#METABOLOMICS WORKBENCH ryanfunk_20190703_092013 DATATRACK_ID:1756 STUDY_ID:ST001211 ANALYSIS_ID:AN002016 PROJECT_ID:PR000814 VERSION 1 CREATED_ON July 12, 2019, 1:41 pm #PROJECT PR:PROJECT_TITLE Metabolic Markers of Methotrexate Response PR:PROJECT_TYPE In Vitro PR:PROJECT_SUMMARY Untargeted metabolomics study of methotrexate pharmacological response. PR:INSTITUTE University Of Kansas PR:DEPARTMENT Pharmacy Practice PR:LABORATORY Funk PR:LAST_NAME Funk PR:FIRST_NAME Ryan PR:ADDRESS 2106 Olathe Boulevard, Kansas City, Kansas, 66160, USA PR:EMAIL ryanfunk@kumc.edu PR:PHONE 9139456904 PR:FUNDING_SOURCE KL2TR002367 #STUDY ST:STUDY_TITLE Metabolomic Markers of Methotrexate Response, In Vitro ST:STUDY_SUMMARY Erythroblastoid cells (K562) maintained in logarithmic growth phase were treated ST:STUDY_SUMMARY with 1000 nM methotrexate or vehicle alone (i.e. D-PBS) under standard culture ST:STUDY_SUMMARY conditions for 24 hours. Cellular response to methotrexate was measured based on ST:STUDY_SUMMARY anti-proliferative activity by cell counting. Cells were washed, flash frozen in ST:STUDY_SUMMARY liquid nitrogen and submitted for metabolomics analysis to the NIH West Coast ST:STUDY_SUMMARY Metabolomics Center. ST:INSTITUTE University Of Kansas ST:DEPARTMENT Pharmacy Practice ST:LABORATORY Funk Lab ST:LAST_NAME funk ST:FIRST_NAME ryan ST:ADDRESS 2106 Olathe Boulevard ST:EMAIL ryanfunk@kumc.edu ST:PHONE 9135885000 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 20 samples #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 53 years SU:GENDER Female SU:CELL_BIOSOURCE_OR_SUPPLIER Coriell SU:CELL_STRAIN_DETAILS GM05372 SU:CELL_PRIMARY_IMMORTALIZED Epstein-Barr Virus SU:CELL_PASSAGE_NUMBER Six SU:CELL_COUNTS 15 million #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 1 Group:Control SUBJECT_SAMPLE_FACTORS - 2 Group:Control SUBJECT_SAMPLE_FACTORS - 3 Group:Control SUBJECT_SAMPLE_FACTORS - 4 Group:Control SUBJECT_SAMPLE_FACTORS - 5 Group:Control SUBJECT_SAMPLE_FACTORS - 6 Group:Control SUBJECT_SAMPLE_FACTORS - 7 Group:Control SUBJECT_SAMPLE_FACTORS - 8 Group:Control SUBJECT_SAMPLE_FACTORS - 9 Group:Control SUBJECT_SAMPLE_FACTORS - 10 Group:Control SUBJECT_SAMPLE_FACTORS - 11 Group:Methotrexate SUBJECT_SAMPLE_FACTORS - 12 Group:Methotrexate SUBJECT_SAMPLE_FACTORS - 13 Group:Methotrexate SUBJECT_SAMPLE_FACTORS - 14 Group:Methotrexate SUBJECT_SAMPLE_FACTORS - 15 Group:Methotrexate SUBJECT_SAMPLE_FACTORS - 16 Group:Methotrexate SUBJECT_SAMPLE_FACTORS - 17 Group:Methotrexate SUBJECT_SAMPLE_FACTORS - 18 Group:Methotrexate SUBJECT_SAMPLE_FACTORS - 19 Group:Methotrexate SUBJECT_SAMPLE_FACTORS - 20 Group:Methotrexate #COLLECTION CO:COLLECTION_SUMMARY Cells were counted, a volume containing 15 million cells were collected, washed CO:COLLECTION_SUMMARY with CO:SAMPLE_TYPE K562 CO:STORAGE_CONDITIONS -80℃ CO:TISSUE_CELL_QUANTITY_TAKEN 15 million cells #TREATMENT TR:TREATMENT_SUMMARY Cells were maintained under normal growth conditions in a humidified, TR:TREATMENT_SUMMARY temperature- and CO2-controlled incubator at 37ºC and 5% CO2. Cells were kept TR:TREATMENT_SUMMARY at density between 2.0x105 and 1.0x106 cells/mL to maintain logarithmic growth TR:TREATMENT_SUMMARY conditions to promote maximum proliferative activity over the experimental TR:TREATMENT_SUMMARY period. All experiments were conducted within six passages following removal TR:TREATMENT_SUMMARY from cryopreservation. On the day of experimentation, K562 cells were seeded at TR:TREATMENT_SUMMARY a density of 4.0x105 cells/mL and exposed to 1000 nM MTX or D-PBS (i.e. vehicle) TR:TREATMENT_SUMMARY for 24 hours under normal growth conditions. TR:TREATMENT_COMPOUND Methotrexate TR:TREATMENT_ROUTE In Media TR:TREATMENT_DOSE 1000 nM TR:TREATMENT_DOSEDURATION 24 hours TR:TREATMENT_VEHICLE Dulbecco's Phosphate Buffered Saline (without Calcium/Magnesium) TR:CELL_STORAGE Liquid Nitrogen TR:CELL_GROWTH_CONTAINER T-175 Flask TR:CELL_GROWTH_CONFIG Suspension TR:CELL_INOC_PROC Seeded at 4.010^5 cells/mL TR:CELL_MEDIA RPMI 1640 medium (catalog no. 61870-127, ThermoFisher Scientific, Waltham, MA) TR:CELL_MEDIA supplemented with 10% fetal bovine serum (catalog no. S11150, Atlanta TR:CELL_MEDIA Biologicals, Lawrenceville, GA) along with 100 units/mL penicillin and 1,000 TR:CELL_MEDIA units/mL streptomycin (catalog no. 15140122, ThermoFisher Scientific, Waltham, TR:CELL_MEDIA MA) TR:CELL_ENVIR_COND humidified, temperature- and CO2-controlled incubator at 37ºC and 5% CO2 TR:CELL_HARVESTING Counted and a volume containing 15x10^6 cells were collected, washed, flash TR:CELL_HARVESTING frozen in liquid nitrogen TR:CELL_PCT_CONFLUENCE NA TR:CELL_MEDIA_LASTCHANGED 24 hours prior to collection #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Cell pellets were sent to the West Coast Metabolomics Center and were processed SP:SAMPLEPREP_SUMMARY on laboratory Standard Operating Procedures for Sample Preparation of Blood SP:SAMPLEPREP_SUMMARY Plasma or Serum Samples for Lipidomic, Biogenic Amine, and Primary Metabolomic SP:SAMPLEPREP_SUMMARY Analysis using a biphasic MeOH/MTBE/Water extraction procedure. The upper SP:SAMPLEPREP_SUMMARY organic phase was used for lipidomics analysis and the aqueous phase was used SP:SAMPLEPREP_SUMMARY for analysis of primary metabolism and biogenic amines. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Primary Metabolism CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus IV GC CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general_.pdf #MS MS:INSTRUMENT_NAME Leco Pegasus IV TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE NEGATIVE MS:MS_COMMENTS MS acquisition, data processing, and feature assignments were conducted at the MS:MS_COMMENTS West Coast Metabolomics Center. Please reference the attached protocols. MS:MS_RESULTS_FILE ST001211_AN002016_Results.txt UNITS:Peak height Has m/z:Yes Has RT:No RT units:No RT data #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak height MS_METABOLITE_DATA_START Samples 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Factors Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Control Group:Methotrexate Group:Methotrexate Group:Methotrexate Group:Methotrexate Group:Methotrexate Group:Methotrexate Group:Methotrexate Group:Methotrexate Group:Methotrexate Group:Methotrexate xylose 28919 33363 484 27420 27396 27173 29124 31756 25186 28885 23079 20472 22848 18132 23262 21656 23965 26738 36781 5521 xylitol 9287 11724 30773 13499 23080 10311 6243 20196 6680 10302 8958 10200 7962 8330 10321 9429 7750 9410 6946 3896 xanthosine 316 606 288 180 318 258 495 461 269 393 435 588 519 865 523 515 386 371 476 xanthine 1117 959 677 1267 1113 839 1038 1092 1058 1152 1033 1099 883 966 853 309 384 631 984 valine 754841 1044460 1381064 873922 900734 974284 697187 1077830 931630 861307 1500771 1287423 1336020 1172315 1573441 1258719 1300607 1545714 1340643 1032234 uridine 110261 59504 185526 92607 37190 52743 49241 31995 79101 42690 15515 17862 15798 24480 18776 26177 10585 11449 54875 44794 urea 152218 202880 261217 151354 192214 221322 234187 213834 181499 167189 173415 162188 179967 158280 204441 3085 158043 163226 184204 193261 uracil 28865 33715 36292 15023 23701 28857 32612 16897 18439 35181 49438 39043 57225 46426 62178 53255 39045 46515 60432 32179 UDP-N-acetylglucosamine 84875 95891 156034 74568 85645 80498 88437 84570 80194 87326 42918 37742 42484 44655 48592 41775 62310 65358 86829 39643 UDP-glucuronic acid 30662 32243 43884 36462 29044 28001 27322 35309 32868 23678 22125 23761 19806 25906 28048 20007 24533 29693 25507 22587 tyrosine 806463 944228 1212214 762904 873184 813301 822913 1028516 857604 809172 1257962 1209436 1197192 1062735 1282225 1154712 1133791 1310877 1230047 923760 tryptophan 233903 282943 242388 207697 278311 228803 226600 293412 250629 258647 341226 309900 321500 305087 370673 303086 323599 328370 263566 247194 trans-4-hydroxyproline 1645696 2502246 3048182 1829294 1857290 2074391 1849173 2374192 2078429 1869136 1797532 1525290 1481287 1473347 1892969 1575814 1548327 1855903 1571676 1227378 trans-4-hydroxy-L-proline 345855 194420 270604 162063 324793 248379 374028 262491 171048 284033 105684 138649 148939 134197 168806 180042 152044 183824 201006 134549 tocopherol alpha- 3436 3852 5789 2620 3603 3125 3552 3672 3480 3398 3832 3570 3362 4099 4534 2680 3055 3818 6109 720 thymidine-5-phosphate 849 534 685 589 806 896 561 746 1091 3754 692 1951 3841 3371 2331 2146 3881 18399 10420 thymidine 3355 24793 2923 23228 21734 18733 22978 21075 24630 11824 10470 11083 15598 26485 26637 19037 29231 18540 2013 threonine 432406 690125 771628 520020 530128 561548 459586 596670 557920 405017 680851 580970 614418 532472 678925 573281 532563 659153 537747 453350 threonic acid 1283 1672 1035 1423 1608 1359 1547 1397 1518 1076 1063 1047 1066 1305 1095 1085 1265 1434 961 taurine 383005 530285 576455 807762 535054 283746 355868 209279 599816 188292 878689 724912 535157 840740 542905 500203 609843 412700 225459 905800 succinic acid 62560 98957 163650 82549 111675 90430 58771 119606 78741 75255 107356 71485 99788 82808 118152 113484 97450 138029 89029 97389 stearic acid 574416 749893 1358887 570141 505831 484596 393976 513980 499047 583764 578906 482691 553362 504708 603170 469242 586174 512207 1054207 628167 spermidine 13113 22639 6347 10060 15302 14395 19996 16448 11627 22976 10830 7773 13410 5862 9622 13395 16584 14274 7055 8107 sorbitol 67765 86002 121475 74927 81280 79311 85193 90356 77695 82964 249964 221814 253950 199857 232752 219716 133595 139312 172992 166244 serine 452594 427535 601107 349413 509928 435553 347812 454692 395374 359216 1077360 1029468 1049455 883259 1296909 1122705 978884 1148864 1069849 711356 ribose 12105 20914 44789 28304 16131 17556 11148 21517 14430 15639 97916 92505 102494 90630 106433 95507 100532 105546 110265 110021 ribonic acid 943 1168 958 867 979 910 1136 1065 1002 816 707 842 709 960 593 760 867 990 767 ribitol 122528 139826 215367 113878 126311 122041 118169 110255 119674 120865 23439 22290 18443 21252 25594 11768 19185 22247 28463 21573 raffinose 452 444 677 390 750 474 600 619 430 498 651 556 667 723 251 160 157 229 2700 pyrophosphate 1003068 836425 2786212 668144 1062733 746929 1247217 861650 570988 1281116 440048 320179 512042 357629 524954 534367 661034 514738 1280400 371656 pyridoxine 1228 2458 2716 1802 2314 930 2756 2707 2859 2603 3578 3529 2551 2845 4306 3564 3008 3171 3970 3457 putrescine 130937 188566 404032 104966 195388 154866 188062 165626 126844 184269 110195 89102 128693 72961 80748 129597 90447 73015 84138 91589 pseudo uridine 19597 18704 15188 17772 13740 13359 18924 12889 15060 8666 9009 7192 8521 5418 6888 7395 6198 6247 6025 proline 5013486 3590643 8935222 7372058 6357956 7133665 5794608 4825856 7178124 6976355 4151519 5746097 6136293 5944956 7560829 6124057 6791029 7893426 5969450 5651431 pipecolinic acid 1035 1782 1745 1425 1728 1286 2489 1454 1547 1240 1174 1234 1114 1307 1219 1109 1361 1183 1014 phosphoethanolamine 7583 10023 68365 7834 10501 4606 8931 15305 5350 16628 29414 16672 32245 16969 16213 31889 9740 33318 191795 20123 phosphate 886534 84832 470290 334246 105013 345417 664567 807159 334893 444323 363175 364671 393546 696043 130174 304866 749856 625894 582668 422786 phenylalanine 462883 497540 703720 411139 502663 449768 405171 533179 426115 430480 652372 654014 641626 579279 780487 665950 636518 769609 679443 446409 phenaceturic acid 29563 34487 32279 12971 26904 30174 13147 25188 33150 19551 16371 19611 20663 2101 20045 18772 9135 11289 18488 pentadecanoic acid 5561 6303 13974 8811 6970 5164 4444 2253 6117 3551 5029 12229 7293 9912 14697 15545 5449 5993 11002 16851 pelargonic acid 95736 89470 182024 89854 64438 103640 55271 95258 75012 84615 73965 58620 63475 70380 111117 69638 63755 90775 175408 67459 pantothenic acid 104340 120821 189654 107187 116142 104783 104628 109948 119687 115386 67691 59164 63010 62801 69951 60061 66283 70238 78439 57198 palmitoleic acid 3659 5091 7100 3376 4441 3695 3169 3582 3807 3084 3146 3146 3097 2477 3783 2980 2758 3097 3680 2507 palmitic acid 129543 174758 284157 141306 138618 131658 96710 127814 126914 140258 117345 102296 107273 102087 132848 104369 116662 108819 155035 128459 oxoproline 10429518 12504648 11000621 11978902 11460035 11482607 11874324 11354318 11191476 10790914 9449569 10832746 11480171 3976960 11761588 11259574 3556355 2192931 12213245 orotic acid 11608 3880 10059 3705 10576 13710 14887 14107 8810 2293 601 772 702 762 807 599 851 569 907 819 ornithine 414836 492450 605189 388402 380612 430411 458486 471860 434449 454509 693108 558524 748436 570283 704596 597689 553356 617990 564911 632200 oleic acid 27273 37622 63882 28467 32194 25255 25736 27301 32798 27780 37673 34532 28431 31908 33349 30177 32219 30434 42394 35489 oleamide NIST 2006 3448 1012 763 1439 3554 3025 2802 2228 3235 2698 3060 2948 2547 1859 3137 2881 3419 2824 octadecylglycerol 2245 2745 3864 2018 2577 2271 2093 2470 2552 2620 1700 1379 1078 1627 2001 1397 1503 1130 1266 1543 octadecanol 21607 26004 30445 20032 24368 18234 21505 21066 19986 25303 17065 14555 16346 15932 19813 15787 17690 18581 24487 12616 nicotinamide 321898 229477 440753 236887 269559 239758 223299 258551 185664 237290 80926 90654 102424 95990 123116 98932 117615 120409 134636 89810 N-acetylputrescine 17051 20273 36848 13904 15508 13988 11639 19631 14960 17448 12299 9616 13337 7474 11384 13016 9394 20637 26492 8283 N-acetylglutamate 1597 1404 718 1589 1263 1765 1684 1893 1697 520 464 589 449 536 529 609 667 791 671 N-acetylgalactosamine 2712 3577 3007 3011 2841 2133 2970 2408 2230 673 2492 1726 2290 3052 3069 3116 3295 2679 2164 N-acetylaspartic acid 212028 228219 377256 204330 205948 201245 202928 191787 185716 204411 229327 214093 235769 232030 265007 232579 270804 36018 353619 245352 myristic acid 12468 16711 25062 14043 8552 13642 8150 11656 12196 11188 9505 6981 9642 8219 12316 9175 9059 2709 11775 7192 myo-inositol 1987798 1331160 1554794 1796643 676050 1704693 1700601 1671465 2091219 965698 820740 697240 1529852 681204 222161 1571212 1713479 2382666 1301884 monomyristin 1041 946 749 707 441 786 705 236 922 807 787 767 711 815 606 748 584 1408 750 methyl O-D-galactopyranoside 2242 2739 2196 2311 2241 2374 2412 2228 2237 774 1079 845 1305 1297 1287 1512 1437 1633 1069 methionine sulfoxide 20785 26052 9484 20763 30711 21636 21957 24774 18975 19472 51913 37840 46477 44083 49597 45399 48463 67020 58367 36874 methionine 247179 307110 410597 247833 270701 287239 249885 311902 263378 251466 487471 473937 465962 409959 556252 479845 459502 510934 468702 324216 methanolphosphate 84184 93048 140139 83373 100938 73941 83873 93228 77454 93421 52442 48345 50411 52216 64363 52693 67683 66344 58400 37799 mannose 1682 12779 1668 7942 1706 702 1689 1880 1626 9890 18583 14428 15912 20163 19937 3698 5678 1669 15656 mannitol 5253 6509 4707 6034 4615 5418 6345 5131 1741 7753 10741 11742 7795 10865 11952 8200 5198 10971 8958 maltotriose 409 538 594 457 643 801 679 617 398 539 530 464 924 460 448 437 197 226 294 916 malic acid 714625 755713 1125970 612720 721248 718239 725270 756847 769484 677663 762454 720928 735787 668478 832477 746341 793315 795475 925492 551308 maleimide 10165 14876 10432 10371 13481 8932 10147 10375 12850 12346 7518 12958 9965 12561 12671 12906 12196 16382 11643 lyxitol 71349 100235 146928 82943 92954 83786 82568 86683 84671 84014 35211 33542 35576 32791 38905 34591 31618 37529 27449 19459 lysine 106311 138734 75989 87676 147547 117200 134024 167045 107852 132460 252402 47907 281106 166765 211867 266702 231777 225753 220134 150673 levoglucosan 24534 19639 28780 36381 7672 25416 10046 19807 23553 12417 3186 4849 2691 8570 9414 4984 3770 9363 6187 5561 leucine 2127060 2109882 981538 1783110 2196263 2069084 1967909 2021775 1855452 2135983 2304083 2108413 2403026 2013118 2766010 2525028 2400524 2632222 2844416 1774842 lactulose 1123 1426 2236 1233 982 1006 1134 1200 805 1087 2118 2067 1556 2847 2039 1788 2096 3141 2422 2321 lactitol 441 527 504 458 520 579 322 512 536 1297 1922 1853 1865 702 1427 855 1127 2208 1778 lactic acid 2645819 2309310 2896210 2334884 2239368 2238434 2318590 2278289 2763264 1839209 1580028 1769914 1844917 812135 1890575 1912814 1531717 2194511 2080977 isothreonic acid 61387 77425 100916 52846 64364 66070 66530 69852 64339 62602 19959 17733 20440 17590 21505 20109 18950 21126 21552 15478 isomaltose 693 894 264 808 732 725 720 579 831 1031 769 1355 1191 1323 1025 1116 1057 1746 1224 isoleucine 2435190 2937091 3662014 2368404 2683020 2859273 2502802 3054646 2483989 2629182 2976146 2627172 2827140 2368597 3268075 2836949 2751511 3263557 2863025 2055378 isohexonic acid 561 1337 1890 1181 864 965 993 1253 1146 1074 844 294 101 674 601 796 750 760 1052 341 isocitric acid 784 488 378 459 420 849 477 511 700 4298 1808 4057 1380 3089 3826 3359 7248 8644 10789 inositol-4-monophosphate 24180 4889 33887 31749 32368 22925 27835 32944 36704 30417 33942 31631 26716 34853 33629 24363 30802 30917 40051 31853 inosine-5'-monophosphate 335542 315366 116882 254106 44702 225591 164280 99519 579422 122571 4580 8293 3357 17329 14607 11428 10311 16413 5404 9011 inosine 40118 41979 109506 44989 83308 32281 16166 71501 22097 35786 3517 7807 3937 5746 7965 6422 6321 8781 604 601 hypoxanthine 206721 168857 478482 189424 272882 149201 103966 248295 107161 156460 69365 121956 58770 62622 84628 63671 56623 73878 9585 2493 hydroquinone 820 846 792 735 759 765 905 887 803 612 575 598 665 708 531 789 853 2520 676 homoserine 5162 7679 9662 6513 7731 5617 5782 6337 6678 7288 3363 2910 3158 3294 3756 3056 3796 4686 3696 4025 histidine 42477 36889 56849 35319 37558 20815 87441 44497 37149 138736 116408 92709 92811 91801 105217 55168 134996 58837 175157 hexitol 101073 117800 206988 104245 111412 100687 100832 110147 106417 79539 106298 100036 111478 105820 121433 105048 106389 130121 174358 105841 hexadecylglycerol NIST 2386 4514 7768 4004 4908 4406 2883 4226 4220 4096 1938 2670 2333 2778 3415 3029 2426 2979 3518 2376 heptadecanoic acid 4583 9292 15396 7288 6752 6657 4061 6148 6146 6445 7124 5528 5305 5091 8648 6736 7151 7024 12170 7045 guanosine 2997 2668 5844 2490 4521 2069 1292 3927 1538 2134 411 526 420 372 363 485 547 491 338 232 guanine 6589 5358 8605 523 6584 4249 2440 7219 3382 3409 2306 3454 1702 2120 1011 1472 1307 1590 448 191 glycine 3199751 4031558 2962999 3658792 2841993 4123629 2789568 4290590 4128874 2757552 6008015 4176016 4511379 6381362 7469621 4530323 3270088 6376954 2480694 6029511 glycerol-alpha-phosphate 198237 264173 695248 483759 248677 332565 113170 465402 496260 279664 129162 39046 99995 68566 61969 49857 23681 52722 134097 328641 glycerol-3-galactoside 30011 14881 18611 33030 11784 19741 10507 29142 29516 15734 6703 5959 4981 9892 10450 5718 6331 12305 8944 7584 glyceric acid 1785 2588 5045 2614 406 2823 2012 2701 1138 1166 696 1862 1502 1644 2054 2136 2128 2028 1824 1482 glutathione 2604 1570 1944 3127 1934 1994 3650 1923 3111 1389 2397 1755 2210 2769 1663 2005 3057 6884 5036 glutaric acid 624 679 864 569 578 461 565 557 506 532 346 283 291 285 351 329 290 304 681 341 glutamine 1144081 1421472 1449559 1025407 1720175 1430993 1542228 2595758 1278535 1534342 1643007 1407048 1321351 1088249 1401613 1284483 1257520 1802813 1223504 968609 glutamic acid 4965257 5180588 4910431 4974710 2899042 4919380 2593977 4644370 4841287 1150573 4284747 4825749 2660437 5765145 5294859 5794847 6031751 3930021 1784570 glucose-6-phosphate 502 601 1690 521 575 579 1908 924 701 1121 310 820 894 1967 1374 1352 3163 1794 1776 glucose-1-phosphate 351817 396445 605819 391158 249923 313381 233738 327803 333659 300056 77963 87262 63835 129846 138516 105783 103576 161199 96097 87649 glucose 47005 38132 95891 27746 47271 31798 85634 146322 34011 149806 393734 347177 212568 251293 466397 30287 56602 34815 759974 glucosaminic acid 173 106 173 6315 58 5844 151 138 111 626 535 553 497 718 597 595 713 543 463 gluconic acid lactone 3154 3647 7195 3545 3245 2979 3058 3169 2047 2470 8956 608 563 15483 694 636 799 875 771 739 gluconic acid 21928 25046 45267 23971 22889 21166 21614 24395 23350 21886 2472 3321 2793 2572 2754 2634 3784 4363 4571 3285 glucoheptulose 15089 17255 27824 12779 15559 13181 14340 14241 14394 14041 12045 5364 7425 12224 13767 11824 1495 13358 19949 14030 galacturonic acid 16772 21093 30693 17630 17417 17476 16714 17436 18893 15487 10828 11791 11741 10581 12547 10490 9970 10702 13380 9847 galactose 4057 6538 5035 4408 3261 6184 3342 3440 2987 2965 687499 1274947 1345803 1150560 1420765 1582658 25075 35641 18422 1755327 galactinol 1376 1640 2648 1200 1854 1185 1760 1471 1379 1890 1462 1133 1047 1300 1412 1189 1792 1144 2036 1317 fumaric acid 479457 520978 607846 366194 381036 476725 462306 436857 483632 415488 353800 340702 382999 336279 459729 403823 362320 383100 428650 234856 fucose 1635 1847 1728 1926 1504 1867 1800 1374 1492 6158 5580 6020 5521 5897 5999 6781 5914 8865 6034 fructose-6-phosphate 11989 7809 9398 5339 7760 4472 15082 5230 8097 956 4886 2788 7113 6569 3813 4105 8204 5049 2496 fructose-1-phosphate 6043 3855 2078 5076 4675 1804 5812 5773 4310 7258 7463 920 8480 9785 8165 8126 6214 12818 6604 fructose 1338 1993 2234 2167 1897 2084 1355 2229 1447 1783 141355 145705 151789 141631 168335 153143 97422 120454 74367 138455 ethanolamine 401099 613839 195900 193653 376185 678206 168645 319276 274702 437647 269244 564539 274421 367153 387429 552596 380022 887969 292767 erythrose 2437 2578 3733 2302 2227 2566 1808 2208 1788 2543 1297 1667 1759 1576 1606 2035 1434 1414 1658 1428 erythritol 75499 85619 130570 73825 77173 82958 77388 81864 78488 78332 71652 67208 74930 65112 82880 72252 52536 73648 90288 66231 docosahexaenoic acid 4643 6554 7854 4156 6607 5000 4759 4933 6026 4794 11163 9631 7951 1979 8929 8405 8050 8554 10969 7625 dihydrocholesterol 3426 5837 4194 2543 6419 2863 3404 5778 2351 3179 4676 6264 3675 3719 4271 3333 6112 3865 7691 5359 D-erythro-sphingosine 523 1056 1085 1902 982 435 2055 2550 798 3550 4848 3335 3104 6214 4539 4264 6748 878 1819 cytidine-5-monophosphate 3510 4339 5654 6040 2104 1756 2021 5960 7142 4261 2741 3020 1535 3707 1829 1337 2976 2358 3216 7374 cytidine 7309 4531 4605 4632 3472 2895 2418 3403 3668 2424 1279 2807 2693 3093 1819 1124 1533 967 4279 cysteine-glycine 44451 57387 13308 47370 61991 39869 52624 74955 60091 45142 92658 91253 92104 82309 82504 70572 72164 83477 60985 88274 cysteine 357888 737349 612720 427189 351792 556859 470939 356117 652361 398521 892410 594519 821532 636968 752486 606734 492366 492496 628494 552257 cyanoalanine 8829 13557 22908 9700 7317 9563 6987 10498 10251 8488 9499 6633 6227 8548 8834 7012 6312 8222 3726 6846 creatinine 7547978 3767210 9162064 6328317 6468826 7692099 7219440 4958197 4846258 6059097 4336348 6087888 3193859 4180581 3633326 2763523 4287502 3106232 8143506 5835739 citrulline 32838 41757 54637 35398 37547 32768 32484 48412 35140 28914 58833 46717 58825 47528 59890 58122 50535 55924 57216 47195 citric acid 41146 27971 52218 27463 26019 24711 52266 26955 25393 41835 272150 190981 283214 87509 199871 253102 244564 452589 515418 706575 cis-gondoic acid 1581 1954 2224 1640 1893 1521 1549 1588 1462 1304 3522 2765 2538 3064 4117 2289 2111 2218 2835 2491 cholesterol 2462439 2533827 4971967 2617399 2419691 2063402 2209003 1890197 2245693 2104243 1983664 2173071 2584655 2755231 2497692 2047256 1961102 2169901 3484707 1537502 cerotinic acid 2764 2915 5622 2731 3233 2234 2841 2730 2225 2128 1289 2170 1068 1922 916 945 2059 1861 3709 1368 cellobiose 273 453 220 260 331 527 388 291 299 458 368 224 462 345 495 560 292 208 244 201 caprylic acid 1329086 1397326 2105939 1243106 830163 1291442 1473325 1356647 1299513 1600799 1073483 1196509 1166773 1221248 1113372 1284365 1339135 1366124 1656050 1210754 butyrolactam NIST 21119 20033 19261 14733 20869 11908 22969 24926 11014 10701 10701 9242 12351 14736 5125 8449 11985 7743 14543 beta-glycerolphosphate 3359 13330 13446 12415 3904 9892 14471 11877 13232 5962 4118 1099 4798 3970 3049 3058 3943 10738 9681 beta-alanine 344276 545581 817683 382209 453077 432255 404773 417502 397205 446350 308311 252961 306485 219329 281095 293104 257063 261090 379703 183314 benzoic acid 17195 17089 32291 14937 12036 16974 12204 16492 15315 14548 11616 10885 11015 12325 14226 14302 12906 13607 18187 13476 behenic acid 5879 7849 18609 7612 5313 5876 7631 8429 6627 8227 7059 4322 5299 9416 8322 4835 8714 9662 14094 6742 aspartic acid 2623682 2274061 2538077 1831817 1652965 1971761 2879948 2357060 1919262 1944939 5418632 5161750 2697455 3662165 2369877 2807934 3107377 4555914 5085693 4622222 asparagine 1182735 2007078 2146055 1159887 1479738 1558467 1375093 1675319 1549525 1410625 1172442 976930 1100597 1049560 1320497 1109420 966595 1132662 1073018 794719 arachidonic acid 8364 13432 20953 8424 11977 7500 8213 8446 11991 8425 20380 14812 18778 17739 13587 15725 15253 18020 24005 19048 arachidic acid 26966 30392 25392 26625 20679 21143 19572 22918 27258 21504 30466 31047 23749 36686 34793 23192 22676 28588 33209 31815 arabitol 86035 101153 84099 90872 85572 82889 87685 87276 86014 36691 33935 36154 33320 39564 34861 34687 38440 39883 28594 aminomalonate 85233 111931 247947 28547 111237 82626 56639 79678 52011 49857 137235 55726 169983 70516 80312 147759 153569 69101 282195 59465 alpha-aminoadipic acid 5480 6386 8091 5245 4162 5915 5716 6575 6233 4903 6110 4993 5560 5440 6390 4914 4858 5617 5257 5838 allantoic acid 2296 2211 1997 2136 1842 725 2117 2132 2191 711 1824 1704 1357 2585 1813 2050 2151 1814 1749 alanine 1088505 688167 1665129 1084322 1018788 1269705 967954 1368283 1105451 1072954 2064988 1751325 1811899 1755438 2213514 1891173 1533592 1985932 1643857 1408620 adipic acid 2871 4953 16772 3210 3197 2969 3289 3300 2799 3281 2333 2190 1127 2302 3038 1420 1438 2779 17164 2958 adenosine-5-monophosphate 902737 627383 652106 1031514 713552 621312 429212 921319 827855 572701 143544 138329 119607 219546 169114 85088 85579 136091 72804 317444 adenosine 6653 9322 16734 9024 12313 7956 7504 12894 6926 9109 4860 4102 4259 4843 4968 4874 5918 5608 5540 4093 adenine 71992 72703 115726 78053 64537 65259 69192 81798 63921 67630 38289 38102 38556 38196 40461 40713 51879 56800 63922 57652 aconitic acid 897 868 742 721 516 1062 1073 940 930 1649 1606 2921 1412 2174 2445 2582 3644 4292 5186 acetophenone NIST 10019 9290 13234 7609 7467 9998 9823 8327 6630 11770 9265 7011 9566 7760 11283 11922 10001 9821 11198 8935 5-methyluridine NIST 966 1587 508 1221 825 1148 625 731 771 542 411 499 421 412 253 419 350 672 165 5-methoxytryptamine 8701 13779 23656 8192 19131 9327 14535 11291 10679 14231 17877 12970 19844 13362 17512 14656 22443 18280 22893 4137 5'-deoxy-5'-methylthioadenosine 53343 59571 69709 41710 52411 44260 55942 47890 56457 47993 23967 20708 24674 24357 24131 19858 24683 19809 21291 29020 5-aminovaleric acid 16734 18690 38592 14105 18401 16562 15756 15721 15579 17972 16404 14457 13104 7405 13200 17407 14048 17890 20441 6102 4-hydroxybutyric acid 1539 1804 4039 1759 2424 1848 1633 2754 1171 1909 1623 1552 1583 1891 2506 2398 2231 2676 1572 1134 4',5-dihydroxy-7-glucosyloxyflavanone 989 1001 1037 993 919 876 1050 1026 874 1356 1567 1511 1693 1446 1486 1491 1376 1776 1715 3-phosphoglycerate 567 745 908 511 839 642 1599 310 841 762 726 646 781 797 603 604 1263 2155 2096 3-hydroxybutyric acid 8493 6126 8541 9123 6133 10690 10723 6232 4347 8852 3736 2178 6392 5356 6050 4309 6487 4426 16663 7551 3-hydroxy-3-methylglutaric acid 2218 2790 2087 2285 1801 2491 2454 2269 2038 4690 4773 4772 4697 5509 4138 6110 7448 7989 2538 3,6-anhydro-D-galactose 1003 782 690 817 435 692 632 937 673 1012 552 1245 1383 1823 1637 1054 969 1180 1438 2-monopalmitin 39953 62840 63823 37275 46764 45789 46082 34932 50741 46625 69076 53613 65788 49872 49699 35694 40138 17798 57578 43117 2-monoolein 53448 72537 71309 41065 43767 44741 53201 38395 54798 46625 101563 83380 102654 79018 87151 61894 60585 37765 79501 66283 2-ketobutyric acid 11290 15197 24517 9984 19162 14424 16974 14524 14360 16177 14181 10097 12753 9182 10774 11009 16040 14282 18081 9254 2-ketoadipic acid 17165 6012 29222 14218 6943 15787 16173 15985 12644 12247 11344 10672 11075 11582 10620 13517 12523 13126 16388 12572 2-hydroxyvaleric acid 4259 5074 7011 3775 2882 4615 4801 5044 4393 4577 2944 2989 2815 3258 2738 3014 1466 3404 4118 3332 2-hydroxyglutaric acid 17784 19969 26303 17346 21638 20473 19060 19813 20703 19358 3398 3317 3252 3283 4844 3569 4703 6064 3338 5393 2-deoxypentitol NIST 15240 16270 25051 12793 14145 15542 12950 16142 13341 13375 19295 18509 19396 18402 21792 20185 20649 22980 23678 14599 2-aminobutyric acid 27404 38443 52303 34164 31227 37217 25408 38562 35220 32984 27899 22373 23769 22599 30623 24400 24403 30859 27733 22722 2,5-dihydroxypyrazine NIST 262509 412002 484969 234205 269726 246990 281564 306325 327433 303464 283874 269687 303854 191213 207913 255088 255884 267025 287225 172825 1-monostearin 3976 5072 4117 5230 3594 3332 4237 4059 802 3051 3099 2595 3723 3897 3109 3977 3135 4695 2359 1-monopalmitin 8460 12355 11236 5271 9352 5382 6759 4829 7528 8476 11582 6999 3246 5326 7631 5240 5548 7974 6006 3729 1-hexadecanol 15690 18686 26476 16262 16707 17336 16319 16193 17705 18442 11427 11109 11127 11085 13843 11151 13939 13921 16794 8147 1,5-anhydroglucitol 4728 5874 2925 5276 5030 5234 5071 4700 4917 2557 2356 2021 1799 3161 2538 2563 3005 4212 2204 1,2,4-benzenetriol 2630 2483 18552 5021 2024 3346 2017 3637 3872 2465 1839 2265 1635 3269 3575 1638 1832 3253 13625 4159 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z BB id spectrum PubChem ID KEGG ID InChI Key xylose 544100 103 114791 85:81.0 86:434.0 87:369.0 88:168.0 89:3297.0 90:153.0 91:198.0 96:30.0 100:1260.0 101:908.0 103:31913.0 104:3384.0 105:2776.0 112:105.0 113:240.0 114:586.0 115:370.0 116:178.0 117:2041.0 118:237.0 119:482.0 121:19.0 123:18.0 124:32.0 126:98.0 127:127.0 129:2166.0 130:428.0 131:1088.0 132:170.0 133:3096.0 134:379.0 137:20.0 142:128.0 143:380.0 145:269.0 146:60.0 147:7545.0 148:915.0 149:765.0 150:97.0 157:112.0 158:55.0 159:30.0 160:3418.0 161:382.0 162:97.0 163:232.0 164:132.0 165:48.0 167:27.0 168:181.0 170:37.0 172:94.0 173:162.0 175:247.0 176:80.0 188:19.0 189:2681.0 190:399.0 191:463.0 198:94.0 200:52.0 203:123.0 204:530.0 205:582.0 207:184.0 215:73.0 216:201.0 217:9744.0 218:2108.0 219:761.0 221:202.0 232:60.0 233:452.0 234:414.0 235:74.0 236:47.0 240:48.0 251:16.0 256:123.0 257:43.0 262:155.0 263:55.0 277:549.0 278:192.0 279:89.0 280:39.0 288:52.0 290:31.0 292:20.0 295:26.0 306:23.0 307:3677.0 308:725.0 309:342.0 310:87.0 320:19.0 332:29.0 363:29.0 387:29.0 406:52.0 419:33.0 422:22.0 424:21.0 440:17.0 442:42.0 467:22.0 480:21.0 490:20.0 495:42.0 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 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 99:1558.0 100:41058.0 101:6555.0 102:3952.0 103:6374.0 104:899.0 105:633.0 110:1390.0 111:263.0 112:2218.0 113:1055.0 114:6510.0 115:2943.0 116:1153.0 117:4102.0 118:1273.0 119:1387.0 120:34.0 121:95.0 122:89.0 123:66.0 124:112.0 125:82.0 126:230.0 128:5308.0 129:3668.0 130:4722.0 131:5210.0 132:8091.0 133:9781.0 134:1607.0 135:73.0 139:40.0 140:117.0 141:133.0 142:2087.0 143:1279.0 144:224917.0 145:29590.0 146:11099.0 147:45446.0 148:7550.0 149:4466.0 150:414.0 155:26.0 156:4524.0 157:783.0 158:944.0 159:1039.0 160:998.0 161:282.0 162:98.0 163:804.0 164:39.0 165:79.0 166:20.0 167:15.0 170:15.0 171:60.0 172:145.0 173:89.0 174:897.0 175:278.0 180:20.0 186:53.0 188:101.0 195:23.0 200:29.0 201:57.0 202:231.0 203:1515.0 204:150.0 205:131.0 212:25.0 214:41.0 215:32.0 216:75.0 218:30778.0 219:7053.0 220:2659.0 221:383.0 222:79.0 224:11.0 227:21.0 228:488.0 240:23.0 246:1200.0 247:282.0 248:110.0 260:54.0 261:24.0 270:21.0 273:18.0 274:30.0 289:16.0 299:18.0 306:21.0 318:28.0 347:15.0 354:36.0 359:23.0 360:23.0 363:25.0 364:19.0 366:27.0 368:18.0 375:23.0 385:25.0 390:17.0 391:26.0 403:18.0 408:28.0 424:15.0 448:14.0 454:21.0 459:17.0 474:16.0 482:20.0 486:21.0 496:31.0 6287 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N uridine 861508 217 14815 85:38.0 86:16.0 87:11.0 88:11.0 89:85.0 91:9.0 92:3.0 93:5.0 94:11.0 95:26.0 97:5.0 99:146.0 100:46.0 101:72.0 103:551.0 104:39.0 105:323.0 107:5.0 109:17.0 110:8.0 111:3.0 112:3.0 113:55.0 114:1.0 115:80.0 116:27.0 117:70.0 118:2.0 119:12.0 121:6.0 122:6.0 125:1.0 127:42.0 129:189.0 130:39.0 131:87.0 132:7.0 133:129.0 134:30.0 135:16.0 136:2.0 137:1.0 138:2.0 140:13.0 141:13.0 142:8.0 143:122.0 145:4.0 146:6.0 147:292.0 148:117.0 149:29.0 152:2.0 153:23.0 154:15.0 155:18.0 157:13.0 161:6.0 163:8.0 165:2.0 167:8.0 168:9.0 169:326.0 170:33.0 171:29.0 172:5.0 173:5.0 174:28.0 175:8.0 179:4.0 180:4.0 183:11.0 184:14.0 185:50.0 186:5.0 187:4.0 188:9.0 189:36.0 191:111.0 192:7.0 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143:1208.0 144:607.0 145:70.0 146:69.0 147:3156.0 148:438.0 149:522.0 150:90.0 152:73.0 154:84.0 155:169.0 156:1364.0 157:359.0 158:54727.0 159:8307.0 160:2243.0 161:234.0 168:91.0 170:2486.0 171:359.0 172:146.0 184:76.0 185:72.0 187:37.0 188:70.0 197:16.0 201:26.0 210:20.0 211:53.0 212:26.0 214:38.0 215:31.0 216:48.0 219:25.0 228:30.0 230:125.0 231:158.0 232:65.0 242:95.0 243:21.0 244:37.0 248:15.0 249:30.0 259:50.0 260:3522.0 261:761.0 262:310.0 263:51.0 274:27.0 278:19.0 287:28.0 298:17.0 299:57.0 300:42.0 303:21.0 312:17.0 318:19.0 319:29.0 322:29.0 328:21.0 330:21.0 338:31.0 342:21.0 347:24.0 352:17.0 353:24.0 360:26.0 361:29.0 362:18.0 364:28.0 365:25.0 370:22.0 371:28.0 372:21.0 373:28.0 375:28.0 379:24.0 381:19.0 383:18.0 384:22.0 385:20.0 386:25.0 387:17.0 389:21.0 390:18.0 393:27.0 394:16.0 403:34.0 404:17.0 407:22.0 408:20.0 409:15.0 411:36.0 413:22.0 421:18.0 434:22.0 445:36.0 450:34.0 453:36.0 455:24.0 458:22.0 464:29.0 466:19.0 471:23.0 480:36.0 485:16.0 493:17.0 499:30.0 PMMYEEVYMWASQN-DMTCNVIQSA-N tocopherol alpha- 1067809 237 100 85:207.0 87:84.0 88:72.0 91:780.0 92:83.0 93:140.0 94:40.0 95:435.0 97:218.0 99:100.0 103:358.0 105:440.0 106:76.0 107:223.0 108:54.0 109:243.0 110:64.0 111:199.0 112:52.0 113:56.0 115:104.0 116:123.0 117:293.0 119:705.0 120:82.0 121:197.0 129:158.0 131:400.0 134:108.0 135:351.0 136:189.0 141:89.0 145:154.0 147:430.0 149:213.0 159:143.0 161:190.0 162:65.0 163:233.0 164:77.0 174:64.0 175:152.0 177:175.0 178:150.0 179:135.0 187:130.0 188:82.0 189:159.0 191:142.0 193:493.0 194:161.0 197:35.0 199:33.0 204:38.0 205:199.0 206:104.0 208:676.0 209:334.0 212:19.0 216:56.0 219:104.0 220:108.0 221:766.0 222:220.0 223:549.0 224:131.0 225:56.0 226:34.0 231:78.0 233:136.0 234:136.0 235:155.0 236:4753.0 237:8656.0 238:1427.0 239:294.0 240:83.0 245:59.0 246:60.0 248:107.0 249:161.0 258:21.0 261:104.0 262:144.0 263:50.0 268:51.0 270:30.0 274:30.0 275:121.0 276:56.0 277:443.0 278:93.0 283:83.0 284:14.0 287:26.0 290:24.0 291:53.0 295:45.0 316:19.0 338:24.0 343:37.0 355:33.0 359:26.0 360:19.0 361:39.0 369:24.0 390:30.0 391:27.0 398:20.0 406:32.0 420:28.0 429:14.0 445:18.0 451:21.0 455:21.0 465:20.0 478:21.0 490:25.0 500:43.0 638015 C00376 NCYCYZXNIZJOKI-OVSJKPMPSA-N thymidine-5-phosphate 608111 170 1810 87:88.0 97:77.0 99:95.0 103:187.0 104:233.0 110:77.0 111:147.0 113:102.0 115:102.0 125:33.0 127:209.0 129:89.0 133:883.0 134:20.0 135:237.0 137:127.0 142:34.0 143:56.0 153:10.0 155:1837.0 156:118.0 157:31.0 167:32.0 169:1843.0 170:2609.0 171:674.0 172:3.0 181:236.0 182:17.0 183:93.0 195:49.0 211:3659.0 212:453.0 213:211.0 225:88.0 227:272.0 243:1085.0 244:156.0 253:39.0 299:908.0 300:108.0 301:47.0 315:341.0 316:22.0 317:13.0 9700 C00364 GYOZYWVXFNDGLU-XLPZGREQSA-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 taurine 556690 326 411 86:2130.0 87:334.0 88:217.0 89:78.0 92:47.0 93:57.0 97:88.0 98:93.0 99:119.0 100:4174.0 101:454.0 102:217.0 103:217.0 107:36.0 108:25.0 109:19.0 112:58.0 113:180.0 114:847.0 115:350.0 116:363.0 117:448.0 118:82.0 119:207.0 120:64.0 121:24.0 122:20.0 123:74.0 125:29.0 126:59.0 127:101.0 128:32.0 129:92.0 130:2016.0 131:964.0 132:316.0 133:2858.0 134:422.0 135:269.0 139:20.0 143:41.0 144:51.0 146:193.0 147:7511.0 148:1222.0 149:634.0 150:83.0 152:70.0 153:97.0 154:40.0 155:20.0 158:77.0 160:649.0 161:109.0 162:69.0 163:22.0 165:17.0 170:31.0 172:580.0 173:127.0 174:2470.0 175:412.0 176:155.0 186:17.0 187:44.0 188:1140.0 189:242.0 190:113.0 195:65.0 196:49.0 201:14.0 204:34.0 205:41.0 210:25.0 211:131.0 213:21.0 215:13.0 225:650.0 226:79.0 227:83.0 231:21.0 238:473.0 239:70.0 240:60.0 242:22.0 247:16.0 248:196.0 251:14.0 252:22.0 254:26.0 255:36.0 261:27.0 262:16.0 267:15.0 269:24.0 275:18.0 277:16.0 279:37.0 281:26.0 284:17.0 286:27.0 290:13.0 292:32.0 296:32.0 297:39.0 299:14.0 301:14.0 302:16.0 303:39.0 305:31.0 306:16.0 307:15.0 308:21.0 309:22.0 318:18.0 321:22.0 323:12.0 325:86.0 326:2877.0 327:829.0 328:461.0 329:136.0 330:55.0 332:28.0 334:21.0 335:26.0 336:17.0 337:18.0 342:21.0 343:20.0 347:20.0 354:21.0 355:21.0 356:29.0 363:14.0 364:21.0 369:26.0 371:23.0 372:21.0 376:25.0 378:19.0 379:27.0 380:29.0 381:28.0 382:22.0 385:29.0 387:25.0 388:29.0 391:31.0 392:22.0 394:22.0 395:29.0 396:27.0 397:31.0 401:24.0 403:34.0 404:22.0 405:30.0 406:26.0 407:29.0 408:18.0 416:33.0 417:19.0 418:30.0 420:28.0 421:13.0 423:14.0 426:21.0 427:25.0 428:41.0 429:19.0 430:31.0 433:26.0 435:13.0 436:18.0 438:25.0 439:14.0 440:31.0 441:20.0 442:17.0 445:26.0 447:37.0 451:16.0 453:31.0 454:17.0 456:20.0 457:25.0 458:18.0 459:17.0 461:20.0 462:23.0 463:23.0 464:25.0 465:27.0 467:15.0 468:15.0 469:22.0 472:31.0 474:25.0 477:18.0 481:30.0 483:34.0 485:41.0 486:14.0 490:19.0 491:27.0 492:16.0 1123 C00245 XOAAWQZATWQOTB-UHFFFAOYSA-N succinic acid 370608 247 161 85:303.0 87:764.0 88:359.0 89:340.0 91:55.0 92:42.0 95:84.0 98:86.0 99:324.0 101:577.0 102:330.0 103:701.0 104:172.0 105:342.0 106:78.0 107:93.0 111:30.0 113:629.0 114:213.0 115:891.0 116:1231.0 117:1124.0 118:170.0 119:320.0 120:104.0 124:22.0 126:77.0 128:196.0 129:6064.0 130:1045.0 131:1466.0 132:345.0 133:2204.0 135:234.0 136:65.0 137:16.0 138:15.0 142:39.0 143:223.0 145:378.0 147:57887.0 148:9490.0 149:4894.0 150:507.0 151:148.0 152:18.0 153:16.0 155:36.0 156:209.0 157:342.0 158:67.0 160:64.0 161:78.0 162:53.0 163:149.0 164:28.0 170:80.0 171:91.0 172:2182.0 173:1171.0 175:368.0 176:107.0 179:22.0 181:91.0 182:18.0 183:39.0 185:50.0 186:60.0 187:85.0 188:116.0 190:87.0 191:226.0 192:23.0 193:56.0 195:64.0 196:30.0 197:56.0 198:26.0 199:30.0 200:30.0 201:196.0 203:159.0 204:37.0 206:23.0 207:41.0 211:17.0 213:36.0 215:182.0 216:174.0 217:94.0 218:309.0 219:42.0 222:28.0 226:18.0 227:23.0 228:28.0 229:19.0 230:28.0 232:16.0 238:26.0 239:16.0 241:38.0 247:3158.0 248:569.0 249:300.0 250:51.0 251:19.0 256:27.0 259:27.0 261:22.0 262:125.0 264:21.0 267:16.0 268:26.0 270:40.0 272:27.0 278:17.0 279:22.0 280:30.0 281:24.0 284:17.0 287:32.0 288:30.0 290:15.0 291:41.0 292:17.0 296:35.0 308:33.0 310:34.0 313:21.0 314:21.0 315:31.0 316:19.0 325:17.0 326:25.0 327:27.0 330:16.0 331:42.0 332:30.0 335:24.0 336:43.0 340:21.0 343:20.0 346:33.0 347:17.0 348:25.0 350:19.0 351:37.0 352:12.0 356:18.0 364:14.0 369:21.0 371:31.0 372:19.0 374:22.0 375:30.0 376:30.0 378:35.0 379:27.0 383:18.0 387:27.0 390:29.0 391:23.0 392:35.0 397:22.0 398:19.0 399:29.0 400:18.0 406:42.0 409:21.0 410:28.0 413:25.0 414:24.0 415:21.0 416:38.0 417:29.0 418:32.0 419:21.0 420:31.0 421:30.0 422:30.0 423:25.0 424:23.0 425:34.0 426:40.0 429:39.0 431:46.0 432:24.0 434:16.0 435:25.0 436:33.0 437:38.0 438:22.0 439:22.0 440:48.0 441:38.0 442:22.0 443:17.0 444:21.0 445:21.0 446:26.0 447:37.0 448:35.0 449:35.0 450:39.0 451:42.0 453:18.0 455:31.0 457:23.0 458:15.0 459:29.0 461:35.0 462:44.0 463:35.0 464:45.0 465:17.0 466:21.0 468:12.0 469:28.0 472:32.0 473:28.0 477:34.0 478:48.0 480:18.0 484:37.0 486:44.0 488:18.0 489:42.0 490:26.0 491:39.0 492:25.0 493:16.0 494:16.0 496:19.0 497:17.0 499:27.0 1110 C00042 KDYFGRWQOYBRFD-UHFFFAOYSA-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 spermidine 792924 144 1714 86:2249.0 87:97.0 88:90.0 98:50.0 99:209.0 100:1315.0 101:269.0 102:322.0 103:48.0 112:85.0 114:376.0 115:652.0 116:3899.0 117:324.0 118:176.0 123:24.0 126:189.0 128:490.0 129:447.0 130:615.0 131:43.0 132:12.0 140:80.0 142:727.0 144:4737.0 145:505.0 146:609.0 154:339.0 155:8.0 156:1970.0 157:646.0 158:219.0 159:4.0 160:1566.0 161:106.0 162:47.0 168:3.0 170:695.0 171:46.0 172:1272.0 173:230.0 174:2750.0 175:435.0 176:137.0 183:4.0 186:220.0 188:58.0 200:279.0 201:380.0 202:18.0 214:206.0 217:55.0 243:7.0 245:56.0 255:8.0 1102 C00315 ATHGHQPFGPMSJY-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 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 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 599680 292 1683 85:227.0 86:88.0 87:301.0 88:189.0 89:1714.0 90:165.0 92:75.0 93:53.0 98:147.0 99:481.0 100:3713.0 101:2153.0 102:4583.0 103:29677.0 104:2992.0 105:1403.0 110:143.0 111:44.0 112:63.0 113:396.0 114:93.0 115:933.0 116:854.0 117:9305.0 118:835.0 119:929.0 120:54.0 121:81.0 123:25.0 124:12.0 125:90.0 126:47.0 127:17.0 128:340.0 129:5571.0 130:3345.0 131:4080.0 132:826.0 133:8223.0 134:602.0 135:562.0 137:46.0 139:39.0 140:90.0 141:1032.0 142:367.0 143:4590.0 144:757.0 145:631.0 146:187.0 147:40238.0 148:5927.0 149:4310.0 150:456.0 151:211.0 152:3764.0 153:254.0 154:5.0 155:440.0 156:1116.0 157:2145.0 158:390.0 159:275.0 160:76.0 161:315.0 163:366.0 164:27.0 167:11.0 168:28.0 169:367.0 170:81.0 171:464.0 172:106.0 173:204.0 175:855.0 176:124.0 177:276.0 178:30.0 180:206.0 181:4.0 182:13.0 184:41.0 185:245.0 187:113.0 189:6811.0 190:1887.0 191:3135.0 192:378.0 193:214.0 194:8.0 196:26.0 199:45.0 201:322.0 202:97.0 203:463.0 204:4503.0 205:5434.0 206:1243.0 207:1278.0 208:287.0 212:19.0 215:438.0 216:90.0 217:19086.0 218:4004.0 219:2380.0 220:491.0 221:2259.0 222:441.0 223:216.0 226:21.0 228:33.0 229:322.0 230:129.0 231:533.0 232:109.0 233:105.0 234:47.0 236:5.0 241:1.0 243:59.0 244:15.0 245:275.0 246:137.0 247:35.0 248:5.0 249:28.0 253:25.0 256:42.0 257:1488.0 258:307.0 259:224.0 260:48.0 261:44.0 263:32.0 264:25.0 265:259.0 266:3.0 267:58.0 270:10.0 271:14.0 275:15.0 276:20.0 277:1814.0 278:581.0 279:322.0 280:11.0 282:12.0 285:10.0 288:3.0 289:8.0 291:439.0 292:17082.0 293:5121.0 294:2542.0 295:464.0 296:127.0 300:2.0 302:40.0 303:224.0 304:137.0 305:2932.0 306:977.0 307:2769.0 308:774.0 309:318.0 310:63.0 311:7.0 313:41.0 314:16.0 316:31.0 319:428.0 320:140.0 321:217.0 323:11.0 327:17.0 328:4.0 330:1.0 331:1193.0 332:400.0 333:2522.0 334:657.0 335:311.0 336:70.0 337:32.0 338:1.0 339:12.0 341:35.0 346:55.0 347:166.0 348:22.0 352:9.0 356:18.0 362:6.0 369:1.0 372:13.0 377:16.0 378:20.0 379:192.0 380:31.0 381:68.0 385:1.0 387:41.0 389:2.0 391:10.0 393:214.0 394:125.0 396:13.0 401:26.0 402:14.0 415:15.0 421:408.0 422:154.0 423:139.0 424:17.0 429:2.0 431:7.0 436:13.0 438:8.0 443:2.0 444:16.0 445:10.0 459:86.0 460:13.0 461:2.0 462:47.0 465:22.0 467:16.0 468:1.0 488:32.0 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 raffinose 1120886 361 3190 85:33.0 86:57.0 89:118.0 97:9.0 99:119.0 101:141.0 103:2918.0 104:200.0 109:167.0 113:29.0 115:39.0 116:161.0 117:590.0 119:118.0 127:20.0 129:3784.0 130:442.0 131:389.0 132:40.0 133:755.0 139:34.0 141:95.0 142:74.0 143:448.0 144:16.0 145:42.0 147:2732.0 148:202.0 149:232.0 150:2.0 153:60.0 155:407.0 156:35.0 157:463.0 158:48.0 159:18.0 161:17.0 162:10.0 163:129.0 169:2550.0 170:335.0 171:169.0 173:16.0 175:16.0 176:9.0 177:47.0 183:139.0 187:22.0 189:460.0 190:124.0 191:1240.0 192:156.0 193:279.0 199:126.0 201:69.0 203:142.0 204:2972.0 205:718.0 206:169.0 207:660.0 208:195.0 209:20.0 215:119.0 216:26.0 217:3764.0 218:881.0 219:323.0 220:12.0 221:196.0 222:14.0 229:132.0 230:216.0 231:139.0 232:98.0 243:746.0 244:120.0 245:188.0 246:21.0 251:50.0 252:38.0 257:109.0 259:33.0 267:57.0 269:3.0 271:759.0 272:96.0 273:117.0 275:14.0 281:115.0 283:60.0 289:15.0 291:66.0 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653546 280 171823 86:77.0 87:84.0 88:63.0 93:204.0 94:85.0 97:33.0 103:49.0 106:174.0 107:110.0 109:59.0 113:48.0 116:19.0 118:127.0 119:128.0 120:21.0 122:63.0 123:13.0 130:183.0 132:174.0 133:302.0 134:209.0 135:202.0 137:85.0 138:20.0 147:1263.0 148:644.0 149:592.0 150:102.0 154:7.0 162:73.0 163:93.0 164:122.0 166:101.0 171:18.0 176:89.0 178:106.0 180:207.0 181:99.0 190:7.0 193:66.0 194:33.0 196:8.0 197:27.0 204:39.0 207:120.0 208:184.0 213:35.0 220:6.0 223:15.0 239:25.0 252:140.0 253:82.0 264:35.0 268:23.0 270:13.0 279:26.0 280:2470.0 281:745.0 282:293.0 285:16.0 288:12.0 293:22.0 295:512.0 296:167.0 297:182.0 298:20.0 299:44.0 308:134.0 309:50.0 313:57.0 323:12.0 328:9.0 329:9.0 331:10.0 345:6.0 354:7.0 355:21.0 356:9.0 369:17.0 370:72.0 371:22.0 372:19.0 373:13.0 398:8.0 425:12.0 428:10.0 434:10.0 480:10.0 487:10.0 1054 C00314 LXNHXLLTXMVWPM-UHFFFAOYSA-N putrescine 588872 174 281 85:106.0 86:1644.0 87:360.0 90:37.0 91:47.0 93:72.0 97:52.0 98:91.0 99:275.0 100:967.0 101:186.0 102:150.0 103:37.0 109:33.0 112:104.0 113:119.0 114:216.0 115:58.0 116:210.0 117:183.0 120:49.0 122:31.0 124:24.0 126:119.0 129:53.0 130:512.0 131:209.0 132:150.0 133:84.0 136:45.0 138:29.0 139:37.0 142:233.0 143:70.0 144:75.0 146:99.0 149:45.0 151:30.0 152:18.0 154:31.0 156:39.0 158:99.0 159:27.0 160:62.0 161:42.0 164:30.0 168:34.0 170:51.0 172:352.0 174:6578.0 175:890.0 176:445.0 181:26.0 185:11.0 187:84.0 197:19.0 200:334.0 208:41.0 214:411.0 215:45.0 220:34.0 224:46.0 231:24.0 241:41.0 242:28.0 245:28.0 247:13.0 260:37.0 263:31.0 267:37.0 275:24.0 279:19.0 280:30.0 281:41.0 284:28.0 287:26.0 291:31.0 292:29.0 293:44.0 301:33.0 306:26.0 309:23.0 313:23.0 314:14.0 321:37.0 324:23.0 325:24.0 326:17.0 327:26.0 328:17.0 329:39.0 330:43.0 331:19.0 336:24.0 337:16.0 338:40.0 342:49.0 347:22.0 348:23.0 350:41.0 352:35.0 356:32.0 361:56.0 363:44.0 365:24.0 367:10.0 368:52.0 369:32.0 371:25.0 373:21.0 374:78.0 375:38.0 376:46.0 378:34.0 379:33.0 380:13.0 381:43.0 382:24.0 383:12.0 385:29.0 392:18.0 393:44.0 394:39.0 396:21.0 398:34.0 399:27.0 400:13.0 401:40.0 404:31.0 409:23.0 410:57.0 412:6.0 416:24.0 418:17.0 419:43.0 420:34.0 424:24.0 437:40.0 440:13.0 445:23.0 462:26.0 467:36.0 469:12.0 471:26.0 483:13.0 485:25.0 487:17.0 489:54.0 490:37.0 492:38.0 494:22.0 499:40.0 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 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 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 phosphoethanolamine 603912 299 1723 85:20.0 86:924.0 87:173.0 88:41.0 90:8.0 91:76.0 95:36.0 96:1.0 97:39.0 99:9.0 100:4477.0 101:327.0 102:26.0 107:64.0 109:53.0 113:35.0 114:2019.0 115:1275.0 116:271.0 117:260.0 119:44.0 120:5.0 123:18.0 129:2.0 130:467.0 131:202.0 132:82.0 133:763.0 134:65.0 135:351.0 136:14.0 137:122.0 140:1.0 143:21.0 144:14.0 146:1.0 147:618.0 148:30.0 151:53.0 158:77.0 160:1.0 161:3.0 162:9.0 163:5.0 164:2.0 165:27.0 167:7.0 171:18.0 172:2475.0 173:409.0 174:2663.0 175:353.0 176:157.0 179:10.0 181:67.0 182:1.0 183:20.0 184:62.0 185:5.0 187:173.0 188:1528.0 189:339.0 190:100.0 191:164.0 193:278.0 194:42.0 195:90.0 198:1.0 200:8.0 201:1.0 204:8.0 205:28.0 207:170.0 211:600.0 212:32.0 216:18.0 217:16.0 220:12.0 221:13.0 224:11.0 225:238.0 229:1.0 230:3.0 232:4.0 234:1.0 246:7.0 250:25.0 251:2.0 258:1.0 261:1.0 263:1.0 265:4.0 266:7.0 267:30.0 271:3.0 276:13.0 278:6.0 279:7.0 283:131.0 285:6.0 291:1.0 295:1.0 298:65.0 299:3203.0 300:791.0 301:337.0 302:28.0 311:7.0 314:219.0 315:436.0 316:99.0 317:16.0 323:12.0 328:376.0 329:37.0 330:2.0 346:1.0 352:5.0 367:1.0 376:5.0 381:6.0 410:3.0 414:70.0 416:2.0 418:4.0 434:1.0 471:1.0 477:1.0 479:1.0 485:4.0 487:1.0 500:5.0 1015 C00346 SUHOOTKUPISOBE-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 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 phenaceturic acid 654351 91 104452 86:359.0 88:417.0 89:1213.0 90:890.0 91:13002.0 92:1738.0 93:39.0 100:265.0 101:304.0 102:1798.0 104:819.0 106:204.0 107:54.0 108:46.0 116:546.0 117:453.0 118:1798.0 120:114.0 126:37.0 128:22.0 130:1532.0 131:374.0 132:752.0 146:438.0 148:469.0 162:48.0 172:31.0 174:216.0 175:264.0 178:192.0 192:158.0 202:16.0 204:169.0 206:76.0 209:90.0 220:423.0 221:478.0 222:61.0 241:7.0 250:590.0 251:93.0 265:338.0 266:113.0 277:27.0 364:15.0 68144 C05598 UTYVDVLMYQPLQB-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 pelargonic acid 399229 117 50 85:95.0 86:236.0 88:109.0 89:242.0 90:68.0 94:18.0 95:61.0 96:43.0 98:137.0 99:208.0 101:214.0 102:71.0 105:367.0 116:364.0 117:7457.0 118:623.0 119:191.0 123:20.0 128:63.0 129:2753.0 130:235.0 131:2172.0 132:1576.0 133:343.0 143:171.0 144:20.0 145:577.0 146:129.0 149:75.0 150:22.0 157:39.0 159:78.0 171:92.0 172:28.0 187:106.0 201:79.0 215:2429.0 216:383.0 217:112.0 221:143.0 222:38.0 252:13.0 258:16.0 260:17.0 275:19.0 281:32.0 282:20.0 284:18.0 286:12.0 287:12.0 289:13.0 300:15.0 302:44.0 315:13.0 330:22.0 343:21.0 360:18.0 373:18.0 410:21.0 443:26.0 8158 C01601 FBUKVWPVBMHYJY-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 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 529384 142 46167 85:1645.0 86:329.0 87:175.0 88:229.0 89:46.0 90:76.0 96:84.0 97:284.0 98:372.0 100:1420.0 101:112.0 102:1472.0 103:585.0 104:313.0 105:450.0 113:132.0 114:352.0 115:714.0 117:605.0 118:216.0 119:1534.0 120:208.0 121:58.0 124:12.0 126:671.0 128:813.0 130:257.0 131:518.0 132:449.0 133:670.0 138:196.0 141:87.0 142:6527.0 143:1000.0 144:725.0 145:146.0 146:219.0 147:3280.0 148:690.0 150:35.0 153:116.0 154:214.0 155:39.0 162:400.0 165:488.0 166:1271.0 167:69.0 170:40.0 171:116.0 186:94.0 187:130.0 188:75.0 200:55.0 201:22.0 202:21.0 204:251.0 205:70.0 216:272.0 217:173.0 218:111.0 219:110.0 232:52.0 243:217.0 244:179.0 255:823.0 256:128.0 258:10.0 259:42.0 260:10.0 261:4.0 348:153.0 349:72.0 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 octadecanol 755409 327 997 85:3812.0 86:224.0 87:853.0 88:401.0 89:7207.0 90:593.0 91:2611.0 92:281.0 93:206.0 94:57.0 95:784.0 96:291.0 97:9121.0 98:859.0 99:2097.0 100:378.0 101:3627.0 102:510.0 103:8469.0 104:862.0 105:36.0 109:308.0 110:74.0 111:3878.0 112:352.0 113:980.0 115:1693.0 116:209.0 121:32.0 123:60.0 124:45.0 125:1173.0 126:164.0 127:120.0 129:1075.0 137:28.0 139:257.0 140:47.0 141:118.0 143:377.0 144:41.0 145:73.0 148:139.0 153:32.0 155:55.0 158:81.0 168:52.0 169:50.0 171:155.0 174:43.0 175:7.0 181:33.0 184:46.0 185:124.0 186:47.0 187:59.0 188:43.0 189:52.0 190:19.0 191:106.0 196:44.0 197:66.0 199:83.0 205:74.0 208:18.0 210:8.0 212:73.0 213:168.0 214:16.0 215:68.0 217:35.0 222:51.0 223:13.0 224:24.0 225:23.0 227:97.0 230:58.0 234:33.0 235:42.0 241:78.0 244:36.0 245:33.0 251:35.0 252:9.0 255:10.0 262:52.0 288:38.0 290:24.0 291:19.0 295:11.0 304:27.0 306:33.0 312:11.0 313:41.0 315:10.0 319:37.0 326:310.0 327:6103.0 328:1866.0 329:455.0 330:116.0 332:10.0 333:16.0 366:21.0 369:16.0 377:25.0 384:8.0 387:31.0 399:29.0 409:9.0 417:26.0 424:33.0 437:20.0 439:30.0 441:8.0 445:33.0 446:29.0 462:39.0 465:44.0 470:11.0 473:39.0 8221 GLDOVTGHNKAZLK-UHFFFAOYSA-N nicotinamide 471602 179 84542 86:209.0 89:162.0 90:198.0 92:127.0 93:263.0 94:195.0 100:836.0 102:136.0 103:220.0 104:2595.0 105:4174.0 106:810.0 108:61.0 119:174.0 120:170.0 122:157.0 123:39.0 135:126.0 136:6136.0 137:808.0 138:240.0 139:45.0 148:164.0 150:54.0 151:55.0 161:87.0 163:218.0 164:32.0 165:80.0 166:33.0 175:86.0 178:33.0 179:15388.0 180:2109.0 181:675.0 182:48.0 193:1190.0 194:529.0 195:117.0 936 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-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-acetylgalactosamine 725570 202 62259 85:10584.0 86:6609.0 87:242272.0 88:32118.0 89:69804.0 90:6977.0 91:4340.0 92:741.0 93:1595.0 94:1941.0 95:3412.0 96:7530.0 97:13926.0 98:6577.0 99:25133.0 100:20256.0 101:27783.0 102:8621.0 103:142605.0 104:14002.0 105:15650.0 106:3212.0 107:2639.0 108:1360.0 109:4117.0 110:7176.0 111:8218.0 112:10094.0 113:20333.0 114:11071.0 115:14503.0 116:43302.0 117:137420.0 118:17308.0 119:13592.0 120:2285.0 121:1209.0 122:1802.0 123:5382.0 124:1958.0 125:2586.0 126:5166.0 127:9488.0 128:10374.0 129:227524.0 130:50682.0 131:45117.0 132:22251.0 133:74790.0 134:10580.0 135:8563.0 136:1300.0 137:8349.0 138:3421.0 139:2352.0 140:3195.0 141:21054.0 142:10430.0 143:27129.0 144:14735.0 145:6242.0 146:1527.0 147:323599.0 148:52553.0 149:34593.0 150:4434.0 151:2973.0 152:2204.0 153:15975.0 154:15466.0 155:9635.0 156:6850.0 157:62499.0 158:28709.0 159:9798.0 160:3904.0 161:4098.0 162:1679.0 163:6153.0 164:1338.0 165:2003.0 166:1303.0 167:3334.0 168:4739.0 169:10409.0 170:11311.0 171:34474.0 172:11175.0 173:80470.0 174:13747.0 175:8286.0 176:1573.0 177:2402.0 178:1133.0 179:5137.0 180:2202.0 181:3744.0 182:2894.0 183:5762.0 184:3409.0 185:6041.0 186:11845.0 187:3537.0 188:1379.0 189:29216.0 190:8837.0 191:8835.0 192:1940.0 193:1393.0 194:789.0 195:5147.0 196:3370.0 197:3085.0 198:2862.0 199:2164.0 200:12430.0 201:10887.0 202:127751.0 203:31580.0 204:31960.0 205:132710.0 206:26755.0 207:14975.0 208:2452.0 209:1907.0 210:5702.0 211:3069.0 212:5317.0 213:25217.0 214:6989.0 215:5248.0 216:2101.0 217:50774.0 218:14641.0 219:5911.0 220:1394.0 221:5348.0 222:1582.0 223:1946.0 224:1199.0 225:2678.0 226:1175.0 227:6027.0 228:2348.0 229:17589.0 230:5586.0 231:25182.0 232:7140.0 234:422.0 235:142.0 236:256.0 237:4136.0 238:5829.0 239:2544.0 240:1437.0 241:1065.0 242:2031.0 243:37493.0 244:10766.0 245:4247.0 246:5100.0 247:2302.0 248:824.0 249:292.0 250:155.0 251:165.0 253:671.0 254:593.0 255:7263.0 256:2355.0 257:1164.0 258:770.0 260:1206.0 261:169.0 262:389.0 263:260.0 264:147.0 265:355.0 266:107.0 268:1414.0 269:6603.0 270:2984.0 271:1589.0 272:901.0 273:1044.0 274:35951.0 275:9872.0 276:4227.0 277:3654.0 278:1360.0 279:523.0 280:297.0 283:527.0 284:1182.0 285:4805.0 286:2007.0 287:1110.0 288:678.0 289:341.0 290:246.0 291:4317.0 292:1422.0 293:743.0 295:116.0 296:488.0 297:746.0 298:441.0 299:1219.0 300:2468.0 301:2966.0 302:1555.0 303:3675.0 304:1400.0 305:4870.0 306:1708.0 307:2228.0 308:618.0 309:401.0 310:210.0 311:430.0 312:1648.0 313:1041.0 314:469.0 315:575.0 316:315.0 317:533.0 318:1353.0 319:62582.0 320:19360.0 321:9320.0 322:1923.0 323:700.0 324:202.0 325:120.0 326:473.0 327:3404.0 328:1419.0 329:797.0 330:286.0 331:112.0 332:542.0 333:24864.0 334:9379.0 335:3431.0 336:808.0 337:205.0 338:24.0 340:25.0 342:348.0 343:1265.0 344:648.0 345:3739.0 346:1196.0 347:536.0 348:261.0 349:122.0 350:71.0 351:32.0 352:13.0 358:454.0 359:1208.0 360:293.0 361:186.0 362:128.0 363:21.0 364:73.0 365:531.0 366:238.0 367:104.0 368:91.0 369:55.0 370:40.0 371:57.0 372:87.0 373:123.0 374:772.0 375:266.0 376:154.0 377:50.0 381:1.0 382:66.0 385:91.0 386:49.0 387:69.0 388:80.0 389:127.0 390:100.0 391:437.0 392:132.0 393:115.0 394:79.0 395:54.0 396:53.0 397:17.0 399:16.0 400:48.0 401:312.0 402:295.0 403:216.0 404:91.0 405:69.0 406:63.0 407:118.0 408:98.0 409:67.0 410:52.0 411:35.0 412:58.0 413:32.0 414:26.0 415:39.0 416:145.0 417:956.0 418:554.0 419:292.0 420:116.0 421:35.0 422:43.0 423:46.0 424:30.0 425:25.0 426:31.0 427:31.0 428:11.0 432:99.0 433:1023.0 434:513.0 435:370.0 436:187.0 437:76.0 438:63.0 439:39.0 440:55.0 441:35.0 442:19.0 443:8.0 444:23.0 445:63.0 446:18.0 447:33.0 448:92.0 449:94.0 450:60.0 451:46.0 452:54.0 453:33.0 454:13.0 455:18.0 456:5.0 457:26.0 458:36.0 459:49.0 461:33.0 462:34.0 463:17.0 464:62.0 465:33.0 466:36.0 467:48.0 468:56.0 469:41.0 470:46.0 471:37.0 472:34.0 473:33.0 474:30.0 475:46.0 476:24.0 477:59.0 478:18.0 479:56.0 480:84.0 481:87.0 482:53.0 483:53.0 484:25.0 485:40.0 486:30.0 487:34.0 488:24.0 489:60.0 490:72.0 491:91.0 492:184.0 493:103.0 494:65.0 497:3.0 498:22.0 499:32.0 500:32.0 440552 C05021 OVRNDRQMDRJTHS-JAJWTYFOSA-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 99:1650.0 100:382.0 101:1406.0 104:452.0 105:1305.0 106:321.0 107:394.0 108:204.0 109:725.0 110:354.0 111:699.0 112:710.0 116:3547.0 117:55137.0 118:5160.0 119:1775.0 120:155.0 121:314.0 122:68.0 123:74.0 124:132.0 125:204.0 128:186.0 129:23236.0 130:2963.0 131:10163.0 132:11889.0 133:3977.0 134:251.0 135:196.0 137:213.0 142:380.0 143:1660.0 144:258.0 145:6827.0 146:1002.0 154:132.0 157:1595.0 158:190.0 159:829.0 160:108.0 165:86.0 167:466.0 168:55.0 171:571.0 172:167.0 173:1219.0 174:373.0 182:85.0 184:132.0 185:1121.0 186:96.0 187:483.0 188:195.0 190:289.0 194:89.0 195:15.0 197:77.0 199:354.0 200:238.0 201:1314.0 202:210.0 210:76.0 213:352.0 214:117.0 215:254.0 216:112.0 222:61.0 225:68.0 226:54.0 227:76.0 228:80.0 229:237.0 230:251.0 236:18.0 238:15.0 239:50.0 240:46.0 241:393.0 242:363.0 243:137.0 244:281.0 246:56.0 250:55.0 251:52.0 253:35.0 255:197.0 256:135.0 257:304.0 258:149.0 265:135.0 266:9.0 267:40.0 268:20.0 270:86.0 271:172.0 273:243.0 274:51.0 281:39.0 285:4066.0 286:965.0 287:455.0 288:81.0 289:46.0 292:47.0 302:41.0 306:80.0 313:35.0 314:11.0 315:14.0 316:113.0 321:192.0 322:27.0 325:23.0 327:25.0 329:41.0 330:45.0 334:24.0 337:8.0 338:30.0 339:17.0 344:39.0 346:67.0 347:84.0 359:31.0 368:8.0 377:45.0 385:12.0 390:23.0 391:18.0 393:30.0 403:17.0 405:18.0 439:24.0 441:22.0 461:23.0 466:59.0 467:34.0 469:28.0 491:18.0 11005 C06424 TUNFSRHWOTWDNC-UHFFFAOYSA-N myo-inositol 731021 305 24347 85:18.0 87:302.0 88:118.0 89:248.0 90:4.0 92:38.0 94:27.0 97:55.0 98:95.0 99:262.0 100:138.0 101:281.0 102:26.0 103:2005.0 104:329.0 105:137.0 107:121.0 108:50.0 109:101.0 110:52.0 111:293.0 112:95.0 113:237.0 114:92.0 115:34.0 116:48.0 117:1103.0 118:43.0 119:114.0 120:67.0 121:65.0 126:63.0 127:302.0 128:177.0 129:2516.0 130:107.0 131:804.0 132:51.0 133:1882.0 134:82.0 136:2.0 139:1.0 140:48.0 141:71.0 142:44.0 143:662.0 144:88.0 145:54.0 147:6775.0 148:1254.0 150:295.0 151:27.0 153:105.0 155:105.0 157:589.0 158:267.0 159:41.0 161:226.0 165:37.0 167:44.0 168:22.0 170:1.0 171:88.0 172:15.0 173:71.0 175:6.0 177:72.0 178:55.0 179:12.0 183:111.0 184:29.0 186:67.0 187:65.0 189:778.0 190:102.0 191:2938.0 192:464.0 193:329.0 194:13.0 196:19.0 201:46.0 202:13.0 203:226.0 204:388.0 205:898.0 206:199.0 207:358.0 208:77.0 212:2.0 215:168.0 217:5312.0 218:1150.0 219:238.0 220:91.0 221:651.0 222:160.0 223:128.0 224:31.0 227:133.0 228:35.0 229:206.0 230:87.0 231:184.0 232:57.0 233:12.0 237:16.0 242:13.0 244:30.0 246:95.0 247:2.0 249:21.0 250:10.0 253:2.0 255:94.0 258:16.0 260:36.0 261:2.0 263:57.0 265:799.0 266:256.0 267:97.0 268:5.0 269:18.0 272:27.0 277:216.0 278:69.0 279:37.0 282:27.0 285:2.0 291:142.0 292:135.0 293:65.0 303:2.0 304:40.0 305:2233.0 306:756.0 307:447.0 308:33.0 309:24.0 317:17.0 318:1442.0 319:403.0 320:340.0 321:9.0 322:145.0 323:50.0 324:30.0 325:12.0 329:5.0 331:73.0 332:32.0 333:38.0 335:19.0 343:49.0 344:71.0 345:101.0 346:3.0 347:8.0 348:33.0 351:3.0 364:10.0 365:17.0 367:71.0 368:11.0 369:15.0 391:5.0 393:42.0 395:2.0 398:3.0 408:6.0 409:45.0 413:8.0 419:165.0 420:48.0 421:51.0 422:105.0 423:68.0 432:157.0 433:117.0 434:111.0 442:8.0 453:18.0 462:6.0 475:5.0 488:3.0 495:27.0 892 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 methyl O-D-galactopyranoside 630836 204 14758 85:74.0 86:12.0 87:134.0 88:68.0 89:1655.0 90:104.0 91:27.0 95:3.0 96:6.0 97:2.0 98:9.0 99:77.0 100:29.0 101:396.0 102:59.0 103:3447.0 104:316.0 105:190.0 106:20.0 109:22.0 110:4.0 111:63.0 112:10.0 113:65.0 114:78.0 115:69.0 116:268.0 117:709.0 118:65.0 119:148.0 121:10.0 125:7.0 126:38.0 127:54.0 128:13.0 129:1102.0 130:73.0 131:445.0 132:68.0 133:2743.0 134:271.0 135:128.0 136:16.0 138:1.0 139:3.0 140:2.0 141:31.0 142:44.0 143:250.0 144:43.0 145:40.0 146:60.0 147:2292.0 148:294.0 149:251.0 150:3.0 151:9.0 152:8.0 153:11.0 154:2.0 155:75.0 156:12.0 157:7.0 158:8.0 159:76.0 161:7.0 163:84.0 164:1.0 165:4.0 169:100.0 170:28.0 171:21.0 172:77.0 175:35.0 177:32.0 180:3.0 182:6.0 183:20.0 185:24.0 186:5.0 187:32.0 188:12.0 189:682.0 190:162.0 191:296.0 192:45.0 193:14.0 194:1.0 195:3.0 196:7.0 197:11.0 198:12.0 200:4.0 201:55.0 202:17.0 203:112.0 204:6218.0 205:1446.0 206:545.0 207:111.0 208:8.0 210:1.0 211:5.0 212:4.0 213:13.0 214:15.0 215:23.0 216:12.0 217:2423.0 218:490.0 219:195.0 220:20.0 221:30.0 222:16.0 223:4.0 224:2.0 225:5.0 226:9.0 227:1.0 228:1.0 229:4.0 230:1.0 231:92.0 232:32.0 233:20.0 234:20.0 235:3.0 238:1.0 240:1.0 241:7.0 242:2.0 243:61.0 244:45.0 247:5.0 248:5.0 249:9.0 251:4.0 252:1.0 253:1.0 255:1.0 256:1.0 257:22.0 258:8.0 259:15.0 261:3.0 262:9.0 263:35.0 264:20.0 265:5.0 266:5.0 268:1.0 269:1.0 270:1.0 273:13.0 274:1.0 275:17.0 276:4.0 277:66.0 278:27.0 279:3.0 281:2.0 284:8.0 285:6.0 286:1.0 287:12.0 289:30.0 290:20.0 291:39.0 294:3.0 295:2.0 299:18.0 300:3.0 301:3.0 302:10.0 303:1.0 304:18.0 305:30.0 306:11.0 307:292.0 308:83.0 309:38.0 311:2.0 312:3.0 313:2.0 314:3.0 318:15.0 319:1.0 320:3.0 321:5.0 323:5.0 324:8.0 326:2.0 327:1.0 328:1.0 329:4.0 331:10.0 332:8.0 333:3.0 335:8.0 336:2.0 337:7.0 338:1.0 340:2.0 343:3.0 344:4.0 345:9.0 346:6.0 347:4.0 348:2.0 349:5.0 350:1.0 351:9.0 352:5.0 354:4.0 355:7.0 360:2.0 362:8.0 364:34.0 365:21.0 367:3.0 368:1.0 372:1.0 374:4.0 376:7.0 377:15.0 378:5.0 379:1.0 380:3.0 382:1.0 384:4.0 385:7.0 387:8.0 389:4.0 390:1.0 391:1.0 392:5.0 393:4.0 395:5.0 396:5.0 397:6.0 398:10.0 399:5.0 400:13.0 401:4.0 402:2.0 403:3.0 404:8.0 405:7.0 406:5.0 408:5.0 409:2.0 411:5.0 414:2.0 416:5.0 418:2.0 420:9.0 422:1.0 425:1.0 427:4.0 428:1.0 429:3.0 432:5.0 435:1.0 437:2.0 439:1.0 440:2.0 441:1.0 442:7.0 443:3.0 448:1.0 450:4.0 453:3.0 454:5.0 455:1.0 456:5.0 460:8.0 461:1.0 463:2.0 465:10.0 467:1.0 470:3.0 471:1.0 472:11.0 473:8.0 474:9.0 475:9.0 480:5.0 481:9.0 482:5.0 487:4.0 488:5.0 489:1.0 493:9.0 494:7.0 496:11.0 497:1.0 498:2.0 500:3.0 94214 C03619 HOVAGTYPODGVJG-VOQCIKJUSA-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 methanolphosphate 289520 241 5393 91:189.0 98:118.0 99:213.0 109:13.0 110:42.0 115:116.0 117:125.0 118:94.0 119:81.0 121:107.0 122:6.0 123:105.0 130:13.0 133:646.0 134:53.0 135:408.0 136:125.0 137:176.0 143:34.0 144:4.0 151:78.0 158:18.0 160:2.0 163:856.0 164:67.0 165:58.0 167:92.0 168:16.0 181:147.0 184:128.0 195:233.0 198:4.0 210:1.0 211:438.0 212:72.0 213:19.0 225:3.0 228:46.0 239:1.0 241:2338.0 242:433.0 243:249.0 244:9.0 256:169.0 257:14.0 282:5.0 301:9.0 308:8.0 313:2.0 385:2.0 396:4.0 461:16.0 13130 CAAULPUQFIIOTL-UHFFFAOYSA-N mannose 645856 205 70 85:142.0 89:1499.0 90:197.0 97:127.0 100:159.0 101:419.0 103:3780.0 104:287.0 105:648.0 112:23.0 113:305.0 114:520.0 115:388.0 116:86.0 117:2228.0 118:207.0 119:568.0 124:18.0 125:22.0 129:3108.0 131:511.0 133:1928.0 134:567.0 135:210.0 141:65.0 143:275.0 144:234.0 147:7354.0 150:205.0 152:14.0 157:1447.0 158:309.0 159:104.0 160:3213.0 161:172.0 162:117.0 163:130.0 164:22.0 167:7.0 169:89.0 170:14.0 173:88.0 175:60.0 177:42.0 182:15.0 184:29.0 186:52.0 187:26.0 189:515.0 190:188.0 191:219.0 192:43.0 196:14.0 201:144.0 202:39.0 203:32.0 205:3704.0 206:597.0 207:409.0 209:33.0 211:114.0 214:12.0 215:50.0 216:172.0 217:1691.0 218:443.0 219:113.0 220:43.0 221:176.0 222:41.0 223:24.0 226:16.0 228:22.0 229:373.0 230:9.0 232:50.0 234:78.0 235:30.0 241:19.0 242:23.0 244:89.0 248:25.0 254:20.0 257:21.0 259:30.0 260:22.0 262:50.0 271:51.0 291:138.0 292:49.0 305:37.0 306:15.0 307:39.0 318:47.0 319:1902.0 320:541.0 322:17.0 372:13.0 476:16.0 18950 C00159 WQZGKKKJIJFFOK-QTVWNMPRSA-N mannitol 663215 319 17883 85:280.0 86:2716.0 87:721.0 88:266.0 89:1849.0 91:31.0 95:7.0 97:242.0 98:55.0 99:127.0 100:1461.0 101:1171.0 102:291.0 103:12462.0 104:1201.0 105:191.0 107:139.0 110:19.0 111:65.0 113:144.0 117:8049.0 118:875.0 119:270.0 126:61.0 129:5251.0 130:900.0 131:1576.0 132:222.0 133:2932.0 134:10.0 135:38.0 139:22.0 141:117.0 143:628.0 144:294.0 145:408.0 147:17101.0 148:2774.0 149:1503.0 150:187.0 151:43.0 152:43.0 153:192.0 154:5147.0 155:1097.0 157:4179.0 158:580.0 159:448.0 160:49.0 161:201.0 162:51.0 163:434.0 164:180.0 165:135.0 166:80.0 167:88.0 168:75.0 169:121.0 170:54.0 172:68.0 173:123.0 174:5597.0 175:2184.0 176:976.0 177:203.0 179:153.0 180:68.0 181:4.0 182:41.0 183:465.0 184:81.0 185:31.0 187:41.0 189:1783.0 190:468.0 191:1527.0 192:202.0 193:165.0 195:45.0 201:123.0 203:206.0 204:843.0 205:8806.0 206:1511.0 207:564.0 208:21.0 210:9.0 215:71.0 217:7501.0 218:1752.0 219:787.0 220:66.0 221:363.0 222:84.0 226:39.0 227:6.0 229:1161.0 230:420.0 231:497.0 232:72.0 233:64.0 238:182.0 239:95.0 240:37.0 241:2.0 243:40.0 244:37.0 245:19.0 247:42.0 248:12.0 249:14.0 250:106.0 251:19.0 252:44.0 254:729.0 255:511.0 256:92.0 257:192.0 258:74.0 259:135.0 260:69.0 261:14.0 262:33.0 264:48.0 265:136.0 266:32.0 268:21.0 270:2.0 275:17.0 277:384.0 278:141.0 279:110.0 280:1.0 281:36.0 282:16.0 289:9.0 291:460.0 292:84.0 293:133.0 294:24.0 299:50.0 302:9.0 304:44.0 305:433.0 306:174.0 307:1250.0 308:411.0 309:163.0 313:57.0 318:20.0 319:6548.0 320:1903.0 321:937.0 322:86.0 323:124.0 324:2.0 325:34.0 328:50.0 330:62.0 331:263.0 332:31.0 333:11.0 339:101.0 341:60.0 345:312.0 346:14.0 347:14.0 353:20.0 354:9.0 356:103.0 357:18.0 358:8.0 368:4.0 370:17.0 374:4.0 378:14.0 385:12.0 387:14.0 391:11.0 408:12.0 409:4.0 416:3.0 419:40.0 420:54.0 421:92.0 422:48.0 432:13.0 433:8.0 440:2.0 455:13.0 461:18.0 466:7.0 489:24.0 492:3.0 6251 C00392 FBPFZTCFMRRESA-KVTDHHQDSA-N maltotriose 1176044 361 84521 85:2289.0 86:1107.0 87:1856.0 88:1048.0 89:11031.0 90:1060.0 91:652.0 92:201.0 93:121.0 94:240.0 95:525.0 96:664.0 97:2907.0 98:443.0 99:1934.0 100:3182.0 101:6896.0 102:3193.0 103:45196.0 104:4117.0 105:5028.0 106:356.0 107:488.0 108:225.0 109:2412.0 110:402.0 111:1693.0 112:454.0 113:1828.0 114:1470.0 115:2305.0 116:3828.0 117:26968.0 118:2734.0 119:2261.0 120:199.0 121:186.0 122:101.0 123:327.0 124:115.0 125:542.0 126:475.0 127:1865.0 128:966.0 129:30243.0 130:4702.0 131:6482.0 132:1317.0 133:13076.0 134:1734.0 135:1511.0 136:155.0 137:205.0 138:228.0 139:697.0 140:399.0 141:1093.0 142:1869.0 143:6172.0 144:1017.0 145:1934.0 146:525.0 147:62194.0 148:10008.0 149:7621.0 150:872.0 151:759.0 152:390.0 153:1283.0 154:567.0 155:4835.0 156:1138.0 157:6574.0 158:1428.0 159:1156.0 160:10813.0 161:2113.0 162:643.0 163:2008.0 164:349.0 165:347.0 166:199.0 167:676.0 168:625.0 169:19409.0 170:3049.0 171:2178.0 172:654.0 173:1659.0 174:596.0 175:1053.0 176:284.0 177:1027.0 178:275.0 179:404.0 180:324.0 181:585.0 182:396.0 183:1886.0 184:462.0 185:496.0 186:558.0 187:518.0 188:287.0 189:7922.0 190:1981.0 191:14768.0 192:2637.0 193:1619.0 194:343.0 195:709.0 196:437.0 197:416.0 198:406.0 199:1334.0 200:272.0 201:710.0 202:389.0 203:2486.0 204:95082.0 205:30222.0 206:10352.0 207:3864.0 208:842.0 209:365.0 210:1334.0 211:416.0 212:147.0 213:164.0 214:217.0 215:1155.0 216:1271.0 217:29745.0 218:6822.0 219:3269.0 220:566.0 221:1997.0 222:387.0 223:542.0 224:133.0 225:80.0 226:81.0 227:481.0 228:333.0 229:1792.0 230:1680.0 231:4564.0 232:1288.0 233:1482.0 234:591.0 235:280.0 236:76.0 237:116.0 238:60.0 239:203.0 240:297.0 241:785.0 242:601.0 243:8352.0 244:2503.0 245:2296.0 246:1033.0 247:857.0 248:226.0 249:112.0 250:43.0 251:72.0 252:79.0 254:142.0 255:396.0 256:545.0 257:1369.0 258:507.0 259:1348.0 260:417.0 261:325.0 262:479.0 263:347.0 264:157.0 265:362.0 266:113.0 267:151.0 268:312.0 269:653.0 270:544.0 271:11664.0 272:2971.0 273:1906.0 274:614.0 275:417.0 276:390.0 277:209.0 278:175.0 279:115.0 280:88.0 282:160.0 283:264.0 284:151.0 285:282.0 286:135.0 287:203.0 288:193.0 289:696.0 290:170.0 291:861.0 292:350.0 293:241.0 294:122.0 295:142.0 296:104.0 297:146.0 298:78.0 299:121.0 300:970.0 301:309.0 302:197.0 303:190.0 304:260.0 305:1672.0 306:669.0 307:593.0 308:106.0 309:153.0 310:86.0 311:108.0 312:39.0 313:285.0 314:136.0 315:117.0 316:68.0 317:816.0 318:578.0 319:2906.0 320:948.0 321:489.0 322:147.0 323:77.0 324:47.0 325:28.0 327:116.0 328:143.0 329:101.0 330:140.0 331:1406.0 332:910.0 333:576.0 334:248.0 335:147.0 336:63.0 337:94.0 338:64.0 339:32.0 340:36.0 342:78.0 343:130.0 344:170.0 345:434.0 346:247.0 347:192.0 348:97.0 350:59.0 351:71.0 353:31.0 354:32.0 355:152.0 356:69.0 357:106.0 358:177.0 359:565.0 360:1595.0 361:29909.0 362:11460.0 363:5188.0 364:1341.0 365:490.0 366:130.0 367:61.0 368:31.0 369:38.0 371:49.0 372:35.0 373:127.0 374:147.0 375:72.0 376:127.0 377:137.0 378:113.0 379:121.0 380:53.0 381:48.0 382:35.0 383:39.0 385:108.0 386:58.0 387:81.0 388:97.0 389:91.0 390:295.0 391:201.0 392:68.0 393:116.0 394:66.0 395:52.0 396:29.0 397:38.0 398:43.0 399:61.0 400:58.0 401:123.0 403:97.0 404:65.0 405:84.0 406:56.0 407:83.0 408:72.0 409:83.0 410:58.0 411:39.0 412:25.0 413:33.0 414:45.0 416:67.0 417:63.0 418:39.0 419:56.0 420:60.0 421:113.0 422:36.0 423:37.0 424:33.0 426:25.0 427:54.0 428:49.0 429:63.0 430:66.0 432:66.0 433:83.0 434:56.0 435:121.0 436:88.0 437:45.0 438:39.0 439:38.0 440:36.0 441:42.0 443:29.0 444:40.0 445:36.0 446:39.0 447:60.0 448:99.0 449:96.0 450:263.0 451:805.0 452:454.0 453:245.0 454:100.0 455:46.0 456:31.0 457:19.0 458:21.0 460:43.0 462:17.0 463:53.0 464:94.0 465:74.0 466:71.0 467:56.0 468:40.0 469:36.0 470:45.0 471:26.0 472:40.0 473:30.0 474:54.0 475:80.0 476:84.0 477:73.0 478:152.0 479:267.0 480:1115.0 481:722.0 482:370.0 483:155.0 485:36.0 486:21.0 487:65.0 488:39.0 489:42.0 490:41.0 492:32.0 493:43.0 494:38.0 495:47.0 496:47.0 497:50.0 499:13.0 500:16.0 439586 C01835 FYGDTMLNYKFZSV-DZOUCCHMSA-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 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115:459.0 116:31.0 117:256.0 126:37.0 127:659.0 128:781.0 130:926.0 131:244.0 133:167.0 134:886.0 135:5.0 141:1.0 144:9.0 146:57.0 147:1899.0 149:79.0 150:32.0 154:6151.0 155:630.0 156:263.0 157:17.0 160:56.0 167:18.0 168:5.0 169:26.0 174:58.0 184:406.0 187:80.0 188:53.0 190:183.0 191:64.0 201:20.0 218:40.0 219:68.0 226:2.0 229:3.0 265:23.0 283:2.0 330:19.0 350:7.0 370:3.0 392:2.0 467:2.0 10935 C07272 PEEHTFAAVSWFBL-UHFFFAOYSA-N lyxitol 573587 217 233 85:649.0 86:59.0 87:142.0 88:75.0 89:607.0 95:25.0 97:25.0 99:247.0 100:57.0 101:550.0 102:92.0 103:6136.0 104:480.0 105:198.0 106:44.0 111:98.0 112:73.0 113:193.0 114:48.0 115:140.0 116:225.0 117:3144.0 118:289.0 119:258.0 120:15.0 127:102.0 129:2235.0 130:260.0 131:777.0 133:1341.0 134:87.0 135:42.0 141:89.0 143:195.0 144:16.0 145:61.0 147:6082.0 148:964.0 149:538.0 150:39.0 151:43.0 157:231.0 158:21.0 160:137.0 177:54.0 189:540.0 190:85.0 191:309.0 203:174.0 204:488.0 205:1376.0 206:216.0 207:96.0 217:3703.0 218:809.0 219:291.0 220:32.0 221:109.0 225:17.0 226:17.0 231:27.0 233:18.0 243:85.0 244:50.0 258:24.0 261:22.0 265:13.0 267:18.0 277:132.0 278:58.0 279:41.0 280:13.0 287:16.0 289:17.0 306:27.0 307:408.0 308:138.0 309:59.0 319:290.0 320:103.0 321:74.0 358:14.0 372:24.0 439255 C00532 HEBKCHPVOIAQTA-IMJSIDKUSA-N lysine 663483 156 12 85:2755.0 86:29130.0 87:3786.0 88:12077.0 89:1291.0 90:709.0 92:136.0 93:103.0 94:668.0 95:313.0 96:506.0 97:609.0 98:2819.0 99:1955.0 100:31497.0 101:4429.0 102:7671.0 103:3645.0 104:565.0 105:379.0 106:83.0 107:97.0 108:128.0 109:134.0 110:753.0 111:416.0 112:6522.0 113:2018.0 114:7116.0 115:10574.0 116:3465.0 117:4929.0 118:1028.0 119:900.0 120:191.0 121:127.0 123:145.0 124:606.0 125:212.0 126:2585.0 127:890.0 128:26290.0 129:4466.0 130:10847.0 131:6738.0 132:4508.0 133:6149.0 134:1147.0 135:446.0 136:164.0 137:87.0 138:490.0 139:364.0 140:4779.0 141:959.0 142:2987.0 143:733.0 144:945.0 145:366.0 146:4631.0 147:19359.0 148:3405.0 149:2181.0 150:370.0 151:803.0 152:303.0 153:342.0 154:12756.0 155:4130.0 156:76791.0 157:11196.0 158:4511.0 159:694.0 160:1657.0 161:389.0 162:279.0 163:194.0 164:207.0 165:79.0 166:971.0 167:543.0 168:665.0 169:235.0 170:669.0 171:213.0 172:2443.0 173:538.0 174:56553.0 175:9869.0 176:4416.0 177:481.0 178:80.0 179:20.0 180:41.0 181:86.0 182:316.0 183:184.0 184:486.0 185:201.0 186:1848.0 187:494.0 188:654.0 189:497.0 190:228.0 191:1071.0 192:171.0 193:95.0 196:57.0 198:177.0 199:144.0 200:4730.0 201:916.0 202:1665.0 203:494.0 204:290.0 205:118.0 206:87.0 207:45.0 212:365.0 213:404.0 214:1612.0 215:693.0 216:761.0 217:481.0 218:2436.0 219:842.0 220:589.0 221:357.0 222:91.0 223:85.0 224:57.0 225:87.0 226:147.0 227:253.0 228:3361.0 229:965.0 230:9677.0 231:2065.0 232:926.0 233:166.0 234:84.0 235:45.0 236:25.0 237:33.0 238:339.0 239:231.0 240:411.0 241:153.0 242:132.0 243:169.0 244:261.0 245:108.0 246:149.0 247:62.0 248:108.0 249:44.0 250:50.0 252:44.0 253:45.0 254:1013.0 255:485.0 256:307.0 257:183.0 258:311.0 259:140.0 260:184.0 261:68.0 262:81.0 266:91.0 267:49.0 269:68.0 271:69.0 272:363.0 273:584.0 274:308.0 275:95.0 276:49.0 285:15.0 286:23.0 288:52.0 289:58.0 291:32.0 292:18.0 295:17.0 299:46.0 300:27.0 301:76.0 302:142.0 303:70.0 304:99.0 305:35.0 314:22.0 315:52.0 316:163.0 317:9077.0 318:3043.0 319:1317.0 320:285.0 321:73.0 322:19.0 326:18.0 327:34.0 328:63.0 329:762.0 330:344.0 331:155.0 332:56.0 334:20.0 335:20.0 337:28.0 338:20.0 343:19.0 346:16.0 347:42.0 349:20.0 351:18.0 352:15.0 353:17.0 354:22.0 356:91.0 358:26.0 361:25.0 362:33.0 363:32.0 365:20.0 366:23.0 367:29.0 368:14.0 369:34.0 371:31.0 372:23.0 373:22.0 374:31.0 376:27.0 377:24.0 382:23.0 384:22.0 385:22.0 391:133.0 392:93.0 393:29.0 395:17.0 397:25.0 398:16.0 401:21.0 406:23.0 408:14.0 409:19.0 416:16.0 417:14.0 418:40.0 419:156.0 420:97.0 422:18.0 423:30.0 424:15.0 425:15.0 427:23.0 432:30.0 433:63.0 434:524.0 435:309.0 436:172.0 437:60.0 438:30.0 441:28.0 443:12.0 446:23.0 447:26.0 449:14.0 450:20.0 451:22.0 452:31.0 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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 isomaltose 983199 160 127715 87:1211.0 88:604.0 89:4249.0 90:267.0 91:161.0 92:118.0 93:181.0 94:152.0 95:320.0 96:360.0 97:526.0 98:240.0 100:1628.0 101:6670.0 102:1545.0 103:10592.0 104:885.0 105:2387.0 107:114.0 108:114.0 109:551.0 110:107.0 111:1453.0 112:323.0 113:908.0 115:449.0 116:1006.0 117:8267.0 118:577.0 119:1599.0 124:48.0 125:234.0 126:350.0 127:713.0 128:652.0 129:7394.0 130:2008.0 131:1916.0 132:620.0 133:6092.0 135:493.0 136:199.0 137:107.0 139:223.0 141:487.0 142:1161.0 143:2502.0 144:464.0 145:1433.0 146:447.0 147:28088.0 148:932.0 149:2751.0 150:302.0 152:84.0 153:312.0 154:174.0 155:1439.0 156:1653.0 157:582.0 158:235.0 160:7024.0 161:3299.0 162:581.0 163:1226.0 166:98.0 169:5473.0 170:852.0 172:272.0 173:483.0 174:1412.0 178:183.0 180:181.0 181:196.0 182:146.0 183:317.0 185:207.0 186:330.0 187:35.0 188:51.0 189:3466.0 190:769.0 191:2297.0 192:988.0 193:1287.0 198:179.0 201:438.0 202:197.0 203:1430.0 204:16821.0 205:4017.0 206:1956.0 207:3143.0 208:603.0 210:168.0 211:79.0 212:164.0 214:292.0 215:409.0 216:148.0 217:12202.0 218:718.0 219:1108.0 220:139.0 221:710.0 222:356.0 223:167.0 225:121.0 226:73.0 227:217.0 229:697.0 230:452.0 231:826.0 232:405.0 233:403.0 234:41.0 240:207.0 241:247.0 243:2022.0 244:682.0 245:474.0 246:232.0 249:227.0 250:118.0 252:68.0 259:338.0 260:88.0 262:138.0 263:54.0 264:59.0 265:224.0 266:33.0 268:143.0 270:69.0 271:2319.0 273:410.0 274:307.0 276:185.0 277:160.0 278:58.0 279:43.0 281:384.0 282:213.0 283:153.0 292:178.0 296:70.0 298:36.0 299:25.0 300:244.0 301:100.0 302:43.0 305:508.0 307:436.0 308:122.0 309:79.0 313:64.0 318:119.0 319:802.0 321:10.0 327:200.0 332:232.0 337:53.0 342:169.0 344:62.0 345:113.0 349:22.0 351:46.0 355:271.0 357:28.0 359:114.0 361:7286.0 362:862.0 363:1204.0 364:530.0 365:167.0 372:109.0 373:297.0 375:37.0 376:71.0 377:21.0 378:14.0 379:52.0 380:19.0 381:31.0 382:36.0 389:106.0 392:50.0 395:29.0 400:69.0 414:57.0 420:48.0 432:41.0 435:38.0 436:39.0 437:84.0 440:24.0 443:37.0 447:40.0 448:69.0 453:53.0 456:29.0 457:20.0 466:23.0 469:42.0 470:26.0 482:80.0 497:31.0 439193 C00252 DLRVVLDZNNYCBX-RTPHMHGBSA-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 isohexonic acid 698302 333 100866 85:4516.0 86:1527.0 87:7244.0 88:3762.0 89:20346.0 90:1668.0 91:1161.0 92:385.0 93:296.0 94:327.0 95:832.0 96:443.0 97:3951.0 98:678.0 99:5414.0 100:1202.0 101:19281.0 102:19463.0 103:145699.0 104:14299.0 105:7979.0 106:535.0 107:1368.0 108:238.0 109:357.0 110:174.0 111:2060.0 112:443.0 113:4047.0 114:728.0 115:6155.0 116:5400.0 117:71550.0 118:7479.0 119:7784.0 120:708.0 121:457.0 122:71.0 123:259.0 124:139.0 125:757.0 126:430.0 127:2683.0 128:684.0 129:52214.0 130:14079.0 131:28017.0 132:4539.0 133:52707.0 134:6969.0 135:4442.0 136:377.0 137:346.0 138:125.0 139:271.0 140:260.0 141:1695.0 142:1224.0 143:32451.0 144:3975.0 145:3735.0 146:863.0 147:302515.0 148:46818.0 149:31672.0 150:3062.0 151:1525.0 152:206.0 153:1863.0 154:434.0 155:1006.0 156:587.0 157:22594.0 158:2634.0 159:2454.0 160:362.0 161:1900.0 162:418.0 163:2712.0 164:457.0 165:327.0 166:113.0 167:150.0 168:119.0 169:5145.0 170:908.0 171:5586.0 172:759.0 173:1532.0 174:375.0 175:4617.0 176:853.0 177:2120.0 178:399.0 179:310.0 180:151.0 181:215.0 182:136.0 183:338.0 184:206.0 185:555.0 186:204.0 187:564.0 188:221.0 189:35656.0 190:9154.0 191:17814.0 192:2971.0 193:1738.0 194:299.0 195:122.0 196:119.0 197:2601.0 198:397.0 199:356.0 200:149.0 201:1292.0 202:588.0 203:2636.0 204:27189.0 205:62463.0 206:13493.0 207:10555.0 208:1621.0 209:782.0 210:195.0 211:140.0 212:65.0 213:254.0 214:217.0 215:1288.0 216:592.0 217:77350.0 218:16976.0 219:13477.0 220:4181.0 221:13929.0 222:3071.0 223:1629.0 224:365.0 225:243.0 226:108.0 227:822.0 228:251.0 229:7050.0 230:1931.0 231:3220.0 232:1037.0 233:636.0 234:181.0 235:218.0 236:180.0 237:145.0 238:181.0 239:101.0 240:134.0 241:960.0 242:356.0 243:1933.0 244:806.0 245:4473.0 246:1083.0 247:1020.0 248:298.0 249:246.0 250:109.0 251:176.0 252:70.0 253:133.0 254:104.0 255:170.0 256:85.0 257:713.0 258:232.0 259:933.0 260:282.0 261:281.0 262:104.0 263:504.0 264:254.0 265:917.0 266:344.0 267:231.0 268:76.0 269:1304.0 270:386.0 271:745.0 272:244.0 273:317.0 274:40.0 275:82.0 276:175.0 277:10637.0 278:3741.0 279:1964.0 280:526.0 281:221.0 282:24.0 283:81.0 284:43.0 285:116.0 286:61.0 287:165.0 288:117.0 289:226.0 290:171.0 291:5313.0 292:43850.0 293:14631.0 294:6640.0 295:1458.0 296:362.0 297:73.0 298:23.0 299:75.0 300:36.0 301:151.0 303:355.0 304:839.0 305:27544.0 306:10022.0 307:9312.0 308:2495.0 309:988.0 310:155.0 311:87.0 312:57.0 313:39.0 314:89.0 315:995.0 316:460.0 317:797.0 318:1072.0 319:27789.0 320:9253.0 321:5902.0 322:1471.0 323:485.0 324:120.0 325:103.0 326:61.0 329:65.0 330:181.0 331:2892.0 332:2166.0 333:39868.0 334:14092.0 335:6491.0 336:1490.0 337:282.0 338:139.0 339:62.0 340:62.0 342:56.0 343:613.0 344:347.0 345:2653.0 346:879.0 347:640.0 348:245.0 349:67.0 351:178.0 352:75.0 354:78.0 355:44.0 356:39.0 357:78.0 358:367.0 359:7197.0 360:2732.0 361:1246.0 362:338.0 363:114.0 365:25.0 366:98.0 367:193.0 368:110.0 370:46.0 375:39.0 378:108.0 379:689.0 380:436.0 381:115.0 382:91.0 384:67.0 389:335.0 390:277.0 391:173.0 392:194.0 393:732.0 394:692.0 395:415.0 396:167.0 397:115.0 398:24.0 399:64.0 403:61.0 404:106.0 405:873.0 406:875.0 407:860.0 408:384.0 409:233.0 410:52.0 411:83.0 412:39.0 413:39.0 415:42.0 417:42.0 419:109.0 421:206.0 422:364.0 423:2672.0 424:1437.0 425:733.0 426:231.0 432:442.0 433:4846.0 434:2906.0 435:3989.0 436:1877.0 437:861.0 438:314.0 439:130.0 441:28.0 442:33.0 443:20.0 447:126.0 448:176.0 449:183.0 450:81.0 451:44.0 452:68.0 457:45.0 458:35.0 459:46.0 462:39.0 463:34.0 465:38.0 466:39.0 467:102.0 468:43.0 469:76.0 471:26.0 473:60.0 474:50.0 478:39.0 481:30.0 482:49.0 483:20.0 484:33.0 485:44.0 486:31.0 491:37.0 493:103.0 494:135.0 495:114.0 496:71.0 497:41.0 498:44.0 604 RGHNJXZEOKUKBD-UHFFFAOYSA-N isocitric acid 616323 245 12267 89:522.0 90:180.0 95:584.0 97:191.0 98:207.0 99:600.0 101:378.0 102:3.0 103:489.0 106:964.0 109:156.0 112:78.0 113:859.0 114:122.0 116:611.0 118:39.0 119:171.0 121:116.0 125:52.0 127:331.0 128:413.0 129:390.0 133:1883.0 136:574.0 140:130.0 143:846.0 144:381.0 145:464.0 147:7317.0 148:543.0 149:1044.0 150:416.0 151:31.0 155:15.0 156:300.0 157:980.0 158:167.0 159:58.0 161:79.0 163:99.0 167:4.0 169:358.0 174:23.0 177:527.0 179:51.0 182:73.0 186:562.0 187:271.0 189:171.0 190:155.0 191:751.0 203:478.0 204:1106.0 205:217.0 206:37.0 209:96.0 212:147.0 213:334.0 214:84.0 215:194.0 217:603.0 218:16.0 219:418.0 221:318.0 222:144.0 225:13.0 230:115.0 232:51.0 234:1.0 237:28.0 241:124.0 243:85.0 245:8570.0 246:2271.0 247:891.0 248:163.0 249:9.0 251:4.0 252:3.0 256:29.0 259:158.0 260:70.0 261:13.0 262:5.0 265:158.0 268:5.0 269:1.0 271:22.0 272:235.0 274:378.0 275:413.0 276:136.0 282:1.0 283:17.0 284:12.0 285:346.0 286:125.0 287:187.0 289:72.0 290:20.0 291:63.0 292:1.0 297:26.0 298:2.0 299:57.0 303:320.0 304:99.0 306:54.0 308:37.0 310:49.0 313:28.0 317:41.0 318:40.0 319:3146.0 320:1387.0 321:547.0 322:126.0 323:20.0 325:164.0 331:31.0 334:73.0 337:59.0 338:19.0 339:3.0 341:157.0 347:108.0 348:287.0 349:44.0 351:12.0 356:1.0 362:1.0 365:106.0 374:20.0 375:437.0 376:528.0 377:261.0 378:55.0 379:33.0 384:10.0 388:1.0 389:6.0 390:207.0 391:62.0 394:46.0 395:19.0 398:32.0 401:44.0 410:1.0 413:1.0 419:9.0 429:2.0 434:2.0 438:32.0 444:1.0 460:1.0 464:62.0 465:82.0 466:49.0 467:32.0 468:41.0 475:8.0 477:1.0 480:1.0 481:31.0 483:1.0 489:1.0 499:1.0 5318532 C00451 ODBLHEXUDAPZAU-ZAFYKAAXSA-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-5'-monophosphate 1018687 169 68093 85:10383.0 86:6364.0 87:5135.0 88:1333.0 89:6271.0 90:1111.0 91:1906.0 92:942.0 93:945.0 94:1538.0 95:6395.0 96:1562.0 97:12063.0 98:4874.0 99:11310.0 100:9587.0 101:19978.0 102:4968.0 103:12589.0 104:2216.0 105:4390.0 106:1739.0 107:2589.0 108:947.0 109:2921.0 110:6302.0 111:13617.0 112:4662.0 113:16788.0 114:3759.0 115:17631.0 116:12035.0 117:9938.0 118:2232.0 119:6302.0 120:2664.0 121:4316.0 122:955.0 123:3194.0 124:2288.0 125:8605.0 126:3957.0 127:10550.0 128:2051.0 129:51843.0 130:7174.0 131:17172.0 132:3501.0 133:54410.0 134:9786.0 135:15354.0 136:2134.0 137:6346.0 138:5649.0 139:6168.0 140:19912.0 141:15154.0 142:14711.0 143:22143.0 144:5424.0 145:4690.0 146:2105.0 147:108384.0 148:19709.0 149:17347.0 150:3864.0 151:7259.0 152:1718.0 153:9347.0 154:2124.0 155:3560.0 157:4114.0 158:3241.0 159:1160.0 160:1385.0 161:1133.0 162:396.0 163:2848.0 164:2694.0 165:5239.0 166:7544.0 167:8822.0 168:5535.0 169:279076.0 170:42641.0 171:30354.0 172:4979.0 173:2390.0 174:11634.0 175:3599.0 176:1688.0 177:3825.0 178:2035.0 179:18531.0 180:4885.0 181:11328.0 182:2713.0 183:5306.0 184:5285.0 185:3542.0 186:3306.0 187:819.0 188:1301.0 189:2558.0 190:903.0 191:5266.0 192:2320.0 193:44493.0 194:33851.0 195:13999.0 196:2886.0 197:3516.0 198:1191.0 199:859.0 200:539.0 201:883.0 202:742.0 203:521.0 204:2191.0 205:3394.0 206:3993.0 207:17738.0 208:11879.0 209:25788.0 210:20065.0 211:59012.0 212:10417.0 213:6323.0 214:1035.0 215:15763.0 216:4121.0 217:16838.0 218:4251.0 219:3008.0 220:985.0 222:1961.0 223:1117.0 224:946.0 225:13209.0 226:2775.0 227:15888.0 228:3071.0 229:3253.0 230:84561.0 231:20111.0 232:8386.0 233:2288.0 234:1289.0 235:1773.0 236:1682.0 237:5161.0 238:4476.0 239:1428.0 240:1380.0 241:2180.0 242:348.0 243:45016.0 244:11015.0 245:6037.0 246:1450.0 247:1464.0 248:1272.0 249:925.0 250:1211.0 251:1038.0 252:554.0 253:3015.0 254:1102.0 255:897.0 256:513.0 257:4754.0 258:56383.0 259:17163.0 260:7017.0 261:1561.0 262:714.0 263:1034.0 264:709.0 265:4312.0 266:4873.0 267:2234.0 268:744.0 269:1628.0 270:610.0 271:719.0 272:375.0 274:440.0 275:240.0 276:306.0 277:503.0 278:240.0 279:3218.0 280:5029.0 281:18295.0 282:16081.0 283:7607.0 284:2765.0 285:5260.0 286:1142.0 287:1668.0 288:1290.0 289:793.0 290:205.0 291:509.0 292:586.0 293:732.0 294:510.0 295:199.0 296:171.0 297:839.0 298:1965.0 299:59798.0 300:17480.0 301:10032.0 302:2335.0 303:678.0 304:803.0 305:728.0 306:363.0 307:4879.0 308:5280.0 309:2298.0 310:1721.0 311:1037.0 312:228.0 313:1876.0 314:3824.0 315:159309.0 316:42828.0 317:22620.0 318:4479.0 319:1395.0 320:419.0 321:1046.0 322:1937.0 323:4122.0 324:3209.0 325:766.0 326:156.0 327:274.0 328:1965.0 329:711.0 330:252.0 332:66.0 333:8.0 334:295.0 335:1639.0 336:1679.0 337:944.0 338:2892.0 339:4772.0 340:2716.0 341:1415.0 342:483.0 343:821.0 344:140.0 345:212.0 346:8.0 347:335.0 348:573.0 349:584.0 350:307.0 351:240.0 353:177.0 354:136.0 357:337.0 358:15.0 359:351.0 360:99.0 362:117.0 363:590.0 364:536.0 365:361.0 366:264.0 367:339.0 368:327.0 369:1993.0 370:1223.0 371:2516.0 372:791.0 373:1328.0 374:338.0 375:1057.0 376:1892.0 377:6598.0 378:5795.0 379:3645.0 380:1725.0 381:1248.0 382:11814.0 383:5424.0 384:2429.0 385:927.0 386:639.0 387:5099.0 388:2039.0 389:1541.0 390:430.0 391:270.0 392:101.0 393:444.0 394:624.0 395:989.0 396:751.0 397:446.0 402:45.0 403:75.0 409:194.0 410:1186.0 411:2289.0 412:976.0 413:479.0 414:259.0 417:69.0 418:232.0 419:170.0 420:46.0 421:161.0 422:47.0 423:371.0 424:604.0 425:539.0 432:103.0 433:224.0 434:123.0 435:203.0 436:182.0 437:43.0 438:228.0 439:15.0 440:83.0 442:24.0 443:377.0 444:191.0 445:6.0 446:71.0 448:73.0 450:119.0 451:191.0 452:214.0 453:646.0 454:659.0 455:450.0 456:164.0 457:127.0 458:158.0 459:76.0 460:55.0 462:30.0 465:135.0 466:488.0 467:789.0 468:1012.0 469:511.0 470:187.0 471:58.0 472:56.0 473:17.0 480:50.0 481:21.0 482:60.0 483:33.0 484:84.0 485:413.0 486:147.0 490:41.0 491:23.0 492:111.0 493:76.0 495:50.0 496:40.0 497:56.0 498:74.0 499:132.0 500:828.0 8582 C00130 GRSZFWQUAKGDAV-KQYNXXCUSA-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 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 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 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 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 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 805227 204 1693 89:176.0 90:53.0 99:49.0 101:827.0 102:83.0 103:3126.0 104:331.0 105:191.0 109:15.0 113:33.0 115:65.0 116:293.0 117:746.0 118:35.0 119:28.0 122:1.0 123:8.0 128:61.0 129:2561.0 130:485.0 131:662.0 132:17.0 133:977.0 135:25.0 141:39.0 142:42.0 143:281.0 147:3311.0 148:255.0 149:318.0 151:50.0 155:78.0 156:127.0 157:175.0 159:38.0 160:42.0 161:110.0 163:57.0 169:415.0 170:55.0 171:14.0 175:57.0 177:95.0 178:6.0 181:20.0 183:17.0 184:41.0 189:512.0 190:82.0 191:714.0 192:62.0 193:30.0 194:15.0 195:17.0 198:1.0 201:39.0 203:302.0 204:10068.0 205:1833.0 206:800.0 207:224.0 208:10.0 209:45.0 211:8.0 213:5.0 214:3.0 215:22.0 217:2108.0 218:578.0 219:643.0 220:158.0 221:106.0 222:54.0 225:9.0 226:2.0 227:28.0 229:56.0 230:52.0 231:100.0 233:28.0 234:43.0 237:27.0 241:22.0 243:204.0 244:45.0 245:57.0 249:12.0 252:2.0 256:6.0 257:1.0 258:20.0 269:2.0 273:2.0 275:27.0 286:3.0 290:4.0 291:75.0 293:51.0 296:37.0 298:1.0 299:174.0 300:41.0 301:10.0 303:31.0 305:53.0 306:21.0 308:13.0 311:24.0 313:1.0 315:106.0 316:33.0 317:39.0 318:11.0 319:57.0 325:12.0 332:38.0 334:19.0 335:32.0 337:639.0 338:125.0 339:45.0 340:45.0 341:45.0 345:44.0 348:7.0 350:28.0 355:12.0 357:25.0 360:57.0 361:130.0 362:65.0 363:10.0 367:37.0 370:22.0 371:8.0 372:9.0 374:24.0 377:15.0 379:11.0 382:9.0 387:53.0 390:12.0 400:31.0 403:15.0 411:14.0 428:14.0 430:1.0 439:12.0 442:22.0 443:9.0 444:6.0 448:3.0 449:17.0 453:3.0 454:13.0 458:21.0 468:26.0 470:5.0 472:11.0 481:37.0 484:9.0 487:7.0 494:16.0 495:17.0 499:30.0 16048618 C05401 NHJUPBDCSOGIKX-NTXXKDEISA-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 glutathione 761296 213 84386 85:57.0 86:293.0 88:52.0 89:291.0 91:68.0 92:107.0 93:168.0 94:238.0 95:2835.0 96:535.0 97:65.0 98:157.0 100:441.0 102:233.0 103:524.0 104:202.0 105:243.0 106:87.0 107:4001.0 108:570.0 109:361.0 112:102.0 114:95.0 115:203.0 116:374.0 117:448.0 118:69.0 119:184.0 120:62.0 121:118.0 122:107.0 123:47.0 124:99.0 125:84.0 126:42.0 127:147.0 129:1131.0 130:238.0 131:325.0 132:150.0 133:278.0 134:92.0 135:1385.0 136:329.0 137:162.0 139:85.0 140:56.0 141:171.0 142:262.0 143:142.0 144:159.0 145:300.0 146:104.0 148:326.0 150:53.0 151:81.0 152:60.0 153:56.0 154:50.0 155:114.0 156:95.0 161:28.0 162:46.0 163:61.0 164:800.0 165:224.0 166:35.0 167:94.0 168:38.0 169:17.0 170:64.0 177:49.0 178:40.0 179:38.0 180:30.0 181:86.0 184:58.0 185:82.0 187:35.0 188:13.0 192:408.0 193:143.0 194:39.0 195:92.0 197:162.0 198:41.0 200:27.0 201:34.0 202:13.0 203:62.0 206:55.0 208:44.0 209:122.0 210:20.0 211:148.0 212:75.0 213:5164.0 214:783.0 215:255.0 217:113.0 218:33.0 219:75.0 220:30.0 221:60.0 222:17.0 224:37.0 225:197.0 226:62.0 227:85.0 235:15.0 236:40.0 237:99.0 238:60.0 239:113.0 240:37.0 241:85.0 242:23.0 243:45.0 249:21.0 250:20.0 252:25.0 253:232.0 254:31.0 255:202.0 256:66.0 257:78.0 258:34.0 260:16.0 261:25.0 264:24.0 265:56.0 266:93.0 267:34.0 269:36.0 270:13.0 277:19.0 278:21.0 280:13.0 281:44.0 282:2268.0 283:516.0 284:144.0 285:111.0 286:40.0 287:29.0 292:20.0 293:15.0 294:23.0 295:38.0 297:25.0 298:34.0 299:195.0 300:88.0 303:25.0 309:22.0 312:37.0 313:22.0 315:116.0 316:57.0 317:42.0 319:25.0 325:17.0 327:16.0 328:15.0 329:29.0 330:58.0 334:30.0 338:12.0 340:36.0 341:30.0 345:45.0 347:20.0 348:16.0 350:20.0 353:14.0 354:25.0 356:44.0 357:49.0 358:26.0 359:56.0 360:20.0 366:14.0 367:23.0 368:16.0 370:19.0 371:12.0 372:29.0 373:41.0 374:33.0 382:21.0 384:214.0 385:82.0 386:54.0 387:35.0 388:23.0 389:27.0 390:13.0 391:19.0 392:19.0 393:12.0 394:14.0 395:13.0 399:17.0 401:19.0 437:14.0 441:14.0 442:12.0 444:16.0 445:71.0 446:19.0 455:11.0 460:14.0 461:19.0 462:32.0 467:22.0 471:16.0 479:11.0 481:18.0 497:19.0 498:20.0 124886 C00051 RWSXRVCMGQZWBV-WDSKDSINSA-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 600000 156 171972 86:1008.0 87:256.0 88:222.0 90:245.0 94:189.0 96:280.0 97:328.0 98:717.0 100:3469.0 101:366.0 102:313.0 104:214.0 107:149.0 112:1011.0 113:678.0 114:1746.0 116:2134.0 118:20.0 119:321.0 121:86.0 126:499.0 128:4093.0 131:1699.0 132:1288.0 133:2351.0 139:1107.0 140:1327.0 141:56.0 142:377.0 144:424.0 145:1566.0 147:10332.0 148:1224.0 149:833.0 150:22.0 155:12949.0 156:35859.0 157:2758.0 158:1324.0 167:43.0 172:401.0 173:435.0 174:89.0 175:16.0 181:39.0 203:1829.0 211:142.0 213:151.0 216:276.0 218:961.0 227:378.0 228:103.0 229:1088.0 230:761.0 231:289.0 232:448.0 237:47.0 240:101.0 241:69.0 244:228.0 245:3073.0 246:703.0 247:353.0 248:125.0 257:309.0 258:218.0 269:73.0 272:157.0 273:200.0 290:58.0 301:72.0 303:52.0 320:47.0 327:54.0 347:500.0 348:51.0 349:50.0 363:116.0 405:54.0 459:62.0 468:43.0 476:35.0 500:39.0 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-6-phosphate 820524 387 62271 85:5245.0 86:2200.0 88:676.0 89:23781.0 90:2372.0 91:1874.0 94:334.0 96:567.0 97:1869.0 98:686.0 99:2954.0 100:5739.0 101:18959.0 102:4315.0 103:26912.0 104:2849.0 105:5212.0 109:693.0 111:1812.0 112:713.0 113:3107.0 114:2542.0 115:4560.0 116:9553.0 117:8170.0 119:2887.0 121:920.0 123:437.0 124:166.0 125:608.0 126:795.0 127:1825.0 128:1310.0 129:30747.0 130:8682.0 131:16390.0 132:2717.0 133:25326.0 134:3450.0 135:5531.0 139:233.0 140:513.0 141:1552.0 142:1306.0 143:3975.0 144:539.0 145:1599.0 147:50775.0 148:7872.0 149:6518.0 154:982.0 155:572.0 156:1054.0 157:13964.0 158:2234.0 159:1431.0 160:13406.0 169:2176.0 170:648.0 171:748.0 172:1610.0 173:1367.0 174:1425.0 176:535.0 177:1172.0 178:562.0 180:689.0 183:620.0 184:218.0 185:413.0 186:711.0 187:285.0 188:520.0 189:4040.0 190:1539.0 191:5764.0 195:2359.0 196:869.0 197:851.0 198:383.0 199:185.0 200:312.0 201:435.0 202:424.0 203:1447.0 204:6112.0 205:3259.0 207:4925.0 211:12502.0 212:2452.0 213:1233.0 214:624.0 215:737.0 216:681.0 217:13756.0 218:7895.0 221:1240.0 222:457.0 224:899.0 225:751.0 227:2459.0 228:1669.0 229:1502.0 230:1537.0 231:1466.0 232:692.0 233:969.0 239:51.0 240:275.0 241:460.0 242:370.0 243:2018.0 244:926.0 245:577.0 246:605.0 247:6227.0 248:1309.0 249:620.0 256:145.0 257:16.0 258:105.0 259:473.0 260:196.0 265:301.0 267:259.0 268:663.0 269:1396.0 270:540.0 271:206.0 272:145.0 273:406.0 274:626.0 275:389.0 276:90.0 277:87.0 279:900.0 280:676.0 283:1147.0 284:663.0 285:1306.0 286:1156.0 287:408.0 288:252.0 289:261.0 290:179.0 291:562.0 292:204.0 293:150.0 295:140.0 296:98.0 297:101.0 298:949.0 299:34154.0 300:9991.0 301:4886.0 302:1014.0 303:373.0 304:228.0 305:1169.0 306:796.0 307:473.0 309:93.0 310:76.0 311:104.0 312:45.0 313:705.0 314:2140.0 315:16058.0 316:4259.0 317:2559.0 318:678.0 319:602.0 320:184.0 321:318.0 322:411.0 323:367.0 324:274.0 325:107.0 327:127.0 328:528.0 329:152.0 330:192.0 331:1771.0 332:582.0 333:260.0 340:29.0 341:1477.0 342:642.0 343:320.0 344:179.0 345:23.0 346:39.0 347:117.0 348:132.0 349:103.0 350:311.0 356:429.0 357:11084.0 358:3406.0 359:1849.0 360:383.0 361:110.0 362:38.0 363:32.0 364:31.0 373:701.0 374:354.0 375:123.0 376:264.0 377:114.0 378:57.0 382:33.0 383:125.0 384:49.0 385:254.0 386:2446.0 387:36615.0 388:14239.0 389:8212.0 390:2059.0 391:686.0 392:198.0 394:72.0 395:34.0 398:4.0 402:3.0 403:497.0 404:145.0 405:109.0 406:23.0 407:323.0 408:57.0 409:20.0 415:50.0 416:8.0 417:14.0 420:49.0 422:41.0 423:25.0 425:36.0 429:44.0 431:28.0 439:10.0 440:66.0 441:89.0 442:30.0 443:121.0 444:104.0 445:61.0 446:61.0 447:12.0 448:65.0 449:15.0 450:4.0 451:16.0 453:32.0 459:121.0 460:123.0 461:261.0 462:110.0 463:28.0 464:45.0 470:357.0 471:3582.0 472:1742.0 473:919.0 474:387.0 475:110.0 476:47.0 479:8.0 484:1.0 496:12.0 5958 C00092 NBSCHQHZLSJFNQ-GASJEMHNSA-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 657941 319 88048 85:202.0 86:370.0 87:15814.0 88:1126.0 89:2841.0 90:290.0 94:48.0 96:161.0 99:1499.0 100:716.0 101:1285.0 102:364.0 103:4860.0 104:294.0 105:345.0 106:230.0 107:66.0 108:14.0 109:115.0 110:221.0 111:151.0 112:87.0 113:1299.0 114:223.0 115:482.0 116:983.0 117:7481.0 118:924.0 119:347.0 120:121.0 123:14.0 125:40.0 126:47.0 127:53.0 128:778.0 129:7452.0 130:1046.0 131:1985.0 132:199.0 133:2609.0 134:205.0 135:448.0 137:281.0 138:5.0 140:25.0 141:398.0 142:542.0 143:1314.0 144:784.0 145:193.0 146:102.0 147:15439.0 148:1966.0 149:1417.0 150:169.0 152:128.0 153:46.0 154:43.0 155:130.0 156:126.0 157:3625.0 158:1163.0 159:437.0 160:126.0 161:66.0 163:272.0 164:74.0 165:83.0 166:4.0 167:82.0 168:390.0 169:118.0 170:235.0 171:324.0 172:53.0 173:524.0 174:74.0 175:200.0 177:87.0 179:113.0 180:6.0 181:68.0 182:81.0 183:36.0 184:47.0 185:96.0 186:108.0 187:31.0 188:38.0 189:1072.0 190:330.0 191:173.0 192:1.0 195:164.0 196:235.0 197:234.0 198:33.0 199:8.0 200:18.0 201:695.0 202:181.0 203:19.0 204:737.0 205:7668.0 206:1351.0 207:553.0 208:60.0 211:49.0 213:154.0 214:4.0 215:208.0 216:550.0 217:3492.0 218:872.0 219:329.0 220:35.0 221:77.0 222:1.0 225:3.0 227:357.0 228:60.0 229:874.0 230:330.0 231:230.0 232:428.0 233:155.0 234:52.0 235:18.0 236:17.0 240:1.0 241:1.0 242:76.0 243:2.0 244:96.0 245:10.0 246:21.0 247:17.0 248:4.0 252:5.0 253:32.0 255:11.0 258:91.0 259:23.0 260:47.0 261:27.0 269:46.0 270:65.0 271:26.0 272:7.0 273:9.0 277:10.0 278:3.0 285:122.0 286:20.0 288:4.0 289:25.0 291:266.0 292:33.0 293:13.0 301:20.0 303:62.0 305:78.0 306:71.0 307:4.0 317:9.0 318:34.0 319:3744.0 320:1301.0 321:562.0 322:109.0 327:1.0 329:4.0 332:3.0 333:2.0 334:5.0 336:6.0 337:4.0 340:4.0 348:16.0 351:1.0 359:11.0 368:12.0 375:61.0 376:20.0 385:21.0 388:3.0 391:3.0 392:15.0 394:2.0 396:7.0 398:11.0 401:1.0 410:7.0 424:1.0 436:4.0 450:3.0 460:1.0 465:1.0 472:3.0 481:59.0 482:36.0 483:16.0 484:8.0 64689 C00221 WQZGKKKJIJFFOK-VFUOTHLCSA-N glucosaminic acid 709426 291 88042 85:323.0 86:795.0 87:656.0 88:159.0 89:1762.0 90:184.0 96:59.0 98:161.0 99:381.0 100:5031.0 101:3212.0 102:1198.0 103:11068.0 104:922.0 105:546.0 110:91.0 111:164.0 112:133.0 113:251.0 114:288.0 115:592.0 116:443.0 117:5639.0 118:613.0 119:540.0 120:35.0 121:11.0 122:7.0 123:8.0 124:70.0 125:76.0 127:213.0 128:512.0 129:7069.0 130:1640.0 131:1949.0 132:1335.0 133:3241.0 134:535.0 135:220.0 136:91.0 140:355.0 141:137.0 142:896.0 143:849.0 144:387.0 145:279.0 146:555.0 147:18042.0 148:2912.0 149:1475.0 150:143.0 151:56.0 152:445.0 153:126.0 154:122.0 155:23.0 156:189.0 157:2705.0 158:740.0 159:637.0 160:338.0 161:182.0 162:145.0 163:434.0 164:70.0 165:38.0 166:106.0 167:21.0 168:1320.0 169:188.0 170:192.0 171:53.0 172:492.0 173:193.0 174:386.0 175:304.0 176:129.0 177:174.0 178:21.0 180:60.0 181:6.0 182:100.0 184:86.0 185:67.0 186:18.0 187:68.0 188:525.0 189:1371.0 190:487.0 191:791.0 192:194.0 193:1.0 194:37.0 196:153.0 197:11.0 198:56.0 199:72.0 200:190.0 201:181.0 202:435.0 203:1924.0 204:1598.0 205:6326.0 206:1403.0 207:644.0 208:76.0 209:18.0 210:6.0 211:39.0 212:88.0 213:20.0 214:303.0 215:174.0 216:1323.0 217:3938.0 218:6192.0 219:1946.0 220:731.0 221:434.0 222:140.0 223:130.0 224:55.0 226:237.0 227:10.0 228:184.0 229:917.0 230:395.0 231:251.0 232:230.0 233:30.0 234:30.0 235:3.0 236:16.0 237:9.0 238:47.0 239:6.0 240:989.0 241:285.0 242:333.0 243:98.0 244:361.0 245:126.0 246:106.0 247:51.0 248:97.0 249:52.0 250:21.0 254:4.0 255:25.0 256:71.0 257:32.0 258:548.0 259:159.0 260:201.0 261:81.0 262:11.0 263:42.0 264:56.0 265:28.0 266:50.0 267:19.0 268:99.0 269:9.0 270:75.0 272:29.0 273:11.0 274:44.0 275:41.0 276:135.0 277:329.0 278:101.0 279:87.0 280:71.0 282:15.0 283:6.0 284:17.0 285:4.0 286:99.0 287:23.0 288:101.0 289:66.0 290:215.0 291:6720.0 292:2177.0 293:1004.0 294:308.0 295:30.0 296:17.0 298:12.0 300:70.0 301:39.0 302:63.0 303:30.0 304:441.0 305:425.0 306:212.0 307:315.0 308:116.0 309:10.0 311:28.0 312:69.0 313:20.0 314:32.0 315:30.0 316:81.0 317:63.0 318:117.0 319:2955.0 320:1378.0 321:579.0 322:139.0 323:91.0 324:14.0 325:25.0 326:51.0 327:1.0 328:63.0 329:32.0 330:727.0 331:316.0 332:1356.0 333:447.0 334:279.0 335:76.0 336:53.0 337:28.0 338:18.0 340:11.0 341:29.0 342:38.0 343:25.0 344:52.0 345:13.0 346:13.0 347:32.0 348:59.0 349:28.0 350:25.0 352:33.0 353:24.0 355:36.0 356:30.0 357:24.0 358:158.0 359:56.0 360:113.0 361:55.0 362:45.0 364:10.0 365:41.0 366:28.0 367:5.0 368:14.0 371:22.0 372:24.0 373:19.0 374:24.0 375:49.0 377:31.0 379:33.0 380:35.0 382:24.0 383:37.0 384:16.0 385:26.0 386:16.0 387:34.0 388:47.0 389:34.0 390:8.0 391:15.0 392:18.0 393:18.0 394:46.0 395:26.0 396:16.0 397:26.0 398:13.0 399:6.0 400:14.0 401:35.0 402:43.0 403:41.0 404:73.0 405:20.0 406:29.0 407:45.0 408:36.0 409:38.0 410:15.0 411:2.0 412:53.0 416:9.0 417:38.0 418:19.0 419:55.0 420:864.0 421:364.0 422:227.0 423:102.0 424:53.0 425:14.0 426:26.0 428:16.0 429:12.0 431:7.0 432:58.0 433:13.0 434:55.0 435:3.0 437:9.0 438:56.0 439:24.0 443:7.0 444:17.0 446:15.0 447:61.0 448:35.0 449:74.0 450:70.0 451:34.0 452:2.0 453:26.0 454:26.0 456:7.0 457:6.0 458:24.0 461:45.0 462:3.0 463:3.0 466:30.0 467:13.0 468:31.0 469:26.0 471:9.0 472:19.0 473:4.0 474:15.0 477:24.0 478:28.0 479:26.0 480:40.0 482:20.0 484:9.0 485:3.0 486:7.0 487:11.0 488:23.0 489:21.0 490:24.0 491:13.0 492:7.0 493:25.0 494:79.0 495:45.0 496:45.0 497:12.0 498:33.0 499:41.0 500:14.0 73563 C03752 UFYKDFXCZBTLOO-TXICZTDVSA-N gluconic acid lactone 645815 220 3502 87:376.0 89:418.0 91:200.0 93:213.0 94:7.0 95:277.0 97:419.0 98:28.0 99:247.0 100:286.0 101:1266.0 102:1454.0 103:3165.0 104:660.0 105:405.0 106:2.0 107:9.0 109:98.0 111:303.0 112:10.0 113:395.0 115:310.0 117:3173.0 118:208.0 119:432.0 120:76.0 121:161.0 122:35.0 123:45.0 125:72.0 127:87.0 128:55.0 129:13415.0 130:2506.0 131:1543.0 132:118.0 133:3838.0 134:325.0 135:258.0 136:14.0 137:2.0 138:26.0 141:133.0 142:141.0 143:1366.0 145:389.0 147:11740.0 148:1908.0 149:4729.0 150:493.0 151:259.0 152:2.0 153:98.0 154:28.0 155:418.0 156:123.0 157:2620.0 158:252.0 159:132.0 160:108.0 161:157.0 162:46.0 163:139.0 164:22.0 167:84.0 169:1466.0 170:201.0 171:421.0 172:65.0 175:73.0 177:191.0 184:14.0 185:117.0 186:13.0 187:22.0 189:2316.0 190:468.0 191:1233.0 192:179.0 196:1.0 197:253.0 198:16.0 199:25.0 201:524.0 202:47.0 203:464.0 204:1891.0 205:773.0 206:179.0 207:68.0 210:5.0 212:15.0 215:359.0 216:15.0 217:2256.0 218:485.0 219:727.0 220:3024.0 221:809.0 222:262.0 223:169.0 225:14.0 227:89.0 229:2007.0 230:610.0 231:348.0 232:51.0 233:82.0 234:16.0 236:13.0 241:41.0 242:14.0 243:1111.0 244:231.0 245:456.0 246:60.0 247:29.0 250:4.0 257:191.0 258:55.0 259:226.0 271:322.0 272:48.0 273:69.0 277:14.0 287:17.0 289:59.0 290:7.0 291:85.0 292:93.0 293:17.0 295:25.0 298:24.0 299:3.0 300:5.0 304:6.0 305:123.0 306:46.0 316:60.0 317:142.0 318:36.0 319:2416.0 320:778.0 321:274.0 322:75.0 330:1.0 331:168.0 332:126.0 333:414.0 334:86.0 335:190.0 336:17.0 338:2.0 345:8.0 354:24.0 361:149.0 362:11.0 367:2.0 369:12.0 375:1.0 376:6.0 377:12.0 383:2.0 386:28.0 388:1.0 389:6.0 390:3.0 394:19.0 398:3.0 399:13.0 407:15.0 412:1.0 415:3.0 424:1.0 432:26.0 437:10.0 448:46.0 451:23.0 453:1.0 466:55.0 474:13.0 476:12.0 498:37.0 7027 C00198 PHOQVHQSTUBQQK-SQOUGZDYSA-N gluconic acid 693148 333 7501 87:39.0 89:155.0 99:15.0 100:306.0 101:268.0 102:393.0 103:2729.0 104:264.0 105:196.0 109:2.0 111:2.0 113:144.0 116:8.0 117:1117.0 118:12.0 127:30.0 129:1186.0 130:285.0 131:546.0 132:183.0 133:997.0 134:13.0 137:1.0 139:7.0 140:38.0 141:4.0 142:28.0 143:746.0 144:263.0 145:25.0 147:6161.0 148:1144.0 149:642.0 150:39.0 151:46.0 153:74.0 154:66.0 155:3.0 157:599.0 159:89.0 160:27.0 161:88.0 164:14.0 166:16.0 168:50.0 169:102.0 170:4.0 171:328.0 172:130.0 175:132.0 177:22.0 178:40.0 182:6.0 185:1.0 188:12.0 189:815.0 190:148.0 191:208.0 193:71.0 197:104.0 198:5.0 199:1.0 201:22.0 203:114.0 204:678.0 205:1272.0 206:309.0 207:153.0 215:154.0 216:154.0 217:1887.0 218:850.0 219:423.0 220:71.0 221:320.0 222:33.0 223:25.0 229:303.0 230:25.0 231:111.0 232:35.0 233:19.0 237:35.0 239:19.0 241:5.0 243:104.0 245:193.0 246:73.0 247:73.0 248:14.0 249:29.0 255:37.0 257:64.0 258:26.0 259:98.0 260:22.0 261:78.0 263:68.0 265:70.0 266:34.0 267:19.0 268:3.0 269:65.0 270:10.0 272:22.0 273:46.0 274:12.0 276:11.0 277:318.0 278:173.0 279:93.0 280:26.0 281:20.0 283:7.0 284:49.0 288:4.0 289:16.0 290:3.0 291:100.0 292:1494.0 293:519.0 294:243.0 295:26.0 296:7.0 301:14.0 303:27.0 304:17.0 305:815.0 306:266.0 307:361.0 308:64.0 311:12.0 314:7.0 315:22.0 316:15.0 317:16.0 318:18.0 319:562.0 320:339.0 321:186.0 322:55.0 323:11.0 324:38.0 329:25.0 331:215.0 332:100.0 333:1763.0 334:520.0 335:265.0 336:75.0 337:8.0 340:12.0 343:10.0 344:4.0 345:101.0 346:36.0 347:50.0 348:10.0 351:12.0 359:285.0 360:69.0 361:70.0 364:15.0 365:10.0 366:1.0 369:2.0 370:9.0 372:17.0 379:34.0 380:3.0 381:48.0 388:24.0 389:10.0 391:5.0 392:24.0 393:48.0 394:44.0 395:9.0 397:7.0 401:30.0 405:52.0 406:7.0 408:48.0 410:4.0 412:2.0 413:5.0 414:6.0 417:5.0 419:12.0 422:34.0 423:221.0 424:45.0 425:30.0 427:8.0 432:11.0 433:162.0 434:47.0 435:128.0 436:34.0 437:42.0 438:27.0 440:3.0 443:2.0 444:20.0 445:24.0 446:8.0 449:1.0 451:28.0 452:10.0 453:10.0 454:10.0 455:49.0 464:13.0 476:2.0 478:10.0 479:4.0 480:10.0 482:20.0 6857417 C00800 RGHNJXZEOKUKBD-QTBDOELSSA-N glucoheptulose 828606 217 3191 85:139.0 86:13.0 89:1593.0 91:2.0 94:55.0 97:1692.0 98:126.0 99:121.0 100:313.0 101:365.0 103:5867.0 104:480.0 105:349.0 109:19.0 111:2.0 114:1800.0 115:154.0 116:242.0 117:2040.0 118:246.0 119:195.0 120:35.0 122:30.0 128:61.0 129:1591.0 130:174.0 131:183.0 133:1318.0 134:156.0 136:15.0 141:68.0 142:187.0 143:391.0 144:75.0 147:6372.0 148:889.0 149:623.0 152:13.0 154:11.0 156:61.0 157:517.0 158:120.0 159:80.0 160:16.0 161:17.0 163:75.0 166:11.0 169:863.0 170:230.0 171:10.0 172:231.0 173:198.0 174:66.0 175:186.0 186:71.0 188:38.0 189:583.0 190:298.0 191:4525.0 192:817.0 193:211.0 194:84.0 197:9.0 199:35.0 201:59.0 202:94.0 203:12.0 204:1202.0 205:1868.0 206:369.0 207:148.0 208:106.0 215:23.0 216:58.0 217:3888.0 218:737.0 219:334.0 220:35.0 221:126.0 222:53.0 229:82.0 230:72.0 231:77.0 232:16.0 233:24.0 235:9.0 242:6.0 243:62.0 244:59.0 245:20.0 246:18.0 252:6.0 256:23.0 257:1.0 258:10.0 259:1012.0 260:248.0 261:92.0 262:751.0 263:194.0 264:56.0 265:16.0 271:37.0 277:109.0 278:72.0 289:10.0 290:4.0 291:127.0 292:41.0 295:4.0 296:3.0 304:26.0 305:411.0 306:181.0 307:687.0 308:170.0 309:57.0 310:27.0 312:20.0 316:3.0 317:9.0 318:28.0 319:546.0 320:142.0 321:85.0 324:1.0 330:6.0 331:1076.0 332:428.0 333:238.0 334:39.0 335:11.0 341:16.0 346:6.0 349:8.0 362:2.0 372:1.0 374:16.0 376:99.0 377:26.0 380:2.0 382:15.0 383:1.0 386:13.0 393:4.0 399:1.0 401:15.0 411:4.0 415:15.0 420:5.0 421:302.0 422:115.0 423:49.0 424:9.0 427:6.0 432:14.0 437:8.0 438:10.0 445:1.0 447:15.0 466:9.0 473:34.0 484:1.0 500:2.0 5459879 C02076 HSNZZMHEPUFJNZ-SHUUEZRQSA-N galacturonic acid 678231 333 100864 85:3328.0 86:2445.0 87:3603.0 88:782.0 89:44008.0 90:3639.0 91:1843.0 92:220.0 93:222.0 94:157.0 95:157.0 96:1298.0 97:221.0 98:406.0 99:3894.0 100:6033.0 101:6202.0 102:10253.0 103:49613.0 104:5451.0 105:11641.0 106:429.0 107:431.0 110:178.0 111:1089.0 112:378.0 113:1562.0 114:2950.0 115:3002.0 116:2707.0 117:7878.0 118:852.0 119:4280.0 120:391.0 121:279.0 122:70.0 123:112.0 126:1010.0 127:2315.0 128:1160.0 129:10439.0 130:6406.0 131:14960.0 132:2263.0 133:33298.0 134:4788.0 135:2625.0 136:184.0 137:175.0 138:92.0 139:144.0 140:340.0 141:871.0 142:1325.0 143:36229.0 144:3760.0 145:3095.0 146:538.0 147:114490.0 148:18557.0 149:12912.0 150:1286.0 151:783.0 152:326.0 153:97.0 154:388.0 155:452.0 156:529.0 157:1593.0 158:1474.0 159:1215.0 160:51949.0 161:7219.0 162:2100.0 163:4299.0 164:675.0 165:393.0 166:116.0 168:384.0 169:267.0 170:397.0 171:12004.0 172:3611.0 173:1921.0 174:714.0 175:1862.0 176:387.0 177:1496.0 178:283.0 179:209.0 180:80.0 181:73.0 182:598.0 183:692.0 184:316.0 185:330.0 186:291.0 187:694.0 188:437.0 189:20803.0 190:4781.0 191:7956.0 192:739.0 193:882.0 194:134.0 195:70.0 197:108.0 198:93.0 199:196.0 200:344.0 201:596.0 202:278.0 203:872.0 204:8685.0 205:4099.0 206:1294.0 207:2182.0 208:439.0 209:219.0 210:365.0 211:126.0 213:94.0 214:1473.0 215:1076.0 216:520.0 217:14838.0 218:2768.0 219:9914.0 220:2119.0 221:5248.0 222:1055.0 223:542.0 224:77.0 225:109.0 226:22.0 227:99.0 228:347.0 229:955.0 230:751.0 231:2005.0 232:776.0 233:1488.0 234:536.0 235:986.0 236:307.0 237:226.0 238:143.0 239:103.0 240:370.0 241:195.0 242:342.0 244:43.0 245:2995.0 246:957.0 247:529.0 248:324.0 249:177.0 250:46.0 251:76.0 254:160.0 255:80.0 256:524.0 258:108.0 259:252.0 260:102.0 261:421.0 262:328.0 263:325.0 264:122.0 265:247.0 266:99.0 267:80.0 268:100.0 269:69.0 270:131.0 272:89.0 273:212.0 274:675.0 275:335.0 276:146.0 277:2469.0 278:933.0 279:393.0 280:62.0 281:107.0 282:296.0 283:81.0 284:114.0 285:70.0 286:56.0 287:282.0 288:252.0 289:216.0 290:124.0 291:1662.0 292:13532.0 293:4234.0 294:1802.0 295:449.0 296:107.0 297:37.0 298:76.0 300:39.0 301:29.0 302:125.0 303:161.0 304:392.0 305:6397.0 306:2544.0 307:1274.0 308:391.0 309:129.0 310:51.0 311:36.0 314:350.0 315:124.0 316:119.0 317:186.0 318:860.0 319:876.0 320:288.0 321:539.0 322:178.0 323:140.0 325:45.0 326:26.0 328:243.0 329:162.0 330:51.0 331:165.0 332:1726.0 333:65850.0 334:22939.0 335:10829.0 336:2313.0 337:869.0 338:244.0 339:82.0 340:23.0 344:172.0 345:873.0 346:363.0 347:475.0 348:123.0 349:99.0 351:69.0 352:71.0 353:25.0 356:12.0 357:24.0 358:35.0 360:184.0 361:598.0 362:137.0 363:91.0 364:99.0 365:51.0 366:31.0 367:134.0 368:68.0 369:11.0 371:29.0 372:21.0 373:39.0 376:78.0 377:97.0 379:123.0 380:65.0 381:40.0 382:32.0 385:28.0 387:31.0 388:101.0 389:78.0 391:39.0 392:54.0 393:895.0 394:529.0 395:331.0 396:129.0 397:30.0 399:41.0 401:19.0 403:64.0 404:86.0 405:39.0 407:35.0 409:36.0 418:195.0 419:542.0 420:249.0 421:98.0 422:276.0 423:2381.0 424:980.0 425:483.0 426:198.0 435:106.0 436:82.0 439:15.0 447:48.0 448:25.0 450:51.0 451:230.0 452:98.0 453:79.0 454:32.0 455:14.0 457:29.0 458:23.0 459:12.0 462:16.0 467:19.0 469:19.0 477:30.0 479:36.0 480:75.0 482:21.0 498:11.0 499:12.0 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 99:1455.0 100:3867.0 101:6075.0 102:3366.0 103:44973.0 104:4301.0 105:11826.0 106:888.0 107:318.0 110:106.0 111:644.0 112:551.0 113:1365.0 114:3837.0 115:2232.0 116:2050.0 117:35884.0 118:3511.0 119:3431.0 120:215.0 121:47.0 123:25.0 124:36.0 125:81.0 126:497.0 127:465.0 128:1073.0 129:39974.0 130:6567.0 131:10141.0 132:1432.0 133:22622.0 134:2726.0 135:1434.0 136:78.0 138:88.0 139:65.0 140:225.0 141:491.0 142:1414.0 143:4687.0 144:733.0 145:2246.0 147:94048.0 148:14524.0 149:8165.0 150:679.0 151:394.0 153:98.0 154:183.0 155:219.0 156:116.0 157:25759.0 158:4601.0 159:1603.0 160:50610.0 161:8291.0 162:2528.0 163:2804.0 164:315.0 165:94.0 166:27.0 167:9.0 168:350.0 169:665.0 170:154.0 171:135.0 172:938.0 173:1060.0 174:684.0 175:1488.0 176:319.0 177:1313.0 178:240.0 179:45.0 180:132.0 181:59.0 182:123.0 183:90.0 185:165.0 186:644.0 187:148.0 188:253.0 189:9468.0 190:2414.0 191:3730.0 192:614.0 193:24.0 194:2.0 196:129.0 197:62.0 198:61.0 199:22.0 200:377.0 201:2130.0 202:643.0 203:1234.0 204:8234.0 205:49989.0 206:10047.0 207:5144.0 208:609.0 209:104.0 210:785.0 211:132.0 212:132.0 214:278.0 215:692.0 216:2455.0 217:26644.0 218:4960.0 219:2362.0 220:306.0 221:1307.0 222:396.0 223:191.0 225:28.0 226:20.0 228:245.0 229:6536.0 230:1855.0 231:3015.0 232:968.0 233:1246.0 234:855.0 235:211.0 236:106.0 237:78.0 238:10.0 239:19.0 240:169.0 241:102.0 242:13.0 243:385.0 244:595.0 245:227.0 246:677.0 247:366.0 248:115.0 249:44.0 251:11.0 253:47.0 254:79.0 255:5.0 256:207.0 257:78.0 258:21.0 259:142.0 260:154.0 261:22.0 262:1126.0 263:251.0 264:63.0 265:80.0 266:54.0 267:37.0 268:194.0 269:465.0 270:190.0 274:1138.0 275:350.0 276:257.0 277:1261.0 278:505.0 279:94.0 286:59.0 288:6.0 290:92.0 291:2273.0 292:684.0 293:370.0 294:80.0 300:407.0 301:127.0 302:192.0 303:23.0 304:119.0 305:1509.0 306:652.0 307:1248.0 308:252.0 309:243.0 310:22.0 314:22.0 315:32.0 317:64.0 318:574.0 319:35941.0 320:11244.0 321:5302.0 322:1070.0 323:305.0 324:13.0 330:54.0 332:10.0 333:71.0 335:18.0 336:4.0 342:46.0 343:396.0 344:235.0 345:107.0 346:30.0 355:12.0 358:136.0 359:77.0 360:10.0 364:748.0 365:297.0 366:141.0 367:8.0 374:315.0 375:137.0 376:248.0 377:64.0 390:60.0 393:15.0 401:22.0 421:9.0 446:4.0 448:17.0 464:79.0 465:26.0 466:117.0 467:4.0 480:2.0 491:1.0 439357 C00984 WQZGKKKJIJFFOK-PHYPRBDBSA-N galactinol 1000661 204 16798 94:174.0 95:73.0 96:178.0 100:7.0 101:501.0 102:43.0 103:3299.0 104:107.0 105:1.0 111:5.0 113:39.0 115:174.0 116:324.0 117:442.0 119:75.0 120:131.0 121:181.0 122:104.0 129:3339.0 130:196.0 131:79.0 133:674.0 134:586.0 135:304.0 136:155.0 137:17.0 139:24.0 141:109.0 142:83.0 143:493.0 144:41.0 145:316.0 147:3766.0 148:163.0 149:334.0 150:14.0 151:64.0 153:11.0 154:52.0 155:61.0 156:6.0 157:352.0 159:220.0 160:44.0 161:90.0 162:158.0 163:162.0 164:65.0 169:681.0 170:79.0 171:40.0 173:248.0 175:345.0 176:287.0 177:126.0 178:51.0 179:1.0 181:132.0 183:4.0 184:24.0 187:3.0 189:842.0 190:358.0 191:3925.0 192:973.0 193:669.0 194:299.0 195:70.0 198:58.0 201:8.0 202:59.0 203:204.0 204:19437.0 205:3670.0 206:1852.0 207:1328.0 208:397.0 209:328.0 210:181.0 211:1.0 213:35.0 215:44.0 216:46.0 217:4218.0 218:859.0 219:445.0 220:38.0 221:566.0 222:469.0 223:28.0 224:63.0 225:10.0 227:31.0 229:52.0 230:305.0 231:343.0 232:209.0 233:126.0 235:136.0 236:391.0 237:225.0 238:61.0 239:238.0 240:3.0 241:9.0 242:5.0 243:476.0 244:94.0 245:89.0 246:55.0 247:2.0 249:171.0 251:41.0 253:285.0 254:166.0 255:59.0 256:45.0 257:61.0 260:6.0 261:40.0 263:124.0 265:198.0 266:125.0 267:133.0 269:274.0 271:243.0 272:19.0 273:10.0 274:22.0 275:4.0 278:12.0 279:10.0 280:144.0 281:77.0 283:314.0 284:22.0 285:116.0 290:37.0 291:108.0 292:25.0 293:262.0 294:46.0 295:361.0 296:127.0 297:115.0 298:63.0 299:47.0 303:7.0 304:39.0 305:537.0 306:121.0 307:62.0 309:1.0 310:39.0 311:136.0 312:65.0 313:272.0 314:8.0 315:41.0 317:116.0 318:329.0 319:352.0 320:43.0 321:18.0 324:22.0 325:57.0 326:40.0 327:357.0 328:1.0 329:19.0 330:72.0 331:156.0 332:92.0 333:9.0 334:6.0 335:18.0 336:25.0 339:99.0 340:10.0 341:579.0 342:156.0 343:190.0 345:32.0 347:36.0 353:53.0 354:39.0 355:754.0 356:140.0 358:107.0 359:40.0 360:14.0 361:514.0 362:108.0 363:55.0 364:21.0 365:13.0 366:1.0 367:26.0 369:110.0 371:61.0 373:56.0 374:19.0 376:4.0 381:31.0 383:26.0 387:181.0 388:19.0 389:59.0 390:16.0 391:24.0 396:22.0 398:20.0 399:62.0 401:96.0 402:146.0 403:64.0 412:28.0 414:71.0 415:97.0 417:282.0 418:13.0 419:8.0 428:4.0 429:263.0 431:99.0 432:35.0 433:112.0 434:76.0 435:59.0 437:1.0 446:9.0 448:22.0 459:3.0 460:18.0 461:51.0 462:52.0 463:12.0 464:18.0 465:6.0 473:5.0 475:144.0 476:143.0 485:8.0 486:21.0 489:175.0 491:184.0 497:28.0 11727586 C01235 VCWMRQDBPZKXKG-ZNVDUFQESA-N fumaric acid 390775 245 1718 85:548.0 86:69.0 87:80.0 91:65.0 95:3.0 98:3.0 99:1019.0 100:367.0 101:132.0 102:16.0 106:51.0 108:90.0 109:6.0 110:342.0 111:15.0 112:22.0 113:317.0 114:50.0 115:339.0 117:96.0 118:146.0 123:15.0 124:26.0 126:329.0 128:72.0 130:753.0 131:100.0 132:16.0 133:591.0 135:211.0 136:56.0 140:10.0 141:129.0 142:57.0 143:926.0 144:124.0 146:48.0 147:5175.0 148:610.0 149:671.0 151:31.0 152:3.0 153:7.0 154:1.0 155:246.0 156:1.0 157:196.0 158:5.0 166:39.0 169:24.0 170:40.0 171:105.0 182:26.0 183:22.0 184:10.0 185:26.0 188:30.0 199:95.0 204:3.0 217:157.0 218:17.0 219:26.0 221:1125.0 222:195.0 223:103.0 225:23.0 240:18.0 241:564.0 242:77.0 243:8.0 245:3376.0 246:613.0 247:294.0 248:47.0 249:50.0 251:31.0 255:163.0 256:168.0 257:4.0 258:8.0 263:10.0 264:16.0 265:1.0 267:403.0 268:82.0 269:61.0 272:10.0 281:295.0 282:105.0 283:42.0 296:1.0 300:77.0 311:6.0 312:1.0 314:82.0 323:3.0 334:6.0 335:8.0 340:32.0 347:13.0 354:1.0 355:147.0 356:54.0 358:13.0 376:1.0 389:19.0 394:2.0 403:4.0 406:25.0 415:15.0 419:30.0 424:12.0 431:2.0 433:9.0 443:22.0 444:15.0 448:10.0 477:16.0 444972 C00122 VZCYOOQTPOCHFL-OWOJBTEDSA-N fucose 584895 117 31569 85:75.0 87:111.0 88:40.0 89:1323.0 90:89.0 91:104.0 99:12.0 100:605.0 101:338.0 102:122.0 103:1172.0 105:294.0 106:48.0 109:34.0 110:22.0 114:14.0 115:241.0 116:57.0 117:14287.0 118:1480.0 119:608.0 120:10.0 123:27.0 126:1.0 127:2.0 128:7.0 129:1134.0 130:379.0 131:959.0 132:109.0 133:835.0 134:163.0 140:8.0 142:6.0 143:263.0 144:33.0 145:34.0 147:1366.0 148:54.0 149:99.0 155:1.0 156:11.0 160:1365.0 161:752.0 162:98.0 163:115.0 164:16.0 165:25.0 168:16.0 171:26.0 172:55.0 173:2.0 177:36.0 181:12.0 183:4.0 189:219.0 190:56.0 191:170.0 192:11.0 196:1.0 197:10.0 200:6.0 201:78.0 202:19.0 203:117.0 204:234.0 205:99.0 206:7.0 211:9.0 212:1.0 214:35.0 216:2.0 218:13.0 219:413.0 220:125.0 222:36.0 229:2.0 230:3.0 231:114.0 232:44.0 233:283.0 234:71.0 235:85.0 236:11.0 255:4.0 259:3.0 261:20.0 262:5.0 263:1.0 272:4.0 273:1.0 277:633.0 278:142.0 279:53.0 283:38.0 286:3.0 287:2.0 288:5.0 291:42.0 292:1.0 293:21.0 294:3.0 297:3.0 298:15.0 299:10.0 321:181.0 322:74.0 324:16.0 331:4.0 332:11.0 335:1.0 339:7.0 343:6.0 347:6.0 353:4.0 356:7.0 357:2.0 358:3.0 360:15.0 361:10.0 365:18.0 368:25.0 375:1.0 377:1.0 378:21.0 381:13.0 395:4.0 397:18.0 403:13.0 405:4.0 415:2.0 416:5.0 419:25.0 421:5.0 425:8.0 431:10.0 435:16.0 437:16.0 440:7.0 443:2.0 444:10.0 451:4.0 455:2.0 457:1.0 458:1.0 459:10.0 461:4.0 462:37.0 463:17.0 466:5.0 469:12.0 471:13.0 472:18.0 480:15.0 485:11.0 486:6.0 490:2.0 495:7.0 497:16.0 500:2.0 439650 C02095 SHZGCJCMOBCMKK-FPRJBGLDSA-N fructose-6-phosphate 804750 315 110281 85:893.0 86:265.0 87:2016.0 88:832.0 89:16945.0 90:1546.0 91:1290.0 92:242.0 93:220.0 98:993.0 100:1644.0 101:12578.0 102:2237.0 103:26181.0 104:2664.0 105:3246.0 106:677.0 107:423.0 113:1447.0 114:5277.0 115:1913.0 116:2562.0 117:7001.0 118:1096.0 119:2528.0 120:327.0 121:575.0 123:235.0 124:142.0 126:1174.0 128:1202.0 129:23339.0 130:3593.0 131:5885.0 132:963.0 133:18769.0 134:2381.0 135:3722.0 137:1313.0 142:2099.0 143:2117.0 144:374.0 145:806.0 146:253.0 147:34750.0 148:5383.0 149:4366.0 150:393.0 151:810.0 152:353.0 153:219.0 154:182.0 156:630.0 157:2460.0 158:833.0 159:975.0 163:1376.0 167:275.0 168:798.0 170:205.0 172:1730.0 173:1757.0 174:696.0 175:299.0 176:78.0 177:524.0 178:79.0 180:813.0 181:1484.0 182:368.0 186:260.0 187:176.0 188:453.0 189:2029.0 190:526.0 191:2511.0 192:442.0 195:1830.0 196:391.0 197:397.0 201:527.0 202:388.0 203:657.0 204:2539.0 205:1781.0 206:475.0 207:2970.0 208:494.0 209:369.0 211:8949.0 212:1884.0 213:799.0 214:857.0 215:636.0 216:1042.0 217:26297.0 218:5392.0 219:2399.0 220:501.0 221:728.0 222:199.0 225:2116.0 227:2437.0 228:594.0 229:758.0 230:486.0 231:710.0 232:678.0 233:266.0 234:45.0 235:91.0 236:40.0 240:246.0 241:197.0 242:241.0 243:495.0 244:1070.0 245:446.0 246:355.0 247:99.0 248:121.0 253:414.0 255:255.0 256:370.0 257:273.0 258:131.0 259:85.0 260:962.0 261:243.0 262:1289.0 263:146.0 264:65.0 265:37.0 268:386.0 270:424.0 271:309.0 272:211.0 273:34.0 275:98.0 276:35.0 278:19.0 285:858.0 286:554.0 287:252.0 288:108.0 289:74.0 293:42.0 298:612.0 299:17747.0 300:5356.0 301:2765.0 302:759.0 303:324.0 304:165.0 305:162.0 306:88.0 308:122.0 309:115.0 313:422.0 314:1405.0 315:36691.0 316:10064.0 317:4976.0 318:1088.0 319:424.0 320:79.0 321:25.0 327:51.0 328:503.0 329:175.0 330:133.0 332:29.0 333:106.0 334:112.0 335:65.0 336:9.0 340:51.0 341:673.0 342:474.0 343:179.0 344:215.0 345:21.0 346:138.0 347:17.0 348:40.0 355:47.0 356:223.0 357:4404.0 358:1527.0 359:727.0 360:358.0 361:163.0 362:57.0 369:46.0 370:108.0 371:200.0 372:124.0 373:615.0 374:440.0 375:167.0 376:169.0 377:88.0 378:18.0 381:47.0 383:17.0 387:1752.0 388:478.0 389:481.0 390:151.0 391:55.0 392:112.0 393:9.0 395:19.0 398:36.0 402:124.0 403:1187.0 404:482.0 405:297.0 406:135.0 407:124.0 408:85.0 409:42.0 411:20.0 414:21.0 417:36.0 428:84.0 429:39.0 432:55.0 433:46.0 434:95.0 435:71.0 445:26.0 448:59.0 449:250.0 450:157.0 451:79.0 452:36.0 458:331.0 459:2085.0 460:1085.0 461:887.0 462:306.0 463:153.0 464:63.0 465:86.0 466:28.0 487:37.0 488:38.0 440641 C05345 BGWGXPAPYGQALX-ARQDHWQXSA-N fructose-1-phosphate 803180 387 87944 85:2904.0 86:1256.0 87:2847.0 88:1255.0 89:29955.0 90:2888.0 91:1736.0 92:260.0 93:456.0 94:1104.0 95:539.0 96:1537.0 97:703.0 98:2163.0 99:2761.0 100:3841.0 101:9449.0 102:2472.0 103:74194.0 104:7528.0 105:6633.0 106:1031.0 107:1009.0 108:457.0 109:716.0 110:995.0 111:1390.0 112:1250.0 113:5102.0 114:3736.0 115:4741.0 116:3740.0 117:20204.0 118:2636.0 119:4150.0 120:584.0 121:1618.0 122:319.0 123:651.0 124:1252.0 125:770.0 126:2355.0 127:1186.0 128:3773.0 129:18433.0 130:3039.0 131:9129.0 132:1607.0 133:29675.0 134:4255.0 135:5833.0 136:831.0 137:1949.0 138:1457.0 139:632.0 140:1233.0 141:1145.0 142:21429.0 143:5834.0 144:2155.0 145:1532.0 146:720.0 147:66208.0 148:10892.0 149:7393.0 150:1249.0 151:2234.0 152:1110.0 153:758.0 154:2064.0 155:989.0 156:2070.0 157:2302.0 158:2986.0 159:1186.0 160:322.0 161:484.0 162:284.0 163:4835.0 164:1021.0 165:1702.0 166:714.0 167:964.0 168:1854.0 169:872.0 170:1477.0 171:568.0 172:1581.0 173:31126.0 174:5641.0 175:2869.0 176:576.0 177:958.0 178:342.0 179:728.0 180:2083.0 181:2829.0 182:1342.0 183:1277.0 184:1088.0 185:503.0 186:606.0 187:469.0 188:530.0 189:6244.0 190:1580.0 191:4965.0 192:1064.0 193:3191.0 194:700.0 195:2234.0 196:1871.0 197:1290.0 198:1634.0 199:388.0 200:612.0 201:519.0 202:932.0 203:1127.0 204:4258.0 205:7903.0 206:1856.0 207:4328.0 208:992.0 209:1034.0 210:744.0 211:9274.0 212:1973.0 213:1213.0 214:867.0 215:625.0 216:353.0 217:20572.0 218:4476.0 219:2250.0 220:401.0 221:1897.0 222:530.0 223:416.0 224:189.0 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323:4.0 324:33.0 325:28.0 326:299.0 327:157.0 328:361.0 329:322.0 330:316.0 331:162.0 332:67.0 333:62.0 334:51.0 335:19.0 336:50.0 337:20.0 338:58.0 339:24.0 340:371.0 341:29.0 342:439.0 343:467.0 344:297.0 345:148.0 346:95.0 347:43.0 350:22.0 351:44.0 352:34.0 353:345.0 354:4289.0 355:1576.0 356:798.0 357:508.0 358:271.0 359:391.0 360:210.0 361:114.0 362:96.0 363:31.0 364:10.0 365:23.0 366:8.0 367:57.0 368:142.0 369:64.0 370:323.0 371:313.0 372:173.0 373:974.0 374:1052.0 375:431.0 376:472.0 377:184.0 378:115.0 379:54.0 380:67.0 381:72.0 382:25.0 383:44.0 384:448.0 385:499.0 386:2823.0 387:36359.0 388:14229.0 389:8217.0 390:2359.0 391:861.0 392:1112.0 393:384.0 394:242.0 395:193.0 396:649.0 397:371.0 398:117.0 399:35.0 400:87.0 401:44.0 402:55.0 403:8.0 405:6.0 406:131.0 407:882.0 408:448.0 409:226.0 411:51.0 412:89.0 413:343.0 414:3636.0 415:2167.0 416:927.0 417:424.0 418:132.0 419:78.0 420:130.0 421:111.0 422:15.0 424:47.0 426:89.0 427:213.0 428:338.0 429:208.0 430:75.0 431:49.0 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177:576.0 178:96.0 179:234.0 180:2.0 181:415.0 182:28.0 183:27.0 184:47.0 187:62.0 188:760.0 189:413.0 190:45.0 191:553.0 192:109.0 193:818.0 194:130.0 195:134.0 197:31.0 200:27.0 204:147.0 207:641.0 208:87.0 209:69.0 210:81.0 211:1018.0 212:156.0 213:89.0 224:32.0 225:399.0 226:4.0 227:113.0 228:56.0 237:6.0 241:8.0 246:1.0 253:12.0 257:76.0 258:6.0 262:777.0 263:267.0 264:70.0 265:10.0 266:7.0 269:12.0 274:12.0 283:450.0 284:35.0 285:47.0 286:231.0 287:26.0 295:35.0 297:21.0 298:57.0 299:6468.0 300:1712.0 301:927.0 302:41.0 303:23.0 313:10.0 314:904.0 315:237.0 316:95.0 317:2.0 319:15.0 328:14.0 358:21.0 408:4.0 424:5.0 430:6.0 439:11.0 447:18.0 450:45.0 453:16.0 495:1.0 498:5.0 700 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 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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 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 cytidine-5-monophosphate 700635 243 2246 85:144.0 86:125.0 87:68.0 95:74.0 97:27.0 99:140.0 100:73.0 101:52.0 102:63.0 103:170.0 105:12.0 107:4.0 111:73.0 113:108.0 114:60.0 115:113.0 116:36.0 117:50.0 119:18.0 121:11.0 123:12.0 125:20.0 129:308.0 130:71.0 131:47.0 133:687.0 135:189.0 137:50.0 140:12.0 141:91.0 142:23.0 143:12.0 144:18.0 147:1244.0 148:217.0 149:105.0 151:75.0 152:6.0 153:132.0 154:7.0 157:15.0 162:14.0 164:23.0 167:29.0 168:1.0 169:1260.0 170:202.0 171:154.0 172:65.0 173:30.0 174:30.0 176:19.0 177:32.0 179:16.0 181:119.0 182:15.0 183:24.0 184:158.0 185:49.0 187:21.0 193:51.0 195:139.0 196:30.0 197:41.0 199:3.0 207:133.0 208:6.0 210:33.0 211:836.0 212:73.0 213:111.0 214:8.0 215:115.0 216:1.0 217:31.0 218:522.0 219:59.0 220:44.0 225:102.0 226:43.0 227:246.0 228:39.0 229:10.0 230:45.0 231:13.0 233:8.0 236:6.0 241:27.0 242:8.0 243:1849.0 244:401.0 245:227.0 246:11.0 247:9.0 248:3.0 252:21.0 253:63.0 254:33.0 255:19.0 256:28.0 257:54.0 258:817.0 259:263.0 260:89.0 261:23.0 262:7.0 265:1.0 267:5.0 268:19.0 271:9.0 275:27.0 276:9.0 282:3.0 284:15.0 292:14.0 293:21.0 297:2.0 298:21.0 299:812.0 300:259.0 301:149.0 302:20.0 303:1.0 307:7.0 308:5.0 313:39.0 314:34.0 315:666.0 316:182.0 317:73.0 318:36.0 324:3.0 325:2.0 326:5.0 327:27.0 332:3.0 335:6.0 338:8.0 343:22.0 346:4.0 348:6.0 350:2.0 354:46.0 357:36.0 359:5.0 367:9.0 374:16.0 378:14.0 379:4.0 387:20.0 390:4.0 391:1.0 392:12.0 398:4.0 401:19.0 402:13.0 403:2.0 409:4.0 410:5.0 414:19.0 419:14.0 420:1.0 423:7.0 426:2.0 429:26.0 434:13.0 435:1.0 436:1.0 438:5.0 442:3.0 447:5.0 448:9.0 454:12.0 456:2.0 459:4.0 460:25.0 461:15.0 463:30.0 468:5.0 469:3.0 470:11.0 474:16.0 475:12.0 478:18.0 479:2.0 480:8.0 485:33.0 486:15.0 487:6.0 489:16.0 496:6.0 499:12.0 6131 C00055 IERHLVCPSMICTF-XVFCMESISA-N cytidine 934269 223 137364 86:146.0 94:21.0 95:87.0 97:71.0 98:385.0 100:784.0 101:421.0 102:105.0 103:633.0 111:31.0 112:64.0 113:120.0 115:88.0 117:263.0 119:64.0 122:57.0 123:33.0 124:21.0 125:172.0 127:78.0 129:396.0 130:61.0 133:470.0 134:55.0 135:45.0 140:41.0 141:67.0 142:46.0 143:139.0 145:99.0 147:1793.0 148:178.0 149:45.0 151:48.0 152:91.0 153:72.0 163:25.0 166:62.0 167:349.0 168:863.0 169:407.0 170:222.0 172:17.0 175:22.0 182:215.0 183:52.0 184:801.0 185:97.0 186:32.0 189:63.0 193:48.0 195:447.0 196:124.0 204:113.0 212:47.0 215:113.0 217:1261.0 218:404.0 219:165.0 223:2582.0 224:338.0 225:121.0 230:92.0 240:444.0 241:149.0 242:36.0 243:480.0 244:70.0 245:1056.0 246:206.0 247:87.0 254:132.0 255:34.0 256:414.0 257:183.0 258:243.0 284:110.0 285:78.0 298:36.0 314:80.0 315:19.0 338:14.0 348:56.0 UHDGCWIWMRVCDJ-XVFCMESISA-N cysteine-glycine 715335 220 2787 85:185.0 86:404.0 88:100.0 90:67.0 91:332.0 92:34.0 94:53.0 97:57.0 98:151.0 99:49.0 100:1375.0 101:377.0 102:262.0 103:390.0 104:15.0 105:20.0 107:142.0 110:50.0 112:23.0 113:69.0 114:78.0 115:367.0 116:813.0 118:39.0 126:62.0 129:25.0 130:279.0 131:65.0 132:916.0 134:134.0 135:1.0 141:102.0 142:99.0 144:44.0 146:198.0 147:351.0 148:451.0 154:30.0 155:46.0 157:102.0 158:256.0 159:18.0 160:51.0 172:591.0 173:91.0 174:739.0 175:61.0 176:92.0 184:106.0 185:132.0 186:10.0 190:1.0 197:1.0 199:28.0 200:48.0 204:65.0 213:6.0 217:49.0 218:12.0 220:4383.0 221:868.0 222:561.0 223:12.0 232:4.0 233:9.0 252:6.0 258:3.0 263:6.0 270:4.0 271:17.0 273:14.0 275:620.0 276:137.0 277:59.0 279:4.0 287:2.0 290:28.0 292:19.0 293:41.0 299:15.0 309:6.0 324:14.0 346:2.0 351:24.0 357:1.0 361:43.0 369:24.0 379:49.0 402:1.0 411:21.0 429:9.0 445:10.0 448:2.0 450:13.0 461:5.0 463:4.0 465:8.0 486:8.0 439498 C01419 ZUKPVRWZDMRIEO-VKHMYHEASA-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 cyanoalanine 404807 141 107144 86:1241.0 88:94.0 89:166.0 90:394.0 91:1170.0 94:55.0 95:85.0 96:6.0 97:265.0 98:1353.0 99:179.0 100:4140.0 101:369.0 102:641.0 103:2034.0 104:258.0 106:65.0 107:4456.0 108:489.0 109:498.0 110:1469.0 111:245.0 112:325.0 113:38.0 114:1063.0 115:472.0 116:337.0 118:1446.0 119:282.0 120:39.0 122:52.0 125:199.0 126:273.0 128:1168.0 129:240.0 130:2245.0 132:421.0 133:293.0 134:1843.0 136:161.0 138:37.0 139:94.0 140:190.0 141:35083.0 142:4359.0 143:1752.0 144:350.0 145:115.0 146:574.0 147:7448.0 148:328.0 149:388.0 153:200.0 155:71.0 156:11.0 157:136.0 158:51.0 159:34.0 161:617.0 162:136.0 164:35.0 167:40.0 169:5.0 172:140.0 174:254.0 175:345.0 177:95.0 178:2.0 182:1.0 184:285.0 186:305.0 187:16.0 188:8.0 191:93.0 198:42.0 199:375.0 201:2.0 202:2355.0 203:437.0 204:92.0 206:69.0 207:12.0 210:83.0 213:2.0 214:1.0 215:1260.0 216:283.0 217:62.0 218:428.0 225:10.0 227:15.0 228:239.0 230:2.0 232:16.0 233:27.0 237:4.0 243:745.0 244:179.0 245:47.0 247:26.0 256:19.0 268:13.0 276:8.0 279:5.0 281:16.0 282:32.0 286:2.0 291:2.0 292:11.0 293:2.0 299:62.0 303:12.0 308:48.0 310:4.0 317:16.0 324:21.0 326:7.0 330:1.0 334:114.0 335:46.0 337:4.0 341:4.0 346:16.0 350:13.0 368:4.0 378:3.0 379:2.0 381:15.0 387:6.0 393:2.0 397:34.0 400:19.0 401:2.0 403:27.0 405:21.0 406:8.0 416:12.0 418:5.0 420:30.0 421:2.0 422:13.0 423:29.0 425:36.0 429:8.0 430:3.0 432:17.0 434:20.0 438:2.0 443:8.0 449:15.0 451:8.0 452:35.0 454:20.0 455:4.0 456:1.0 463:20.0 464:9.0 466:21.0 469:33.0 472:2.0 477:8.0 478:4.0 483:6.0 484:6.0 486:15.0 488:16.0 489:22.0 491:32.0 493:11.0 495:22.0 497:29.0 499:9.0 ADGFNXYXROZUOG-VKHMYHEASA-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 citrulline 621404 157 1712 85:138.0 86:318.0 89:143.0 90:82.0 91:114.0 92:81.0 95:62.0 97:103.0 98:473.0 99:700.0 100:1254.0 101:216.0 102:109.0 103:52.0 104:50.0 107:195.0 108:36.0 109:94.0 110:101.0 111:43.0 113:64.0 114:128.0 115:311.0 116:35.0 117:38.0 118:54.0 120:48.0 122:24.0 124:39.0 126:87.0 127:262.0 128:173.0 129:140.0 130:668.0 132:139.0 133:229.0 134:91.0 138:26.0 140:306.0 141:1077.0 142:2134.0 143:284.0 144:260.0 146:40.0 148:41.0 154:101.0 155:180.0 156:166.0 157:5040.0 158:728.0 159:259.0 160:31.0 161:5.0 166:124.0 168:45.0 169:63.0 170:68.0 171:389.0 172:369.0 173:104.0 178:23.0 183:59.0 185:5.0 187:198.0 188:55.0 193:561.0 199:41.0 205:66.0 208:143.0 215:8.0 216:163.0 218:204.0 220:99.0 231:23.0 240:17.0 241:1.0 244:154.0 245:45.0 250:177.0 254:65.0 255:17.0 256:1415.0 257:323.0 258:102.0 264:8.0 270:294.0 271:29.0 273:80.0 280:53.0 305:1.0 311:24.0 313:15.0 320:6.0 332:11.0 347:3.0 352:9.0 354:17.0 358:25.0 372:15.0 375:16.0 387:43.0 401:34.0 449:23.0 451:16.0 462:17.0 484:2.0 9750 C00327 RHGKLRLOHDJJDR-BYPYZUCNSA-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 851223 367 104393 85:1497.0 86:566.0 87:363.0 88:24.0 89:581.0 90:161.0 91:714.0 93:1800.0 94:895.0 95:4892.0 96:6094.0 97:3226.0 98:3494.0 99:1252.0 100:20.0 101:221.0 104:109.0 105:816.0 107:942.0 108:504.0 109:2079.0 110:1772.0 111:1531.0 112:793.0 113:217.0 115:162.0 116:1877.0 117:17386.0 118:2027.0 119:1161.0 120:112.0 121:820.0 122:284.0 123:1359.0 124:688.0 125:544.0 126:29.0 127:112.0 129:16428.0 130:2228.0 131:2884.0 132:3945.0 133:1966.0 134:139.0 135:673.0 136:182.0 137:820.0 138:668.0 139:370.0 140:24.0 141:52.0 142:178.0 143:1114.0 144:205.0 145:5112.0 146:752.0 149:260.0 150:174.0 151:401.0 152:743.0 153:107.0 154:83.0 156:153.0 157:510.0 159:299.0 161:248.0 163:22.0 164:33.0 165:169.0 166:392.0 169:87.0 170:143.0 171:707.0 172:368.0 173:261.0 174:12.0 175:90.0 176:85.0 177:79.0 178:15.0 179:136.0 180:23.0 183:28.0 185:1233.0 187:82.0 188:143.0 189:109.0 190:90.0 191:72.0 195:80.0 197:119.0 198:29.0 199:1073.0 200:149.0 201:49.0 202:83.0 207:100.0 208:272.0 210:64.0 211:27.0 213:163.0 214:96.0 216:38.0 217:154.0 221:270.0 223:105.0 226:20.0 227:157.0 228:23.0 229:93.0 231:63.0 235:88.0 236:69.0 241:148.0 246:46.0 248:71.0 249:167.0 250:292.0 251:189.0 254:17.0 255:161.0 256:54.0 258:36.0 259:62.0 261:48.0 263:130.0 264:46.0 265:39.0 267:95.0 269:197.0 270:47.0 271:33.0 274:43.0 275:40.0 277:9.0 278:51.0 282:40.0 283:149.0 284:57.0 285:75.0 286:15.0 287:57.0 292:510.0 293:246.0 294:11.0 295:54.0 296:51.0 300:7.0 307:18.0 308:7.0 309:41.0 310:53.0 312:53.0 314:31.0 316:28.0 318:24.0 319:40.0 320:17.0 322:66.0 323:30.0 324:64.0 326:54.0 327:48.0 328:22.0 338:54.0 339:75.0 340:53.0 346:27.0 347:8.0 348:24.0 349:17.0 350:40.0 351:52.0 356:58.0 360:26.0 365:44.0 366:187.0 367:2166.0 368:1446.0 371:66.0 374:14.0 375:28.0 379:31.0 380:32.0 381:7.0 382:159.0 383:51.0 385:14.0 387:49.0 389:42.0 394:21.0 395:30.0 396:20.0 402:27.0 403:20.0 405:26.0 406:24.0 407:24.0 408:13.0 413:12.0 414:12.0 415:30.0 416:25.0 423:42.0 426:15.0 428:19.0 432:26.0 437:27.0 442:38.0 444:16.0 446:36.0 448:44.0 450:18.0 458:38.0 459:17.0 461:39.0 462:13.0 465:22.0 466:19.0 467:41.0 469:27.0 470:32.0 471:33.0 473:29.0 475:20.0 478:20.0 482:19.0 483:8.0 484:18.0 487:30.0 488:32.0 492:6.0 5282768 C16526 BITHHVVYSMSWAG-KTKRTIGZSA-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 cerotinic acid 1033286 145 17982 85:1295.0 86:158.0 88:1.0 89:242.0 91:67.0 93:95.0 95:1309.0 96:191.0 97:1943.0 98:1236.0 99:444.0 101:240.0 102:74.0 104:114.0 105:273.0 106:1.0 108:119.0 109:514.0 111:676.0 112:371.0 113:1.0 114:1.0 115:99.0 116:520.0 117:19706.0 118:1850.0 119:625.0 120:16.0 121:455.0 122:38.0 123:291.0 124:92.0 125:288.0 129:8151.0 130:948.0 131:2365.0 132:8532.0 133:1938.0 134:337.0 135:577.0 136:86.0 137:241.0 140:82.0 142:67.0 143:1023.0 144:297.0 145:7017.0 146:912.0 148:5.0 149:2.0 150:8.0 151:1.0 153:31.0 154:24.0 155:57.0 156:72.0 157:76.0 159:576.0 160:16.0 161:258.0 162:139.0 163:183.0 164:68.0 165:159.0 167:34.0 169:14.0 171:274.0 172:35.0 173:50.0 174:93.0 175:96.0 177:40.0 179:270.0 180:55.0 181:18.0 182:69.0 183:110.0 184:38.0 185:671.0 186:59.0 187:484.0 188:181.0 189:144.0 190:183.0 192:217.0 193:1193.0 194:444.0 195:330.0 196:168.0 197:169.0 199:48.0 201:1388.0 202:244.0 203:89.0 204:61.0 205:229.0 206:199.0 207:998.0 208:332.0 209:640.0 210:187.0 211:26.0 212:19.0 213:158.0 215:228.0 216:22.0 217:36.0 218:171.0 219:28.0 221:128.0 222:253.0 224:74.0 225:9.0 226:58.0 227:200.0 228:7.0 229:141.0 230:128.0 231:93.0 232:14.0 233:51.0 234:36.0 235:122.0 236:20.0 237:179.0 239:157.0 241:256.0 242:48.0 243:160.0 246:58.0 247:8.0 249:59.0 250:69.0 251:155.0 252:91.0 253:241.0 254:151.0 255:255.0 256:10.0 257:179.0 258:29.0 260:14.0 261:12.0 263:88.0 265:60.0 266:27.0 267:218.0 268:46.0 269:150.0 270:81.0 271:18.0 272:29.0 273:22.0 274:36.0 275:41.0 276:13.0 277:5.0 279:94.0 280:278.0 281:960.0 282:589.0 283:488.0 284:136.0 285:56.0 286:17.0 290:16.0 291:70.0 292:39.0 293:73.0 294:72.0 295:321.0 296:128.0 297:504.0 298:115.0 299:119.0 300:39.0 303:15.0 304:5.0 305:114.0 307:20.0 308:37.0 309:71.0 310:109.0 311:155.0 312:111.0 313:176.0 314:49.0 315:53.0 316:11.0 317:11.0 319:12.0 320:35.0 321:14.0 323:44.0 324:45.0 325:251.0 326:211.0 327:617.0 328:323.0 329:232.0 330:33.0 331:11.0 334:30.0 336:2.0 337:19.0 338:8.0 339:57.0 340:88.0 341:366.0 342:220.0 343:347.0 344:83.0 345:33.0 346:21.0 347:71.0 348:30.0 352:8.0 354:17.0 355:287.0 356:205.0 358:58.0 359:25.0 360:6.0 363:3.0 364:1.0 365:26.0 367:55.0 368:34.0 369:113.0 370:43.0 372:7.0 373:14.0 374:3.0 375:60.0 377:24.0 378:1.0 383:124.0 384:26.0 385:141.0 386:33.0 387:173.0 388:74.0 389:74.0 392:20.0 394:9.0 396:39.0 397:32.0 398:18.0 399:140.0 400:100.0 401:136.0 402:130.0 403:118.0 404:14.0 405:26.0 408:43.0 409:69.0 410:40.0 411:37.0 412:35.0 413:28.0 414:22.0 415:38.0 416:276.0 417:166.0 418:30.0 420:36.0 424:19.0 425:79.0 426:128.0 427:56.0 428:11.0 429:121.0 430:56.0 432:3.0 433:8.0 434:46.0 435:56.0 436:31.0 440:19.0 442:21.0 443:10.0 444:24.0 445:5.0 447:72.0 449:22.0 450:5.0 451:24.0 452:97.0 453:1044.0 454:717.0 455:209.0 456:63.0 459:28.0 460:67.0 461:91.0 462:74.0 463:75.0 465:19.0 468:310.0 469:256.0 470:147.0 471:32.0 472:14.0 473:12.0 474:53.0 475:185.0 476:155.0 477:135.0 478:85.0 480:1.0 481:15.0 482:15.0 486:31.0 489:299.0 490:128.0 491:114.0 492:9.0 493:24.0 499:6.0 10469 XMHIUKTWLZUKEX-UHFFFAOYSA-N cellobiose 943858 160 16601 85:424.0 86:76.0 87:169.0 88:161.0 89:4008.0 90:391.0 91:438.0 92:82.0 95:173.0 96:344.0 97:791.0 98:171.0 99:410.0 100:998.0 101:1517.0 102:989.0 103:10221.0 104:1108.0 105:1717.0 106:161.0 107:163.0 108:20.0 109:431.0 110:194.0 111:328.0 112:17.0 113:564.0 114:484.0 115:793.0 116:616.0 117:7803.0 118:721.0 119:664.0 120:249.0 121:132.0 122:61.0 123:80.0 124:9.0 125:126.0 127:102.0 128:193.0 129:7746.0 130:1079.0 131:2132.0 132:520.0 133:4070.0 134:562.0 135:1076.0 136:11.0 138:135.0 139:86.0 140:6.0 141:327.0 142:276.0 143:2162.0 144:312.0 145:474.0 147:18249.0 148:2835.0 149:1963.0 150:241.0 151:185.0 152:68.0 153:202.0 154:72.0 155:1026.0 156:237.0 157:1538.0 158:413.0 159:270.0 160:3683.0 161:651.0 162:217.0 163:744.0 164:179.0 166:55.0 167:128.0 168:140.0 169:3956.0 170:646.0 171:336.0 172:267.0 173:437.0 174:148.0 175:573.0 176:66.0 177:481.0 178:63.0 179:268.0 180:72.0 181:206.0 182:76.0 183:376.0 184:12.0 185:63.0 186:260.0 187:136.0 188:37.0 189:2103.0 190:462.0 191:989.0 192:261.0 193:987.0 194:327.0 195:100.0 196:191.0 197:112.0 198:130.0 199:242.0 200:99.0 201:292.0 202:18.0 203:701.0 204:15464.0 205:6500.0 206:2052.0 207:2147.0 208:573.0 209:59.0 210:444.0 211:87.0 212:95.0 214:65.0 215:381.0 216:589.0 217:8868.0 218:1886.0 219:997.0 220:223.0 221:692.0 222:40.0 223:145.0 224:54.0 226:44.0 227:182.0 228:77.0 229:683.0 230:318.0 231:1280.0 232:425.0 233:629.0 234:219.0 235:111.0 236:27.0 237:77.0 239:154.0 240:86.0 241:156.0 242:169.0 243:1907.0 244:557.0 245:459.0 246:189.0 247:412.0 248:127.0 249:577.0 250:53.0 251:110.0 252:120.0 253:405.0 254:102.0 255:324.0 256:179.0 257:300.0 258:85.0 259:121.0 260:38.0 261:105.0 262:169.0 263:72.0 264:64.0 265:418.0 266:165.0 267:587.0 268:277.0 269:343.0 270:102.0 271:1766.0 272:354.0 273:189.0 275:52.0 276:129.0 277:71.0 278:21.0 279:57.0 280:32.0 281:643.0 282:23.0 283:171.0 284:19.0 285:22.0 286:39.0 287:53.0 288:31.0 289:174.0 290:37.0 291:184.0 292:80.0 293:69.0 295:165.0 296:58.0 297:88.0 298:13.0 299:13.0 300:348.0 301:69.0 302:87.0 303:50.0 304:203.0 305:413.0 306:109.0 307:124.0 308:40.0 309:55.0 310:25.0 311:98.0 313:88.0 314:54.0 317:225.0 318:93.0 319:1899.0 320:661.0 321:290.0 322:25.0 323:49.0 324:6.0 325:175.0 326:6.0 327:434.0 328:102.0 330:39.0 331:509.0 332:264.0 333:178.0 334:58.0 337:13.0 338:9.0 339:107.0 340:64.0 341:398.0 342:126.0 343:216.0 344:38.0 345:222.0 346:101.0 347:91.0 348:19.0 350:2.0 351:7.0 352:2.0 353:30.0 354:55.0 355:287.0 356:146.0 357:121.0 358:23.0 359:64.0 360:219.0 361:8515.0 362:2693.0 363:1506.0 364:346.0 365:132.0 366:32.0 367:10.0 369:50.0 370:45.0 371:40.0 372:54.0 373:227.0 374:71.0 375:50.0 376:9.0 377:46.0 378:25.0 379:16.0 381:5.0 382:73.0 383:47.0 384:40.0 385:40.0 386:10.0 387:47.0 388:96.0 389:13.0 390:105.0 391:20.0 394:4.0 396:6.0 397:1.0 399:56.0 400:74.0 401:196.0 402:124.0 403:88.0 405:22.0 406:4.0 409:26.0 410:2.0 414:16.0 415:213.0 416:152.0 417:95.0 418:46.0 419:20.0 422:21.0 427:3.0 428:46.0 429:73.0 430:42.0 431:88.0 432:26.0 434:10.0 435:40.0 444:17.0 446:12.0 447:15.0 449:11.0 450:13.0 451:117.0 452:111.0 453:18.0 455:2.0 461:56.0 462:29.0 463:76.0 464:80.0 465:3.0 466:5.0 475:119.0 476:108.0 477:49.0 478:46.0 479:47.0 480:430.0 481:166.0 482:57.0 483:20.0 487:8.0 488:9.0 489:125.0 490:65.0 491:61.0 492:2.0 493:26.0 6255 C01971 GUBGYTABKSRVRQ-QUYVBRFLSA-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 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 beta-glycerolphosphate 574470 243 22021 85:37.0 101:553.0 102:50.0 103:684.0 106:24.0 112:8.0 113:19.0 115:137.0 117:69.0 129:971.0 130:171.0 131:352.0 133:740.0 134:41.0 135:156.0 137:89.0 139:3.0 147:979.0 148:10.0 149:98.0 155:36.0 179:29.0 181:96.0 183:49.0 191:186.0 192:18.0 193:100.0 195:81.0 207:280.0 208:22.0 209:15.0 211:1590.0 212:184.0 213:144.0 217:86.0 218:77.0 225:19.0 227:200.0 228:29.0 234:34.0 243:1830.0 244:286.0 245:123.0 253:10.0 255:4.0 269:15.0 283:15.0 285:128.0 286:32.0 299:1137.0 300:307.0 301:149.0 302:2.0 315:191.0 316:52.0 317:16.0 321:4.0 342:30.0 357:6.0 373:62.0 374:2.0 389:79.0 390:28.0 445:57.0 446:11.0 447:5.0 471:3.0 2526 C02979 DHCLVCXQIBBOPH-UHFFFAOYSA-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 834339 91 6529 85:397.0 86:104.0 87:64.0 89:105.0 90:43.0 91:4416.0 92:1216.0 93:2782.0 94:1158.0 95:941.0 96:496.0 97:213.0 98:69.0 99:155.0 100:26.0 101:139.0 102:52.0 103:160.0 104:234.0 105:1843.0 106:1764.0 107:979.0 108:197.0 109:348.0 110:119.0 111:47.0 112:6.0 113:53.0 114:46.0 115:358.0 116:598.0 117:2905.0 118:489.0 119:1172.0 120:880.0 121:800.0 122:154.0 123:154.0 124:66.0 125:11.0 128:134.0 129:1503.0 130:371.0 131:1159.0 132:501.0 133:1103.0 134:337.0 135:386.0 136:136.0 137:43.0 139:53.0 140:38.0 141:160.0 142:156.0 143:220.0 144:187.0 145:645.0 146:235.0 147:136.0 148:78.0 149:122.0 150:537.0 151:70.0 153:4.0 154:17.0 155:92.0 157:326.0 158:257.0 159:257.0 160:128.0 161:262.0 162:153.0 163:36.0 164:85.0 165:8.0 166:10.0 167:13.0 168:43.0 169:161.0 170:19.0 171:260.0 172:15.0 173:185.0 174:60.0 175:293.0 176:125.0 177:106.0 178:22.0 181:24.0 182:17.0 183:114.0 185:58.0 187:150.0 188:68.0 189:78.0 190:56.0 193:1.0 196:9.0 197:63.0 201:121.0 203:100.0 204:39.0 207:15.0 211:42.0 215:50.0 216:30.0 217:21.0 222:18.0 238:56.0 239:20.0 240:7.0 258:121.0 259:43.0 272:29.0 278:3.0 279:3.0 281:1.0 305:18.0 308:15.0 315:5.0 322:6.0 326:13.0 327:3.0 330:1.0 346:1.0 359:2.0 367:1.0 401:4.0 467:7.0 444899 C00219 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105:5343.0 106:115.0 107:87.0 108:59.0 109:95.0 110:79.0 111:829.0 112:123.0 113:2239.0 114:485.0 115:2683.0 116:4353.0 117:51800.0 118:5071.0 119:3906.0 120:387.0 121:197.0 123:19.0 125:110.0 127:622.0 128:411.0 129:46607.0 130:5654.0 131:13360.0 132:1769.0 133:25763.0 134:3372.0 135:2256.0 136:197.0 137:23.0 139:22.0 140:44.0 141:466.0 142:751.0 143:4168.0 144:564.0 145:1516.0 146:260.0 147:112760.0 148:17968.0 149:11168.0 150:1297.0 151:457.0 152:70.0 153:660.0 154:61.0 155:1577.0 156:279.0 157:6491.0 158:912.0 159:2312.0 160:1891.0 161:1565.0 162:320.0 163:1420.0 164:263.0 165:170.0 167:21.0 168:53.0 169:337.0 170:614.0 171:927.0 172:118.0 173:501.0 174:243.0 175:2640.0 176:455.0 177:1620.0 178:196.0 179:160.0 180:70.0 181:39.0 182:49.0 183:110.0 184:48.0 185:153.0 186:33.0 187:163.0 188:123.0 189:15322.0 190:3329.0 191:9834.0 192:1723.0 193:839.0 194:88.0 195:77.0 197:6.0 199:56.0 200:10.0 201:463.0 202:310.0 203:5361.0 204:16421.0 205:37557.0 206:7923.0 207:4546.0 208:631.0 209:226.0 210:90.0 211:9.0 212:25.0 214:53.0 215:375.0 216:312.0 217:92975.0 218:22601.0 219:9811.0 220:1506.0 221:3554.0 222:843.0 223:515.0 224:56.0 225:33.0 227:50.0 229:1756.0 230:613.0 231:538.0 232:151.0 233:224.0 234:74.0 235:28.0 236:39.0 237:95.0 238:9.0 241:28.0 242:330.0 243:5833.0 244:1327.0 245:784.0 246:218.0 247:227.0 248:92.0 249:74.0 250:42.0 251:41.0 256:27.0 257:51.0 258:8.0 259:31.0 260:152.0 261:52.0 262:62.0 263:149.0 264:28.0 265:155.0 266:63.0 268:86.0 270:8.0 271:2.0 272:51.0 273:65.0 274:6.0 275:23.0 276:74.0 277:4819.0 278:1690.0 279:791.0 280:198.0 282:60.0 284:15.0 289:19.0 290:13.0 291:1908.0 292:665.0 293:346.0 294:28.0 295:16.0 299:5.0 303:50.0 304:35.0 305:732.0 306:1410.0 307:14566.0 308:4227.0 309:2017.0 310:389.0 311:93.0 312:11.0 317:1871.0 318:803.0 319:12154.0 320:3817.0 321:1814.0 322:262.0 323:98.0 324:15.0 327:19.0 329:8.0 331:36.0 332:1686.0 333:579.0 334:234.0 335:41.0 343:5.0 345:40.0 346:9.0 354:18.0 358:5.0 364:21.0 365:19.0 374:9.0 376:4.0 379:4.0 391:20.0 392:5.0 394:50.0 395:298.0 396:138.0 397:89.0 407:86.0 408:22.0 409:57.0 411:23.0 422:197.0 423:167.0 424:28.0 432:9.0 433:10.0 446:3.0 470:6.0 475:5.0 487:16.0 497:11.0 498:1.0 499:11.0 94154 C01904 HEBKCHPVOIAQTA-QWWZWVQMSA-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 574115 260 88142 85:1562.0 86:5.0 87:198.0 97:77.0 98:490.0 99:503.0 100:851.0 101:86.0 102:62.0 107:134.0 110:4.0 111:8.0 112:202.0 113:384.0 114:111.0 115:510.0 116:303.0 128:1242.0 129:1006.0 130:507.0 131:384.0 133:347.0 134:5.0 138:1.0 140:14.0 141:34.0 142:64.0 143:82.0 144:51.0 145:17.0 149:134.0 152:1.0 154:172.0 155:99.0 156:201.0 164:35.0 165:2.0 167:1.0 169:4.0 170:196.0 171:23.0 172:97.0 173:152.0 174:64.0 179:6.0 182:53.0 183:10.0 184:93.0 186:36.0 188:53.0 189:9.0 190:31.0 191:2.0 196:3.0 198:19.0 202:2.0 203:93.0 204:19.0 205:23.0 207:51.0 215:16.0 216:28.0 217:1432.0 218:380.0 219:138.0 220:41.0 227:10.0 228:55.0 229:29.0 230:9.0 234:3.0 237:23.0 238:6.0 239:5.0 244:420.0 245:127.0 246:12.0 248:10.0 252:13.0 254:36.0 256:1.0 259:10.0 260:1372.0 261:345.0 262:133.0 264:22.0 266:4.0 272:75.0 273:35.0 274:13.0 279:23.0 284:28.0 286:5.0 288:40.0 289:6.0 290:1.0 291:15.0 292:17.0 298:24.0 299:6.0 302:15.0 308:6.0 309:18.0 310:6.0 316:28.0 318:2.0 319:7.0 322:1.0 323:4.0 324:21.0 326:58.0 330:4.0 334:13.0 335:20.0 336:10.0 337:25.0 345:3.0 350:14.0 353:15.0 355:13.0 356:3.0 362:49.0 363:13.0 364:25.0 372:9.0 373:4.0 375:5.0 377:10.0 378:24.0 382:10.0 390:15.0 393:6.0 400:23.0 402:4.0 403:11.0 405:19.0 409:12.0 411:2.0 412:8.0 414:2.0 417:13.0 422:20.0 423:6.0 424:1.0 427:5.0 430:6.0 437:19.0 441:3.0 446:4.0 452:19.0 454:6.0 458:6.0 460:13.0 463:4.0 464:11.0 466:5.0 467:2.0 468:8.0 469:8.0 470:4.0 471:5.0 474:10.0 475:5.0 482:2.0 484:17.0 486:30.0 487:17.0 490:4.0 491:19.0 492:1.0 494:2.0 495:6.0 497:9.0 92136 C00956 OYIFNHCXNCRBQI-BYPYZUCNSA-N allantoic acid 726050 259 117021 85:9202.0 86:13527.0 87:6721.0 88:2646.0 89:3219.0 90:881.0 91:267.0 92:306.0 93:763.0 94:240.0 95:279.0 96:330.0 97:473.0 98:1578.0 99:17000.0 100:119531.0 101:43572.0 102:14466.0 103:2967.0 104:591.0 105:379.0 106:147.0 107:115.0 108:53.0 109:92.0 110:262.0 111:598.0 112:367.0 113:1495.0 114:2528.0 115:12227.0 116:26372.0 117:15426.0 118:2713.0 119:1020.0 120:394.0 121:150.0 124:100.0 125:271.0 126:703.0 127:3756.0 128:2169.0 129:13432.0 130:8899.0 131:9186.0 132:13342.0 133:6934.0 134:1708.0 135:470.0 136:124.0 137:83.0 139:323.0 140:198.0 141:1173.0 142:1873.0 143:4610.0 144:2788.0 145:1222.0 146:2306.0 147:34156.0 148:6387.0 149:3484.0 150:386.0 151:152.0 154:320.0 155:1304.0 156:654.0 157:6297.0 158:3963.0 159:3181.0 160:1313.0 161:515.0 162:167.0 164:88.0 167:62.0 168:594.0 169:827.0 170:946.0 171:7863.0 172:7214.0 173:18071.0 174:11157.0 175:4765.0 176:1291.0 177:342.0 178:90.0 182:184.0 183:143.0 184:500.0 185:1166.0 186:2949.0 187:3609.0 188:6037.0 189:53945.0 190:9682.0 191:4136.0 192:461.0 196:54.0 197:155.0 198:897.0 199:989.0 200:3080.0 201:2189.0 202:893.0 203:612.0 204:282.0 205:225.0 208:79.0 209:59.0 210:42.0 211:117.0 212:102.0 213:213.0 214:708.0 215:1391.0 216:1525.0 217:273.0 225:100.0 226:153.0 227:339.0 228:1848.0 229:933.0 230:905.0 231:766.0 232:251.0 233:99.0 238:49.0 241:392.0 242:1967.0 243:8930.0 244:3165.0 245:1204.0 246:267.0 254:71.0 257:776.0 258:2709.0 259:66275.0 260:14644.0 261:6018.0 262:832.0 263:174.0 267:50.0 268:69.0 269:170.0 270:302.0 271:885.0 272:204.0 284:246.0 285:1341.0 286:416.0 287:204.0 306:23.0 311:24.0 316:35.0 318:81.0 327:165.0 329:202.0 330:359.0 331:654.0 332:242.0 333:103.0 334:46.0 335:30.0 340:13.0 341:67.0 342:64.0 357:580.0 358:513.0 359:5884.0 360:1945.0 361:819.0 362:214.0 363:58.0 367:19.0 373:163.0 374:3390.0 375:1307.0 376:562.0 377:150.0 378:37.0 381:24.0 406:17.0 408:17.0 417:18.0 418:29.0 441:13.0 458:24.0 464:11.0 475:14.0 487:11.0 203 C00499 NUCLJNSWZCHRKL-UHFFFAOYSA-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 adipic acid 474435 111 125 85:2037.0 86:2852.0 87:703.0 88:641.0 89:904.0 90:27.0 91:64.0 92:167.0 93:122.0 94:58.0 95:60.0 96:79.0 97:441.0 99:4029.0 100:405.0 101:502.0 102:524.0 105:259.0 107:59.0 108:26.0 109:187.0 110:362.0 111:58622.0 112:3744.0 113:1086.0 114:171.0 115:1351.0 116:2824.0 117:11244.0 118:1055.0 119:703.0 120:50.0 123:10.0 124:19.0 125:208.0 126:57.0 128:229.0 129:9390.0 130:2687.0 131:1989.0 132:910.0 133:3866.0 134:574.0 135:363.0 136:36.0 137:28.0 139:134.0 140:91.0 141:22408.0 142:2976.0 143:1671.0 144:12.0 145:426.0 146:254.0 147:25012.0 148:3888.0 149:5613.0 150:383.0 151:303.0 152:35.0 154:141.0 155:180.0 157:2340.0 158:564.0 159:5456.0 160:659.0 161:232.0 162:24.0 163:64.0 164:48.0 166:40.0 167:18.0 170:81.0 171:29.0 172:8835.0 173:1327.0 174:429.0 175:115.0 177:33.0 181:23.0 183:89.0 184:59.0 185:7436.0 186:765.0 187:338.0 188:18.0 189:114.0 191:28.0 197:13.0 198:23.0 199:48.0 200:825.0 201:305.0 202:94.0 203:216.0 204:1408.0 205:327.0 206:103.0 207:55.0 211:18.0 213:19.0 215:387.0 216:72.0 217:1764.0 218:417.0 219:176.0 220:55.0 222:21.0 225:9.0 226:21.0 228:29.0 229:113.0 230:49.0 231:404.0 232:97.0 234:22.0 235:18.0 236:13.0 237:39.0 240:33.0 242:13.0 243:27.0 245:35.0 246:12.0 247:307.0 248:117.0 249:47.0 250:36.0 251:46.0 252:14.0 253:31.0 254:29.0 255:16.0 259:33.0 261:61.0 262:34.0 263:32.0 264:19.0 272:17.0 273:20.0 274:40.0 275:3283.0 276:745.0 278:61.0 284:31.0 286:15.0 288:16.0 290:49.0 291:28.0 292:40.0 297:26.0 298:39.0 304:22.0 307:23.0 310:16.0 314:31.0 315:21.0 316:32.0 318:37.0 321:28.0 322:22.0 323:26.0 324:33.0 325:17.0 327:23.0 328:36.0 329:33.0 330:27.0 332:22.0 333:26.0 335:32.0 336:29.0 342:11.0 343:15.0 345:14.0 348:24.0 349:20.0 350:32.0 354:29.0 359:37.0 361:17.0 363:13.0 364:26.0 365:35.0 369:24.0 373:26.0 374:22.0 375:13.0 377:43.0 380:30.0 382:15.0 387:26.0 389:23.0 391:38.0 392:15.0 393:42.0 398:31.0 400:17.0 406:24.0 407:18.0 408:33.0 411:29.0 413:39.0 417:38.0 421:20.0 423:28.0 424:17.0 426:34.0 427:20.0 428:20.0 430:18.0 432:15.0 435:15.0 436:12.0 437:36.0 438:25.0 439:30.0 441:14.0 444:42.0 446:28.0 448:19.0 450:25.0 455:27.0 456:32.0 458:27.0 460:28.0 461:19.0 462:27.0 465:14.0 467:38.0 468:29.0 470:25.0 472:17.0 474:10.0 475:20.0 476:36.0 478:18.0 483:35.0 484:30.0 485:36.0 486:15.0 488:31.0 490:28.0 492:37.0 493:26.0 494:18.0 495:44.0 496:28.0 497:23.0 499:33.0 196 C06104 WNLRTRBMVRJNCN-UHFFFAOYSA-N adenosine-5-monophosphate 1041375 315 26719 85:696.0 86:186.0 91:22.0 93:9.0 94:366.0 95:1191.0 97:483.0 98:151.0 99:737.0 101:1386.0 102:66.0 106:322.0 107:85.0 108:1903.0 109:373.0 111:385.0 112:345.0 113:986.0 114:85.0 115:885.0 116:368.0 119:38.0 120:49.0 121:622.0 123:185.0 125:488.0 126:42.0 127:526.0 129:4373.0 130:530.0 131:161.0 133:3619.0 134:404.0 135:4104.0 136:4066.0 137:529.0 138:164.0 139:179.0 140:1369.0 141:702.0 142:982.0 143:863.0 144:59.0 147:6219.0 148:1405.0 149:984.0 150:423.0 151:558.0 153:642.0 154:101.0 158:50.0 159:48.0 160:193.0 162:39.0 164:1615.0 165:562.0 167:201.0 168:62.0 169:24170.0 170:3114.0 171:2369.0 172:212.0 173:249.0 174:161.0 176:179.0 177:183.0 178:96.0 179:106.0 180:123.0 181:756.0 182:138.0 183:428.0 184:305.0 185:60.0 186:385.0 188:36.0 189:61.0 191:123.0 192:936.0 193:490.0 194:161.0 195:814.0 196:176.0 197:404.0 198:73.0 200:31.0 201:130.0 202:55.0 204:533.0 205:258.0 206:806.0 207:367.0 208:1403.0 209:309.0 210:101.0 211:4426.0 212:586.0 213:479.0 214:410.0 215:828.0 216:206.0 217:1332.0 218:335.0 219:94.0 220:95.0 221:2.0 223:17.0 224:7.0 225:877.0 226:100.0 227:975.0 228:46.0 229:90.0 230:5539.0 231:1669.0 232:687.0 233:140.0 234:725.0 235:122.0 236:193.0 237:58.0 238:80.0 240:131.0 241:82.0 242:44.0 243:3154.0 244:706.0 245:312.0 246:17.0 248:266.0 249:54.0 250:755.0 251:136.0 252:80.0 253:374.0 254:125.0 255:77.0 257:111.0 258:2969.0 259:780.0 260:425.0 261:126.0 262:339.0 263:222.0 264:164.0 265:1068.0 266:278.0 267:62.0 268:122.0 269:119.0 270:43.0 271:165.0 272:8.0 275:128.0 276:55.0 277:37.0 278:4.0 279:73.0 281:207.0 282:18.0 283:142.0 284:44.0 285:306.0 286:52.0 287:48.0 288:76.0 290:64.0 291:63.0 292:11.0 294:35.0 295:12.0 297:26.0 298:112.0 299:3521.0 300:1044.0 301:492.0 302:241.0 303:209.0 304:530.0 305:182.0 306:307.0 307:65.0 308:48.0 309:45.0 310:156.0 311:180.0 312:158.0 313:117.0 314:296.0 315:9442.0 316:2613.0 317:1237.0 318:262.0 319:188.0 320:109.0 321:75.0 322:1.0 324:9.0 325:50.0 327:141.0 328:73.0 329:51.0 330:12.0 331:16.0 333:47.0 334:56.0 335:26.0 336:41.0 337:80.0 338:45.0 342:43.0 343:64.0 344:20.0 345:20.0 351:59.0 352:46.0 354:6.0 355:128.0 356:16.0 357:33.0 359:85.0 361:206.0 362:138.0 363:37.0 367:73.0 368:19.0 369:41.0 370:5.0 371:360.0 372:124.0 373:100.0 374:3.0 376:5.0 377:19.0 378:111.0 380:37.0 381:35.0 382:789.0 383:353.0 384:112.0 385:55.0 387:66.0 388:23.0 391:21.0 393:126.0 394:733.0 395:313.0 396:95.0 397:23.0 400:8.0 401:68.0 402:28.0 404:25.0 407:27.0 408:31.0 409:104.0 410:46.0 411:67.0 412:65.0 415:34.0 416:41.0 417:1.0 418:15.0 419:10.0 423:5.0 426:5.0 429:89.0 438:10.0 444:17.0 445:5.0 446:27.0 447:22.0 449:3.0 451:21.0 455:2.0 460:50.0 463:46.0 465:1.0 472:19.0 474:12.0 478:8.0 480:21.0 486:2.0 489:18.0 492:16.0 497:5.0 6083 C00020 UDMBCSSLTHHNCD-KQYNXXCUSA-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 646701 264 16805 85:54.0 86:321.0 89:1488.0 90:133.0 93:347.0 98:87.0 99:756.0 100:1997.0 101:198.0 102:25.0 103:6633.0 104:1287.0 105:1860.0 109:62.0 110:219.0 111:200.0 113:321.0 114:523.0 116:1348.0 117:506.0 121:161.0 122:80.0 123:239.0 128:119.0 129:1675.0 130:525.0 131:379.0 133:1394.0 137:80.0 138:66.0 139:31.0 141:189.0 142:302.0 146:278.0 147:8308.0 149:2849.0 150:76.0 152:58.0 155:355.0 157:2692.0 158:537.0 160:10501.0 161:1722.0 162:330.0 163:474.0 164:149.0 165:406.0 167:187.0 168:172.0 169:444.0 170:63.0 171:74.0 172:1038.0 173:172.0 176:282.0 180:121.0 182:111.0 183:71.0 184:1.0 186:179.0 187:151.0 188:246.0 189:1140.0 190:280.0 191:1102.0 192:956.0 193:19.0 201:229.0 202:188.0 204:3450.0 205:9674.0 206:2014.0 207:311.0 209:151.0 214:64.0 216:173.0 223:107.0 227:49.0 229:1621.0 232:27.0 234:387.0 236:27.0 238:24.0 239:21.0 241:3.0 242:5.0 243:646.0 245:13.0 247:136.0 250:27.0 252:10.0 255:20.0 259:11.0 260:19.0 262:53.0 263:77.0 264:5424.0 265:1131.0 266:455.0 267:160.0 269:60.0 271:293.0 273:4.0 275:34.0 276:91.0 277:70.0 278:144.0 279:815.0 280:257.0 281:115.0 282:2.0 285:3.0 286:25.0 288:5.0 291:164.0 292:192.0 294:9.0 299:3.0 300:112.0 301:2.0 304:22.0 305:18.0 306:67.0 307:1059.0 308:382.0 309:186.0 310:1.0 311:7.0 312:2.0 316:9.0 317:2.0 318:237.0 319:14938.0 320:4022.0 321:1397.0 322:308.0 323:9.0 327:4.0 330:71.0 331:66.0 333:34.0 334:12.0 335:4.0 337:4.0 338:3.0 339:3.0 340:1.0 341:41.0 342:47.0 343:24.0 345:32.0 352:2.0 353:1.0 355:75.0 356:1.0 357:2.0 359:11.0 361:886.0 362:390.0 363:122.0 364:106.0 365:256.0 366:64.0 368:3.0 370:2.0 371:16.0 372:1.0 373:2.0 374:76.0 376:40.0 377:9.0 378:11.0 380:6.0 381:9.0 382:5.0 384:24.0 388:2.0 389:3.0 390:12.0 391:2.0 393:1.0 394:144.0 395:3.0 396:2.0 399:1.0 401:30.0 404:1.0 405:4.0 414:13.0 415:12.0 421:4.0 422:5.0 423:8.0 424:3.0 430:69.0 431:77.0 432:3.0 433:45.0 437:4.0 440:1.0 445:17.0 446:33.0 448:4.0 449:17.0 463:6.0 464:21.0 465:17.0 466:2.0 467:45.0 475:10.0 478:1.0 480:4.0 483:1.0 484:1.0 489:6.0 190 C00147 GFFGJBXGBJISGV-UHFFFAOYSA-N aconitic acid 586815 229 29 85:823.0 86:194.0 87:662.0 88:337.0 89:711.0 90:119.0 91:200.0 93:1018.0 94:224.0 95:1683.0 96:1733.0 97:6038.0 98:1174.0 99:1242.0 100:178.0 101:600.0 102:310.0 103:1548.0 104:242.0 105:655.0 107:259.0 108:172.0 109:241.0 110:546.0 111:911.0 112:674.0 113:694.0 115:1207.0 116:392.0 117:2280.0 118:273.0 119:1093.0 120:174.0 121:326.0 122:39.0 123:487.0 124:76.0 125:294.0 126:191.0 127:456.0 128:263.0 129:304.0 130:82.0 131:2456.0 132:433.0 133:12641.0 134:1547.0 135:1441.0 136:68.0 137:131.0 138:116.0 139:600.0 140:589.0 141:1958.0 142:188.0 143:858.0 144:141.0 145:165.0 146:30.0 147:68394.0 148:11613.0 149:12191.0 150:1479.0 151:543.0 152:95.0 154:177.0 155:698.0 156:491.0 157:1087.0 158:217.0 159:340.0 160:96.0 161:209.0 163:232.0 164:59.0 166:51.0 168:110.0 169:1152.0 170:278.0 171:563.0 172:174.0 173:223.0 174:29.0 175:113.0 176:36.0 177:524.0 178:117.0 179:97.0 180:39.0 182:241.0 183:650.0 184:1346.0 185:635.0 186:162.0 187:140.0 188:22.0 189:104.0 190:60.0 191:337.0 192:70.0 193:152.0 195:168.0 196:85.0 197:103.0 198:55.0 199:337.0 200:173.0 201:311.0 202:135.0 203:90.0 204:99.0 205:87.0 206:80.0 207:390.0 208:123.0 210:36.0 211:12535.0 212:1859.0 213:1080.0 214:289.0 215:5405.0 216:954.0 217:445.0 218:50.0 220:30.0 221:762.0 222:212.0 223:32.0 224:36.0 226:40.0 227:34.0 228:645.0 229:16572.0 230:3226.0 231:1403.0 232:208.0 233:41.0 236:38.0 237:26.0 239:42.0 240:42.0 241:84.0 242:57.0 243:239.0 245:375.0 246:93.0 248:41.0 252:30.0 253:28.0 254:37.0 255:48.0 256:268.0 257:983.0 258:264.0 259:335.0 260:89.0 263:47.0 265:50.0 268:45.0 270:20.0 271:53.0 272:697.0 273:455.0 274:62.0 275:105.0 278:53.0 284:97.0 285:4739.0 286:1085.0 287:966.0 288:254.0 289:118.0 291:52.0 292:28.0 293:30.0 294:29.0 295:47.0 296:28.0 297:35.0 298:27.0 300:778.0 301:231.0 302:136.0 303:364.0 304:149.0 305:28.0 306:58.0 307:36.0 308:19.0 310:41.0 311:38.0 312:52.0 313:29.0 314:22.0 316:32.0 317:53.0 318:44.0 323:34.0 324:22.0 327:39.0 328:51.0 330:85.0 331:69.0 332:44.0 333:92.0 337:36.0 338:51.0 339:31.0 340:34.0 342:33.0 344:59.0 346:533.0 347:88.0 348:80.0 349:54.0 351:45.0 353:45.0 356:24.0 359:39.0 360:23.0 364:32.0 366:23.0 370:12.0 371:29.0 374:261.0 375:3283.0 376:1199.0 377:532.0 378:147.0 379:88.0 380:60.0 381:50.0 383:60.0 386:48.0 391:63.0 392:31.0 394:35.0 397:36.0 398:50.0 399:15.0 400:39.0 402:27.0 403:20.0 404:55.0 405:27.0 408:39.0 410:25.0 414:19.0 415:50.0 416:36.0 417:27.0 419:31.0 420:12.0 422:26.0 425:38.0 426:34.0 427:43.0 429:25.0 430:48.0 431:21.0 432:50.0 433:21.0 434:53.0 435:17.0 437:21.0 438:51.0 439:35.0 440:37.0 443:31.0 444:35.0 445:62.0 446:40.0 448:28.0 451:37.0 452:27.0 453:51.0 455:36.0 456:47.0 458:23.0 459:33.0 460:25.0 462:40.0 463:20.0 465:53.0 467:31.0 468:24.0 469:53.0 471:36.0 472:20.0 473:30.0 474:23.0 475:30.0 476:35.0 477:39.0 481:40.0 482:48.0 485:25.0 487:25.0 489:38.0 490:20.0 491:33.0 493:18.0 494:18.0 497:19.0 499:30.0 500:27.0 643757 C00417 GTZCVFVGUGFEME-IWQZZHSRSA-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 5-methyluridine NIST 875222 259 135779 85:129.0 87:107.0 88:162.0 89:311.0 95:79.0 97:335.0 98:55.0 100:130.0 101:842.0 102:132.0 103:4636.0 104:587.0 105:252.0 108:242.0 109:758.0 110:77.0 111:330.0 113:279.0 115:1265.0 116:401.0 117:966.0 119:96.0 122:22.0 123:25.0 128:122.0 129:1278.0 130:375.0 131:453.0 132:120.0 133:1140.0 134:89.0 135:68.0 136:46.0 137:42.0 141:161.0 142:131.0 143:740.0 144:215.0 145:323.0 146:59.0 147:3941.0 148:532.0 149:487.0 150:24.0 151:93.0 152:1625.0 153:366.0 155:120.0 156:130.0 157:231.0 158:91.0 163:133.0 169:1670.0 170:200.0 171:208.0 173:91.0 174:104.0 175:23.0 177:99.0 189:249.0 190:63.0 191:477.0 192:137.0 194:106.0 201:81.0 202:42.0 215:189.0 216:79.0 217:4597.0 218:1015.0 219:427.0 220:85.0 222:24.0 224:489.0 225:100.0 226:34.0 229:102.0 230:168.0 231:389.0 232:101.0 234:47.0 243:952.0 244:153.0 245:311.0 246:63.0 247:48.0 258:53.0 259:2643.0 260:703.0 261:274.0 262:13.0 266:282.0 268:18.0 278:182.0 282:33.0 289:58.0 290:62.0 291:46.0 293:35.0 294:160.0 295:42.0 300:98.0 301:18.0 322:122.0 323:44.0 349:49.0 352:127.0 364:34.0 408:55.0 409:11.0 424:23.0 425:21.0 439:63.0 499:18.0 500:89.0 445408 DWRXFEITVBNRMK-JXOAFFINSA-N 5-methoxytryptamine 864466 174 284 86:1203.0 87:181.0 88:92.0 90:42.0 92:34.0 95:29.0 100:628.0 101:65.0 102:70.0 105:49.0 110:34.0 112:50.0 115:39.0 117:67.0 118:56.0 121:41.0 124:29.0 130:92.0 131:54.0 132:79.0 135:54.0 150:31.0 155:19.0 158:46.0 159:57.0 172:30.0 174:4979.0 175:869.0 176:366.0 202:87.0 204:33.0 205:32.0 206:13.0 211:21.0 212:12.0 217:34.0 218:39.0 222:50.0 223:29.0 225:17.0 228:24.0 231:36.0 233:36.0 235:29.0 240:7.0 244:38.0 246:20.0 260:95.0 261:44.0 267:15.0 270:27.0 272:50.0 274:24.0 276:36.0 278:15.0 280:17.0 283:31.0 289:34.0 290:113.0 291:28.0 296:43.0 298:23.0 302:42.0 312:38.0 316:31.0 321:30.0 324:32.0 325:60.0 332:26.0 338:33.0 340:19.0 344:30.0 345:47.0 348:48.0 352:31.0 353:35.0 354:20.0 355:65.0 356:13.0 359:32.0 361:66.0 366:25.0 369:53.0 374:38.0 376:22.0 378:53.0 379:20.0 382:25.0 383:25.0 384:20.0 385:41.0 388:19.0 392:13.0 399:22.0 402:23.0 403:53.0 407:44.0 412:30.0 414:29.0 419:40.0 421:63.0 422:43.0 427:48.0 428:38.0 433:19.0 434:39.0 436:29.0 437:34.0 438:32.0 449:77.0 451:20.0 453:17.0 454:36.0 457:28.0 459:33.0 462:28.0 466:19.0 467:28.0 468:34.0 480:20.0 481:21.0 482:35.0 488:44.0 491:37.0 500:34.0 1833 C05659 JTEJPPKMYBDEMY-UHFFFAOYSA-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-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',5-dihydroxy-7-glucosyloxyflavanone 980985 361 134959 85:428.0 87:284.0 88:237.0 89:609.0 91:332.0 92:83.0 95:187.0 97:192.0 99:430.0 100:124.0 101:539.0 102:49.0 103:5813.0 104:608.0 105:449.0 106:90.0 109:523.0 110:47.0 111:289.0 112:65.0 113:313.0 114:100.0 117:2094.0 119:658.0 125:114.0 127:192.0 128:79.0 129:6021.0 130:736.0 131:1454.0 132:343.0 133:2588.0 134:392.0 135:211.0 136:108.0 137:78.0 139:237.0 140:73.0 141:338.0 142:165.0 143:1169.0 144:124.0 145:150.0 146:94.0 147:10979.0 148:1702.0 149:1537.0 150:248.0 151:208.0 152:65.0 153:294.0 154:80.0 155:888.0 157:1035.0 158:120.0 159:267.0 161:228.0 163:358.0 164:116.0 165:146.0 167:107.0 169:4780.0 170:852.0 171:370.0 172:86.0 173:84.0 175:225.0 177:206.0 179:687.0 181:213.0 183:213.0 184:60.0 185:96.0 186:72.0 187:78.0 189:690.0 190:216.0 191:2178.0 192:270.0 193:757.0 194:165.0 195:292.0 196:68.0 197:63.0 198:47.0 200:24.0 201:131.0 202:52.0 203:425.0 205:905.0 206:207.0 207:650.0 211:147.0 213:107.0 214:35.0 215:173.0 216:70.0 217:4555.0 218:1053.0 219:775.0 221:335.0 222:142.0 223:1430.0 224:286.0 225:104.0 227:175.0 228:47.0 229:530.0 230:148.0 231:356.0 232:377.0 233:160.0 234:73.0 235:92.0 236:68.0 237:235.0 238:64.0 239:236.0 240:52.0 241:227.0 242:86.0 243:2005.0 244:469.0 245:552.0 246:136.0 247:134.0 248:50.0 249:436.0 250:319.0 251:235.0 253:339.0 254:174.0 256:79.0 257:205.0 258:48.0 259:210.0 260:67.0 262:63.0 263:281.0 264:56.0 265:394.0 266:156.0 268:79.0 269:69.0 271:1961.0 272:411.0 273:229.0 275:77.0 276:41.0 277:48.0 279:124.0 281:2194.0 282:659.0 283:478.0 284:116.0 285:122.0 289:81.0 291:107.0 292:77.0 293:200.0 294:63.0 295:236.0 296:174.0 300:13.0 301:35.0 304:74.0 305:142.0 306:122.0 308:250.0 309:201.0 310:75.0 311:56.0 312:86.0 313:136.0 315:40.0 317:83.0 318:105.0 319:475.0 320:146.0 321:115.0 322:83.0 323:49.0 325:261.0 326:114.0 327:78.0 328:83.0 329:62.0 330:62.0 331:381.0 332:180.0 333:153.0 334:88.0 335:101.0 336:51.0 337:92.0 338:63.0 340:48.0 341:113.0 342:67.0 343:50.0 344:54.0 346:43.0 348:33.0 349:55.0 350:66.0 352:42.0 353:89.0 354:209.0 355:1436.0 356:766.0 357:328.0 358:139.0 360:178.0 361:4620.0 362:1400.0 363:813.0 364:190.0 365:86.0 366:45.0 371:485.0 372:168.0 373:161.0 374:75.0 378:43.0 380:57.0 381:69.0 385:179.0 386:151.0 388:46.0 390:13.0 391:22.0 393:43.0 394:26.0 395:75.0 396:88.0 399:67.0 401:62.0 403:28.0 405:32.0 407:32.0 408:35.0 409:32.0 411:59.0 413:43.0 414:28.0 416:34.0 417:44.0 418:13.0 419:20.0 421:44.0 422:31.0 423:61.0 424:24.0 425:21.0 426:33.0 427:47.0 428:22.0 430:33.0 431:41.0 432:20.0 433:16.0 434:26.0 435:79.0 436:34.0 437:38.0 438:39.0 439:33.0 440:55.0 441:26.0 442:155.0 443:1310.0 444:729.0 445:399.0 446:176.0 447:90.0 448:47.0 450:443.0 451:264.0 452:138.0 453:71.0 454:56.0 455:36.0 456:67.0 457:106.0 458:687.0 459:417.0 460:242.0 461:124.0 462:74.0 463:73.0 467:34.0 468:15.0 469:52.0 471:69.0 474:17.0 475:44.0 476:52.0 479:22.0 480:30.0 481:39.0 483:37.0 484:34.0 485:97.0 486:57.0 487:109.0 490:60.0 493:26.0 495:20.0 496:16.0 497:34.0 498:34.0 500:42.0 92794 C09099 DLIKSSGEMUFQOK-SFTVRKLSSA-N 3-phosphoglycerate 610734 227 1667 85:3431.0 86:914.0 87:3880.0 88:915.0 89:5026.0 90:691.0 91:1326.0 92:1132.0 93:2666.0 94:226.0 95:1037.0 96:384.0 97:379.0 98:1535.0 99:3192.0 100:1292.0 101:64790.0 102:7687.0 103:9445.0 104:1320.0 105:3744.0 106:1380.0 107:1485.0 108:512.0 109:573.0 110:30.0 111:263.0 112:119.0 113:943.0 114:479.0 115:8290.0 116:19606.0 117:11090.0 118:1967.0 119:6002.0 120:1081.0 121:3497.0 122:403.0 123:1251.0 124:178.0 125:236.0 126:73.0 127:41.0 128:291.0 129:3967.0 130:558.0 131:12951.0 132:2494.0 133:54262.0 134:7576.0 135:16069.0 136:1794.0 137:5544.0 138:687.0 139:701.0 140:123.0 141:230.0 142:538.0 143:24022.0 144:3549.0 145:3505.0 146:471.0 147:146921.0 148:23210.0 149:14851.0 150:1545.0 151:5411.0 152:651.0 153:1612.0 154:389.0 155:421.0 156:516.0 157:411.0 158:116.0 159:668.0 160:122.0 161:1066.0 162:176.0 163:1771.0 164:307.0 165:1867.0 166:382.0 167:1721.0 168:341.0 169:377.0 170:476.0 171:370.0 172:134.0 173:407.0 174:160.0 175:943.0 176:281.0 177:1666.0 178:406.0 179:2193.0 180:473.0 181:8252.0 182:1278.0 183:3628.0 184:506.0 185:509.0 186:32.0 187:153.0 188:122.0 189:11544.0 190:2388.0 191:9366.0 192:2062.0 193:10222.0 194:1993.0 195:9106.0 196:1768.0 197:3451.0 198:897.0 199:566.0 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301:12522.0 302:2472.0 303:698.0 304:113.0 305:166.0 306:102.0 307:244.0 308:129.0 309:164.0 310:92.0 311:215.0 312:146.0 313:1205.0 314:1002.0 315:28977.0 316:7722.0 317:5227.0 318:1037.0 319:461.0 320:92.0 321:88.0 322:21.0 323:39.0 324:13.0 325:35.0 327:679.0 328:1170.0 329:511.0 330:209.0 331:49.0 332:39.0 333:47.0 334:45.0 335:17.0 336:42.0 337:40.0 338:4.0 339:6.0 340:111.0 341:7475.0 342:2619.0 343:1349.0 344:347.0 345:92.0 346:45.0 347:57.0 348:55.0 349:92.0 350:77.0 351:112.0 352:53.0 353:79.0 354:16.0 355:159.0 356:1163.0 357:45421.0 358:13394.0 359:6958.0 360:1429.0 361:514.0 362:38.0 363:70.0 364:35.0 365:33.0 366:24.0 368:26.0 369:1531.0 370:419.0 371:772.0 372:310.0 373:1150.0 374:470.0 375:244.0 376:94.0 377:44.0 378:97.0 379:40.0 380:31.0 381:48.0 382:16.0 383:75.0 384:171.0 385:121.0 386:1147.0 387:20424.0 388:7548.0 389:6077.0 390:1689.0 391:758.0 392:115.0 393:110.0 394:85.0 395:43.0 396:27.0 399:20.0 401:26.0 404:43.0 406:15.0 407:2.0 408:2.0 409:61.0 410:33.0 411:50.0 412:29.0 413:38.0 414:58.0 415:1391.0 416:599.0 417:279.0 418:57.0 419:17.0 424:26.0 425:44.0 426:41.0 427:47.0 428:20.0 429:68.0 430:69.0 431:1629.0 432:592.0 433:288.0 434:37.0 441:6.0 443:8.0 444:81.0 445:20.0 447:2.0 453:9.0 456:4.0 458:555.0 459:9535.0 460:3690.0 461:2087.0 462:484.0 463:153.0 464:20.0 475:3.0 477:9.0 481:9.0 485:5.0 491:5.0 496:10.0 499:13.0 724 C00597 OSJPPGNTCRNQQC-UHFFFAOYSA-N 3-hydroxybutyric acid 278829 191 46 85:450.0 87:771.0 88:5166.0 89:671.0 90:145.0 94:224.0 95:75.0 97:109.0 98:70.0 99:1234.0 101:2196.0 102:582.0 103:2032.0 105:352.0 109:157.0 113:55.0 115:2782.0 116:646.0 117:17448.0 118:1693.0 119:885.0 129:133.0 130:3251.0 131:2461.0 132:429.0 133:4316.0 134:935.0 135:236.0 136:26.0 139:19.0 141:18.0 142:263.0 143:1572.0 144:186.0 145:164.0 147:38986.0 148:6470.0 149:3551.0 150:327.0 151:91.0 157:79.0 158:121.0 159:51.0 161:46.0 162:28.0 163:78.0 167:15.0 173:27.0 175:66.0 176:15.0 177:926.0 178:175.0 179:84.0 182:29.0 185:19.0 189:691.0 190:166.0 191:7197.0 192:1064.0 193:399.0 194:65.0 195:26.0 196:20.0 197:18.0 198:17.0 199:42.0 203:31.0 204:421.0 205:179.0 206:57.0 209:49.0 210:17.0 213:20.0 214:14.0 216:36.0 217:168.0 218:245.0 219:77.0 220:52.0 221:26.0 224:24.0 225:13.0 228:17.0 231:54.0 233:2391.0 234:505.0 235:151.0 236:32.0 244:14.0 247:40.0 248:25.0 249:28.0 258:17.0 276:15.0 278:17.0 282:36.0 283:16.0 285:22.0 287:22.0 290:24.0 291:26.0 295:19.0 296:19.0 298:19.0 307:17.0 309:21.0 315:12.0 316:16.0 317:16.0 330:30.0 335:20.0 345:16.0 348:20.0 368:13.0 370:20.0 376:20.0 378:16.0 381:13.0 395:16.0 398:16.0 402:13.0 405:29.0 408:22.0 411:18.0 428:16.0 433:13.0 436:37.0 437:16.0 438:32.0 439:13.0 440:13.0 442:12.0 445:14.0 448:14.0 449:13.0 452:24.0 453:16.0 454:13.0 455:23.0 456:21.0 457:18.0 458:22.0 459:27.0 461:17.0 466:19.0 467:23.0 469:31.0 478:22.0 481:21.0 483:31.0 484:16.0 490:23.0 491:25.0 492:31.0 494:25.0 496:21.0 498:13.0 500:22.0 92135 C01089 WHBMMWSBFZVSSR-GSVOUGTGSA-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 3,6-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 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94:99.0 95:941.0 96:63.0 97:733.0 98:502.0 99:592.0 100:60.0 101:2348.0 102:302.0 103:7151.0 104:680.0 105:645.0 107:102.0 109:408.0 111:290.0 112:75.0 113:755.0 115:765.0 116:501.0 117:1096.0 118:156.0 119:207.0 123:127.0 125:88.0 127:131.0 128:189.0 129:12972.0 130:1803.0 131:2768.0 132:385.0 133:1642.0 134:217.0 135:186.0 137:85.0 139:19.0 143:108.0 145:474.0 146:204.0 147:7648.0 148:1225.0 149:1173.0 150:133.0 151:73.0 159:196.0 160:26.0 161:43.0 162:41.0 163:508.0 164:87.0 165:50.0 173:110.0 174:175.0 175:227.0 177:209.0 179:23.0 185:65.0 188:20.0 189:108.0 191:1803.0 192:340.0 194:31.0 201:119.0 202:39.0 203:2064.0 204:417.0 205:200.0 206:21.0 213:55.0 217:1104.0 218:3952.0 219:901.0 220:246.0 221:159.0 239:235.0 240:28.0 244:19.0 257:48.0 266:28.0 312:20.0 313:564.0 314:155.0 315:34.0 327:24.0 342:17.0 360:15.0 370:15.0 401:22.0 402:14.0 403:45.0 420:21.0 123409 BBNYCLAREVXOSG-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 99:217.0 101:1656.0 102:154.0 103:14217.0 104:1223.0 105:902.0 107:335.0 108:145.0 109:395.0 110:153.0 111:102.0 112:25.0 113:248.0 114:23.0 115:284.0 116:221.0 117:652.0 119:259.0 120:34.0 121:300.0 122:28.0 123:125.0 124:65.0 125:21.0 128:32.0 129:8919.0 130:1155.0 131:1582.0 132:109.0 133:1180.0 134:82.0 135:308.0 136:101.0 137:66.0 138:42.0 141:9.0 143:150.0 144:28.0 145:197.0 146:107.0 147:4502.0 148:866.0 149:642.0 150:101.0 151:59.0 157:56.0 159:111.0 161:30.0 163:305.0 164:82.0 166:22.0 167:21.0 169:17.0 171:88.0 172:29.0 173:49.0 174:36.0 175:226.0 176:47.0 177:151.0 178:61.0 188:32.0 189:151.0 190:22.0 191:500.0 192:29.0 194:22.0 201:220.0 202:33.0 203:711.0 204:235.0 205:92.0 208:52.0 213:17.0 215:58.0 217:521.0 218:939.0 219:486.0 220:174.0 221:28.0 222:25.0 225:21.0 237:32.0 241:19.0 244:47.0 246:28.0 255:18.0 261:24.0 262:71.0 263:43.0 264:29.0 265:12.0 270:19.0 271:7.0 276:15.0 280:14.0 281:57.0 309:20.0 311:18.0 322:12.0 326:16.0 336:12.0 337:99.0 338:34.0 341:28.0 351:16.0 367:42.0 370:14.0 387:23.0 397:19.0 408:176.0 409:75.0 410:12.0 412:25.0 413:19.0 427:27.0 429:17.0 430:24.0 447:16.0 469:18.0 471:26.0 474:15.0 477:18.0 481:17.0 483:34.0 484:40.0 485:15.0 486:17.0 500:23.0 5319879 UPWGQKDVAURUGE-KTKRTIGZSA-N 2-ketobutyric acid 225358 89 305 85:1687.0 86:198.0 87:79.0 88:735.0 89:45116.0 90:2083.0 91:1168.0 92:72.0 93:51.0 101:76.0 105:1606.0 106:287.0 109:24.0 113:56.0 115:139.0 117:167.0 121:2230.0 122:177.0 123:91.0 128:228.0 130:1346.0 132:146.0 133:35.0 141:29.0 144:19.0 145:343.0 151:14.0 152:16.0 159:2308.0 160:218.0 161:130.0 162:116.0 163:97.0 174:891.0 175:1538.0 176:238.0 177:92.0 178:40.0 180:26.0 189:70.0 191:57.0 210:20.0 214:23.0 218:36.0 221:19.0 226:29.0 238:22.0 251:16.0 255:22.0 256:33.0 258:24.0 267:34.0 275:19.0 285:27.0 297:28.0 348:12.0 354:15.0 357:39.0 360:14.0 364:20.0 365:20.0 383:23.0 384:20.0 388:15.0 393:13.0 395:24.0 401:30.0 402:30.0 407:19.0 412:15.0 413:23.0 415:18.0 417:32.0 423:18.0 430:24.0 431:19.0 439:17.0 443:16.0 446:15.0 448:24.0 449:27.0 457:21.0 465:15.0 468:36.0 470:20.0 480:14.0 489:22.0 490:20.0 499:12.0 58 C00109 TYEYBOSBBBHJIV-UHFFFAOYSA-N 2-ketoadipic acid 331841 100 106429 86:100.0 89:3200.0 90:80.0 91:164.0 96:632.0 97:157.0 98:88.0 99:519.0 100:3977.0 101:130.0 102:35.0 103:128.0 113:15.0 119:659.0 126:23.0 127:1733.0 128:221.0 130:144.0 131:88.0 135:18.0 142:11.0 145:19.0 147:308.0 148:58.0 152:11.0 156:9.0 163:14.0 164:20.0 168:16.0 169:15.0 183:18.0 185:15.0 202:9.0 208:17.0 214:22.0 217:65.0 218:28.0 230:12.0 231:37.0 233:26.0 244:18.0 251:16.0 252:18.0 254:7.0 255:20.0 256:21.0 264:23.0 266:28.0 267:27.0 274:22.0 275:21.0 285:18.0 286:16.0 296:11.0 298:16.0 302:14.0 303:11.0 320:18.0 322:11.0 329:6.0 330:18.0 332:21.0 336:9.0 344:25.0 352:18.0 361:15.0 362:24.0 367:31.0 373:16.0 379:21.0 380:14.0 381:21.0 384:13.0 392:6.0 401:25.0 410:8.0 411:15.0 412:20.0 425:10.0 437:15.0 455:16.0 458:11.0 459:30.0 480:13.0 71 C00322 FGSBNBBHOZHUBO-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-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-deoxypentitol NIST 521785 231 21714 86:46.0 88:28.0 89:367.0 90:3.0 95:6.0 98:2.0 99:11.0 100:23.0 101:430.0 103:1724.0 104:27.0 108:40.0 114:18.0 115:39.0 116:38.0 117:1441.0 118:62.0 119:35.0 129:1593.0 131:604.0 133:684.0 134:7.0 143:75.0 145:46.0 147:2914.0 148:403.0 149:190.0 155:107.0 159:21.0 163:94.0 171:245.0 172:17.0 174:77.0 175:47.0 189:139.0 190:8.0 200:16.0 203:169.0 204:37.0 205:891.0 206:114.0 207:17.0 217:14.0 231:2456.0 232:409.0 233:171.0 244:29.0 431:1.0 461:7.0 481:17.0 249377 ZDAWZDFBPUUDAY-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 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 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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-hexadecanol 679596 299 16713 85:705.0 86:51.0 89:1086.0 90:140.0 91:307.0 97:1910.0 98:76.0 99:149.0 100:37.0 101:703.0 102:99.0 103:1810.0 104:22.0 106:25.0 110:37.0 111:800.0 112:61.0 113:101.0 114:49.0 115:16.0 117:120.0 125:182.0 127:25.0 129:351.0 130:47.0 142:3.0 143:136.0 144:18.0 145:15.0 157:186.0 184:83.0 187:40.0 189:14.0 201:2.0 204:93.0 205:304.0 206:39.0 209:9.0 217:431.0 218:22.0 219:17.0 227:8.0 229:22.0 231:43.0 248:24.0 259:128.0 273:4.0 282:33.0 292:386.0 293:48.0 298:40.0 299:1419.0 300:354.0 301:84.0 305:134.0 306:8.0 319:163.0 320:15.0 321:41.0 331:19.0 332:7.0 333:311.0 334:39.0 335:13.0 345:17.0 349:14.0 359:1.0 360:6.0 382:2.0 407:1.0 423:15.0 433:26.0 449:6.0 476:12.0 482:4.0 2682 C00823 BXWNKGSJHAJOGX-UHFFFAOYSA-N 1,5-anhydroglucitol 632918 191 171285 85:3071.0 86:461.0 87:660.0 88:778.0 89:4239.0 93:66.0 94:369.0 97:1353.0 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