.0 205:1119.0 206:487.0 207:270.0 208:344.0 209:236.0 210:137.0 211:360.0 212:271.0 213:123.0 215:79.0 216:12.0 218:3.0 233:34.0 237:22.0 241:1.0 245:231.0 246:143.0 247:35.0 257:1.0 261:54.0 262:1519.0 263:318.0 264:89.0 265:10.0 266:17.0 276:192.0 286:27.0 287:4.0 296:5.0 299:1102.0 300:81.0 301:8.0 305:13.0 312:2.0 327:1.0 328:1.0 331:1.0 368:16.0 376:14.0 414:6.0 446:3.0 462:22.0 475:1.0 482:7.0 700 C00189 HZAXFHJVJLSVMW-UHFFFAOYSA-N erythrose 443306 205 102661 85:252.0 86:309.0 87:286.0 88:262.0 89:3396.0 90:347.0 98:95.0 99:207.0 100:1047.0 101:1152.0 102:512.0 103:2966.0 104:321.0 105:570.0 111:37.0 112:126.0 113:92.0 114:259.0 115:522.0 116:243.0 117:8801.0 118:811.0 119:677.0 120:43.0 121:19.0 125:24.0 126:85.0 127:101.0 128:90.0 129:712.0 130:1223.0 131:821.0 132:198.0 133:2835.0 134:401.0 135:233.0 140:40.0 141:30.0 142:111.0 143:111.0 144:41.0 145:75.0 146:37.0 147:12953.0 148:2079.0 149:1057.0 150:150.0 151:63.0 154:58.0 155:51.0 156:30.0 157:39.0 158:165.0 160:395.0 161:1979.0 162:253.0 163:560.0 164:55.0 169:17.0 170:38.0 172:75.0 173:90.0 174:34.0 175:128.0 177:231.0 178:37.0 179:24.0 182:25.0 183:24.0 184:38.0 185:26.0 186:132.0 188:50.0 189:213.0 190:44.0 192:28.0 193:35.0 195:19.0 200:94.0 201:105.0 202:64.0 203:124.0 204:154.0 205:5285.0 206:1027.0 207:402.0 208:61.0 215:24.0 216:165.0 217:158.0 218:79.0 219:24.0 221:59.0 223:21.0 228:52.0 229:28.0 230:19.0 231:94.0 232:55.0 233:175.0 234:112.0 244:42.0 245:21.0 260:113.0 261:26.0 262:156.0 263:41.0 287:19.0 288:16.0 291:42.0 298:20.0 303:19.0 304:12.0 307:21.0 319:34.0 327:22.0 329:18.0 335:18.0 350:32.0 357:23.0 400:19.0 470:17.0 439574 C01796 FMAORJIQYMIRHF-HERZVMAMSA-N erythritol 471922 217 92 86:57.0 87:443.0 89:682.0 90:92.0 99:480.0 100:41.0 101:1823.0 103:7046.0 104:676.0 105:300.0 106:59.0 109:27.0 111:45.0 113:474.0 115:473.0 116:1861.0 117:6123.0 118:476.0 119:295.0 127:453.0 129:1559.0 130:129.0 131:448.0 133:1902.0 134:216.0 144:53.0 147:9776.0 148:785.0 149:656.0 158:25.0 159:8.0 163:98.0 169:60.0 174:40.0 175:153.0 176:58.0 177:60.0 183:21.0 189:1255.0 190:194.0 191:893.0 196:28.0 201:50.0 203:23.0 204:946.0 205:2257.0 206:173.0 207:79.0 211:25.0 215:36.0 216:20.0 217:3970.0 218:660.0 219:26.0 221:210.0 222:60.0 223:40.0 225:43.0 233:20.0 236:23.0 240:21.0 241:23.0 246:27.0 249:14.0 250:11.0 251:21.0 260:23.0 261:25.0 278:10.0 280:8.0 293:87.0 294:30.0 296:10.0 305:36.0 307:98.0 322:9.0 343:16.0 428:13.0 463:30.0 475:13.0 488:21.0 222285 C00503 UNXHWFMMPAWVPI-ZXZARUISSA-N docosahexaenoic acid 902819 91 87709 89:153.0 91:4417.0 92:909.0 93:2453.0 94:871.0 95:942.0 96:135.0 97:156.0 98:30.0 99:74.0 103:158.0 104:148.0 105:1782.0 106:442.0 107:727.0 108:775.0 109:294.0 110:46.0 111:42.0 115:239.0 116:175.0 117:1938.0 118:276.0 119:1453.0 120:408.0 121:401.0 122:154.0 123:56.0 128:107.0 129:1147.0 130:243.0 131:1109.0 132:276.0 133:714.0 134:388.0 135:292.0 136:81.0 137:51.0 141:89.0 142:64.0 143:202.0 144:85.0 145:622.0 146:156.0 148:232.0 149:98.0 150:28.0 151:21.0 152:28.0 155:93.0 157:127.0 159:213.0 160:117.0 161:227.0 162:98.0 165:28.0 167:20.0 169:103.0 170:33.0 171:90.0 172:49.0 173:195.0 175:186.0 176:109.0 177:33.0 179:15.0 181:35.0 182:24.0 184:49.0 185:29.0 187:116.0 188:47.0 190:32.0 194:19.0 196:25.0 199:52.0 201:55.0 203:30.0 209:18.0 214:15.0 217:80.0 218:38.0 219:29.0 222:22.0 225:26.0 239:33.0 255:19.0 264:12.0 269:14.0 273:18.0 277:20.0 278:18.0 287:15.0 289:37.0 290:24.0 291:20.0 300:17.0 302:25.0 303:19.0 314:21.0 318:25.0 321:16.0 329:14.0 330:16.0 333:18.0 357:22.0 360:18.0 370:14.0 374:24.0 413:14.0 420:14.0 431:25.0 433:36.0 444:26.0 445:27.0 447:16.0 452:16.0 453:23.0 464:22.0 465:12.0 469:16.0 473:17.0 445580 C06429 MBMBGCFOFBJSGT-KUBAVDMBSA-N dihydrocholesterol 1082070 215 42937 85:915.0 86:94.0 87:34.0 89:485.0 91:4176.0 92:787.0 93:4869.0 94:1228.0 95:5414.0 96:299.0 97:914.0 98:121.0 99:603.0 100:190.0 101:817.0 103:357.0 104:284.0 105:3131.0 106:3045.0 107:4872.0 108:1660.0 109:2455.0 110:512.0 111:1052.0 112:39.0 113:254.0 115:321.0 116:86.0 117:909.0 118:257.0 119:2448.0 120:1216.0 121:2904.0 122:777.0 123:1040.0 124:179.0 125:446.0 128:124.0 129:1634.0 130:938.0 131:1705.0 132:154.0 133:1616.0 134:708.0 135:1659.0 136:493.0 137:319.0 138:409.0 139:126.0 141:95.0 142:1017.0 143:354.0 145:1900.0 146:599.0 147:3576.0 148:758.0 149:596.0 150:80.0 151:144.0 152:206.0 153:137.0 155:1281.0 156:236.0 157:222.0 159:1136.0 160:696.0 161:1256.0 162:346.0 163:185.0 165:289.0 166:92.0 167:70.0 168:10.0 169:216.0 171:145.0 173:651.0 174:150.0 175:574.0 176:116.0 177:293.0 179:440.0 180:87.0 181:299.0 182:87.0 183:170.0 184:110.0 186:20.0 187:318.0 188:82.0 189:301.0 190:92.0 191:229.0 192:75.0 193:1038.0 194:336.0 195:149.0 196:297.0 197:208.0 198:5.0 199:28.0 201:828.0 202:203.0 203:314.0 204:59.0 205:13.0 206:90.0 207:2300.0 208:483.0 209:296.0 210:143.0 211:421.0 212:13.0 213:58.0 214:39.0 215:3526.0 216:2044.0 217:991.0 218:148.0 219:96.0 221:302.0 222:32.0 223:118.0 224:82.0 225:9.0 226:85.0 227:1078.0 228:118.0 229:214.0 230:540.0 231:222.0 233:60.0 234:12.0 235:113.0 237:321.0 238:7.0 241:18.0 243:615.0 244:45.0 245:119.0 247:98.0 249:174.0 250:100.0 251:84.0 252:21.0 253:93.0 255:63.0 256:66.0 257:183.0 258:6.0 261:4.0 262:210.0 263:158.0 264:74.0 265:240.0 267:184.0 268:68.0 271:3.0 275:88.0 276:1.0 280:14.0 281:361.0 282:194.0 283:206.0 284:22.0 285:163.0 286:56.0 287:14.0 288:23.0 291:26.0 296:13.0 298:119.0 299:641.0 300:275.0 301:204.0 302:17.0 305:486.0 306:527.0 307:135.0 308:11.0 309:94.0 310:46.0 312:28.0 313:28.0 314:44.0 315:191.0 316:55.0 317:55.0 319:13.0 320:57.0 325:95.0 327:175.0 328:235.0 329:275.0 330:26.0 331:30.0 332:1.0 339:9.0 340:19.0 341:549.0 342:182.0 345:9.0 353:54.0 355:1023.0 356:80.0 357:18.0 359:34.0 361:2.0 367:32.0 369:191.0 370:353.0 371:185.0 373:118.0 374:2.0 375:8.0 384:7.0 385:13.0 387:45.0 389:32.0 399:19.0 400:5.0 401:31.0 402:182.0 403:273.0 404:137.0 405:11.0 410:4.0 413:37.0 415:168.0 416:116.0 417:64.0 429:17.0 430:85.0 434:21.0 443:18.0 444:42.0 445:521.0 446:298.0 447:17.0 448:16.0 453:22.0 456:4.0 459:18.0 460:402.0 461:375.0 462:16.0 463:29.0 468:12.0 475:134.0 476:78.0 477:61.0 478:9.0 488:8.0 489:69.0 490:124.0 491:67.0 492:33.0 493:3.0 66066 C12978 QYIXCDOBOSTCEI-FBVYSKEZSA-N diglycerol 591074 103 34153 85:905.0 86:267.0 87:916.0 88:733.0 89:1908.0 90:196.0 91:131.0 92:18.0 93:172.0 94:64.0 95:124.0 97:55.0 98:65.0 99:905.0 100:425.0 101:11757.0 102:1309.0 103:41609.0 104:3967.0 105:1938.0 106:282.0 107:68.0 108:95.0 109:75.0 110:106.0 111:279.0 112:76.0 113:288.0 114:248.0 115:2298.0 116:4465.0 117:13368.0 118:1598.0 119:1251.0 120:68.0 121:193.0 122:90.0 123:11.0 124:35.0 127:50.0 129:14510.0 130:4792.0 131:8043.0 132:1182.0 133:9297.0 134:1591.0 135:853.0 136:175.0 137:41.0 138:26.0 139:3.0 140:116.0 141:80.0 142:98.0 143:2223.0 144:355.0 145:5011.0 146:620.0 147:23463.0 148:3950.0 149:3098.0 150:441.0 151:290.0 152:11.0 153:85.0 154:5.0 155:114.0 156:121.0 157:300.0 158:196.0 159:519.0 160:85.0 161:157.0 162:120.0 163:1019.0 164:243.0 165:173.0 166:25.0 167:168.0 168:112.0 169:323.0 170:52.0 171:803.0 172:85.0 173:289.0 174:80.0 175:1165.0 176:207.0 177:562.0 178:75.0 179:131.0 181:155.0 182:33.0 183:135.0 184:567.0 185:332.0 186:62.0 187:136.0 188:191.0 189:1389.0 190:280.0 191:902.0 192:133.0 193:349.0 194:23.0 195:303.0 196:52.0 197:55.0 198:53.0 200:16.0 203:2033.0 204:2490.0 205:8677.0 206:1699.0 207:1495.0 208:269.0 209:113.0 210:59.0 211:1138.0 212:379.0 213:196.0 216:35.0 217:10867.0 218:4086.0 219:5079.0 220:1127.0 221:539.0 222:162.0 223:99.0 224:30.0 225:172.0 226:86.0 227:312.0 228:34.0 229:67.0 231:198.0 232:121.0 233:138.0 234:124.0 235:98.0 236:20.0 237:46.0 238:5.0 239:10.0 240:39.0 241:213.0 242:8.0 243:156.0 244:90.0 245:69.0 246:6.0 247:237.0 248:105.0 249:351.0 250:38.0 253:37.0 255:1.0 256:252.0 257:60.0 259:314.0 260:38.0 261:988.0 262:256.0 263:83.0 264:17.0 269:14.0 270:16.0 274:102.0 277:78.0 279:10.0 282:11.0 283:20.0 284:27.0 285:169.0 286:39.0 287:46.0 291:45.0 292:49.0 293:181.0 294:2.0 295:38.0 298:123.0 299:2763.0 300:701.0 301:342.0 302:94.0 303:23.0 306:75.0 307:53.0 310:20.0 313:21.0 314:88.0 315:561.0 316:141.0 317:70.0 319:123.0 320:99.0 327:39.0 328:156.0 329:13.0 330:48.0 336:5.0 341:135.0 342:37.0 343:47.0 347:11.0 349:48.0 350:29.0 351:31.0 353:20.0 356:21.0 357:1752.0 358:484.0 359:316.0 360:82.0 361:38.0 364:811.0 365:291.0 366:139.0 367:29.0 370:209.0 371:45.0 372:23.0 373:128.0 374:103.0 375:20.0 376:48.0 386:47.0 387:207.0 388:63.0 389:106.0 390:26.0 391:29.0 395:3.0 406:20.0 408:20.0 409:5.0 411:38.0 415:27.0 420:22.0 431:8.0 435:8.0 436:8.0 439:1.0 440:9.0 445:250.0 446:55.0 447:69.0 456:23.0 467:14.0 481:3.0 42953 GPLRAVKSCUXZTP-UHFFFAOYSA-N D-erythro-sphingosine 859500 204 126903 100:421.0 114:218.0 116:303.0 128:133.0 129:310.0 130:24.0 147:380.0 155:21.0 188:166.0 202:115.0 204:5513.0 205:732.0 206:427.0 223:20.0 345:29.0 5280335 C00319 WWUZIQQURGPMPG-KRWOKUGFSA-N deoxycholic acid 1106875 255 114648 85:547.0 86:120.0 87:216.0 88:121.0 89:518.0 91:4875.0 92:464.0 93:4870.0 94:631.0 95:3302.0 96:180.0 97:350.0 99:223.0 101:665.0 102:68.0 103:871.0 104:157.0 105:4838.0 106:564.0 107:3674.0 108:368.0 109:1502.0 110:117.0 111:115.0 113:193.0 114:61.0 115:649.0 116:930.0 117:5273.0 118:557.0 119:2667.0 120:495.0 121:1582.0 122:437.0 123:268.0 124:85.0 125:104.0 127:277.0 128:386.0 129:5214.0 130:668.0 131:2497.0 132:697.0 133:2536.0 134:600.0 135:976.0 136:42.0 137:78.0 139:34.0 141:177.0 142:262.0 143:1396.0 144:305.0 145:2919.0 146:563.0 147:4233.0 148:768.0 149:1557.0 150:132.0 151:171.0 152:100.0 153:118.0 154:54.0 155:421.0 156:336.0 157:834.0 158:202.0 159:1471.0 160:299.0 161:810.0 162:55.0 163:426.0 165:71.0 166:80.0 167:91.0 168:135.0 169:292.0 171:423.0 172:100.0 173:1302.0 174:256.0 175:403.0 176:305.0 177:209.0 178:74.0 179:62.0 181:41.0 182:71.0 183:218.0 185:390.0 186:59.0 187:324.0 189:187.0 190:49.0 191:111.0 193:106.0 195:74.0 197:75.0 199:504.0 200:111.0 201:316.0 203:329.0 204:55.0 205:61.0 211:176.0 212:336.0 213:491.0 214:293.0 215:229.0 216:112.0 217:46.0 219:38.0 223:47.0 226:59.0 227:118.0 228:141.0 229:143.0 236:28.0 237:56.0 240:55.0 241:89.0 242:50.0 246:26.0 253:115.0 254:470.0 255:8565.0 256:1602.0 257:210.0 258:38.0 265:28.0 266:1006.0 267:252.0 268:100.0 272:26.0 281:59.0 282:35.0 283:148.0 284:60.0 297:44.0 303:63.0 315:39.0 319:131.0 320:64.0 321:23.0 330:18.0 334:30.0 338:33.0 340:26.0 344:110.0 345:222.0 346:115.0 348:18.0 349:40.0 369:42.0 372:44.0 375:50.0 376:29.0 380:18.0 383:30.0 385:16.0 387:25.0 394:34.0 397:16.0 413:69.0 422:24.0 428:414.0 429:283.0 430:51.0 222528 C04483 KXGVEGMKQFWNSR-LLQZFEROSA-N daidzein 1013259 398 115854 88:418.0 89:2048.0 90:422.0 91:1774.0 93:588.0 94:218.0 95:506.0 98:126.0 99:106.0 100:61.0 101:497.0 102:129.0 105:469.0 107:338.0 108:179.0 109:180.0 111:379.0 112:23.0 113:149.0 114:101.0 115:2219.0 117:592.0 118:164.0 119:1360.0 120:245.0 121:680.0 123:14.0 124:76.0 125:177.0 128:41.0 132:354.0 133:410.0 134:45.0 135:845.0 137:337.0 139:376.0 141:219.0 145:844.0 146:246.0 147:3151.0 149:1208.0 150:369.0 151:577.0 152:1120.0 153:223.0 154:340.0 155:43.0 159:197.0 161:210.0 162:399.0 163:1192.0 164:311.0 166:183.0 167:135.0 168:80.0 169:674.0 170:496.0 171:220.0 174:187.0 175:2733.0 176:979.0 177:814.0 178:64.0 181:164.0 182:49.0 184:4389.0 185:435.0 186:76.0 187:19.0 189:128.0 190:1239.0 191:347.0 193:349.0 194:175.0 195:128.0 199:16.0 203:51.0 206:76.0 207:488.0 208:358.0 209:297.0 210:14.0 221:225.0 222:29.0 223:143.0 225:118.0 235:365.0 236:92.0 237:321.0 240:10.0 241:117.0 252:29.0 253:682.0 265:64.0 266:218.0 269:127.0 279:40.0 280:38.0 281:288.0 282:274.0 283:520.0 293:29.0 294:92.0 295:69.0 299:35.0 309:222.0 310:166.0 311:753.0 312:67.0 313:43.0 323:157.0 324:148.0 325:576.0 326:96.0 327:212.0 339:54.0 341:126.0 354:133.0 355:1920.0 356:915.0 357:137.0 358:119.0 367:52.0 368:20.0 369:149.0 381:98.0 382:629.0 383:10319.0 384:3799.0 385:1052.0 386:110.0 387:102.0 391:41.0 392:9.0 396:119.0 397:2264.0 398:11304.0 399:4087.0 400:1375.0 401:20.0 5281708 C10208 ZQSIJRDFPHDXIC-UHFFFAOYSA-N cytosin 486724 254 2186 85:305.0 86:945.0 88:631.0 89:66.0 91:93.0 92:12.0 93:60.0 94:50.0 95:688.0 96:493.0 97:996.0 98:12707.0 99:1818.0 100:5096.0 101:1193.0 102:433.0 103:101.0 104:99.0 105:431.0 106:204.0 107:67.0 108:20.0 109:92.0 110:178.0 111:229.0 112:504.0 113:1713.0 114:980.0 115:589.0 116:686.0 117:327.0 118:47.0 120:75.0 123:207.0 124:149.0 125:2555.0 126:219.0 127:121.0 128:47.0 129:459.0 130:1719.0 131:511.0 132:336.0 133:465.0 134:102.0 135:97.0 136:71.0 137:73.0 138:109.0 139:59.0 140:535.0 141:151.0 143:279.0 144:73.0 145:109.0 146:1329.0 147:3418.0 148:489.0 149:94.0 150:439.0 151:64.0 152:193.0 153:99.0 154:59.0 155:231.0 161:6.0 164:11.0 166:71.0 167:184.0 168:1124.0 169:155.0 170:6298.0 171:1452.0 172:635.0 173:122.0 178:2.0 181:40.0 182:790.0 183:354.0 184:187.0 186:38.0 187:37.0 189:35.0 190:76.0 192:1.0 194:11.0 197:439.0 198:127.0 199:69.0 201:1.0 204:5.0 205:9.0 206:2.0 207:1.0 208:207.0 210:10.0 211:33.0 212:33.0 213:61.0 215:67.0 219:2.0 220:8.0 221:5.0 223:57.0 224:390.0 225:98.0 228:12.0 230:550.0 238:2174.0 239:405.0 240:10337.0 241:2300.0 242:765.0 243:156.0 246:4.0 247:3.0 248:1.0 249:3.0 252:3.0 253:1.0 254:11187.0 255:5242.0 256:1410.0 257:386.0 258:231.0 268:2.0 273:21.0 275:28.0 288:2.0 291:1.0 293:2.0 307:6.0 326:27.0 349:21.0 412:13.0 424:21.0 482:19.0 485:24.0 597 C00380 OPTASPLRGRRNAP-UHFFFAOYSA-N cystine 804619 218 94 85:108.0 86:247.0 87:139.0 88:76.0 89:69.0 91:149.0 92:44.0 93:30.0 95:38.0 98:79.0 99:84.0 100:3048.0 101:429.0 102:207.0 103:131.0 104:31.0 109:39.0 111:37.0 114:248.0 115:750.0 116:370.0 117:152.0 118:99.0 119:32.0 120:118.0 121:41.0 122:20.0 128:86.0 129:101.0 130:257.0 131:402.0 132:617.0 133:343.0 134:123.0 135:57.0 143:27.0 144:115.0 145:43.0 146:3584.0 147:1813.0 148:1380.0 149:261.0 156:21.0 157:29.0 158:55.0 160:66.0 167:29.0 172:110.0 173:20.0 174:87.0 178:272.0 179:44.0 188:147.0 194:27.0 195:18.0 201:20.0 202:50.0 203:99.0 205:31.0 207:52.0 216:208.0 218:3003.0 219:625.0 220:327.0 221:84.0 230:22.0 232:341.0 241:16.0 243:13.0 246:15.0 250:69.0 260:32.0 264:234.0 265:140.0 266:534.0 267:67.0 268:64.0 274:12.0 277:25.0 281:20.0 288:47.0 289:53.0 290:16.0 296:42.0 297:151.0 299:39.0 300:23.0 302:24.0 303:23.0 308:13.0 317:31.0 322:33.0 332:16.0 338:18.0 339:32.0 347:17.0 367:20.0 382:14.0 411:142.0 487:14.0 595 C01420 LEVWYRKDKASIDU-UHFFFAOYSA-N cysteine 500158 220 65 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 5862 C00097 XUJNEKJLAYXESH-REOHCLBHSA-N creatinine 502599 115 31 85:370.0 88:85.0 89:36.0 93:61.0 98:181.0 99:1414.0 100:9158.0 101:1232.0 103:128.0 108:34.0 111:15.0 113:594.0 114:567.0 115:27718.0 116:1868.0 118:47.0 124:34.0 130:931.0 134:91.0 135:38.0 136:59.0 139:101.0 142:85.0 143:10910.0 144:1070.0 147:1641.0 155:268.0 158:453.0 159:92.0 160:80.0 161:20.0 162:30.0 165:17.0 167:15.0 169:18.0 170:66.0 171:2993.0 172:140.0 173:285.0 174:113.0 175:26.0 176:37.0 177:19.0 178:18.0 179:22.0 181:27.0 183:40.0 185:83.0 186:60.0 187:655.0 188:221.0 189:99.0 190:40.0 191:21.0 194:26.0 197:24.0 199:144.0 202:39.0 203:34.0 205:8.0 206:46.0 210:37.0 211:18.0 212:28.0 213:79.0 215:275.0 216:120.0 217:64.0 218:14.0 219:27.0 220:29.0 225:28.0 226:126.0 227:75.0 229:62.0 231:19.0 233:24.0 237:17.0 240:68.0 247:20.0 255:22.0 256:36.0 257:61.0 258:27.0 259:23.0 262:21.0 263:18.0 277:28.0 285:23.0 290:27.0 293:19.0 294:26.0 297:13.0 303:15.0 309:16.0 312:25.0 313:34.0 314:787.0 315:277.0 316:131.0 317:12.0 319:17.0 321:17.0 326:22.0 327:21.0 329:1086.0 331:136.0 335:20.0 341:24.0 345:30.0 347:25.0 348:15.0 349:24.0 350:29.0 353:14.0 357:22.0 368:22.0 373:28.0 375:18.0 378:22.0 392:21.0 394:13.0 401:11.0 403:27.0 405:25.0 431:14.0 455:21.0 461:17.0 470:23.0 475:26.0 476:26.0 478:23.0 479:28.0 484:27.0 487:17.0 490:31.0 496:20.0 497:24.0 588 C00791 DDRJAANPRJIHGJ-UHFFFAOYSA-N conduritol-beta-epoxide 675635 318 2670 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 9989541 ZHMWOVGZCINIHW-SPHYCDKFSA-N citric acid 617342 273 288 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 99:605.0 100:143.0 101:223.0 102:92.0 103:336.0 104:70.0 105:58.0 109:24.0 110:55.0 111:256.0 112:15.0 114:87.0 115:639.0 116:312.0 117:522.0 118:105.0 119:62.0 120:32.0 124:17.0 125:53.0 126:49.0 127:177.0 128:22.0 129:915.0 131:952.0 132:92.0 133:1929.0 134:60.0 135:258.0 136:35.0 137:44.0 139:90.0 140:83.0 141:331.0 142:86.0 143:477.0 144:77.0 145:76.0 146:47.0 147:10067.0 148:1778.0 149:1131.0 150:225.0 151:7.0 152:37.0 153:16.0 155:64.0 156:38.0 157:237.0 158:61.0 159:72.0 160:57.0 161:96.0 162:22.0 163:183.0 164:27.0 165:59.0 166:35.0 167:23.0 168:16.0 169:129.0 170:11.0 171:168.0 172:64.0 173:128.0 174:50.0 175:66.0 177:28.0 178:42.0 179:36.0 182:29.0 183:1284.0 184:180.0 185:362.0 186:68.0 187:31.0 188:26.0 189:120.0 190:135.0 191:107.0 192:45.0 193:28.0 195:34.0 196:25.0 197:16.0 198:22.0 199:13.0 200:24.0 201:86.0 202:21.0 204:64.0 205:91.0 207:168.0 210:13.0 211:1318.0 212:188.0 213:146.0 215:221.0 217:281.0 218:68.0 221:479.0 222:99.0 223:38.0 227:35.0 228:49.0 229:92.0 230:87.0 231:131.0 233:43.0 234:40.0 237:17.0 240:19.0 242:17.0 243:20.0 245:53.0 246:24.0 247:19.0 249:25.0 250:23.0 253:19.0 256:18.0 257:581.0 259:94.0 260:49.0 262:16.0 267:28.0 268:44.0 269:27.0 271:44.0 272:64.0 273:4585.0 274:923.0 275:418.0 276:93.0 277:45.0 278:30.0 279:22.0 283:37.0 285:183.0 287:95.0 289:27.0 290:23.0 292:21.0 298:25.0 300:27.0 301:92.0 302:68.0 303:84.0 304:55.0 305:240.0 306:21.0 307:23.0 308:16.0 312:30.0 320:6.0 322:31.0 325:26.0 326:12.0 329:18.0 330:24.0 331:44.0 332:21.0 335:42.0 337:12.0 343:20.0 346:38.0 347:722.0 348:178.0 349:50.0 350:35.0 355:20.0 356:13.0 358:12.0 363:419.0 364:156.0 365:44.0 367:29.0 370:19.0 374:37.0 375:555.0 376:155.0 379:17.0 396:37.0 400:33.0 407:23.0 420:20.0 423:23.0 429:17.0 437:28.0 439:31.0 448:42.0 449:41.0 450:16.0 452:31.0 455:26.0 456:19.0 457:27.0 459:32.0 461:28.0 462:28.0 464:32.0 465:80.0 467:9.0 469:42.0 472:23.0 473:25.0 474:23.0 476:34.0 477:20.0 482:28.0 486:35.0 488:28.0 491:30.0 492:25.0 499:16.0 500:39.0 311 C00158 KRKNYBCHXYNGOX-UHFFFAOYSA-N cis-gondoic acid 847372 367 87783 85:2318.0 89:1537.0 91:1953.0 92:494.0 93:1867.0 94:1814.0 95:6984.0 96:10449.0 97:6552.0 98:6703.0 99:1435.0 105:1710.0 106:308.0 107:1454.0 108:883.0 109:3479.0 110:3575.0 111:2492.0 112:1073.0 113:314.0 117:29549.0 118:2998.0 119:2252.0 120:341.0 121:1361.0 122:447.0 123:2047.0 124:1355.0 125:876.0 126:132.0 127:401.0 129:20607.0 130:2301.0 131:4009.0 132:4647.0 133:2381.0 134:1003.0 135:968.0 136:299.0 137:1325.0 138:918.0 139:275.0 141:83.0 143:1184.0 145:8092.0 146:1106.0 148:607.0 149:268.0 150:186.0 151:630.0 152:1111.0 153:196.0 155:781.0 157:471.0 158:255.0 159:361.0 161:88.0 162:77.0 163:127.0 165:288.0 166:392.0 169:344.0 170:193.0 171:700.0 172:252.0 173:202.0 175:109.0 177:59.0 183:357.0 185:1515.0 187:288.0 188:93.0 190:49.0 192:254.0 194:247.0 199:1939.0 200:227.0 201:471.0 203:89.0 207:177.0 208:726.0 209:163.0 211:222.0 213:241.0 216:107.0 219:53.0 222:154.0 227:241.0 229:175.0 230:11.0 231:110.0 233:292.0 234:282.0 235:145.0 237:122.0 241:230.0 242:85.0 243:100.0 248:117.0 249:195.0 250:482.0 251:186.0 255:122.0 267:58.0 269:125.0 270:102.0 274:86.0 279:110.0 293:418.0 339:103.0 366:171.0 367:1977.0 368:900.0 369:232.0 370:85.0 382:176.0 385:84.0 387:97.0 433:80.0 437:63.0 448:77.0 464:249.0 465:77.0 467:59.0 476:38.0 491:74.0 5282768 C16526 BITHHVVYSMSWAG-KTKRTIGZSA-N cholic acid 1109517 253 110403 86:112.0 87:393.0 91:1529.0 92:106.0 93:2143.0 94:725.0 95:890.0 98:123.0 99:478.0 101:1421.0 102:297.0 103:1585.0 105:1612.0 106:525.0 107:961.0 111:562.0 113:342.0 114:82.0 115:934.0 116:1665.0 117:5088.0 118:316.0 119:870.0 122:172.0 123:602.0 126:54.0 127:179.0 128:336.0 130:423.0 131:2675.0 133:1074.0 135:840.0 138:179.0 141:543.0 142:940.0 143:3459.0 144:581.0 145:1308.0 146:755.0 147:4753.0 148:388.0 149:1203.0 150:217.0 151:405.0 152:104.0 153:373.0 155:1068.0 156:465.0 157:2050.0 158:580.0 159:196.0 163:597.0 165:101.0 166:211.0 167:451.0 168:483.0 170:325.0 171:1277.0 172:359.0 173:1175.0 174:357.0 175:320.0 176:56.0 179:329.0 180:104.0 181:608.0 182:139.0 183:1068.0 184:353.0 185:128.0 186:40.0 187:482.0 188:188.0 191:61.0 193:517.0 194:167.0 196:240.0 197:362.0 198:239.0 199:873.0 200:395.0 201:610.0 203:353.0 204:191.0 205:235.0 206:189.0 207:567.0 208:193.0 209:546.0 210:205.0 211:1214.0 212:493.0 214:255.0 216:134.0 217:222.0 218:148.0 219:211.0 220:88.0 221:259.0 222:77.0 223:253.0 224:125.0 225:308.0 226:713.0 227:971.0 228:325.0 229:288.0 230:38.0 233:81.0 236:144.0 237:374.0 238:176.0 239:162.0 241:119.0 243:547.0 244:29.0 245:146.0 246:74.0 247:148.0 248:80.0 249:133.0 250:102.0 251:194.0 252:227.0 253:7859.0 254:1628.0 255:420.0 260:60.0 261:54.0 262:52.0 263:76.0 264:70.0 265:124.0 266:77.0 268:61.0 274:59.0 275:142.0 278:48.0 279:91.0 281:804.0 282:20.0 284:49.0 285:59.0 289:43.0 290:57.0 291:76.0 292:54.0 294:95.0 295:248.0 296:92.0 299:68.0 300:55.0 301:181.0 304:79.0 305:94.0 307:76.0 308:41.0 309:17.0 312:34.0 315:81.0 316:151.0 317:190.0 319:195.0 321:157.0 322:64.0 323:48.0 325:48.0 329:44.0 330:46.0 333:21.0 337:158.0 338:108.0 339:88.0 341:103.0 343:2393.0 344:639.0 345:276.0 346:98.0 349:57.0 359:47.0 360:54.0 361:97.0 366:37.0 368:46.0 369:20.0 370:53.0 371:98.0 372:175.0 373:93.0 382:44.0 383:68.0 384:56.0 386:54.0 388:32.0 389:24.0 390:35.0 391:42.0 396:56.0 397:60.0 398:30.0 404:58.0 405:42.0 406:40.0 407:87.0 408:83.0 409:94.0 411:153.0 412:75.0 413:89.0 415:47.0 416:64.0 417:59.0 418:34.0 420:59.0 421:41.0 422:37.0 423:50.0 424:43.0 426:994.0 427:662.0 428:299.0 429:104.0 430:68.0 431:31.0 432:68.0 433:106.0 435:32.0 438:69.0 439:39.0 441:37.0 442:51.0 444:34.0 445:37.0 446:54.0 447:47.0 448:39.0 452:46.0 455:45.0 457:57.0 458:103.0 459:100.0 461:7.0 463:26.0 465:38.0 466:34.0 467:40.0 469:85.0 470:32.0 473:28.0 474:71.0 478:49.0 483:50.0 488:54.0 491:38.0 492:42.0 495:50.0 498:51.0 221493 C05463 BHQCQFFYRZLCQQ-OELDTZBJSA-N cholesterol 1078536 129 19 85:3277.0 86:357.0 87:698.0 88:331.0 89:2173.0 90:402.0 91:29340.0 92:4360.0 93:20764.0 94:3772.0 95:27816.0 96:2369.0 97:5814.0 98:576.0 99:1514.0 100:67.0 101:2755.0 102:616.0 103:3141.0 104:1732.0 105:26895.0 106:4885.0 107:20090.0 108:3742.0 109:12657.0 110:1522.0 111:3689.0 112:263.0 113:906.0 114:11.0 115:5342.0 116:2555.0 117:9801.0 118:2755.0 119:20567.0 120:8989.0 121:16634.0 122:2141.0 123:4503.0 124:437.0 125:1170.0 127:1663.0 128:3577.0 129:54005.0 130:8829.0 131:13284.0 132:3825.0 133:11161.0 134:2718.0 135:6902.0 136:1043.0 137:1921.0 138:221.0 139:366.0 140:34.0 141:1736.0 142:1564.0 143:8660.0 144:2673.0 145:14947.0 146:3939.0 147:8061.0 148:1915.0 149:3985.0 150:610.0 151:1319.0 152:408.0 153:758.0 154:319.0 155:3169.0 156:1021.0 157:3810.0 158:1828.0 159:9076.0 160:5601.0 161:6795.0 162:1227.0 163:4384.0 164:458.0 165:1284.0 166:161.0 167:384.0 168:347.0 169:1185.0 170:423.0 171:2081.0 172:834.0 173:3703.0 174:1262.0 175:2235.0 176:439.0 177:1560.0 178:113.0 179:858.0 180:243.0 181:887.0 182:560.0 183:716.0 184:280.0 185:1819.0 186:590.0 187:1277.0 188:206.0 189:1339.0 190:309.0 191:332.0 192:162.0 193:955.0 194:180.0 195:202.0 196:482.0 197:729.0 198:263.0 199:1768.0 200:662.0 201:1515.0 202:242.0 203:1729.0 204:370.0 205:745.0 206:395.0 207:1056.0 208:276.0 209:107.0 210:110.0 211:254.0 212:189.0 213:3077.0 214:734.0 215:1368.0 216:439.0 217:1498.0 218:326.0 219:1206.0 220:313.0 221:23.0 224:30.0 225:87.0 226:79.0 227:502.0 228:534.0 229:661.0 230:170.0 231:364.0 232:115.0 233:900.0 234:177.0 235:204.0 236:85.0 237:55.0 238:52.0 239:177.0 240:60.0 241:339.0 242:144.0 243:210.0 244:59.0 245:572.0 246:461.0 247:2344.0 248:403.0 249:125.0 250:59.0 252:53.0 253:179.0 254:30.0 255:2800.0 256:601.0 257:163.0 258:64.0 259:538.0 260:243.0 261:199.0 263:32.0 264:23.0 265:65.0 273:274.0 274:225.0 275:639.0 276:187.0 281:145.0 282:75.0 283:120.0 284:36.0 285:63.0 286:82.0 287:170.0 288:74.0 289:90.0 290:43.0 291:75.0 292:49.0 293:15.0 296:49.0 297:104.0 298:74.0 299:129.0 300:98.0 301:381.0 302:72.0 303:115.0 306:40.0 309:24.0 310:40.0 311:54.0 313:138.0 314:139.0 315:97.0 316:21.0 317:63.0 325:87.0 326:283.0 327:494.0 328:1516.0 329:5692.0 330:1874.0 331:297.0 332:48.0 333:26.0 339:121.0 340:250.0 341:51.0 342:94.0 345:35.0 348:13.0 350:24.0 352:51.0 353:2296.0 354:1049.0 355:294.0 356:56.0 359:28.0 360:26.0 366:37.0 367:311.0 368:4398.0 369:2014.0 370:454.0 371:32.0 373:31.0 377:19.0 381:21.0 383:18.0 384:15.0 387:31.0 389:26.0 401:14.0 402:26.0 409:16.0 418:10.0 420:7.0 426:14.0 430:34.0 443:382.0 444:223.0 445:52.0 448:21.0 452:20.0 455:31.0 456:34.0 457:237.0 458:1008.0 459:866.0 460:253.0 461:82.0 462:32.0 484:18.0 486:19.0 5997 C00187 HVYWMOMLDIMFJA-DPAQBDIFSA-N cellobiose 932179 204 1373 85:169.0 86:40.0 87:224.0 89:1164.0 93:16.0 95:81.0 96:78.0 97:144.0 99:39.0 100:142.0 101:420.0 102:239.0 103:2566.0 104:303.0 105:530.0 107:39.0 108:20.0 113:215.0 114:2.0 115:122.0 116:171.0 117:1882.0 119:55.0 123:25.0 125:56.0 127:215.0 129:1861.0 130:230.0 131:535.0 132:80.0 133:993.0 141:125.0 142:21.0 143:419.0 144:69.0 145:87.0 146:72.0 147:5903.0 148:921.0 149:340.0 155:337.0 156:102.0 157:308.0 159:101.0 160:711.0 161:166.0 162:103.0 163:212.0 165:54.0 166:53.0 167:40.0 169:754.0 170:151.0 171:22.0 173:147.0 177:72.0 183:91.0 187:25.0 189:441.0 191:683.0 192:99.0 193:4.0 200:19.0 203:74.0 204:3798.0 205:1516.0 206:247.0 210:83.0 216:40.0 217:2047.0 218:429.0 219:68.0 220:36.0 221:143.0 229:139.0 231:159.0 232:71.0 233:137.0 241:13.0 243:224.0 244:122.0 245:51.0 246:46.0 247:56.0 254:10.0 255:39.0 256:9.0 257:90.0 259:66.0 262:59.0 269:77.0 270:77.0 271:387.0 272:77.0 273:91.0 274:50.0 275:63.0 277:34.0 279:57.0 281:52.0 288:46.0 289:35.0 290:16.0 292:15.0 295:34.0 300:12.0 302:37.0 305:93.0 310:38.0 311:60.0 313:60.0 314:50.0 315:29.0 317:80.0 318:44.0 319:476.0 320:181.0 321:114.0 322:73.0 324:43.0 325:52.0 329:71.0 331:146.0 332:98.0 347:20.0 348:32.0 349:66.0 356:7.0 358:70.0 359:78.0 360:71.0 361:1011.0 362:372.0 363:206.0 364:13.0 365:27.0 367:19.0 371:44.0 377:25.0 378:47.0 379:25.0 381:47.0 382:17.0 384:34.0 386:46.0 389:48.0 390:63.0 393:34.0 414:50.0 419:37.0 426:14.0 451:13.0 470:21.0 499:35.0 6255 C01971 GUBGYTABKSRVRQ-QUYVBRFLSA-N catechol 376695 254 31654 91:577.0 92:334.0 93:115.0 95:3.0 99:82.0 100:110.0 103:11.0 105:263.0 107:8.0 108:313.0 109:65.0 114:59.0 123:37.0 127:337.0 130:41.0 131:58.0 132:7.0 133:23.0 134:138.0 135:40.0 136:2070.0 137:379.0 138:55.0 143:19.0 149:304.0 151:2501.0 152:226.0 153:73.0 161:9.0 165:10.0 166:1403.0 167:230.0 168:17.0 171:128.0 172:68.0 173:10.0 178:5.0 179:97.0 181:38.0 182:33.0 186:72.0 193:38.0 195:8.0 199:3.0 200:7.0 209:12.0 211:10.0 223:68.0 224:6.0 239:1241.0 240:297.0 241:121.0 254:1884.0 255:453.0 256:143.0 257:35.0 260:6.0 261:1.0 311:1.0 325:33.0 329:4.0 333:1.0 345:4.0 372:3.0 374:5.0 391:8.0 410:17.0 426:6.0 446:6.0 447:5.0 466:6.0 490:4.0 495:3.0 289 C00090 YCIMNLLNPGFGHC-UHFFFAOYSA-N caprylic acid 343457 201 6866 85:59.0 86:798.0 87:223.0 88:510.0 89:1377.0 90:189.0 95:33.0 97:16.0 98:32.0 99:40.0 100:399.0 101:2158.0 102:361.0 103:5236.0 104:718.0 105:608.0 106:42.0 109:166.0 110:56.0 113:210.0 114:71.0 115:93.0 116:330.0 117:11722.0 118:1237.0 119:890.0 120:77.0 126:65.0 129:2848.0 130:455.0 131:1940.0 132:1583.0 133:4028.0 134:684.0 135:115.0 140:1.0 142:10.0 143:100.0 145:423.0 146:62.0 147:4390.0 148:1733.0 149:996.0 150:204.0 155:2.0 156:2.0 157:95.0 159:256.0 161:22.0 163:118.0 164:33.0 168:151.0 173:69.0 174:1128.0 175:777.0 176:295.0 177:209.0 187:36.0 188:13.0 192:30.0 199:2.0 200:2.0 201:2573.0 202:416.0 203:338.0 204:445.0 205:2222.0 206:569.0 208:12.0 217:91.0 219:177.0 220:137.0 221:172.0 224:2.0 229:5.0 232:10.0 233:3.0 234:21.0 238:6.0 239:7.0 240:1.0 241:2.0 252:2.0 253:2.0 254:10.0 256:5.0 257:3.0 258:1.0 260:3.0 261:1.0 262:6.0 264:8.0 266:19.0 270:2.0 271:3.0 272:1.0 273:1.0 274:4.0 279:49.0 280:17.0 282:1.0 287:29.0 289:14.0 290:8.0 292:1.0 293:101.0 294:11.0 295:32.0 304:4.0 307:3.0 308:4.0 309:4.0 310:26.0 311:1.0 313:2.0 318:2.0 324:3.0 325:17.0 326:89.0 327:10.0 329:25.0 330:11.0 339:6.0 340:7.0 341:27.0 342:16.0 343:39.0 344:16.0 345:8.0 346:23.0 356:25.0 357:14.0 358:30.0 359:44.0 360:52.0 361:7.0 363:27.0 364:34.0 376:21.0 377:11.0 378:17.0 379:17.0 380:10.0 388:2.0 390:6.0 391:27.0 392:11.0 394:25.0 396:2.0 407:9.0 408:21.0 409:13.0 410:8.0 413:9.0 419:6.0 421:15.0 422:19.0 425:32.0 426:42.0 428:14.0 432:10.0 433:5.0 437:1.0 441:11.0 443:7.0 446:39.0 455:7.0 459:8.0 462:17.0 472:11.0 473:9.0 477:11.0 478:39.0 479:15.0 481:5.0 483:4.0 486:6.0 494:13.0 498:6.0 379 C06423 WWZKQHOCKIZLMA-UHFFFAOYSA-N capric acid 452386 229 50422 86:58.0 95:73.0 100:128.0 115:203.0 116:59.0 117:1692.0 118:22.0 129:683.0 130:12.0 131:212.0 132:438.0 143:65.0 145:173.0 154:11.0 168:16.0 183:18.0 185:23.0 201:16.0 229:495.0 230:98.0 243:21.0 244:16.0 338:5.0 388:4.0 421:13.0 452:4.0 478:6.0 497:4.0 2969 C01571 GHVNFZFCNZKVNT-UHFFFAOYSA-N butyrolactam NIST 277199 142 2047 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 12025 HNJBEVLQSNELDL-UHFFFAOYSA-N butane-2,3-diol NIST 205778 117 485 86:129.0 87:1127.0 88:621.0 94:64.0 101:985.0 102:817.0 103:711.0 104:132.0 105:215.0 106:25.0 110:70.0 113:133.0 115:634.0 116:608.0 117:34024.0 118:3483.0 119:1369.0 120:52.0 125:36.0 127:157.0 129:384.0 131:1115.0 132:285.0 133:2648.0 135:67.0 138:16.0 139:52.0 141:34.0 142:52.0 144:30.0 145:56.0 147:9540.0 148:2021.0 149:1454.0 150:98.0 157:44.0 161:36.0 166:51.0 167:48.0 170:14.0 171:19.0 174:45.0 177:22.0 181:48.0 185:47.0 187:41.0 196:35.0 202:21.0 203:25.0 204:27.0 206:16.0 209:16.0 214:13.0 216:27.0 217:31.0 219:299.0 220:70.0 222:28.0 225:25.0 226:14.0 230:23.0 239:9.0 246:16.0 251:14.0 255:11.0 256:18.0 258:7.0 260:18.0 263:22.0 265:23.0 267:19.0 268:30.0 277:17.0 278:30.0 279:14.0 283:38.0 285:41.0 286:25.0 287:12.0 289:13.0 293:26.0 294:12.0 297:26.0 298:14.0 299:41.0 300:26.0 301:39.0 302:15.0 304:13.0 305:14.0 306:17.0 307:34.0 309:28.0 310:37.0 311:9.0 312:12.0 313:20.0 314:47.0 318:21.0 321:12.0 323:39.0 325:17.0 330:35.0 331:14.0 332:31.0 338:15.0 344:45.0 348:15.0 360:20.0 364:22.0 365:9.0 368:30.0 369:19.0 372:20.0 373:25.0 374:28.0 377:18.0 378:12.0 381:9.0 382:25.0 383:26.0 385:14.0 391:35.0 402:17.0 409:15.0 416:14.0 435:21.0 442:17.0 443:53.0 446:44.0 452:8.0 454:12.0 459:39.0 463:10.0 468:29.0 474:24.0 475:22.0 477:34.0 478:13.0 481:48.0 495:15.0 262 C03046 OWBTYPJTUOEWEK-UHFFFAOYSA-N 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 7095 C06588 ZUOUZKKEUPVFJK-UHFFFAOYSA-N beta-sitosterol 1128225 129 3174 85:2766.0 86:101.0 87:57.0 89:458.0 91:5648.0 92:1009.0 93:4837.0 94:854.0 95:7005.0 96:398.0 97:1583.0 98:69.0 99:841.0 101:529.0 102:39.0 103:648.0 104:289.0 105:5798.0 106:1007.0 107:5082.0 108:945.0 109:3381.0 110:296.0 111:1228.0 112:109.0 113:310.0 114:25.0 115:1041.0 116:430.0 117:2402.0 118:725.0 119:4929.0 120:2342.0 121:4665.0 122:692.0 123:1370.0 124:121.0 125:512.0 127:195.0 128:627.0 129:14060.0 130:2151.0 131:3289.0 132:994.0 133:3024.0 134:689.0 135:1929.0 136:384.0 137:610.0 138:105.0 139:188.0 141:470.0 142:415.0 143:2336.0 144:809.0 145:4269.0 146:1037.0 147:1361.0 148:839.0 149:1042.0 150:139.0 151:321.0 152:124.0 153:214.0 154:36.0 155:954.0 156:291.0 157:1007.0 158:563.0 159:2523.0 160:1767.0 161:2070.0 162:578.0 163:1438.0 164:177.0 165:313.0 166:48.0 167:147.0 168:104.0 169:396.0 170:109.0 171:709.0 172:279.0 173:1495.0 174:462.0 175:723.0 176:207.0 177:528.0 178:79.0 179:232.0 180:31.0 181:286.0 182:167.0 183:217.0 185:453.0 186:181.0 187:373.0 188:113.0 189:478.0 190:114.0 191:187.0 192:111.0 193:179.0 194:144.0 195:142.0 196:185.0 197:283.0 198:62.0 199:563.0 200:169.0 201:433.0 202:74.0 203:579.0 204:45.0 205:144.0 207:648.0 208:411.0 209:152.0 210:116.0 211:49.0 212:20.0 213:827.0 214:290.0 215:499.0 216:106.0 217:483.0 218:82.0 219:62.0 220:15.0 221:203.0 222:32.0 224:24.0 225:86.0 227:232.0 228:125.0 229:229.0 230:60.0 231:186.0 232:15.0 233:53.0 234:55.0 235:129.0 239:46.0 240:45.0 241:145.0 242:15.0 243:27.0 245:178.0 246:26.0 247:187.0 248:88.0 249:55.0 250:55.0 251:39.0 252:8.0 253:90.0 254:49.0 255:885.0 256:154.0 257:59.0 258:30.0 259:139.0 260:21.0 261:152.0 262:36.0 263:35.0 265:58.0 266:20.0 267:40.0 269:12.0 270:8.0 271:6.0 272:1.0 273:90.0 274:93.0 275:356.0 276:51.0 277:27.0 278:20.0 281:142.0 282:33.0 283:121.0 284:51.0 287:37.0 288:37.0 289:50.0 291:26.0 295:26.0 297:27.0 299:61.0 301:15.0 302:67.0 303:65.0 304:32.0 305:16.0 309:15.0 313:13.0 314:27.0 315:22.0 316:6.0 318:25.0 320:5.0 321:3.0 323:30.0 327:48.0 328:17.0 329:81.0 330:21.0 332:10.0 336:1.0 337:21.0 339:5.0 340:18.0 341:8.0 342:27.0 344:26.0 345:12.0 347:10.0 350:15.0 352:1.0 354:78.0 355:150.0 356:348.0 357:1139.0 358:350.0 359:9.0 364:6.0 365:25.0 366:6.0 367:3.0 368:52.0 369:2.0 379:3.0 380:17.0 381:450.0 382:234.0 383:67.0 384:33.0 386:22.0 388:23.0 391:17.0 393:15.0 395:55.0 396:1119.0 397:519.0 398:108.0 399:9.0 404:21.0 409:21.0 411:18.0 416:40.0 418:27.0 423:21.0 429:17.0 432:23.0 434:5.0 437:2.0 439:23.0 440:12.0 441:19.0 444:21.0 447:8.0 453:2.0 457:16.0 458:30.0 470:10.0 471:99.0 472:88.0 474:6.0 476:17.0 478:18.0 480:6.0 481:6.0 485:33.0 486:298.0 487:263.0 488:96.0 490:18.0 493:1.0 495:11.0 222284 C01753 KZJWDPNRJALLNS-VJSFXXLFSA-N beta-alanine 435564 248 148 85:228.0 86:3117.0 87:240.0 90:32.0 93:32.0 95:19.0 99:386.0 100:1891.0 101:337.0 102:313.0 103:237.0 104:118.0 107:63.0 113:116.0 114:91.0 117:236.0 119:17.0 120:39.0 129:105.0 130:635.0 133:1533.0 134:301.0 135:92.0 137:24.0 142:51.0 146:224.0 147:2196.0 148:431.0 160:346.0 161:56.0 162:41.0 164:29.0 168:16.0 170:19.0 172:67.0 173:3.0 174:3380.0 175:583.0 176:292.0 181:27.0 187:19.0 188:94.0 189:42.0 199:15.0 202:47.0 203:21.0 211:16.0 213:22.0 214:43.0 229:20.0 232:136.0 236:20.0 241:13.0 247:23.0 248:2136.0 249:543.0 250:246.0 251:76.0 258:17.0 265:23.0 275:23.0 276:29.0 277:36.0 279:16.0 283:18.0 289:40.0 290:263.0 291:86.0 292:32.0 297:15.0 298:13.0 301:35.0 305:16.0 306:25.0 315:7.0 323:19.0 330:21.0 333:18.0 334:20.0 335:16.0 341:16.0 346:20.0 357:35.0 366:27.0 371:15.0 390:21.0 403:18.0 406:21.0 408:12.0 421:22.0 427:25.0 442:16.0 450:29.0 458:21.0 460:14.0 464:27.0 466:21.0 475:17.0 476:24.0 480:16.0 486:22.0 488:15.0 491:19.0 492:12.0 495:22.0 499:29.0 239 C00099 UCMIRNVEIXFBKS-UHFFFAOYSA-N benzoic acid 339067 179 36 86:343.0 87:342.0 88:702.0 89:324.0 90:144.0 91:469.0 93:84.0 95:73.0 98:224.0 101:459.0 102:419.0 103:2363.0 105:19922.0 106:1506.0 107:541.0 108:41.0 109:28.0 115:81.0 116:11012.0 117:1187.0 118:403.0 119:326.0 120:194.0 121:192.0 128:258.0 130:1267.0 131:785.0 132:5944.0 133:1178.0 134:622.0 135:12484.0 136:1522.0 137:356.0 139:52.0 144:953.0 146:581.0 149:399.0 158:68.0 159:237.0 160:66.0 161:45.0 163:48.0 167:18.0 169:14.0 178:46.0 179:11997.0 180:1513.0 181:445.0 182:55.0 184:37.0 188:108.0 193:73.0 194:797.0 195:74.0 219:190.0 234:165.0 237:19.0 255:24.0 270:29.0 271:17.0 286:14.0 287:14.0 289:27.0 291:17.0 292:21.0 297:17.0 298:13.0 320:16.0 324:22.0 329:13.0 330:27.0 347:33.0 350:16.0 390:23.0 396:23.0 399:21.0 402:25.0 409:21.0 433:19.0 443:28.0 445:12.0 447:16.0 460:17.0 462:12.0 478:20.0 486:23.0 492:29.0 497:16.0 243 C00180 WPYMKLBDIGXBTP-UHFFFAOYSA-N behenic acid 920648 117 46315 89:63.0 90:3.0 96:62.0 98:113.0 116:141.0 117:2302.0 118:208.0 121:9.0 123:25.0 129:995.0 130:112.0 131:119.0 132:880.0 133:179.0 135:29.0 136:5.0 137:25.0 142:23.0 143:98.0 145:236.0 146:32.0 148:40.0 149:92.0 150:14.0 151:20.0 159:48.0 171:13.0 173:12.0 176:19.0 185:40.0 187:53.0 195:1.0 196:10.0 200:36.0 202:12.0 205:33.0 216:10.0 219:5.0 226:7.0 227:15.0 231:24.0 235:4.0 241:33.0 243:42.0 247:17.0 258:1.0 275:1.0 289:17.0 292:22.0 296:7.0 307:2.0 313:20.0 321:14.0 327:5.0 329:4.0 340:10.0 341:15.0 343:6.0 346:3.0 348:5.0 353:22.0 365:6.0 366:1.0 374:6.0 376:6.0 378:8.0 381:14.0 390:5.0 395:7.0 396:29.0 397:228.0 398:125.0 399:53.0 406:16.0 411:7.0 412:37.0 413:47.0 414:5.0 426:25.0 433:13.0 435:10.0 457:4.0 461:15.0 470:14.0 475:9.0 477:9.0 487:7.0 492:15.0 8215 C08281 UKMSUNONTOPOIO-UHFFFAOYSA-N aspartic acid 480387 232 79 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 5960 C00049 CKLJMWTZIZZHCS-REOHCLBHSA-N asparagine 553078 188 146 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 6267 C00152 DCXYFEDJOCDNAF-REOHCLBHSA-N arachidonic acid 837115 91 64589 85:8972.0 88:4884.0 89:53747.0 90:12379.0 91:1986143.0 92:445814.0 93:1024668.0 94:368422.0 95:357548.0 96:41847.0 97:27251.0 103:48984.0 104:123674.0 105:867808.0 106:682595.0 107:374732.0 108:454293.0 109:137838.0 110:8677.0 111:1163.0 115:121297.0 117:1291545.0 118:216358.0 119:711032.0 120:374816.0 121:180393.0 122:78287.0 123:24472.0 127:6430.0 128:51855.0 129:620669.0 130:124204.0 131:502742.0 132:194088.0 133:396607.0 134:161515.0 135:137351.0 136:30040.0 137:13484.0 139:4079.0 141:58375.0 142:12821.0 143:113525.0 144:36299.0 145:361157.0 146:141879.0 147:31004.0 148:111728.0 149:42212.0 150:12941.0 151:17169.0 153:5343.0 155:52070.0 157:126146.0 159:165960.0 160:91700.0 161:139042.0 162:78707.0 163:24013.0 164:6398.0 165:10064.0 167:12174.0 168:1690.0 169:84795.0 170:17479.0 171:170016.0 172:26966.0 173:160013.0 175:144087.0 176:45085.0 177:8794.0 181:23088.0 182:6733.0 183:63794.0 184:14626.0 185:67512.0 186:18660.0 187:98992.0 188:41790.0 189:26174.0 190:3190.0 194:477.0 195:20139.0 197:75662.0 198:16144.0 199:55186.0 200:17331.0 201:92678.0 202:29604.0 203:11505.0 209:12044.0 210:812.0 211:20662.0 212:6201.0 213:32881.0 214:10300.0 215:83360.0 216:15850.0 218:47384.0 219:15319.0 220:5832.0 221:4679.0 222:180.0 223:22043.0 224:4828.0 225:11066.0 227:15326.0 228:5751.0 229:9293.0 230:1903.0 235:11487.0 236:2742.0 237:16920.0 238:43172.0 239:11464.0 240:1521.0 241:11180.0 242:12465.0 243:3069.0 247:3253.0 249:8100.0 250:3046.0 251:8052.0 252:6304.0 255:6725.0 256:2182.0 261:1744.0 263:5324.0 264:1203.0 265:6356.0 266:4882.0 267:4919.0 275:3773.0 276:998.0 277:6444.0 278:13014.0 279:5115.0 280:311.0 289:792.0 291:4069.0 292:4419.0 293:2779.0 294:1803.0 303:3008.0 305:14304.0 306:5626.0 317:1572.0 331:5236.0 332:1031.0 333:1662.0 345:4497.0 346:2416.0 359:6178.0 360:2762.0 369:645.0 370:199.0 371:2932.0 372:1019.0 374:2092.0 375:535.0 376:46.0 391:736.0 439:437.0 440:145.0 465:495.0 472:459.0 473:559.0 474:575.0 475:431.0 484:160.0 485:168.0 486:27.0 487:1.0 488:110.0 500:103.0 444899 C00219 YZXBAPSDXZZRGB-DOFZRALJSA-N arachidic acid 856421 117 291 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 10467 C06425 VKOBVWXKNCXXDE-UHFFFAOYSA-N aminomalonate 455754 218 413 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 100714 C00872 JINBYESILADKFW-UHFFFAOYSA-N alpha-aminoadipic acid 573295 260 125502 85:5171.0 86:2872.0 87:1853.0 88:805.0 89:1528.0 90:266.0 91:249.0 92:126.0 93:125.0 94:122.0 95:131.0 96:1290.0 97:581.0 98:6263.0 99:3004.0 100:22245.0 101:4204.0 102:2216.0 103:6429.0 104:717.0 105:691.0 106:54.0 107:157.0 108:1397.0 109:428.0 110:436.0 111:454.0 112:1270.0 113:1070.0 114:2235.0 115:12931.0 116:5935.0 117:5889.0 118:1058.0 119:1156.0 120:208.0 122:78.0 123:104.0 124:144.0 125:179.0 126:937.0 127:557.0 128:31549.0 129:30721.0 130:6109.0 131:8806.0 132:3177.0 133:8926.0 134:1583.0 135:853.0 136:143.0 137:108.0 138:335.0 139:247.0 140:389.0 141:417.0 142:1245.0 143:1149.0 144:608.0 145:1036.0 146:530.0 147:27436.0 148:4964.0 149:5016.0 150:646.0 151:380.0 152:393.0 153:184.0 154:4064.0 155:1122.0 156:1304.0 157:503.0 158:518.0 159:432.0 160:371.0 161:299.0 162:62.0 163:1222.0 164:226.0 165:101.0 168:379.0 169:185.0 170:5037.0 171:939.0 172:1788.0 173:588.0 174:1444.0 175:415.0 176:206.0 177:230.0 178:39.0 180:118.0 182:1359.0 183:309.0 184:164.0 186:171.0 187:125.0 188:1005.0 189:837.0 190:389.0 191:648.0 192:113.0 193:131.0 195:68.0 196:103.0 198:72.0 199:85.0 200:232.0 201:86.0 202:855.0 203:2392.0 204:1099.0 205:2197.0 206:518.0 207:380.0 212:122.0 213:28.0 214:69.0 215:204.0 216:527.0 217:33533.0 218:10537.0 219:3896.0 220:810.0 221:980.0 222:241.0 226:118.0 228:951.0 229:192.0 230:237.0 231:162.0 232:178.0 233:93.0 235:84.0 236:78.0 237:90.0 238:133.0 239:135.0 240:147.0 241:92.0 242:190.0 243:328.0 244:7338.0 245:1748.0 246:767.0 247:236.0 248:68.0 249:88.0 250:65.0 251:26.0 254:93.0 255:43.0 256:72.0 258:92.0 259:513.0 260:36204.0 261:8808.0 262:3440.0 263:592.0 264:96.0 271:45.0 272:2405.0 273:672.0 274:278.0 276:21.0 277:88.0 278:43.0 279:61.0 286:81.0 287:148.0 288:533.0 289:228.0 290:114.0 291:622.0 292:210.0 293:128.0 301:59.0 307:241.0 308:91.0 319:259.0 320:103.0 321:68.0 329:23.0 333:39.0 334:390.0 335:141.0 336:76.0 345:40.0 361:198.0 362:1308.0 363:600.0 364:269.0 365:52.0 376:88.0 377:651.0 378:257.0 379:138.0 380:70.0 397:33.0 458:53.0 472:15.0 494:19.0 92136 C00956 OYIFNHCXNCRBQI-BYPYZUCNSA-N allantoic acid 723539 259 33396 85:931.0 86:1013.0 87:7234.0 88:654.0 89:2054.0 90:248.0 91:98.0 94:95.0 95:142.0 96:47.0 97:165.0 98:350.0 99:2261.0 100:9472.0 101:4215.0 102:1387.0 103:3977.0 104:351.0 105:449.0 106:56.0 109:108.0 110:221.0 111:282.0 112:276.0 113:1431.0 114:799.0 115:1382.0 116:3650.0 117:7368.0 118:901.0 119:366.0 122:34.0 123:97.0 125:50.0 126:90.0 127:333.0 128:446.0 129:6623.0 130:1981.0 131:2146.0 132:1641.0 133:2519.0 134:247.0 135:35.0 137:164.0 138:22.0 139:104.0 140:135.0 141:447.0 142:319.0 143:1187.0 144:559.0 145:184.0 146:285.0 147:11169.0 148:1893.0 149:1161.0 150:112.0 151:28.0 152:36.0 153:179.0 154:394.0 155:391.0 156:333.0 157:2287.0 158:1288.0 159:528.0 160:217.0 161:143.0 163:114.0 164:7.0 167:111.0 168:138.0 169:277.0 170:368.0 171:1786.0 172:903.0 173:3096.0 175:366.0 179:57.0 180:22.0 181:42.0 182:57.0 183:199.0 184:334.0 185:345.0 186:624.0 187:524.0 188:513.0 189:5826.0 190:1068.0 191:603.0 194:6.0 195:126.0 196:100.0 197:124.0 198:126.0 199:70.0 200:648.0 201:481.0 202:3435.0 203:653.0 204:733.0 205:3442.0 206:656.0 207:246.0 209:73.0 210:160.0 211:146.0 212:139.0 213:544.0 214:190.0 215:211.0 216:151.0 217:1291.0 218:273.0 219:75.0 221:318.0 222:32.0 223:141.0 224:1.0 225:60.0 227:200.0 228:212.0 229:542.0 230:233.0 231:749.0 232:188.0 233:7.0 237:73.0 238:168.0 239:27.0 240:19.0 241:101.0 242:254.0 243:1576.0 244:483.0 245:219.0 246:87.0 247:34.0 251:11.0 253:7.0 255:204.0 256:68.0 257:101.0 258:327.0 259:5736.0 260:1352.0 261:570.0 262:80.0 267:37.0 269:134.0 271:113.0 273:20.0 274:534.0 275:236.0 276:17.0 277:35.0 280:14.0 281:36.0 282:13.0 283:270.0 284:142.0 285:235.0 286:44.0 287:39.0 291:89.0 292:17.0 295:70.0 296:8.0 297:1.0 298:16.0 300:27.0 301:37.0 303:40.0 305:50.0 307:32.0 311:79.0 313:61.0 314:139.0 315:16.0 319:1779.0 320:551.0 321:153.0 322:52.0 323:3.0 325:2.0 327:113.0 328:49.0 329:35.0 331:25.0 332:70.0 333:370.0 334:92.0 335:55.0 339:11.0 345:76.0 357:40.0 358:28.0 359:717.0 360:192.0 361:44.0 362:16.0 373:15.0 374:475.0 375:165.0 376:22.0 385:60.0 400:225.0 401:158.0 402:25.0 403:10.0 415:2.0 416:1.0 417:20.0 420:3.0 429:12.0 473:16.0 203 C00499 NUCLJNSWZCHRKL-UHFFFAOYSA-N alanine-alanine 522546 116 84119 85:1571.0 86:1791.0 87:1892.0 88:597.0 89:299.0 95:10.0 97:488.0 98:97.0 99:267.0 100:3094.0 101:1284.0 102:1277.0 103:1716.0 104:302.0 105:510.0 108:53.0 110:263.0 112:207.0 113:220.0 114:776.0 115:651.0 116:37705.0 117:5721.0 118:3529.0 119:241.0 120:197.0 125:76.0 127:526.0 128:398.0 129:613.0 130:922.0 131:3033.0 132:917.0 133:608.0 134:137.0 139:44.0 140:598.0 142:82.0 143:282.0 144:545.0 147:37556.0 148:6466.0 149:2720.0 150:94.0 154:137.0 155:55.0 156:1452.0 157:2155.0 158:2298.0 159:4.0 169:107.0 170:24.0 171:173.0 173:53.0 174:604.0 182:2.0 186:654.0 187:115.0 188:87.0 199:92.0 200:16.0 204:38.0 211:327.0 212:6.0 216:18.0 220:40.0 227:91.0 239:123.0 245:119.0 256:20.0 259:15.0 260:35.0 267:1.0 283:20.0 289:93.0 291:5.0 299:4.0 300:1.0 301:1.0 302:1.0 303:1.0 329:1.0 345:1.0 376:7.0 435:20.0 5484352 C00993 DEFJQIDDEAULHB-IMJSIDKUSA-N alanine 243971 116 34178 85:333.0 86:2106.0 87:467.0 88:280.0 89:5.0 90:53.0 91:138.0 92:168.0 93:215.0 94:1333.0 95:43.0 96:6.0 98:74.0 99:48.0 100:4652.0 101:1063.0 102:1419.0 103:3674.0 104:501.0 105:328.0 106:3.0 108:75.0 109:236.0 110:175.0 112:94.0 114:926.0 115:860.0 116:84295.0 117:10442.0 118:3671.0 119:545.0 120:126.0 121:65.0 122:38.0 123:90.0 124:32.0 125:42.0 126:107.0 127:278.0 128:1618.0 129:278.0 130:1195.0 131:1247.0 132:780.0 133:1866.0 135:398.0 136:368.0 137:39.0 139:7.0 142:27.0 143:261.0 144:292.0 146:372.0 147:16636.0 148:3001.0 149:1208.0 150:56.0 151:156.0 154:1.0 155:10.0 157:1.0 158:89.0 159:33.0 160:61.0 162:20.0 171:25.0 172:1.0 173:9.0 174:443.0 175:142.0 176:51.0 184:797.0 185:124.0 186:37.0 188:40.0 190:3379.0 191:874.0 192:270.0 193:28.0 196:4.0 199:308.0 200:18.0 201:15.0 202:49.0 204:8.0 211:32.0 213:27.0 218:1059.0 219:188.0 220:50.0 225:9.0 227:19.0 229:2.0 230:6.0 232:7.0 233:15.0 234:5.0 273:37.0 289:237.0 290:43.0 292:3.0 302:21.0 322:5.0 340:3.0 343:3.0 345:8.0 360:6.0 372:4.0 391:5.0 397:20.0 405:25.0 408:24.0 413:22.0 416:4.0 421:4.0 432:5.0 457:8.0 467:7.0 471:5.0 474:3.0 478:5.0 481:2.0 482:6.0 499:14.0 5950 C00041 QNAYBMKLOCPYGJ-REOHCLBHSA-N adenosine 918039 236 290 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 60961 C00212 OIRDTQYFTABQOQ-KQYNXXCUSA-N adenine 646534 264 1764 85:258.0 92:26.0 93:169.0 98:13.0 99:241.0 100:98.0 102:99.0 104:48.0 110:149.0 111:262.0 112:6.0 116:64.0 122:1.0 124:60.0 126:21.0 129:21.0 130:276.0 137:10.0 138:43.0 139:12.0 144:218.0 148:39.0 149:1110.0 150:48.0 152:17.0 153:364.0 157:26.0 158:2.0 160:15.0 162:52.0 164:56.0 165:208.0 166:57.0 167:27.0 180:42.0 192:582.0 202:3.0 205:36.0 206:131.0 219:65.0 221:9.0 223:14.0 225:69.0 226:52.0 235:9.0 237:68.0 238:3.0 255:145.0 264:2576.0 265:565.0 266:248.0 278:7.0 279:415.0 280:50.0 282:57.0 292:9.0 293:27.0 309:145.0 425:12.0 447:1.0 470:29.0 481:9.0 190 C00147 GFFGJBXGBJISGV-UHFFFAOYSA-N acetophenone NIST 238615 105 3524 86:906.0 88:164.0 89:151.0 90:168.0 91:361.0 93:122.0 100:74.0 101:78.0 105:13689.0 106:1307.0 107:1282.0 108:48.0 109:132.0 110:664.0 111:19.0 113:175.0 118:297.0 120:3526.0 121:255.0 122:31.0 123:5.0 124:44.0 130:1267.0 134:1971.0 135:186.0 136:84.0 137:138.0 140:164.0 143:283.0 144:14.0 146:236.0 151:431.0 152:157.0 153:77.0 154:24.0 155:143.0 164:6.0 167:4.0 170:21.0 173:13.0 179:24.0 184:501.0 186:37.0 199:285.0 203:30.0 207:37.0 208:47.0 212:19.0 213:2.0 217:31.0 219:40.0 220:41.0 224:34.0 226:15.0 240:10.0 244:350.0 245:20.0 246:8.0 248:34.0 252:4.0 256:1.0 262:78.0 263:23.0 266:4.0 268:22.0 269:9.0 272:8.0 274:24.0 277:1.0 281:16.0 282:27.0 292:19.0 299:19.0 300:28.0 303:19.0 307:10.0 308:9.0 310:12.0 314:15.0 317:1.0 322:4.0 338:5.0 340:49.0 347:15.0 354:13.0 370:14.0 374:1.0 379:22.0 381:17.0 388:20.0 392:9.0 394:2.0 400:29.0 408:21.0 409:1.0 412:9.0 418:5.0 422:10.0 424:6.0 428:2.0 431:8.0 433:5.0 437:52.0 443:6.0 450:7.0 451:1.0 465:28.0 473:19.0 487:1.0 497:23.0 7410 C07113 KWOLFJPFCHCOCG-UHFFFAOYSA-N 7-methylguanine NIST 768706 294 31651 85:262.0 86:94.0 90:13.0 93:4.0 94:3.0 95:30.0 98:44.0 99:972.0 100:521.0 101:141.0 102:55.0 110:97.0 111:141.0 112:12.0 113:8.0 114:24.0 115:22.0 117:134.0 123:31.0 124:48.0 125:597.0 128:42.0 129:29.0 130:588.0 131:283.0 132:12.0 138:11.0 139:46.0 140:31.0 141:31.0 143:15.0 144:12.0 145:13.0 147:46.0 150:9.0 151:57.0 153:14.0 155:25.0 156:3.0 157:93.0 158:174.0 159:10.0 168:11.0 169:21.0 171:300.0 172:45.0 173:44.0 179:23.0 180:1241.0 181:130.0 182:70.0 183:31.0 188:109.0 189:15.0 196:3.0 197:2.0 200:16.0 202:17.0 203:12.0 204:33.0 206:13.0 217:41.0 218:102.0 219:14.0 220:113.0 221:52.0 222:24.0 231:30.0 236:28.0 237:12.0 242:6.0 246:6.0 247:25.0 262:2.0 264:2.0 273:45.0 274:15.0 276:19.0 278:58.0 279:16.0 291:10.0 292:117.0 293:72.0 294:2442.0 295:644.0 296:231.0 297:34.0 307:14.0 308:52.0 309:300.0 310:85.0 311:1.0 313:2.0 316:9.0 320:4.0 322:21.0 327:9.0 334:7.0 351:6.0 367:8.0 378:1.0 380:224.0 381:73.0 382:43.0 385:2.0 394:13.0 395:78.0 396:14.0 397:9.0 406:1.0 417:9.0 459:6.0 470:1.0 476:4.0 479:14.0 487:1.0 498:3.0 11361 C02242 FZWGECJQACGGTI-UHFFFAOYSA-N 6-deoxyglucose 573663 117 85102 85:1382.0 86:894.0 87:839.0 88:367.0 89:5317.0 90:407.0 91:305.0 95:82.0 96:126.0 97:153.0 98:192.0 99:868.0 100:2605.0 101:2321.0 102:1181.0 103:5551.0 104:561.0 105:2504.0 106:242.0 107:146.0 108:149.0 109:70.0 110:120.0 111:250.0 112:338.0 113:533.0 114:1548.0 115:2124.0 116:1054.0 117:90320.0 118:9236.0 119:3823.0 120:191.0 121:50.0 122:58.0 124:133.0 125:98.0 126:205.0 127:703.0 128:771.0 129:7381.0 130:1805.0 131:6409.0 132:758.0 133:6297.0 134:747.0 135:454.0 136:87.0 138:56.0 140:110.0 141:165.0 142:406.0 143:1372.0 144:222.0 145:539.0 146:87.0 147:16936.0 148:2614.0 149:1943.0 150:187.0 151:106.0 153:47.0 154:169.0 155:134.0 156:151.0 157:319.0 158:315.0 159:88.0 160:14702.0 161:4245.0 162:809.0 163:760.0 164:109.0 166:27.0 167:55.0 168:55.0 169:41.0 170:140.0 171:131.0 172:213.0 173:328.0 177:153.0 178:62.0 179:37.0 180:55.0 181:90.0 182:169.0 183:60.0 184:60.0 185:30.0 186:123.0 187:37.0 188:87.0 189:1535.0 190:377.0 191:1234.0 192:224.0 193:119.0 194:58.0 198:96.0 199:45.0 200:105.0 201:720.0 202:203.0 203:1191.0 204:1881.0 205:1238.0 206:313.0 207:232.0 210:32.0 211:16.0 212:97.0 214:92.0 215:145.0 216:437.0 217:3845.0 218:886.0 219:2084.0 220:350.0 221:456.0 222:90.0 223:70.0 224:40.0 225:48.0 226:31.0 227:32.0 228:258.0 229:128.0 230:129.0 231:806.0 232:323.0 233:908.0 234:485.0 235:139.0 236:50.0 237:25.0 238:27.0 240:41.0 241:46.0 242:34.0 243:97.0 244:282.0 245:141.0 246:142.0 247:70.0 248:54.0 249:28.0 251:24.0 253:39.0 254:46.0 256:177.0 257:50.0 258:72.0 259:29.0 260:472.0 261:123.0 262:139.0 263:25.0 265:35.0 267:19.0 270:87.0 272:95.0 273:65.0 274:302.0 275:84.0 276:42.0 277:3097.0 278:844.0 279:388.0 280:98.0 281:46.0 283:40.0 284:42.0 285:34.0 286:57.0 287:42.0 288:56.0 290:48.0 291:244.0 292:95.0 293:171.0 294:58.0 295:15.0 296:33.0 297:42.0 299:23.0 300:18.0 301:35.0 302:79.0 304:100.0 305:238.0 306:128.0 307:292.0 308:69.0 309:47.0 310:50.0 311:41.0 312:14.0 313:23.0 315:38.0 316:40.0 317:32.0 318:38.0 319:243.0 320:114.0 321:873.0 322:282.0 323:137.0 324:20.0 325:31.0 326:32.0 328:23.0 330:34.0 332:32.0 333:60.0 334:52.0 335:35.0 337:26.0 340:21.0 342:36.0 343:24.0 344:51.0 346:31.0 348:25.0 349:20.0 350:38.0 352:20.0 355:26.0 359:28.0 362:41.0 363:29.0 364:153.0 366:42.0 369:33.0 374:25.0 375:24.0 376:30.0 377:60.0 382:31.0 383:44.0 386:40.0 387:33.0 393:36.0 394:44.0 395:33.0 398:23.0 403:24.0 406:46.0 408:22.0 409:31.0 410:28.0 411:24.0 415:25.0 418:28.0 419:34.0 421:12.0 424:25.0 425:41.0 427:36.0 428:32.0 430:18.0 431:26.0 432:23.0 435:27.0 439:14.0 443:30.0 446:28.0 451:20.0 452:23.0 455:15.0 458:29.0 459:23.0 460:31.0 464:30.0 468:48.0 475:37.0 476:37.0 478:19.0 479:34.0 483:28.0 494:25.0 499:49.0 441480 C08352 SHZGCJCMOBCMKK-DVKNGEFBSA-N 5'-deoxy-5'-methylthioadenosine 967036 236 21821 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 439176 C00170 WUUGFSXJNOTRMR-IOSLPCCCSA-N 5-aminovaleric acid 536657 174 1698 85:189.0 86:2159.0 87:251.0 97:75.0 98:42.0 99:58.0 100:1189.0 101:180.0 102:422.0 107:116.0 109:25.0 112:223.0 114:52.0 115:46.0 116:194.0 117:280.0 123:29.0 125:1.0 126:134.0 128:21.0 129:828.0 130:249.0 131:289.0 132:190.0 133:45.0 135:16.0 146:99.0 148:253.0 152:19.0 154:184.0 156:230.0 157:40.0 158:71.0 160:40.0 170:64.0 172:165.0 174:8981.0 175:1547.0 176:642.0 177:54.0 186:31.0 188:42.0 192:384.0 193:33.0 195:1.0 198:27.0 200:625.0 201:121.0 202:86.0 218:6.0 219:369.0 220:128.0 221:13.0 226:6.0 228:130.0 230:59.0 232:4.0 241:35.0 244:82.0 260:20.0 272:53.0 275:35.0 312:6.0 318:150.0 319:46.0 320:50.0 325:6.0 355:3.0 358:2.0 383:6.0 389:15.0 399:1.0 407:18.0 415:3.0 425:3.0 439:16.0 491:2.0 138 C00431 JJMDCOVWQOJGCB-UHFFFAOYSA-N 4-pyridoxic acid 673225 309 34098 88:70.0 91:240.0 92:181.0 93:158.0 95:300.0 97:217.0 98:58.0 99:395.0 100:204.0 103:353.0 104:105.0 105:182.0 107:611.0 108:32.0 109:103.0 110:16.0 111:145.0 112:85.0 114:48.0 115:227.0 116:40.0 117:178.0 118:125.0 119:429.0 120:1308.0 121:87.0 122:83.0 123:102.0 124:82.0 125:22.0 131:794.0 132:173.0 133:1755.0 134:266.0 135:202.0 136:177.0 137:151.0 138:40.0 140:39.0 142:128.0 143:145.0 144:81.0 145:3.0 146:15.0 147:8106.0 148:1983.0 149:952.0 150:168.0 151:109.0 152:68.0 157:116.0 158:45.0 159:29.0 160:11.0 162:227.0 163:75.0 164:199.0 171:63.0 175:593.0 176:188.0 177:120.0 178:483.0 179:2165.0 180:272.0 181:134.0 190:30.0 191:241.0 192:389.0 193:329.0 194:81.0 195:7.0 196:5.0 202:17.0 206:4.0 207:194.0 208:92.0 210:10.0 213:8.0 219:67.0 220:53.0 221:212.0 222:4136.0 223:755.0 224:88.0 228:3.0 234:4.0 236:232.0 237:27.0 238:23.0 241:46.0 249:30.0 250:40.0 251:40.0 252:35.0 266:5085.0 267:1671.0 268:491.0 269:35.0 280:639.0 281:374.0 282:121.0 294:121.0 295:15.0 296:3379.0 297:799.0 298:195.0 309:5126.0 310:1311.0 311:413.0 312:51.0 314:97.0 341:23.0 383:38.0 384:1535.0 385:435.0 386:215.0 398:232.0 399:330.0 400:33.0 401:21.0 452:17.0 6723 C00847 HXACOUQIXZGNBF-UHFFFAOYSA-N 4-hydroxyphenylacetic acid 542795 179 31555 85:74.0 89:848.0 90:484.0 91:340.0 93:30.0 95:3.0 97:50.0 98:40.0 101:1.0 102:542.0 104:207.0 105:301.0 107:207.0 109:9.0 112:6.0 113:36.0 114:37.0 116:22.0 117:97.0 119:14.0 121:91.0 123:17.0 130:32.0 133:307.0 134:89.0 135:516.0 136:71.0 137:25.0 142:12.0 145:27.0 147:753.0 149:559.0 150:125.0 151:12.0 153:1.0 161:273.0 162:35.0 163:909.0 164:2215.0 165:409.0 166:53.0 169:9.0 171:18.0 172:6.0 175:71.0 177:262.0 178:67.0 179:2734.0 180:359.0 181:83.0 184:195.0 190:18.0 191:342.0 193:6.0 196:10.0 200:3.0 201:4.0 203:4.0 205:38.0 206:14.0 208:10.0 209:68.0 210:15.0 215:13.0 222:2.0 225:115.0 226:3.0 230:8.0 237:84.0 238:9.0 245:16.0 246:2.0 252:1115.0 253:385.0 254:111.0 255:21.0 259:4.0 265:17.0 273:2.0 281:659.0 282:143.0 283:27.0 289:1.0 296:636.0 297:193.0 298:67.0 305:3.0 306:16.0 315:9.0 316:2.0 321:8.0 322:1.0 333:12.0 334:5.0 335:20.0 336:7.0 337:2.0 344:13.0 348:7.0 350:1.0 373:1.0 423:1.0 447:3.0 457:5.0 470:6.0 486:4.0 496:15.0 127 C00642 XQXPVVBIMDBYFF-UHFFFAOYSA-N 4-hydroxycinnamic acid 674616 219 18344 85:285.0 86:47.0 87:121.0 88:438.0 89:864.0 90:289.0 91:428.0 92:82.0 93:28.0 95:131.0 97:29.0 98:43.0 99:28.0 100:9.0 101:300.0 102:497.0 103:743.0 104:43.0 105:190.0 106:31.0 107:61.0 109:80.0 110:11.0 114:56.0 115:958.0 116:264.0 117:909.0 118:346.0 119:211.0 120:37.0 121:141.0 122:34.0 124:7.0 125:95.0 128:23.0 129:539.0 130:117.0 131:283.0 132:208.0 133:476.0 134:53.0 135:364.0 136:14.0 137:25.0 139:782.0 140:25.0 141:63.0 142:70.0 143:163.0 144:67.0 145:362.0 146:126.0 147:936.0 148:315.0 149:169.0 150:63.0 151:25.0 157:129.0 159:197.0 160:74.0 161:277.0 162:23.0 163:15.0 169:69.0 170:47.0 172:19.0 173:30.0 174:52.0 175:519.0 176:122.0 177:224.0 178:7.0 179:1037.0 180:149.0 181:5.0 182:5.0 185:69.0 186:23.0 189:83.0 190:107.0 191:471.0 192:299.0 193:39.0 194:10.0 201:5.0 203:525.0 204:218.0 205:85.0 208:7.0 209:9.0 210:22.0 212:3.0 216:24.0 217:716.0 218:97.0 219:3716.0 220:783.0 221:230.0 222:18.0 223:247.0 224:57.0 225:14.0 229:13.0 231:9.0 233:336.0 234:112.0 235:23.0 237:3.0 243:63.0 245:27.0 247:18.0 248:11.0 249:2291.0 250:588.0 251:242.0 252:67.0 255:49.0 271:3.0 272:6.0 280:3.0 287:12.0 292:6.0 293:2830.0 294:820.0 295:276.0 296:54.0 299:41.0 300:11.0 303:15.0 307:123.0 308:1654.0 309:405.0 310:167.0 317:10.0 326:10.0 333:20.0 335:5.0 342:1.0 361:94.0 362:7.0 363:35.0 380:5.0 394:12.0 397:13.0 404:3.0 417:1.0 437:7.0 637542 C00811 NGSWKAQJJWESNS-ZZXKWVIFSA-N 4-hydroxybutyric acid 325027 233 85123 85:1473.0 86:1030.0 88:1141.0 90:78.0 97:88.0 99:1509.0 100:534.0 101:1470.0 102:152.0 103:1274.0 104:135.0 105:287.0 109:555.0 110:127.0 111:131.0 113:83.0 115:915.0 116:653.0 117:10011.0 118:922.0 119:717.0 129:821.0 130:174.0 131:930.0 132:466.0 133:1873.0 134:148.0 143:2878.0 144:298.0 147:42121.0 148:6583.0 149:3200.0 150:406.0 151:85.0 157:102.0 187:41.0 192:99.0 204:836.0 205:197.0 222:17.0 233:4427.0 234:653.0 235:99.0 240:17.0 253:16.0 282:37.0 304:23.0 307:32.0 340:19.0 350:18.0 403:16.0 411:20.0 431:18.0 459:15.0 463:24.0 494:12.0 498:19.0 10413 C00989 SJZRECIVHVDYJC-UHFFFAOYSA-N 4-hydroxybenzoate 537925 223 34016 85:234.0 86:343.0 87:138.0 88:10.0 89:445.0 90:153.0 91:1213.0 92:426.0 94:40.0 95:138.0 97:24.0 99:110.0 100:926.0 102:103.0 103:924.0 104:382.0 105:205.0 107:273.0 108:181.0 109:237.0 110:52.0 111:54.0 112:151.0 113:137.0 114:118.0 115:619.0 116:25.0 117:1204.0 118:246.0 119:2.0 120:165.0 121:272.0 122:78.0 126:804.0 128:1.0 129:116.0 130:67.0 131:85.0 132:195.0 133:25.0 134:349.0 135:418.0 136:184.0 137:84.0 138:18.0 140:177.0 143:243.0 144:24.0 145:22.0 146:102.0 147:1669.0 148:27.0 149:544.0 150:150.0 151:315.0 153:6.0 155:105.0 156:84.0 157:117.0 158:5.0 160:51.0 161:5.0 163:60.0 168:39.0 169:15.0 170:45.0 171:255.0 172:32.0 173:40.0 175:77.0 176:14.0 177:94.0 178:10.0 179:323.0 180:75.0 181:25.0 182:69.0 184:172.0 185:24.0 186:1.0 188:11.0 189:142.0 190:115.0 191:10.0 192:1864.0 193:2811.0 194:522.0 195:263.0 199:182.0 202:40.0 204:182.0 205:67.0 206:37.0 207:148.0 208:12.0 210:26.0 212:34.0 215:125.0 216:23.0 218:2562.0 219:796.0 220:302.0 221:15.0 222:3.0 223:3496.0 224:788.0 225:234.0 226:45.0 228:18.0 230:64.0 231:335.0 232:148.0 233:18.0 235:12.0 236:5.0 237:28.0 241:46.0 242:40.0 243:21.0 244:1.0 245:2.0 246:4.0 248:25.0 252:32.0 256:159.0 258:158.0 259:186.0 261:146.0 263:2.0 266:142.0 267:3126.0 268:862.0 269:277.0 270:60.0 271:18.0 272:267.0 273:92.0 274:28.0 275:85.0 276:59.0 277:2.0 278:1.0 281:101.0 282:571.0 283:128.0 284:27.0 289:267.0 290:47.0 291:47.0 292:13.0 293:26.0 294:5.0 295:1.0 299:29.0 301:47.0 305:8.0 306:2.0 307:1.0 314:62.0 318:7.0 320:34.0 321:1.0 329:40.0 333:4.0 334:4.0 338:7.0 349:15.0 351:10.0 354:10.0 359:17.0 361:12.0 362:7.0 364:8.0 366:2.0 371:18.0 383:14.0 385:22.0 389:7.0 390:16.0 391:58.0 394:13.0 398:30.0 406:1.0 412:31.0 414:10.0 421:1.0 423:18.0 424:2.0 425:1.0 434:5.0 439:2.0 445:10.0 446:1.0 458:9.0 463:6.0 466:2.0 470:7.0 471:13.0 473:18.0 477:7.0 483:1.0 484:14.0 485:7.0 487:4.0 489:2.0 492:47.0 494:1.0 500:24.0 135 C00156 FJKROLUGYXJWQN-UHFFFAOYSA-N 4-aminobutyric acid 488730 304 1842 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 99:2673.0 100:23284.0 101:4921.0 102:4701.0 103:1487.0 104:675.0 105:715.0 106:24.0 107:184.0 108:203.0 109:406.0 110:716.0 111:335.0 112:2089.0 113:1884.0 114:3527.0 115:3212.0 116:3300.0 117:5040.0 118:1020.0 119:1376.0 120:195.0 121:54.0 122:39.0 123:55.0 124:233.0 125:201.0 126:695.0 127:750.0 128:1904.0 129:2479.0 130:8748.0 131:8086.0 132:2534.0 133:10377.0 134:1719.0 135:870.0 136:287.0 137:75.0 138:111.0 139:163.0 140:2627.0 141:840.0 142:9851.0 143:11539.0 144:2963.0 145:1333.0 146:4278.0 147:64119.0 148:10687.0 149:6221.0 150:736.0 151:258.0 152:20.0 153:184.0 154:376.0 155:175.0 157:599.0 158:3264.0 159:640.0 160:649.0 161:355.0 162:92.0 164:120.0 165:15.0 166:19.0 168:48.0 169:168.0 170:650.0 171:1117.0 172:5187.0 173:1311.0 174:125497.0 175:23155.0 176:10451.0 177:1324.0 178:203.0 180:107.0 182:126.0 183:582.0 184:249.0 185:169.0 186:1005.0 187:500.0 188:204.0 189:23.0 190:114.0 191:158.0 192:46.0 193:38.0 195:38.0 198:129.0 199:12.0 200:757.0 201:218.0 202:70.0 203:55.0 204:346.0 205:112.0 206:143.0 207:132.0 208:32.0 209:45.0 211:62.0 212:18.0 213:85.0 214:2330.0 215:446.0 216:8413.0 217:1722.0 218:833.0 219:855.0 220:154.0 221:494.0 222:331.0 223:139.0 224:65.0 225:52.0 226:139.0 228:142.0 229:5.0 230:674.0 231:271.0 232:431.0 234:73.0 235:7.0 236:154.0 237:484.0 238:156.0 239:41.0 241:7.0 242:12.0 244:81.0 246:3528.0 247:734.0 248:332.0 249:37.0 250:7.0 252:51.0 254:11.0 256:13.0 264:45.0 268:57.0 273:3.0 275:67.0 276:215.0 278:14.0 279:44.0 281:6.0 283:102.0 288:175.0 289:6.0 294:65.0 295:66.0 297:31.0 299:116.0 300:61.0 302:34.0 303:76.0 304:15710.0 305:4628.0 306:2240.0 307:385.0 308:148.0 314:97.0 318:5.0 323:19.0 325:31.0 326:4.0 341:50.0 342:25.0 343:26.0 345:2.0 351:61.0 352:28.0 355:53.0 371:319.0 372:88.0 394:11.0 449:2.0 454:8.0 475:13.0 483:13.0 487:14.0 119 C00334 BTCSSZJGUNDROE-UHFFFAOYSA-N 3-phenyllactic acid 516011 193 113643 90:151.0 91:4047.0 92:276.0 93:36.0 101:283.0 103:861.0 104:675.0 105:348.0 115:199.0 117:554.0 118:76.0 119:236.0 120:23.0 121:151.0 123:19.0 131:1334.0 132:204.0 133:1618.0 134:213.0 135:228.0 137:22.0 144:30.0 147:9562.0 148:1737.0 149:951.0 150:54.0 161:262.0 163:188.0 164:41.0 169:74.0 175:49.0 176:17.0 177:84.0 178:39.0 190:53.0 191:160.0 192:127.0 193:7922.0 194:979.0 195:193.0 205:277.0 217:136.0 218:26.0 219:350.0 220:1026.0 221:153.0 222:28.0 226:29.0 232:19.0 251:15.0 267:371.0 268:120.0 269:30.0 283:16.0 295:194.0 296:48.0 297:24.0 350:16.0 362:15.0 363:22.0 371:17.0 387:22.0 401:18.0 444:17.0 482:14.0 3848 VOXXWSYKYCBWHO-UHFFFAOYSA-N 3-hydroxybutyric acid 278632 191 145501 85:131.0 87:1473.0 88:6305.0 89:1090.0 90:120.0 91:68.0 95:57.0 96:101.0 98:187.0 99:1246.0 100:1071.0 101:2671.0 102:480.0 105:239.0 112:38.0 113:234.0 115:3134.0 116:423.0 117:29724.0 118:3054.0 119:1586.0 121:72.0 125:44.0 128:13.0 129:229.0 130:4368.0 131:1815.0 132:261.0 133:5879.0 134:969.0 135:540.0 139:28.0 141:46.0 144:210.0 146:140.0 147:40360.0 148:7485.0 149:5505.0 150:460.0 151:191.0 157:184.0 158:83.0 159:121.0 160:20.0 162:28.0 164:53.0 169:16.0 175:109.0 176:62.0 181:25.0 182:37.0 183:21.0 184:174.0 185:51.0 187:19.0 189:1140.0 190:116.0 191:11389.0 192:2259.0 193:1024.0 194:123.0 195:53.0 196:35.0 197:13.0 202:20.0 203:62.0 204:835.0 205:107.0 206:112.0 211:31.0 212:25.0 224:10.0 226:17.0 228:18.0 231:126.0 233:2613.0 234:973.0 235:461.0 238:9.0 242:10.0 248:19.0 252:32.0 256:8.0 272:17.0 284:37.0 286:7.0 287:19.0 289:21.0 293:11.0 298:32.0 306:19.0 314:22.0 315:18.0 316:15.0 318:26.0 326:34.0 330:17.0 332:15.0 338:7.0 360:5.0 367:19.0 371:33.0 377:14.0 381:24.0 382:11.0 386:32.0 390:23.0 395:25.0 398:32.0 400:15.0 402:32.0 412:11.0 415:33.0 418:24.0 422:10.0 424:6.0 429:37.0 440:18.0 447:12.0 448:21.0 450:33.0 453:10.0 454:27.0 458:13.0 459:18.0 462:35.0 466:15.0 471:15.0 479:15.0 483:25.0 485:18.0 486:34.0 493:32.0 494:38.0 495:27.0 497:30.0 92135 C01089 WHBMMWSBFZVSSR-GSVOUGTGSA-N 3-hydroxybenzoic acid 507599 267 125835 87:158.0 88:65.0 89:1516.0 90:603.0 91:5819.0 92:1803.0 93:476.0 94:59.0 95:610.0 96:132.0 97:398.0 98:223.0 103:916.0 104:798.0 105:1461.0 106:183.0 107:564.0 108:48.0 109:168.0 111:447.0 112:338.0 115:345.0 118:337.0 119:954.0 120:279.0 121:715.0 122:708.0 123:258.0 124:49.0 125:81.0 126:3555.0 127:92.0 130:33.0 131:633.0 132:72.0 133:1525.0 134:357.0 135:2141.0 136:320.0 137:291.0 147:1505.0 148:496.0 149:2869.0 150:443.0 151:1358.0 152:142.0 163:293.0 164:112.0 165:1585.0 166:502.0 167:118.0 175:22.0 177:624.0 178:120.0 179:455.0 180:46.0 181:144.0 191:117.0 193:8571.0 194:1466.0 195:533.0 196:67.0 197:33.0 207:914.0 208:234.0 209:203.0 220:12.0 221:90.0 223:10942.0 224:2193.0 225:786.0 226:85.0 243:184.0 251:37.0 266:66.0 267:14536.0 268:3279.0 269:1162.0 270:163.0 275:13.0 279:29.0 281:77.0 282:4096.0 283:922.0 284:330.0 285:44.0 476:21.0 7420 C00587 IJFXRHURBJZNAO-UHFFFAOYSA-N 3-hydroxy-3-methylglutaric acid 521554 247 32000 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 1662 C03761 NPOAOTPXWNWTSH-UHFFFAOYSA-N 3-aminoisobutyric acid 452655 248 12265 85:597.0 86:13016.0 87:1490.0 88:949.0 89:797.0 90:166.0 92:362.0 93:86.0 98:30.0 100:7092.0 101:1294.0 102:1025.0 103:128.0 105:276.0 107:6192.0 108:70.0 112:39.0 113:827.0 114:1152.0 115:687.0 116:561.0 117:328.0 118:776.0 119:537.0 120:118.0 122:127.0 125:28.0 126:183.0 129:421.0 131:2577.0 132:376.0 133:6354.0 135:228.0 136:597.0 140:81.0 142:450.0 144:69.0 145:74.0 146:715.0 147:7387.0 148:1511.0 149:542.0 151:121.0 152:87.0 158:252.0 160:1872.0 161:301.0 162:163.0 166:2.0 170:16.0 171:53.0 172:544.0 173:152.0 174:33683.0 175:6070.0 176:2590.0 177:87.0 178:94.0 180:130.0 184:1172.0 185:815.0 186:1113.0 187:133.0 188:101.0 190:63.0 200:22.0 201:90.0 203:19.0 204:145.0 214:6.0 216:59.0 231:12.0 236:6.0 246:209.0 248:7590.0 249:2043.0 250:857.0 251:161.0 252:25.0 288:23.0 302:46.0 304:1925.0 305:450.0 306:289.0 307:16.0 316:16.0 341:43.0 353:3.0 355:39.0 368:2.0 384:32.0 404:28.0 475:38.0 64956 C05145 QCHPKSFMDHPSNR-UHFFFAOYSA-N 3,6-anhydro-D-glucose 587617 231 16782 85:2651.0 86:1379.0 87:3019.0 88:1300.0 89:25434.0 90:2285.0 91:1263.0 92:115.0 93:1209.0 94:1132.0 95:14971.0 96:2959.0 97:1423.0 98:4240.0 99:2750.0 100:4219.0 101:13829.0 102:3622.0 103:44711.0 104:3976.0 105:12724.0 106:1217.0 107:496.0 108:481.0 109:489.0 110:986.0 111:2472.0 112:1444.0 113:1770.0 114:861.0 115:3085.0 116:3634.0 117:19400.0 118:2401.0 119:3534.0 120:636.0 121:1755.0 122:419.0 123:1026.0 124:632.0 125:942.0 126:4905.0 127:2074.0 128:772.0 129:8410.0 130:2343.0 131:8266.0 132:1452.0 133:27985.0 134:3395.0 135:2012.0 136:259.0 137:632.0 138:244.0 139:1111.0 140:703.0 141:981.0 142:49547.0 143:11199.0 144:3178.0 145:1077.0 146:771.0 147:54305.0 148:7928.0 149:5931.0 150:452.0 151:575.0 152:518.0 153:1390.0 154:911.0 155:551.0 156:867.0 157:2625.0 158:862.0 159:654.0 160:132.0 161:359.0 163:2683.0 164:408.0 165:380.0 166:363.0 167:3730.0 168:1362.0 169:3253.0 170:1572.0 171:1084.0 172:879.0 173:646.0 174:599.0 175:1041.0 176:217.0 177:246.0 178:20.0 179:275.0 180:223.0 181:598.0 182:331.0 183:473.0 184:279.0 185:757.0 186:193.0 187:226.0 188:46.0 189:2511.0 190:718.0 191:3181.0 192:667.0 193:2697.0 194:630.0 195:687.0 196:265.0 197:907.0 198:1286.0 199:4191.0 200:1611.0 201:3973.0 202:571.0 203:850.0 204:2091.0 205:7239.0 206:1334.0 207:851.0 208:107.0 209:123.0 210:364.0 211:539.0 212:1314.0 213:661.0 214:340.0 215:724.0 216:339.0 217:13699.0 218:2906.0 219:1369.0 220:262.0 221:1039.0 222:133.0 223:159.0 225:1041.0 226:511.0 227:369.0 228:148.0 229:235.0 230:541.0 231:85501.0 232:13973.0 233:4414.0 234:477.0 235:92.0 239:84.0 240:42.0 241:1376.0 242:564.0 243:2034.0 244:422.0 245:772.0 246:100.0 247:21.0 248:55.0 254:16.0 255:85.0 256:171.0 257:1595.0 258:277.0 259:274.0 260:33.0 261:33.0 263:19.0 264:12.0 265:86.0 266:158.0 267:86.0 268:5.0 269:140.0 270:21.0 271:294.0 272:100.0 273:675.0 274:104.0 275:55.0 277:719.0 278:193.0 279:43.0 282:1.0 283:41.0 284:166.0 285:296.0 286:191.0 287:184.0 288:8.0 289:23.0 290:28.0 291:237.0 292:4260.0 293:969.0 294:480.0 295:234.0 298:12.0 300:138.0 301:100.0 302:64.0 303:79.0 304:7.0 305:469.0 306:244.0 307:2810.0 308:716.0 309:345.0 310:163.0 314:13.0 315:2601.0 316:745.0 317:356.0 318:45.0 319:583.0 320:169.0 321:51.0 322:15.0 323:13.0 325:11.0 331:725.0 332:265.0 333:4115.0 334:1154.0 335:507.0 336:72.0 346:181.0 347:157.0 348:7.0 352:9.0 362:2.0 373:20.0 374:50.0 375:12.0 377:1.0 393:245.0 394:108.0 404:110.0 405:1050.0 406:479.0 407:158.0 408:44.0 421:569.0 422:191.0 423:69.0 424:14.0 427:5.0 466:16.0 475:2.0 478:2.0 16069993 C06478 WZYRMLAWNVOIEX-SLPGGIOYSA-N 3,6-anhydro-D-galactose 588886 231 102714 85:192.0 86:135.0 87:64.0 88:217.0 89:4369.0 90:296.0 91:328.0 92:63.0 93:171.0 94:173.0 95:2021.0 96:291.0 97:94.0 98:608.0 99:333.0 100:613.0 101:2506.0 102:326.0 103:4816.0 104:494.0 105:1735.0 106:197.0 107:96.0 108:60.0 109:30.0 110:66.0 111:435.0 112:245.0 113:287.0 114:68.0 115:458.0 116:580.0 117:2812.0 118:407.0 119:583.0 121:215.0 122:64.0 123:123.0 124:59.0 125:104.0 126:952.0 127:256.0 128:211.0 129:666.0 130:92.0 131:1314.0 132:201.0 133:4904.0 134:464.0 135:416.0 137:76.0 138:13.0 139:173.0 140:123.0 141:91.0 142:8329.0 143:1466.0 144:307.0 145:124.0 146:19.0 147:8079.0 148:1189.0 149:694.0 150:73.0 151:29.0 153:111.0 154:58.0 156:138.0 157:95.0 158:116.0 159:102.0 160:51.0 161:56.0 162:28.0 163:346.0 164:33.0 166:59.0 167:546.0 168:144.0 169:430.0 170:278.0 171:26.0 172:144.0 173:89.0 174:98.0 175:117.0 179:36.0 180:52.0 181:128.0 182:20.0 183:10.0 184:70.0 185:81.0 186:14.0 187:11.0 188:7.0 189:237.0 190:91.0 191:407.0 192:84.0 194:34.0 195:99.0 196:85.0 197:4.0 198:49.0 199:733.0 200:354.0 201:576.0 202:79.0 203:19.0 204:278.0 205:1083.0 206:213.0 207:110.0 210:47.0 211:54.0 212:102.0 213:79.0 214:57.0 215:8.0 216:58.0 217:1059.0 218:154.0 219:91.0 220:16.0 225:181.0 226:103.0 227:96.0 228:43.0 230:47.0 231:15504.0 232:2690.0 233:844.0 234:88.0 239:8.0 241:36.0 242:34.0 243:307.0 244:81.0 245:39.0 254:26.0 255:32.0 257:169.0 258:47.0 259:35.0 268:23.0 269:51.0 271:98.0 273:154.0 274:29.0 277:58.0 279:13.0 284:52.0 285:79.0 286:34.0 287:36.0 291:14.0 299:45.0 300:12.0 301:14.0 307:182.0 308:64.0 309:30.0 311:6.0 315:390.0 316:210.0 317:92.0 319:10.0 323:16.0 324:10.0 327:9.0 330:29.0 331:63.0 333:149.0 334:9.0 335:17.0 336:24.0 339:25.0 343:16.0 346:12.0 358:20.0 360:23.0 361:10.0 370:15.0 373:23.0 374:10.0 375:24.0 376:8.0 381:12.0 384:15.0 387:15.0 398:14.0 403:18.0 404:36.0 405:186.0 406:86.0 407:76.0 410:17.0 421:108.0 422:40.0 423:18.0 424:20.0 443:24.0 444:16.0 445:13.0 455:10.0 457:13.0 459:15.0 460:15.0 466:18.0 486:13.0 487:11.0 498:15.0 16069996 C06474 WZYRMLAWNVOIEX-BGPJRJDNSA-N 3,4-dihydroxyhydrocinnamic acid NIST 673176 179 34133 86:57.0 88:2.0 89:62.0 91:247.0 93:29.0 95:307.0 98:55.0 100:233.0 101:210.0 103:148.0 104:129.0 105:148.0 107:217.0 108:38.0 109:71.0 110:8.0 111:71.0 112:54.0 113:469.0 114:111.0 115:183.0 116:91.0 117:147.0 119:382.0 120:201.0 121:24.0 122:57.0 123:94.0 126:18.0 129:72.0 130:135.0 131:466.0 134:44.0 135:65.0 136:344.0 137:95.0 139:47.0 140:6.0 141:102.0 142:161.0 143:60.0 144:161.0 146:24.0 147:722.0 148:40.0 149:510.0 150:114.0 152:58.0 153:45.0 154:19.0 157:50.0 160:68.0 161:97.0 162:126.0 163:2.0 164:190.0 165:13.0 168:35.0 170:20.0 171:168.0 172:2.0 173:1.0 174:9.0 175:266.0 176:6.0 177:167.0 178:55.0 179:6411.0 180:665.0 181:314.0 184:3.0 188:42.0 191:43.0 192:285.0 193:295.0 196:4.0 203:15.0 207:74.0 211:40.0 214:23.0 215:1.0 217:129.0 222:96.0 223:50.0 226:11.0 233:27.0 235:9.0 237:27.0 238:12.0 241:122.0 246:11.0 247:2.0 250:1.0 251:1.0 252:2.0 253:2.0 255:73.0 259:155.0 263:20.0 264:2.0 265:174.0 266:221.0 267:1251.0 268:306.0 269:116.0 275:5.0 280:464.0 281:127.0 282:45.0 284:7.0 285:37.0 287:27.0 288:1.0 294:4.0 295:60.0 296:156.0 297:71.0 298:43.0 299:10.0 301:1.0 302:12.0 309:188.0 310:29.0 311:16.0 319:98.0 340:3.0 341:136.0 354:5.0 355:9.0 371:1.0 381:1.0 383:115.0 384:64.0 385:69.0 391:1.0 394:1.0 395:1.0 398:818.0 399:300.0 400:127.0 401:69.0 415:24.0 430:5.0 433:6.0 450:1.0 469:1.0 472:2.0 495:9.0 348154 C10447 DZAUWHJDUNRCTF-UHFFFAOYSA-N 3,4-dihydroxycinnamic acid 748847 219 16546 85:1780.0 86:20.0 87:24.0 88:1684.0 89:4807.0 90:388.0 91:739.0 92:85.0 93:33.0 94:49.0 95:700.0 97:1259.0 98:647.0 99:413.0 101:816.0 102:963.0 103:1469.0 104:421.0 105:1160.0 106:113.0 107:601.0 108:95.0 109:940.0 110:199.0 111:64.0 112:116.0 113:303.0 115:3976.0 116:1253.0 117:4062.0 118:601.0 119:1232.0 120:1.0 121:523.0 122:115.0 123:7.0 124:63.0 125:51.0 127:648.0 128:467.0 129:1690.0 130:444.0 131:2606.0 132:522.0 133:3179.0 134:225.0 135:3408.0 136:577.0 137:1098.0 138:184.0 139:343.0 141:430.0 142:222.0 143:2647.0 144:254.0 145:1333.0 146:43.0 147:5029.0 148:1085.0 149:1251.0 150:94.0 151:185.0 153:33.0 155:120.0 157:520.0 158:32.0 159:514.0 160:1819.0 161:2110.0 162:407.0 163:2809.0 164:280.0 165:276.0 166:100.0 167:165.0 168:70.0 169:200.0 170:3.0 171:266.0 172:78.0 173:570.0 174:169.0 175:2718.0 176:469.0 177:546.0 178:60.0 179:1096.0 180:180.0 181:159.0 183:105.0 184:118.0 185:452.0 187:314.0 188:68.0 189:1319.0 190:1207.0 191:15520.0 192:2789.0 193:1453.0 194:199.0 195:310.0 196:143.0 197:67.0 199:657.0 200:136.0 201:189.0 202:9.0 203:1497.0 204:340.0 205:825.0 206:307.0 207:347.0 208:5.0 209:323.0 210:80.0 211:125.0 213:272.0 214:63.0 215:51.0 216:442.0 217:514.0 218:587.0 219:80049.0 220:13502.0 221:4393.0 222:627.0 223:801.0 224:138.0 225:75.0 227:105.0 229:3.0 231:132.0 232:73.0 233:2117.0 234:507.0 235:363.0 236:70.0 237:53.0 238:75.0 239:95.0 240:51.0 243:3.0 244:18.0 245:40.0 247:312.0 248:137.0 249:6334.0 250:1453.0 251:852.0 252:118.0 255:273.0 257:14.0 258:1.0 259:141.0 260:40.0 261:91.0 262:85.0 263:375.0 264:111.0 265:457.0 266:115.0 267:1354.0 268:209.0 270:86.0 275:112.0 277:161.0 278:355.0 279:176.0 280:439.0 281:194.0 282:26.0 284:27.0 286:6.0 287:16.0 288:11.0 289:26.0 290:81.0 291:489.0 292:810.0 293:2777.0 294:792.0 295:314.0 296:89.0 297:25.0 298:355.0 302:59.0 303:45.0 306:69.0 307:3583.0 308:1293.0 309:453.0 310:77.0 311:104.0 312:4.0 313:57.0 314:22.0 315:4.0 316:2.0 318:34.0 320:16.0 321:3.0 322:80.0 323:135.0 324:143.0 325:102.0 326:85.0 332:6.0 334:4.0 337:225.0 339:47.0 341:30.0 347:1.0 351:3.0 354:13.0 355:226.0 356:40.0 357:14.0 358:6.0 364:4.0 366:10.0 367:34.0 368:2.0 369:4.0 374:2.0 375:2.0 378:4.0 380:235.0 381:4951.0 382:2311.0 383:914.0 384:340.0 385:79.0 386:27.0 387:78.0 388:42.0 389:12.0 392:47.0 393:22.0 394:35.0 395:719.0 396:15032.0 397:5973.0 398:2902.0 399:858.0 400:125.0 401:33.0 405:3.0 424:3.0 429:2.0 432:8.0 441:1.0 443:9.0 454:4.0 472:7.0 478:9.0 492:3.0 493:10.0 689043 C01197 QAIPRVGONGVQAS-DUXPYHPUSA-N 3-(4-hydroxyphenyl)propionic acid 598147 179 110341 85:576.0 87:354.0 88:431.0 89:1639.0 90:679.0 91:2659.0 92:227.0 93:254.0 95:404.0 97:47.0 99:124.0 101:578.0 102:306.0 104:649.0 105:1003.0 107:471.0 110:63.0 115:641.0 116:1512.0 117:868.0 118:186.0 119:494.0 120:81.0 121:377.0 123:164.0 124:62.0 127:41.0 131:1081.0 133:818.0 134:134.0 135:1445.0 136:155.0 137:195.0 140:1363.0 141:53.0 145:234.0 147:1204.0 148:168.0 149:1752.0 150:374.0 151:1308.0 152:200.0 159:135.0 161:932.0 162:164.0 163:1970.0 164:258.0 165:230.0 166:110.0 167:38.0 175:306.0 176:2.0 177:7710.0 178:1228.0 179:34264.0 180:5090.0 181:1296.0 182:114.0 187:75.0 191:31.0 192:25941.0 193:4590.0 194:1008.0 195:181.0 196:14.0 205:427.0 206:63.0 209:39.0 238:21.0 247:28.0 251:22.0 294:8.0 295:773.0 296:223.0 297:34.0 298:36.0 299:65.0 300:28.0 305:13.0 307:30.0 310:2518.0 311:540.0 312:20.0 313:53.0 315:13.0 320:26.0 321:31.0 334:28.0 339:27.0 353:42.0 354:25.0 359:24.0 361:23.0 366:37.0 378:12.0 391:15.0 393:13.0 412:15.0 414:13.0 415:39.0 418:15.0 430:18.0 432:29.0 444:25.0 446:11.0 449:22.0 453:31.0 454:15.0 458:23.0 465:11.0 466:24.0 487:22.0 10394 C01744 NMHMNPHRMNGLLB-UHFFFAOYSA-N 3-(3-hydroxyphenyl)propionic acid 583925 192 49497 89:291.0 93:40.0 95:377.0 96:195.0 98:245.0 121:35.0 135:49.0 151:15.0 173:14.0 176:25.0 177:220.0 179:63.0 180:67.0 192:568.0 193:139.0 205:579.0 206:39.0 310:46.0 334:3.0 91 C11457 QVWAEZJXDYOKEH-UHFFFAOYSA-N 2-picolinic acid 383668 180 121035 86:84.0 92:84.0 93:239.0 95:84.0 106:547.0 108:158.0 109:135.0 115:87.0 120:119.0 122:176.0 124:29.0 125:35.0 128:45.0 136:2525.0 137:206.0 138:56.0 142:41.0 148:162.0 150:356.0 151:110.0 152:531.0 153:126.0 157:71.0 166:36.0 167:140.0 180:3764.0 181:391.0 182:142.0 204:31.0 219:28.0 226:18.0 232:21.0 257:32.0 267:68.0 287:53.0 288:18.0 289:25.0 293:23.0 294:25.0 298:27.0 322:15.0 332:14.0 472:15.0 487:14.0 1018 C10164 SIOXPEMLGUPBBT-UHFFFAOYSA-N 2-monoolein 941794 129 84531 85:232.0 87:211.0 88:58.0 89:445.0 91:823.0 92:128.0 93:916.0 94:354.0 95:1224.0 96:388.0 97:243.0 98:63.0 99:217.0 101:1656.0 102:154.0 103:14217.0 104:1223.0 105:902.0 107:335.0 108:145.0 109:395.0 110:153.0 111:102.0 112:25.0 113:248.0 114:23.0 115:284.0 116:221.0 117:652.0 119:259.0 120:34.0 121:300.0 122:28.0 123:125.0 124:65.0 125:21.0 128:32.0 129:8919.0 130:1155.0 131:1582.0 132:109.0 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85:129.0 86:213.0 88:136.0 89:5113.0 90:387.0 91:282.0 98:690.0 99:3574.0 100:584.0 101:86.0 103:142.0 104:34.0 105:37.0 110:2780.0 111:140.0 113:196.0 114:693.0 115:2338.0 116:377.0 117:158.0 118:61.0 119:177.0 123:21.0 126:192.0 128:49.0 134:174.0 135:32.0 140:183.0 143:201.0 150:40.0 151:21.0 153:18.0 154:48.0 156:80.0 157:32.0 158:269.0 159:57.0 162:23.0 167:25.0 172:42.0 173:31.0 174:195.0 176:65.0 182:80.0 183:64.0 185:19.0 187:8.0 189:1534.0 190:172.0 191:32.0 197:31.0 199:14.0 200:1899.0 201:202.0 202:58.0 204:20.0 213:13.0 216:1419.0 217:200.0 218:44.0 219:27.0 234:19.0 243:15.0 270:14.0 283:27.0 288:16.0 309:15.0 310:11.0 316:22.0 341:26.0 342:26.0 357:11.0 358:14.0 360:15.0 363:17.0 364:18.0 370:29.0 371:18.0 372:14.0 375:22.0 376:16.0 377:13.0 379:18.0 380:23.0 382:16.0 388:12.0 390:18.0 401:19.0 414:18.0 418:13.0 420:16.0 428:18.0 447:17.0 455:15.0 457:27.0 464:31.0 478:15.0 492:20.0 496:42.0 70 C00233 BKAJNAXTPSGJCU-UHFFFAOYSA-N 2-hydroxyvaleric acid 309587 131 25922 85:783.0 86:12.0 89:96.0 95:343.0 99:185.0 101:10.0 110:16.0 113:33.0 115:380.0 116:57.0 117:78.0 127:85.0 130:28.0 131:2537.0 132:259.0 133:199.0 147:2527.0 148:299.0 149:168.0 189:23.0 200:55.0 204:42.0 205:87.0 247:159.0 98009 JRHWHSJDIILJAT-UHFFFAOYSA-N 2-hydroxyhexanoic acid 323093 159 106285 85:2528.0 86:217.0 89:1183.0 91:1239.0 92:10.0 95:533.0 96:320.0 97:3794.0 99:1207.0 100:413.0 101:9121.0 102:2348.0 103:244244.0 104:22720.0 105:10978.0 106:385.0 107:98.0 111:328.0 113:645.0 114:79.0 115:3049.0 116:1091.0 117:13399.0 118:1166.0 119:2183.0 120:143.0 121:80.0 123:138.0 125:211.0 126:184.0 127:839.0 128:82.0 129:7199.0 130:1397.0 131:13592.0 132:1792.0 133:21896.0 134:3009.0 135:1463.0 136:132.0 138:68.0 143:5138.0 144:618.0 145:1389.0 146:90.0 147:104905.0 148:16420.0 149:12352.0 150:991.0 151:327.0 153:20.0 155:100.0 157:358.0 158:475.0 159:103472.0 160:14124.0 161:4138.0 162:220.0 163:106.0 165:39.0 169:340.0 170:104.0 171:5038.0 172:718.0 173:296.0 175:937.0 176:196.0 177:16538.0 178:2166.0 179:868.0 185:137.0 187:351.0 188:36.0 189:124.0 190:3187.0 191:817.0 192:253.0 199:12.0 203:845.0 204:308.0 205:141.0 206:29.0 215:15.0 217:382.0 218:34.0 219:1293.0 220:417.0 221:157.0 222:26.0 230:19.0 231:15.0 233:5514.0 234:1116.0 235:408.0 236:94.0 245:146.0 246:30.0 255:21.0 256:19.0 260:25.0 261:3277.0 262:590.0 263:224.0 264:52.0 266:23.0 270:13.0 275:24.0 278:20.0 279:16.0 280:12.0 316:15.0 317:14.0 319:11.0 322:9.0 339:19.0 344:14.0 369:14.0 417:15.0 442:16.0 445:14.0 454:11.0 476:14.0 99824 NYHNVHGFPZAZGA-UHFFFAOYSA-N 2-hydroxyglutaric acid 506306 247 2000 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 43 C02630 HWXBTNAVRSUOJR-UHFFFAOYSA-N 2-hydroxybutanoic acid 258161 131 40 86:245.0 87:1207.0 89:112.0 95:545.0 97:102.0 99:553.0 101:976.0 103:517.0 104:78.0 112:23.0 113:68.0 114:20.0 115:1186.0 116:223.0 117:711.0 125:24.0 129:273.0 131:25648.0 132:2895.0 133:3706.0 134:1175.0 137:61.0 138:29.0 139:26.0 143:727.0 144:93.0 145:26.0 147:22332.0 148:3774.0 149:2177.0 150:118.0 151:24.0 169:35.0 175:94.0 184:455.0 189:64.0 190:978.0 191:270.0 192:77.0 195:16.0 205:1662.0 206:222.0 207:96.0 219:95.0 224:24.0 233:523.0 278:50.0 292:17.0 310:24.0 356:14.0 364:21.0 448:28.0 452:19.0 484:38.0 440864 C05984 AFENDNXGAFYKQO-VKHMYHEASA-N 2-deoxytetronic acid 433456 189 1208 85:3678.0 86:419.0 87:1070.0 88:693.0 89:3868.0 90:231.0 91:269.0 92:61.0 94:196.0 96:136.0 97:220.0 98:279.0 99:1268.0 100:276.0 101:10175.0 102:1066.0 103:3549.0 104:443.0 105:707.0 106:118.0 107:102.0 108:142.0 109:54.0 111:177.0 112:57.0 113:377.0 114:530.0 115:1621.0 116:869.0 117:12125.0 118:1194.0 119:1640.0 120:183.0 121:154.0 123:18.0 127:243.0 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325:164.0 326:47.0 330:20.0 332:8.0 335:37.0 336:10.0 337:24.0 341:70.0 350:10.0 352:42.0 353:43.0 358:48.0 369:35.0 371:25.0 376:35.0 379:15.0 381:29.0 393:28.0 394:38.0 395:56.0 396:14.0 397:17.0 402:27.0 411:20.0 413:17.0 414:15.0 415:15.0 416:19.0 417:12.0 418:18.0 424:37.0 425:52.0 426:11.0 431:29.0 432:9.0 435:17.0 438:22.0 441:17.0 442:10.0 450:16.0 452:24.0 459:19.0 461:22.0 463:32.0 466:15.0 468:19.0 470:15.0 476:31.0 479:10.0 481:19.0 482:14.0 484:8.0 487:5.0 488:7.0 489:18.0 493:29.0 499:10.0 187790 C00330 YKBGVTZYEHREMT-KVQBGUIXSA-N 2-deoxyerythritol 354388 117 34100 85:23.0 87:267.0 88:102.0 90:44.0 92:50.0 94:2.0 95:128.0 96:46.0 97:56.0 98:29.0 99:824.0 101:852.0 102:113.0 103:2298.0 104:36.0 105:287.0 107:3149.0 109:28.0 110:1239.0 111:502.0 112:5.0 113:172.0 114:200.0 115:31.0 116:4912.0 117:13201.0 118:1597.0 119:723.0 120:94.0 126:363.0 127:363.0 128:27.0 129:1313.0 130:120.0 131:815.0 133:1914.0 134:97.0 135:459.0 136:133.0 138:4.0 139:10.0 142:71.0 143:566.0 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136:412.0 137:172.0 146:31.0 148:117.0 149:172.0 150:5118.0 151:615.0 152:196.0 162:37.0 163:28.0 164:126.0 165:1107.0 166:269.0 167:47.0 176:23.0 178:153.0 179:62.0 180:150.0 181:99.0 194:63.0 222:111.0 223:30.0 237:13.0 238:764.0 239:206.0 240:99.0 252:34.0 253:2902.0 254:701.0 255:298.0 256:29.0 257:172.0 258:86.0 371:12.0 393:11.0 395:16.0 403:19.0 431:14.0 CDAWCLOXVUBKRW-UHFFFAOYSA-N 2-aminobutyric acid 285825 130 160842 85:2349.0 86:7340.0 87:2626.0 88:1175.0 89:967.0 93:154.0 94:231.0 95:643.0 96:816.0 98:6012.0 99:1182.0 100:17704.0 101:5509.0 102:2953.0 103:8799.0 104:770.0 105:1178.0 107:62.0 109:384.0 111:91.0 112:296.0 113:378.0 114:7166.0 115:3812.0 116:1978.0 117:3932.0 118:356.0 119:558.0 120:162.0 126:773.0 128:1855.0 129:1466.0 130:243176.0 131:34789.0 132:12476.0 133:8893.0 134:1271.0 135:699.0 136:84.0 142:5833.0 143:972.0 144:647.0 145:233.0 146:492.0 147:41839.0 148:6784.0 149:3728.0 150:408.0 151:77.0 158:882.0 159:122.0 160:303.0 163:230.0 172:112.0 174:423.0 175:226.0 187:83.0 188:296.0 198:43.0 202:188.0 204:9006.0 205:2665.0 206:933.0 210:65.0 214:111.0 216:144.0 217:124.0 218:3427.0 219:663.0 220:181.0 232:1389.0 233:341.0 234:89.0 249:77.0 250:59.0 263:33.0 297:32.0 306:66.0 311:39.0 312:54.0 316:51.0 322:53.0 323:51.0 324:44.0 329:42.0 332:48.0 336:52.0 344:46.0 345:45.0 350:54.0 361:40.0 375:43.0 392:52.0 395:46.0 397:36.0 400:53.0 404:32.0 425:46.0 428:52.0 449:54.0 453:40.0 455:62.0 461:33.0 6657 C02721 QWCKQJZIFLGMSD-UHFFFAOYSA-N 2,5-dihydroxypyrazine NIST 397526 241 2254 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 23368901 USHRADXTTYICIJ-UHFFFAOYSA-N 2,4-diaminobutyric acid 570766 174 104406 86:4905.0 87:90.0 88:301.0 91:62.0 94:20.0 98:160.0 99:142.0 100:4281.0 101:897.0 102:1077.0 103:277.0 112:246.0 113:93.0 114:435.0 115:672.0 116:612.0 118:65.0 119:157.0 126:145.0 127:154.0 128:428.0 129:233.0 130:1039.0 131:479.0 132:493.0 133:942.0 134:73.0 135:57.0 139:76.0 142:61.0 145:112.0 146:917.0 147:2627.0 148:46.0 149:79.0 155:335.0 157:53.0 158:170.0 170:85.0 171:44.0 172:682.0 174:11594.0 175:1951.0 176:1071.0 177:28.0 184:71.0 186:26.0 188:1426.0 189:311.0 190:241.0 199:44.0 200:1502.0 201:413.0 202:464.0 203:204.0 215:31.0 216:63.0 218:334.0 219:1423.0 220:221.0 221:141.0 227:76.0 231:38.0 245:41.0 248:37.0 275:28.0 288:30.0 289:16.0 290:67.0 291:242.0 292:79.0 293:39.0 294:25.0 301:97.0 302:99.0 304:95.0 305:77.0 317:94.0 318:14.0 345:34.0 391:40.0 392:36.0 406:99.0 407:87.0 435:26.0 456:17.0 134490 C03283 OGNSCSPNOLGXSM-VKHMYHEASA-N 1-monostearin 959214 203 648 85:2387.0 86:245.0 88:342.0 89:880.0 90:108.0 91:126.0 93:404.0 94:183.0 95:2259.0 96:306.0 97:2167.0 98:609.0 99:768.0 100:91.0 101:4087.0 102:436.0 103:4290.0 104:462.0 105:416.0 106:95.0 107:246.0 108:39.0 109:1410.0 110:130.0 111:1003.0 112:196.0 113:337.0 114:74.0 115:511.0 116:2218.0 117:3517.0 118:444.0 119:328.0 120:48.0 121:179.0 122:22.0 123:677.0 124:97.0 125:278.0 128:153.0 129:4761.0 130:996.0 131:2479.0 132:1067.0 133:2217.0 134:366.0 135:390.0 137:389.0 138:44.0 140:36.0 141:62.0 142:48.0 143:132.0 144:21.0 145:1358.0 146:585.0 147:8437.0 148:1355.0 149:1287.0 150:106.0 151:213.0 152:31.0 153:62.0 154:67.0 155:39.0 157:46.0 159:222.0 161:118.0 163:186.0 165:78.0 168:39.0 170:44.0 171:40.0 173:78.0 174:83.0 175:475.0 176:82.0 179:44.0 181:37.0 183:27.0 184:60.0 185:84.0 187:437.0 188:383.0 189:106.0 190:63.0 191:77.0 198:18.0 201:383.0 202:70.0 203:2423.0 204:447.0 205:1247.0 206:248.0 207:102.0 211:31.0 213:17.0 215:20.0 216:30.0 217:68.0 218:316.0 219:178.0 220:47.0 228:30.0 230:40.0 234:40.0 237:73.0 241:25.0 243:54.0 251:42.0 257:130.0 258:51.0 259:24.0 260:21.0 267:771.0 268:141.0 275:27.0 297:20.0 328:21.0 333:33.0 334:17.0 341:170.0 351:31.0 355:19.0 358:15.0 370:24.0 380:18.0 398:147.0 399:2124.0 400:966.0 401:249.0 407:25.0 412:39.0 413:48.0 414:17.0 415:14.0 427:13.0 433:21.0 436:26.0 439:15.0 444:20.0 446:19.0 448:17.0 451:12.0 453:19.0 467:18.0 473:28.0 481:13.0 484:14.0 486:17.0 487:129.0 489:52.0 490:21.0 491:18.0 493:15.0 495:18.0 500:14.0 24699 D01947 VBICKXHEKHSIBG-UHFFFAOYSA-N 1-monopalmitin 901749 129 2070 85:11049.0 86:1066.0 87:1727.0 88:2503.0 89:4332.0 90:546.0 91:849.0 93:1712.0 94:656.0 95:11870.0 96:1156.0 97:8236.0 98:3082.0 99:3966.0 100:546.0 101:20046.0 102:2216.0 103:20674.0 104:2095.0 105:2096.0 106:183.0 107:1123.0 108:131.0 109:6523.0 110:712.0 111:3012.0 112:681.0 113:1739.0 114:217.0 115:2374.0 116:10634.0 117:15865.0 118:1742.0 119:1613.0 120:72.0 121:1202.0 122:204.0 123:3774.0 124:386.0 125:1683.0 126:303.0 127:616.0 128:109.0 129:21091.0 130:3960.0 131:10125.0 132:4681.0 133:12652.0 134:1737.0 135:1655.0 136:141.0 137:1775.0 138:262.0 139:720.0 140:149.0 141:273.0 142:131.0 143:661.0 144:135.0 145:6877.0 146:2613.0 147:38549.0 148:6200.0 149:5049.0 150:588.0 151:943.0 152:150.0 153:288.0 154:112.0 155:265.0 156:152.0 157:214.0 158:56.0 159:886.0 160:239.0 161:366.0 162:169.0 163:802.0 164:213.0 165:475.0 166:30.0 167:76.0 168:77.0 169:198.0 170:48.0 171:294.0 172:71.0 173:412.0 174:405.0 175:2465.0 176:394.0 177:348.0 178:135.0 179:168.0 180:110.0 181:96.0 182:35.0 183:128.0 184:53.0 185:206.0 186:105.0 187:3094.0 188:1500.0 189:796.0 190:136.0 191:423.0 192:125.0 193:134.0 194:78.0 195:107.0 199:163.0 200:58.0 201:1672.0 202:313.0 203:11522.0 204:2125.0 205:6323.0 206:1184.0 207:669.0 208:66.0 210:61.0 211:38.0 213:111.0 215:337.0 216:74.0 217:325.0 218:1342.0 219:659.0 220:209.0 221:490.0 222:146.0 224:36.0 227:21.0 229:172.0 230:57.0 236:37.0 237:282.0 238:135.0 239:6840.0 240:1347.0 241:281.0 242:70.0 243:535.0 244:93.0 245:73.0 246:37.0 247:61.0 249:37.0 255:63.0 256:31.0 257:520.0 258:103.0 260:50.0 261:40.0 262:30.0 263:121.0 264:53.0 268:53.0 269:79.0 270:45.0 271:154.0 272:105.0 273:77.0 274:44.0 275:143.0 276:87.0 278:109.0 279:29.0 283:56.0 284:49.0 285:228.0 286:109.0 287:103.0 289:37.0 290:68.0 291:106.0 292:86.0 293:64.0 295:68.0 296:45.0 297:28.0 299:134.0 300:56.0 301:71.0 302:55.0 303:60.0 304:68.0 305:86.0 307:64.0 308:72.0 310:42.0 311:218.0 312:88.0 313:861.0 314:289.0 315:160.0 316:94.0 319:64.0 321:46.0 327:97.0 328:90.0 330:38.0 331:84.0 333:52.0 334:44.0 336:56.0 337:67.0 338:52.0 341:141.0 342:144.0 346:38.0 348:28.0 352:30.0 354:61.0 355:94.0 360:50.0 361:49.0 363:69.0 368:31.0 369:57.0 370:548.0 371:12602.0 372:5969.0 373:1566.0 374:284.0 375:117.0 376:49.0 379:60.0 383:49.0 384:114.0 386:38.0 387:99.0 391:41.0 393:51.0 399:29.0 401:172.0 402:52.0 403:47.0 404:73.0 412:31.0 421:39.0 423:25.0 426:30.0 445:40.0 447:39.0 450:16.0 455:30.0 458:125.0 459:549.0 460:443.0 461:108.0 462:83.0 463:44.0 464:41.0 465:31.0 467:38.0 468:48.0 473:41.0 477:43.0 479:33.0 484:35.0 487:40.0 495:67.0 498:35.0 14900 C01885 QHZLMUACJMDIAE-UHFFFAOYSA-N 1-monoolein 952623 129 7508 85:574.0 86:56.0 87:709.0 88:73.0 89:747.0 90:78.0 91:856.0 92:154.0 93:1294.0 94:580.0 95:2736.0 96:562.0 97:1409.0 98:812.0 99:402.0 100:65.0 101:4011.0 102:484.0 103:7050.0 104:595.0 105:742.0 106:156.0 107:791.0 108:155.0 109:1114.0 110:270.0 111:672.0 112:115.0 113:214.0 114:24.0 115:456.0 116:1288.0 117:2529.0 118:273.0 119:379.0 120:122.0 121:917.0 122:237.0 123:624.0 124:165.0 125:190.0 127:105.0 128:15.0 129:10793.0 130:1722.0 131:2720.0 132:784.0 133:2163.0 134:261.0 135:824.0 136:158.0 137:284.0 138:34.0 139:78.0 140:2.0 141:18.0 142:156.0 143:199.0 144:19.0 145:681.0 146:562.0 147:7007.0 148:1077.0 149:1116.0 150:262.0 151:249.0 152:108.0 153:87.0 156:61.0 157:106.0 158:28.0 159:173.0 160:98.0 161:233.0 162:63.0 163:367.0 164:112.0 165:149.0 166:28.0 169:41.0 171:120.0 172:27.0 173:170.0 174:161.0 175:336.0 176:52.0 177:89.0 178:31.0 179:93.0 180:10.0 181:3.0 183:15.0 184:1.0 185:19.0 186:42.0 187:207.0 188:242.0 189:208.0 190:42.0 191:97.0 193:66.0 194:18.0 199:32.0 200:49.0 201:1328.0 202:207.0 203:2252.0 204:921.0 205:1105.0 206:237.0 207:206.0 208:60.0 209:24.0 213:17.0 215:234.0 216:23.0 217:264.0 218:232.0 219:379.0 220:133.0 221:116.0 223:11.0 227:21.0 228:8.0 229:36.0 230:42.0 235:14.0 237:158.0 241:8.0 242:13.0 243:91.0 244:100.0 245:48.0 246:64.0 247:33.0 248:26.0 249:17.0 250:9.0 252:6.0 255:71.0 257:448.0 258:120.0 259:27.0 261:4.0 262:146.0 263:59.0 264:57.0 265:373.0 266:56.0 267:57.0 271:48.0 272:13.0 273:18.0 283:20.0 285:25.0 286:22.0 287:33.0 288:24.0 289:3.0 292:3.0 293:3.0 297:8.0 298:4.0 299:13.0 300:38.0 303:2.0 305:138.0 306:15.0 307:95.0 308:54.0 310:25.0 311:27.0 313:60.0 314:82.0 315:24.0 319:59.0 320:9.0 321:5.0 322:1.0 325:7.0 328:34.0 329:4.0 335:7.0 337:26.0 339:103.0 340:22.0 341:95.0 345:5.0 346:2.0 347:30.0 355:51.0 357:1.0 359:20.0 363:9.0 366:12.0 368:18.0 373:3.0 375:2.0 382:24.0 384:7.0 387:9.0 395:186.0 396:101.0 397:795.0 398:323.0 399:91.0 400:13.0 401:7.0 403:5.0 408:108.0 409:66.0 410:106.0 411:37.0 429:8.0 443:2.0 455:1.0 461:16.0 464:6.0 472:2.0 475:54.0 478:4.0 479:1.0 483:40.0 484:35.0 485:87.0 486:52.0 487:55.0 489:6.0 5283468 RZRNAYUHWVFMIP-KTKRTIGZSA-N 1-deoxyerythritol 357129 117 17781 85:236.0 86:64.0 87:671.0 88:30.0 89:302.0 90:15.0 100:175.0 101:3971.0 102:319.0 103:7576.0 104:803.0 105:90.0 110:329.0 114:382.0 115:1520.0 116:16358.0 117:42947.0 118:4762.0 119:2153.0 120:13.0 127:335.0 129:3334.0 130:1054.0 131:3525.0 132:400.0 133:5494.0 135:111.0 140:549.0 142:164.0 143:2360.0 144:141.0 145:408.0 147:17853.0 148:3097.0 149:2517.0 150:147.0 151:82.0 153:1.0 156:243.0 158:116.0 159:36.0 160:104.0 161:197.0 163:327.0 175:179.0 177:1343.0 178:173.0 184:67.0 188:19.0 189:682.0 191:957.0 192:407.0 193:3.0 199:1.0 204:1573.0 205:6506.0 206:1323.0 207:82.0 217:2283.0 218:352.0 219:1660.0 220:239.0 221:1267.0 222:276.0 223:62.0 231:847.0 232:353.0 233:84.0 239:2.0 240:1.0 241:9.0 244:40.0 246:25.0 247:66.0 261:1.0 265:584.0 266:119.0 267:108.0 268:1.0 271:63.0 272:22.0 274:3.0 278:10.0 291:17.0 299:377.0 300:122.0 301:19.0 305:9.0 314:35.0 359:50.0 368:7.0 495:1.0 20497 YAXKTBLXMTYWDQ-UHFFFAOYSA-N 1,2-anhydro-myo-inositol NIST 651472 318 16557 85:790.0 86:151.0 87:1307.0 88:8.0 90:93.0 91:58.0 95:305.0 97:198.0 98:63.0 99:708.0 101:2297.0 102:106.0 103:7446.0 104:505.0 109:190.0 110:51.0 111:679.0 112:156.0 113:813.0 116:1127.0 119:592.0 124:1.0 125:76.0 126:241.0 127:578.0 129:10841.0 131:3376.0 132:122.0 133:9161.0 134:1359.0 135:672.0 137:79.0 138:32.0 139:109.0 140:12.0 141:333.0 142:319.0 143:2694.0 144:231.0 146:121.0 147:30131.0 148:4448.0 149:3552.0 150:132.0 151:242.0 152:68.0 153:155.0 155:543.0 156:255.0 157:399.0 158:43.0 159:76.0 161:488.0 168:99.0 169:628.0 170:98.0 171:372.0 172:260.0 173:84.0 175:771.0 176:151.0 177:659.0 178:150.0 179:11.0 181:154.0 183:92.0 185:67.0 187:86.0 188:327.0 189:3902.0 190:1146.0 191:16422.0 192:2781.0 193:1448.0 194:183.0 195:72.0 197:19.0 199:83.0 200:86.0 201:405.0 202:142.0 203:873.0 204:17003.0 205:5597.0 206:1692.0 207:935.0 208:372.0 209:36.0 212:69.0 214:65.0 215:434.0 217:15028.0 218:2686.0 219:1369.0 221:2100.0 222:486.0 223:236.0 224:55.0 227:56.0 228:55.0 230:380.0 231:500.0 232:45.0 234:50.0 236:32.0 237:24.0 239:154.0 240:41.0 241:52.0 242:114.0 243:845.0 244:167.0 245:213.0 249:100.0 250:15.0 254:137.0 255:164.0 256:16.0 257:87.0 258:38.0 259:285.0 260:29.0 264:87.0 265:3046.0 266:763.0 267:398.0 268:36.0 269:52.0 270:13.0 271:213.0 272:172.0 273:913.0 274:189.0 275:10.0 276:26.0 278:151.0 279:16.0 281:51.0 285:8.0 287:6.0 288:24.0 289:68.0 291:1522.0 292:493.0 293:333.0 294:68.0 295:67.0 298:7.0 299:20.0 301:33.0 302:57.0 303:117.0 304:215.0 305:3626.0 306:963.0 307:507.0 308:10.0 309:12.0 310:42.0 313:56.0 314:24.0 315:13.0 316:59.0 317:324.0 318:10424.0 319:2422.0 320:1572.0 321:235.0 322:24.0 323:2.0 325:33.0 326:19.0 327:35.0 328:24.0 329:71.0 330:6.0 331:9.0 332:59.0 337:16.0 339:7.0 341:111.0 342:69.0 343:408.0 344:159.0 345:281.0 346:111.0 347:45.0 353:10.0 356:30.0 362:66.0 363:148.0 364:42.0 365:9.0 367:510.0 368:179.0 369:86.0 370:53.0 371:2.0 373:3.0 374:8.0 375:2.0 379:21.0 381:7.0 384:20.0 385:22.0 386:22.0 392:32.0 393:204.0 394:113.0 395:84.0 397:37.0 398:22.0 399:4.0 400:43.0 401:47.0 402:3.0 404:23.0 406:54.0 407:26.0 408:10.0 410:1.0 412:2.0 413:25.0 414:17.0 416:80.0 417:74.0 418:8.0 419:83.0 422:10.0 425:2.0 427:48.0 429:19.0 430:48.0 431:134.0 432:1644.0 433:1110.0 434:634.0 435:247.0 436:86.0 437:7.0 438:35.0 440:2.0 442:8.0 444:33.0 446:3.0 447:8.0 449:2.0 452:2.0 453:16.0 454:18.0 455:10.0 456:21.0 457:39.0 458:10.0 459:19.0 460:32.0 464:6.0 470:5.0 472:22.0 473:39.0 474:13.0 475:70.0 477:29.0 481:8.0 484:3.0 485:56.0 487:4.0 488:22.0 489:7.0 490:37.0 491:39.0 493:9.0 494:24.0 496:36.0 497:42.0 498:39.0 119054 ZHMWOVGZCINIHW-FTYOSCRSSA-N METABOLITES_END #END