#METABOLOMICS WORKBENCH darren.creek@monash.edu_20170123_193245_mwtab.txt DATATRACK_ID:832 STUDY_ID:ST000539 ANALYSIS_ID:AN000819 PROJECT_ID:PR000315 VERSION 1 CREATED_ON January 24, 2017, 3:06 pm #PROJECT PR:PROJECT_TITLE Metabolomics-based elucidation of active metabolic pathways in erythrocytes and PR:PROJECT_TITLE HSC-derived reticulocytes PR:PROJECT_SUMMARY Human stem cell derived reticulocytes were compared with mature erythrocytes by PR:PROJECT_SUMMARY metabolomics analysis. This dataset is from donor 2 and complements the study PR:PROJECT_SUMMARY logged under DataTrack ID 610. PR:INSTITUTE Monash Institute of Pharmaceutical Sciences, Monash University PR:DEPARTMENT Drug Delivery, Disposition and Dynamics PR:LABORATORY Creek lab PR:LAST_NAME Creek PR:FIRST_NAME Darren PR:ADDRESS 381 Royal Parade, Parkville, Melbourne, VIC3052, Australia PR:EMAIL Darren.Creek@monash.edu PR:PHONE N/A PR:FUNDING_SOURCE NHMRC #STUDY ST:STUDY_TITLE Metabolomics-based elucidation of active metabolic pathways in erythrocytes and ST:STUDY_TITLE HSC-derived reticulocytes (part II) ST:STUDY_TYPE Cell type comparison ST:STUDY_SUMMARY Human stem cell derived reticulocytes were compared with mature erythrocytes by ST:STUDY_SUMMARY metabolomics analysis. ST:INSTITUTE Monash Institute of Pharmaceutical Sciences, Monash University ST:DEPARTMENT Drug Delivery, Disposition and Dynamics ST:LABORATORY Creek lab ST:LAST_NAME Creek ST:FIRST_NAME Darren ST:ADDRESS 381 Royal Parade, Parkville, Melbourne, VIC3052, Australia ST:EMAIL Darren.Creek@monash.edu ST:PHONE N/A ST:NUM_GROUPS 6 ST:TOTAL_SUBJECTS 18 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:CELL_STRAIN_DETAILS Reticulocytes SU:CELL_PRIMARY_IMMORTALIZED Primary SU:CELL_COUNTS 0.5 x 10e8 per sample #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS CP_RBC36_13C_0 CP_RBC36_13C_0_1 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC36_13C_0 CP_RBC36_13C_0_2 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC36_13C_0 CP_RBC36_13C_0_3 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC36_13C_19 CP_RBC36_13C_19_1 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_RBC36_13C_19 CP_RBC36_13C_19_2 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_RBC36_13C_19 CP_RBC36_13C_19_3 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_RBC36_G_0 CP_RBC36_G_0_1 Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC36_G_0 CP_RBC36_G_0_2 Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC36_G_0 CP_RBC36_G_0_3 Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics36_13C_0 CP_Retics36_13C_0_1 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics36_13C_0 CP_Retics36_13C_0_2 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics36_13C_0 CP_Retics36_13C_0_3 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics36_13C_19 CP_Retics36_13C_19_1 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_Retics36_13C_19 CP_Retics36_13C_19_2 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_Retics36_13C_19 CP_Retics36_13C_19_3 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_Retics36_G_0 CP_Retics36_G_0_1 Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics36_G_0 CP_Retics36_G_0_2 Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics36_G_0 CP_Retics36_G_0_3 Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours #COLLECTION CO:COLLECTION_SUMMARY Peripheral blood mononucleated cells were obtained from blood by Percoll density CO:COLLECTION_SUMMARY purification and CD34+ hemopoietic progenitor cells were isolated by magnetic CO:COLLECTION_SUMMARY bead separation according to the manufacturers instructions (Miltenyi Biotec). CO:COLLECTION_SUMMARY CD34+ cells were cultured in a three-stage protocol based on the methods of 2d. CO:COLLECTION_SUMMARY Initially cells were cultured at 37 °C in a humid atmosphere of 5% CO2 at a CO:COLLECTION_SUMMARY density of 1 x 104 cells/mL and then maintained in the range of 2-10 × 105 CO:COLLECTION_SUMMARY cells/mL in IMDM (LifeTech) containing 5% (v/v) AB Serum (Interstate Companies CO:COLLECTION_SUMMARY Laboratories), 10 μg/mL Insulin (Sigma), 3 U/mL heparin (Pfizer), 200 μg/mL CO:COLLECTION_SUMMARY Transferrin (Prospec), 3 U/mL EPO (Eprex). During stage one (days 0-8) this was CO:COLLECTION_SUMMARY supplemented with 10 ng/mL SCF (GenScript) and 1 ng/mL IL-3 (R&D systems); CO:COLLECTION_SUMMARY during stage two (days 8-11) with 10 ng/mL SCF and additional 800 μg/mL CO:COLLECTION_SUMMARY transferrin and stage 3 (days 11-18) with 3 U/mL EPO and additional 800 μg/mL CO:COLLECTION_SUMMARY transferrin. Cultured reticulocytes (cRetics) were filtered at day 18 using a CO:COLLECTION_SUMMARY PALL WBF leukocyte filter. Isogenic control red blood cells (RBCs) were retained CO:COLLECTION_SUMMARY from donor blood, washed in IMDM and stored in saline-adenine-glucose-mannitol CO:COLLECTION_SUMMARY solution (SAG-M) at 4°C prior to use. Before analysis, cells were washed and CO:COLLECTION_SUMMARY cultured overnight in stage 3-supplemented IMDM (as outlined above). CO:SAMPLE_TYPE Cells CO:COLLECTION_METHOD See summary #TREATMENT TR:TREATMENT_SUMMARY None #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolism was quenched by immersion of cultures in an ethanol/dry ice bath to SP:SAMPLEPREP_SUMMARY 0-4 °C. Cells were pelleted by centrifugation (10,000 rpm for 1 min) and washed SP:SAMPLEPREP_SUMMARY in cold PBS (1 mL). Metabolites were extracted from 1 x 108 RBCs and 0.5 x 108 SP:SAMPLEPREP_SUMMARY reticulocytes by addition of 300 µL chloroform/methanol/water (1:3:1 v/v) SP:SAMPLEPREP_SUMMARY containing internal standards (CHAPS, CAPS, PIPES and TRIS; 1 µM) and left for SP:SAMPLEPREP_SUMMARY 30 mins at 4 °C with periodic mixing and sonication. The number of cells used SP:SAMPLEPREP_SUMMARY for RBCs and reticulocytes was based on the mean cell volume of each cell type, SP:SAMPLEPREP_SUMMARY and ensured that the total cell pellet volume was equivalent for each sample, SP:SAMPLEPREP_SUMMARY allowing direct comparison of metabolite concentrations from these samples. SP:SAMPLEPREP_SUMMARY After mixing, cellular debris was removed by centrifugation (16,000 rpm for 10 SP:SAMPLEPREP_SUMMARY mins) and the supernatant was kept at -80 °C prior to analysis. SP:PROCESSING_METHOD Lysis with mixing and sonication at 4°C SP:PROCESSING_STORAGE_CONDITIONS on ice or 4°C SP:EXTRACTION_METHOD chloroform/methanol/water (1:3:1 v/v) SP:EXTRACT_STORAGE -80°C SP:SAMPLE_SPIKING internal standards (CHAPS, CAPS, PIPES and TRIS; all at 1 µM) mixed in SP:SAMPLE_SPIKING extraction solvent SP:CELL_TYPE Human stem cell derived reticulocytes and mature erythrocytes #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Untargeted HILIC method CH:CHROMATOGRAPHY_TYPE HILIC MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap CH:COLUMN_NAME ZIC-pHILIC (Merck Sequant) column CH:FLOW_GRADIENT linear gradient -time, %B as follows: 0min- 80%, 15min- 50%, 18min- 5%, 21min- CH:FLOW_GRADIENT 5%, 24min- 80%, 32min- 80%. CH:FLOW_RATE 300 μL/min CH:COLUMN_TEMPERATURE 25°C CH:SOLVENT_A 20 mM ammonium carbonate in water CH:SOLVENT_B 100% acetonitrile CH:INJECTION_TEMPERATURE 4 C CH:INTERNAL_STANDARD internal standards (CHAPS, CAPS, PIPES and TRIS; all at 1 µM) CH:SAMPLE_INJECTION 10 μL #ANALYSIS AN:ANALYSIS_TYPE MS AN:OPERATOR_NAME Anna Sexton #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:CAPILLARY_TEMPERATURE 300°C MS:CAPILLARY_VOLTAGE -50V MS:FRAGMENTATION_METHOD None MS:SPRAY_VOLTAGE 3.5kV MS:RESOLUTION_SETTING 35000 MS:SCAN_RANGE_MOVERZ 85- 1275 m/z MS:SKIMMER_VOLTAGE -20 V MS:TUBE_LENS_VOLTAGE -70 V #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples CP_RBC36_13C_0_1 CP_RBC36_13C_0_2 CP_RBC36_13C_0_3 CP_RBC36_13C_19_1 CP_RBC36_13C_19_2 CP_RBC36_13C_19_3 CP_RBC36_G_0_1 CP_RBC36_G_0_2 CP_RBC36_G_0_3 CP_Retics36_13C_0_1 CP_Retics36_13C_0_2 CP_Retics36_13C_0_3 CP_Retics36_13C_19_1 CP_Retics36_13C_19_2 CP_Retics36_13C_19_3 CP_Retics36_G_0_1 CP_Retics36_G_0_2 CP_Retics36_G_0_3 Factors Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours 2,3-Bisphospho-D-glycerate 324850 600786 534306 2417475 3065875 2827613 180084 448438 606403 71127 46580 75745 5125625 5177125 4912116 2849856 2439174 3587287 Sucrose 78542 73081 72579 288468 266913 222107 235893 242928 225139 113591 116268 100467 87521 92347 76276 234406 221597 183512 D-Fructose 1,6-bisphosphate 477234 632194 599803 1211485 1307796 1155662 732568 1135955 1143877 143344 129168 132851 1464022 1610519 1401693 2652484 2465198 2703840 3-Phospho-D-glycerate 2497939 2271373 2248459 3534669 3118124 3784346 4242770 3846181 3761298 1675098 1611311 1290152 3545286 3155650 4056563 4522430 4271209 4793723 Phosphoenolpyruvate 1171067 1054724 490156 1726949 1427009 873499 1947442 1498945 756688 617555 585339 237125 1859994 1588258 1055553 2280957 2049613 1083547 UDP-glucose 445609 352316 382164 571503 438739 467427 1893118 1490958 1513710 2477394 2293992 2216757 4109712 3421060 3521997 11790721 10343434 9855224 Benzoate 1045767 1219068 1701657 1421799 1506574 1884058 967130 1114169 1591073 1280853 1407302 1882479 1896570 1908400 2287294 1728319 1922614 1943525 Citrate 24978576 26627374 24076914 32277112 29259286 30024454 24144694 25003308 22271898 42216604 38526824 35785088 60031520 56786728 53848448 57900120 54187044 49767844 Pyruvate 2256101 2317790 2424537 2473780 2602784 2799399 2480210 2359790 2655660 1424096 1459300 1574133 1259078 1271277 1318445 1301180 1282007 1324051 6-Phospho-D-gluconate 687525 680687 571463 778761 637512 640080 624677 610608 546854 572231 509956 449736 1607137 1545349 1465462 2080139 1942614 1819202 D-Ribose 5-phosphate 294164 270378 343555 349513 314703 286653 318953 260183 249692 173853 178013 163648 167437 171216 155659 399595 399165 337140 GDP-mannose 541305 542239 452157 574659 509809 519878 560362 563854 520487 302559 275350 240480 1119523 1094212 1049615 1362719 1239265 1237708 myo-Inositol 983645 915680 996817 991290 995616 1029099 1047270 1030854 1015803 5141358 4668199 5330500 4386950 4351322 4604154 5668673 4820424 5248293 Glutathione 97907040 86141168 71405496 97675312 85577136 76171432 108897288 91338032 81205000 97402272 92726744 76553312 23576034 17309528 12998209 66718548 57838216 47619276 D-Glucose 26816180 24575916 24207024 25629768 26283004 24626092 47900864 44181228 45570180 23122144 20401566 22002008 21306938 19619966 21343920 47143316 41493696 44363424 D-Fructose 41037540 33817724 34421708 44523064 33432542 30607044 45757308 33958280 33423990 5471338 5200975 3885126 6972326 6465105 5841127 6964809 5687430 5101799 Phenylpyruvate 103006 101990 134200 100688 93096 139186 114158 101268 137061 77739 79317 137941 92567 42235 92200 74440 76411 106117 L-Aspartate 93043096 87344552 76575392 94870032 78002504 74364536 85671144 85248736 80977032 177776352 165721728 157829360 183272768 160562032 154045872 190650112 190138784 166940224 Decanoic acid 1432139 1377335 1521781 1411503 1410773 1311995 1427822 1414490 1423921 1591501 1418801 1605413 1932162 1890273 2006485 1817618 1631156 1702546 Oxalate 273495 256961 268579 274845 238233 243598 237817 183807 233271 141085 137188 111732 259666 198830 234415 239118 210940 190903 (R,R)-Tartaric acid 669721 520222 358559 608364 454216 392508 564993 459683 337346 87489 82091 51348 111013 77406 73264 147273 120963 84340 Taurine 4012839 3217079 3094358 3668684 2998988 2942775 3846281 3180189 3297927 786872 835720 741699 597900 652147 591952 743096 638371 615062 Fumarate 1337120 1133673 1068986 1231726 1101822 927856 1124292 1177253 1062178 2714727 2368981 2234817 2570946 2085754 2208664 2482301 2628124 2244473 Phenylacetylglycine 3669574 3130065 3592355 3204268 3089074 3170888 4903021 3732663 4014269 1364825 1378983 1654028 2015532 2003165 2041399 2741216 2390169 1979998 D-Sorbitol 48938196 45788892 43116100 45330464 40668920 39147964 46595484 43762544 42917344 2070435 2060889 2034781 2432193 2254206 2196211 3726123 3496891 3370239 2-Oxoglutarate 6389045 5859301 6249811 5834383 4851012 5787098 7190480 5800841 7421545 2204426 2445665 3510937 2125312 2238053 3305970 2066018 2126783 2979650 Hexadecanoic acid 148460464 124869712 140918608 123264760 118557696 124809264 96829688 89577080 86754928 127659120 126181496 122004632 117601432 111934968 104862792 185419904 184519200 172708608 sn-Glycerol 3-phosphate 897823 671942 611701 850075 475101 591802 909328 766761 665515 8947677 7028381 6210635 10610370 8874863 6708604 13358026 11527133 8394184 UDP-N-acetyl-D-glucosamine 2411751 2059553 1564358 2231944 1539567 1448467 2448385 1350603 1478869 7646954 6595735 5237638 13739678 10029609 9591185 14904921 10541505 9435821 Tetradecanoic acid 6707205 5836921 5417919 5284180 5390456 4722232 4336659 4265494 4067190 5159257 4959947 4135400 6432425 6644971 5775734 7167114 7015511 6265720 D-Gluconic acid 135037840 120858192 109759352 116654360 93745712 100906136 132677344 106168200 108207344 2832500 2790874 2720592 3247753 2602625 2430627 3163682 2873146 2168496 (S)-Malate 6576716 5925962 5962076 5886545 4801254 4792170 6165301 6110189 5605239 46745072 41256752 42989944 56860560 47926680 48301680 61249484 57954032 47331860 [FA (8:0)] octanoic acid 2648728 2626680 2591933 2126448 2223865 2165293 2548615 2345671 2455633 2616603 2901883 3212663 2517995 2515216 2808300 2758647 3373886 3558791 FAD 84015 55721 57841 46333 46315 43865 65814 59980 46147 121217 107485 82048 201910 158363 143782 191873 195913 185852 Phthalate 1212903 1180130 1050075 516826 487805 466786 758961 604442 579357 531107 608683 492674 886380 730556 750705 953632 898143 775104 Orotidine 1092765 787289 725621 694408 687585 588393 1089677 785245 603411 1339593 1468202 1044828 1319398 1302215 1112333 1261015 1888431 1577288 Hexanoic acid 4681498 4444728 4764172 2366931 2518747 2934040 2253176 2485587 2758735 3994192 3822931 4647853 5929618 6443842 6895114 8869648 8474640 9719010 5beta-Cyprinolsulfate 114127 192078 96396 268590 300582 319906 141577 304205 227386 316623 252441 221185 222763 223913 176285 367900 299977 215170 Urate 736656 649979 614704 1483674 1515366 1286648 1134445 814846 670424 27130 28247 128651 0 0 124375 0 0 138668 3-Phospho-D-glyceroyl phosphate 56556 122395 56364 147023 172328 167185 23149 83353 116976 189164 106850 104287 143850 138254 115696 74322 47049 80808 Glycerol 142843 116885 156176 190345 208919 255379 152278 128834 107853 126876 127804 213831 75202 85469 118309 102080 81723 114481 [PR] Tretinoin/All-Trans Retinoic Acid 1136440 1108961 1030321 1820612 1729221 1595000 1246195 1231320 1126958 1795773 1696642 1665146 1090951 1120055 978620 3852178 3799998 3520323 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 1358989 1057651 231133 1466367 1247327 1284778 1835204 333838 1410025 2124354 1966113 1716605 3960049 3381748 2846168 4286982 4435796 3648652 4-(2-Aminophenyl)-2,4-dioxobutanoate 176824 196557 381468 512686 315747 305972 920993 743041 920358 1472854 1189082 1475452 0 0 0 1926857 1919578 1979146 4-Methylpentanal 650665 741382 671467 915905 1092825 1019618 658098 983617 955490 1300180 1441743 1359129 649779 633661 673647 1189166 1279729 1199812 3-Sulfino-L-alanine 128546 116367 46758 170579 129799 103810 118980 90723 98717 171401 150463 126221 768054 602160 621587 299574 304973 247677 3,6,8-Trimethylallantoin 46039 47052 26560 55048 67154 43365 188910 148965 129928 258506 204706 174737 0 0 0 348290 288654 318347 dATP 115652 126496 85561 161000 150162 138232 100469 73638 79960 23474 24859 15528 210483 230770 190456 181901 150349 135982 (S)-1-Pyrroline-5-carboxylate 2064113 2723211 2919870 2929209 3504692 4104603 2062362 3226933 3942069 975539 1541733 1527170 1389606 1967723 1959184 1699051 2884633 2227780 Gentisate aldehyde 51998 46863 78260 62920 51803 99993 54699 63746 79683 65818 33813 75299 88035 69689 105905 95379 44961 102414 2-Formaminobenzoylacetate 64465 52282 52404 68635 58405 74519 160241 119238 142686 187068 172626 238786 38165 21312 45907 328148 305388 301005 D-Sedoheptulose 7-phosphate 515857 517811 488581 641502 578018 577227 3073897 2971961 2979883 742225 648626 658362 1284799 1216860 1203421 4668475 4237051 4161223 N-Acetylneuraminate 456724 328327 320330 519259 402987 366600 593166 475183 427061 3140023 2962922 2581383 4591458 3616343 3285749 4553409 4116690 3461041 D-Glycerate 153938 160429 203477 183688 169793 245029 252255 230426 302959 168470 179913 226478 210942 183660 262138 259118 243072 326055 D-Proline 395478 338638 410643 410649 412804 489666 356029 473765 392006 430537 463647 409917 459547 578881 466545 463546 584742 457910 2-Oxoglutaramate 96556 100602 123960 128298 125410 111812 418037 371864 367686 1273770 1301985 929622 180660 141221 96106 1486306 1429974 1133415 5-Acetamidopentanoate 1279004 1277396 1520279 1569483 1350525 1710631 1535085 1725976 1715735 932648 870027 1092660 1055835 1044790 1225855 1759201 2041810 1889245 [PE (18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine 1425236 1235685 1087446 1597604 1514465 1131460 1672345 1406137 937732 3603112 3166205 2363712 3290708 2848466 2397182 3189058 2839578 1909309 Acetyl-CoA 75584 76161 59570 81237 83273 72720 63448 58588 60016 28266 32675 25057 54954 50292 46521 89440 72965 71595 L-Histidinol phosphate 1857492 1410201 1252347 2012162 1610299 1424836 219211 156136 136637 1435656 1375064 1185618 1778839 1399946 1097820 27103 19076 15714 (S)-2-Aceto-2-hydroxybutanoate 214420 250579 261983 251387 277126 281956 219073 281035 266125 210753 228563 289141 219629 233390 274537 281639 317213 256775 [PS (18:0/22:6)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine 8822405 7555948 6153679 10231644 7734011 6932544 10378149 8727328 7516423 3232587 2919626 2170551 3302064 3211984 2640521 2907560 2432697 2044260 [FA hydroxy(7:1/2:0)] 2,4-dihydroxy-2-heptenedioc acid 176801 141806 136497 196441 159254 141798 165707 137646 154994 0 0 0 0 0 0 0 0 15312 Sulfoacetaldehyde 101057 68941 67105 80532 78561 98613 100530 90145 92369 360466 270305 369968 371615 367242 402518 395940 451828 348336 (R)-2,3-Dihydroxy-3-methylbutanoate 336225 312381 331085 343318 326311 385126 341442 337378 327456 199753 190068 230378 186550 215628 190361 226549 199172 237321 [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid 180988 180213 167364 154999 189083 223762 169218 189454 165224 163367 169779 210730 151868 156108 175123 186116 237059 183087 [FA oxo(4:0)] 11-oxo-5Z,9,12E,14E-prostatetraenoic acid 105578 104098 111193 136876 116040 91782 99563 89076 81569 96787 105760 137434 141674 149998 139692 198007 156840 187100 L-Aspartate 4-semialdehyde 54943 63664 98766 53206 77878 98971 68010 70046 81701 52866 79895 127287 59287 85087 88166 85345 98850 140453 Butanoic acid 185555 206761 207258 146439 275889 206974 171322 274763 228799 178415 230098 313650 335831 305598 379763 295476 247076 344625 (3R)-beta-Leucine 2728974 2641292 2966660 2860106 2496685 3301326 2151012 2712628 3110261 2773156 2707744 2792168 2974415 2385434 2734427 2773785 2633258 2361832 UMP 219155 186850 226416 304028 179998 171401 180673 121701 183927 320502 185964 207229 812770 696577 618035 762768 396405 465277 2-Hydroxybutane-1,2,4-tricarboxylate 132728 129885 140057 147653 135288 132031 109591 113561 116423 225743 265570 211334 320417 298521 293225 318173 335759 241318 ADP 40926696 31285714 32200168 43975140 32908374 30463598 36735784 25561040 25673068 6383654 5620715 5436038 19482474 15413419 15575323 17749632 14235082 14767885 [FA (18:1)] 9Z-octadecenoic acid 9885617 8660467 9526781 10058749 9630529 8792925 7661317 7906600 7559083 8690388 8794694 8441548 10815140 11018013 10515300 12029394 11934179 11228709 (R)-3-Hydroxybutanoate 66575 86774 70743 76970 77412 71624 60273 74813 72423 82731 87900 95595 74298 90837 88286 66443 83433 73511 N-Acetyl-D-glucosamine 71732 76681 75702 83221 82582 59240 74582 87578 82223 116503 116847 114595 120377 129469 108824 120573 86592 91886 Indole-3-acetaldehyde 515423 531983 528093 534357 490364 557265 440532 442261 539181 386404 393370 297602 296650 269521 318135 306758 313372 290505 UDP-glucuronate 136216 122182 114232 138393 110052 125350 118726 95819 109270 239460 213232 211766 983513 839587 842509 959442 844242 722049 2-Hydroxyethanesulfonate 308154 264334 352749 295839 237516 396299 305619 276166 370682 291863 234544 310604 301381 278658 461612 297441 338693 549269 alpha-D-Glucosamine 1-phosphate 173871 196107 164490 192777 173346 167511 173591 178779 162528 79778 74746 59501 61896 63585 58358 81244 74894 68269 Indole-5,6-quinone 33134 28250 29779 32179 30563 28114 31668 33900 29983 38796 41486 35510 114475 66544 74334 46675 36188 35122 XTP 336152 299941 226302 350068 249558 259537 638287 483416 453324 322807 289047 252960 292766 284409 220245 723076 516565 517677 GMP 140681 116960 144921 143257 116986 135325 122808 116838 131576 114277 102926 105896 156253 148578 183547 176421 146297 177394 L-Rhamnose 657736 512713 568302 599161 558648 540108 622895 526861 509138 633587 620025 556846 556334 608741 553819 673020 741690 628318 GDP-L-fucose 267163 258862 240350 256216 245582 237582 238593 237607 220949 109708 107794 106314 193893 196093 171040 201054 218302 187899 (S)-3-Methyl-2-oxopentanoic acid 1499682 1265171 1726184 1365771 1192308 1723513 1555328 1400512 1733690 7040760 6459559 8306239 7262343 6685175 7733265 5900922 5250858 6667797 S-Sulfo-L-cysteine 37718 32301 36503 38449 29756 33257 17012 22632 15323 33379 33098 28056 43486 51640 43186 15492 14113 17238 alpha-D-Glucose 513534 222517 543396 350744 452913 414266 541900 762674 565743 295903 272808 307944 419358 399920 377784 513781 311296 433526 5-Dehydro-4-deoxy-D-glucarate 662267 449528 628782 503242 486037 664878 670924 417524 599667 401315 465563 479113 393980 446135 511810 404082 724669 556846 O-Acetyl-L-homoserine 252337 214647 158365 278366 232000 198853 250988 201838 181263 69029 65610 74901 442325 285155 263920 279735 271912 229100 L-Dehydroascorbate 609713 785247 3539876 529034 784158 3262249 638674 901163 3098332 3275689 2836150 4796975 4732815 4855554 5775648 4270136 3761626 5875530 [FA trihydroxy(18:1)] 9S,12S,13S-trihydroxy-10E-octadecenoic acid 309837 268103 303031 259963 302543 253741 278297 273890 204107 292349 247207 257168 240794 215381 218942 309276 197113 254413 D-Mannose 6-phosphate 63370576 52413948 43142124 58368612 43873484 44022084 59831700 43333708 43072152 2075862 1751451 1553817 3516035 2692649 2469912 5430605 3907462 3354274 D-Glucarate 412467 373519 322942 369650 357045 292746 385311 370924 309636 29289 25724 20141 34443 37994 30635 38423 30836 25120 Progesterone 141802 133096 133818 118633 136771 117772 310089 271781 244108 531566 644363 549488 151976 150173 120601 844562 859056 942018 [FA (18:2)] 9S-hydroperoxy-10E,12Z-octadecadienoic acid 212673 201583 229229 190789 169941 226661 140166 171533 137362 161915 169061 182818 424421 368008 290386 326518 350296 337203 (R)-S-Lactoylglutathione 113155 72353 71325 76943 74720 79372 94966 78841 78355 20805 44041 45439 158227 128589 147954 70937 108247 89884 D-Xylonolactone 21843378 18821168 15901833 17612732 17674682 15323795 22184808 19140934 16842378 21734004 21409572 17060660 20981954 22744688 17949430 24420754 19078874 18473490 (S)-Lactate 4129218 4691529 4667292 4024386 3885573 4155464 4257196 4635476 4500108 6618107 6453405 6800129 6828755 6701613 6587412 6440980 6166072 6978445 [FA (18:2)] 9Z,11E-octadecadienoic acid 250638 200549 163727 196269 165579 186271 251072 187203 198124 74545 55939 54140 83220 86157 57553 66293 64284 71079 Quinate 81347 79421 98329 72137 60194 98528 92384 56881 74806 55424 54335 86857 49719 45900 86595 45777 51181 94876 3-(4-Hydroxyphenyl)pyruvate 151552 108491 138093 123825 110646 115890 115532 92922 106803 87348 71550 76004 75948 61297 72151 80583 87882 81522 alpha-D-Glucosamine 1-phosphate 2 173871 196107 164490 192777 173346 167511 173591 178779 162528 79778 74746 59501 61896 63585 58358 81244 74894 68269 beta-D-Glucose 548026 557650 476565 500963 428813 441976 531948 468993 393743 410658 661299 389885 344804 366304 347149 784389 929792 611016 Ascorbate 9818671 9197857 6996072 8433086 7276319 6826774 5481435 4148675 4336622 2326218 1956653 2013524 5627911 4801916 4167870 5294021 4656585 3606966 D-Mannose 700134 557650 530649 551012 443133 554867 0 557608 577740 0 629614 413202 458335 408010 407371 770629 929792 767308 Homogentisate 96625 89428 109765 104157 74646 76834 89392 85331 83591 0 25176 0 69997 37194 35543 25759 27335 31673 D-Galacturonate 4684649 4804167 3895682 4802975 3446724 3289720 5267185 4035612 4117504 627028 507585 370864 556086 465693 429958 740670 691339 580758 Hydantoin-5-propionate 106930 128984 109552 109060 88914 99080 136835 129545 113641 1397768 1443922 1237889 1355724 1271386 1193751 1545074 1380436 1297377 5-Acetamidopentanoate 2 1279004 1277396 1520279 1569483 1350525 1710631 1535085 1725976 1715735 932648 870027 1092660 1055835 1044790 1225855 1759201 2041810 1889245 [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid 2 180988 180213 167364 154999 189083 223762 169218 189454 165224 163367 169779 210730 151868 156108 175123 186116 237059 183087 2(alpha-D-Mannosyl)-D-glycerate 4136087 3086372 2575206 3329693 2625167 2252978 7174914 5055053 5024030 3417600 3190846 2593765 3391905 3004602 2470163 7211191 6766046 5122385 3-Phosphonopyruvate 257888 247741 259959 218507 190677 228421 231669 207522 219691 293224 293513 312400 623979 720627 711265 536913 596322 632057 Phenol 83853 85935 85994 69283 73277 66340 66192 71118 69479 284937 299802 337000 107126 99015 90443 96885 88885 88669 Tetracosanoic acid 145071 154824 165798 149765 107472 121263 104096 0 52840 372253 330065 291480 540490 463125 546246 459045 426636 364776 [FA (22:4)] 7Z,10Z,13Z,16Z-docosatetraenoic acid 71433 173772 0 69095 129895 0 50488 165286 62744 152801 184465 150512 111980 245009 276648 141794 103584 200036 [FA (20:0)] eicosanoic acid 925725 850432 808299 713154 675931 694764 520296 530043 501707 811465 629017 592064 859262 940184 700585 763096 859015 762613 3-Sulfolactate 192241 158706 88171 140503 124435 85706 85919 88249 66344 232916 238125 158928 343826 293658 228659 331992 302712 221960 Abscisic acid glucose ester 201791 160488 181315 150260 132194 140180 119605 123181 111143 126054 147184 137020 165732 122396 148011 299203 234484 221162 homovanillate 196842 134996 135408 149059 108914 104578 182301 123390 130078 77062 81436 83279 96426 88664 80989 105759 113395 103515 Succinate 657698 548757 632023 471259 386171 554630 501149 464042 572911 1842463 1593229 1735020 2019822 2128614 2010589 2400944 2240365 2467188 N2-Acetyl-L-aminoadipate 32064 30217 30175 46042 40994 40022 32575 34590 37955 145847 62596 127735 127150 76976 114494 171838 135080 143451 Mesaconate 167931 124163 132432 114014 105007 104540 185665 136959 136557 91033 90562 80437 114608 101732 113193 154293 129320 115132 D-Galactose 740386 462062 652702 434556 403818 555952 0 796684 538001 407188 550052 424240 407794 427987 431691 633768 907099 818375 3-Dehydroquinate 79395 59839 54046 52866 46496 42185 76093 58510 52192 62154 65844 59987 79330 39210 79572 98049 79504 72752 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 383959 260284 281882 291438 208522 172177 358306 323240 240762 363560 319426 250405 275135 306452 236696 375932 380497 256127 L-Noradrenaline 119084 81899 57853 63334 59691 64643 67007 58770 52297 52381 43781 35454 61883 52739 58061 59483 61601 54244 D-Alanyl-D-alanine 28827 29843 29435 21184 18414 20436 45886 33160 21524 30377 32167 18423 19087 14680 17328 21388 35894 42573 2-Dehydro-3-deoxy-D-gluconate 4875638 3544513 3247639 2758055 2696832 2365306 5752779 3805869 3269992 505107 545253 389277 454290 445271 393028 463698 828363 675877 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al 488951 498748 414001 298949 318727 304012 427482 435636 376584 191294 191398 197008 99686 81538 78176 433635 388493 362843 N-Acetylmuramate 52261 37952 40298 26405 31536 27545 40685 32818 30959 27159 22741 12999 0 7542 10200 62160 75210 79953 [FA oxo(12:1)] 12-oxo-10E-dodecenoic acid 367579 423170 344979 238744 237316 217393 167744 175074 194224 387652 396881 339310 484949 530239 545575 769880 888984 954779 L-Cysteate 178958 186114 170190 109202 104084 101661 117262 99009 97703 271844 347685 273064 625174 656487 584113 384718 435876 367195 Hydroxypyruvate 580175 634161 624281 327157 298671 389169 528876 542678 685681 396301 362363 520937 595836 512331 648438 970886 777067 277492 2-Oxosuccinamate 27269 0 11734 19425 0 0 79383 58025 53189 198262 174143 152015 19917 0 0 260097 324349 301852 LysoPC(20:3(5Z,8Z,11Z)) 143835 146381 167617 49451 45535 45441 0 0 0 50199 58300 70604 63736 0 78236 0 100841 84073 [FA (22:0)] 13Z-docosenoic acid 130679 79791 115342 0 0 0 79210 60563 90559 103280 188100 127661 139067 227439 227412 139994 137885 117179 Iminoaspartate 0 0 0 0 0 0 126549 102421 52193 255935 292458 287014 0 0 0 268043 289966 396100 Melibiitol 0 0 0 0 0 0 0 0 0 38553 37001 43882 51275 43002 39557 65330 40962 38315 3,4-Dihydroxymandelaldehyde 0 0 0 0 0 0 61525 46648 63398 0 0 0 0 0 0 49402 31640 26779 5,6-Dihydroxyindole-2-carboxylate 0 0 0 0 0 0 0 0 0 0 0 0 957236 793034 662373 182245 106546 102139 Asn-Gly 0 0 0 30542 51974 0 0 0 0 69874 73804 53127 152548 116113 126061 91740 74964 100161 Sulmazole 11690 20243 9836 39838 21469 35429 8517 0 0 0 0 0 89141 89455 85384 24255 26332 27984 [FA (14:0/2:0)] Tetradecanedioic acid 86649 48189 50107 123820 134998 141194 101669 110207 77924 51523 43256 69213 36025 66527 45252 112055 119166 88081 N-Acetyl-L-leucine 222882 234317 306132 646478 539588 449004 210970 235791 214271 300745 259546 326240 308552 415388 345891 570105 514740 627873 2-(sulfomethyl)thiazolidine-4-carboxylate 34783 37396 33908 70756 75986 74682 57710 60785 65649 283577 241692 237362 111218 107207 115310 340932 326947 355495 uridine-5-diphosphate bromoacetol 288139 456092 432218 644180 831296 705280 0 30184 45946 12787 4456 34761 2645133 2764559 2451149 95812 6313 19883 Cantleyine 1211873 1009013 1182705 2308953 1922811 2056484 1032654 880841 911063 981585 919199 1180910 1735183 1460880 1431776 1697716 1560954 1285629 Glu-Cys-Cys 27192 13305 15754 33749 25116 35065 30374 35768 15014 75334 83015 81035 60771 52724 56850 74363 85742 81729 dTDP-3-oxo-4,6-dideoxy-alpha-D-glucose 163795 421943 350432 360620 581921 598978 174900 479499 620829 390846 318607 550821 392033 341782 400430 406527 0 0 Flaccidin B 149195 357911 142296 384163 372356 291807 1335990 1576809 1308533 4535445 5056571 3257212 153215 185173 0 3882577 2539408 1803127 Capryloylglycine 103180 77168 158612 210661 166928 138690 127681 83473 141574 77973 62123 170713 140785 63995 97567 127798 98282 110105 L-Cysteinylglycinedisulfide 0 0 14780 0 0 21760 0 0 21317 0 0 37085 0 0 30717 0 0 33649 Farnesoic acid 569407 481809 549841 771205 751701 718636 112123 248567 332488 939113 813879 629547 731197 804034 787146 813468 722526 821179 12-Hydroxydodecanoic acid 61050 71336 76993 104971 112871 66043 102614 70395 54709 49984 88942 82504 100191 75654 78301 91805 90486 93140 [GP (20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate 100189 111129 128499 167676 147295 130951 119585 112756 104228 126405 95307 115358 210687 235113 188290 147014 152306 116783 2-oxosuberate 29768 25660 29020 52857 23416 30725 50559 35788 56663 26146 29722 24842 30695 28793 25188 39292 59221 33583 perchlorate 78754 140648 77942 71695 185272 106860 192531 224519 234267 163084 130898 113179 264993 374145 265614 222591 194812 224341 ethanedisulfonate 422177 340029 333936 456496 419639 452858 425477 397986 445644 856390 826157 757884 887617 665966 672869 886083 943907 855325 HEPES 428586592 343239968 354553120 501978464 432833216 426000032 435253024 365691904 333297440 922285440 905211008 833156480 891483008 870521408 807937920 968287040 987565824 934866112 L-Erythrulose 309069 329500 333569 364978 331352 470726 368503 384512 435742 210024 289663 181318 200838 190801 193684 199135 169273 228205 2-Ethylhexyl phthalate 6399931 5628288 6160488 7263372 6927703 7302632 6360908 5777591 5678375 5589786 5596313 5179604 5816023 5998770 5621631 7611226 6508282 5366097 L-Hypoglycin 97172 91946 66226 114864 82517 102767 271301 179991 170856 103218 89563 70389 72072 67467 59027 158677 139823 95314 N-Acetyl-D-glucosamine 1,6-bisphosphate 81096 88367 97247 105920 101466 104256 55197 72410 85696 73851 67989 88179 251128 242161 229406 228917 194656 224949 Sulcatone 1498926 1333249 1467320 1672856 1655426 1656522 2228645 2214625 2283009 3677720 3388880 3743308 1905160 1803777 1975081 2316358 2383452 2215634 Met-Gly-Arg 126905 89537 87682 138476 106354 100311 0 105460 88048 61141 72749 51960 69105 59832 62068 84612 79664 53907 PS(19:1(9Z)/22:2(13Z,16Z)) 82825 62507 85745 78735 96238 83078 125921 101706 90500 558084 565142 468104 497366 482388 346187 452201 393820 378973 CAI-1 429680 422342 388157 436835 494233 442333 383139 360208 342325 377162 328815 297056 667059 722945 659185 439365 408754 458418 5-Deoxy-5-aminoshikimic acid 9776 14187 31197 10192 19461 30518 10324 14765 33432 129477 134494 141157 775513 679955 782654 733224 665943 623983 [FA (11:0)] undecanoic acid 336530 310497 320842 345250 367536 331076 295819 286331 307164 348259 337515 334913 523428 544612 550884 370582 427725 387428 N-Glycosyl-L-asparagine 394848 413230 289592 444073 448092 289579 428766 360571 355342 178861 159627 125812 899738 706387 547501 757144 776252 665260 [PS (20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine 153242 187081 225830 171489 213643 221795 133379 148059 149185 254788 247130 226290 225092 191526 209185 129004 115361 156474 Arecoline 138971 110021 120189 151927 108053 131612 125927 142477 153092 133599 130516 158092 117757 151222 123900 186628 147266 162323 [FA methyl(19:0/2:0)] 13-methylnonadecane-1,2-diol 373919 332252 298178 345920 378252 337114 441893 338744 333021 458913 451509 414926 306456 307948 290571 567620 453059 423576 Norepinephrinesulfate 126123 135613 132999 142284 144740 129488 96398 107766 116767 0 4146 5053 12094 13121 11193 12743 16773 14418 Vinylacetylglycine 39257 71253 154466 53697 87505 164607 60678 73704 84150 132690 112893 133115 69154 96017 70977 144939 181929 162227 3,4-dihydroxybenzylamine 4826340 5402164 4931473 5499078 5545239 4753475 5290568 5829051 5719394 5222554 5439511 4967321 3301212 3214861 3335664 4768184 4069678 4283184 Apiole 724770 586989 584636 683076 635012 654924 646395 540720 702181 595470 541242 620852 669248 655315 608006 582800 569908 489359 sodium dodecyl sulfate 11987063 10274653 11176538 12180096 12413019 10147760 8042438 7551642 7257791 15307823 13876563 13364042 239266128 242114368 216822928 11274458 10024982 10232985 Otonecine 207690 317674 290718 212193 328153 299293 93846 171677 216601 322611 229208 309548 375100 430390 422322 0 373731 409615 Ala-Asp-Asp 18046 18329 21695 18925 18517 22160 21587 20075 23980 756877 649621 580666 476757 524211 437985 559559 567124 546576 [FA (13:0/2:0)] Tridecanedioic acid 182403 167596 135129 180233 168338 146400 199731 129973 189224 123248 173422 177113 117625 151831 138182 199018 179535 150159 3-sulfopropanoate 177845 135458 131323 190763 116081 144375 152393 124421 109179 221048 192698 174125 190434 162042 144020 198227 173927 177829 Glycylproline 66556 70564 82635 62500 77186 82483 160979 153255 116000 352109 319624 262757 222150 194120 173541 447734 417635 336486 Laudanosine 189601 179780 142240 209712 180784 124390 0 0 0 0 68021 54958 117604 0 0 0 0 0 (L-Seryl)adenylate 9694107 7828370 7260882 9723279 7969759 7164607 8930694 7396182 6103041 724673 683384 553213 768398 607191 556826 827441 701961 640256 Pentanoate 234034 162529 270555 189023 227759 251307 220542 214829 254708 197681 283668 302882 325046 283046 364176 308315 369739 322147 nonulose 9-phosphate 100529 93338 90303 98059 92628 92798 119121 108462 103358 495048 499162 470227 332159 320328 306965 544143 468799 459009 Glu-Asp-Cys 75300 60109 52153 70717 56857 59112 262249 211844 177300 268092 264479 239250 45526 31419 32255 445245 417139 393280 2-Deoxymugineic acid 82324 57445 65943 80366 57331 67028 41638 34866 37311 17072 20384 20094 27198 12348 10799 27551 22684 0 2,2-Iminodipropanoate 118358 118844 154699 103976 135115 148468 102388 95009 128571 537442 618038 523122 638436 638846 574378 714173 761620 790579 Glu-Leu 127235 106293 117837 129174 103452 114259 138468 105216 86206 167647 157444 136676 183291 176065 149744 157892 181318 181894 Asp-Asp 194560 213247 194598 206060 202370 184196 244968 212784 204600 802216 767023 725187 661265 684218 627745 808100 803933 724201 Ecgonine 493326 448809 379134 437246 395241 419913 438611 389274 404018 117380 105266 121133 118322 121504 117274 140377 111423 93582 CoA-glutathione 26319 23920 24149 25077 17454 26497 20905 19712 14160 0 0 0 105247 91499 102775 32441 29436 32847 4-Methylene-L-glutamate 143745 93988 94618 121256 85022 100179 116301 88007 90608 114827 113778 112764 121159 120824 111086 123761 142946 135374 Aspartyl-L-proline 39626 30375 32756 34504 27112 33032 55404 25207 27586 1340524 1270202 1134906 1143247 944435 829045 1393532 1147083 977622 5D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone 99803 79421 115018 81046 77888 111412 96096 68812 113127 130533 135985 132083 243752 168779 192154 178999 162903 205377 Vanilpyruvicacid 115122 102957 141887 117442 126407 86453 105540 66695 110583 77094 138322 124796 83154 138133 112416 93092 137167 103288 Cardiospermin 101991 80852 108118 84278 72682 109819 104101 76588 121006 20987 17604 88713 0 0 67499 55284 25339 87656 momilactone A 160291 139691 135645 132219 152569 114065 139153 131681 101390 152553 140193 132034 330264 323893 272670 223637 219180 231013 4-Hydroxyhexan-3-one 1031153 1100042 1354901 947990 950564 1285972 875649 957757 1078272 978380 971004 1319194 1284016 1279904 1583345 1498531 1578441 1983771 Arg-Leu-Val-Asn 38922 36504 42029 37262 35328 34604 39932 33533 41081 247224 232629 245447 235407 225652 248332 218811 229025 237170 Phenolsulfonphthalein 81418096 72640976 81758944 71808376 72659616 70043288 79881624 63907424 57978084 51230764 46924124 44161456 44899712 40232176 43524464 50245796 35813308 53389520 [FA (11:1)] 10-undecenoic acid 78075 76539 83177 57955 71577 85136 91025 80007 101829 68422 67471 71965 124789 103729 133078 114029 105306 119208 Glu-Met-Met-His 1311845 980550 898814 1095784 951814 828713 1214840 1133894 918672 1178363 1184500 1058293 269919 270866 241972 817947 738914 618458 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 69459 56745 32776 54339 44045 44515 99552 62137 50673 85315 90203 76856 129950 140041 101468 123025 94774 92068 (6Z)-Octadecenoic acid 399598 306514 335292 316146 278591 340114 353156 296839 304553 240038 321760 223874 247124 298081 291797 227099 294820 268028 ancymidol 362246 308807 308646 343850 266107 268941 372310 312481 365453 254185 274034 292686 178008 166072 141420 195393 192249 176531 Fagomine 1262979 1039420 886918 1128134 896402 816455 1187818 906730 880352 424194 426502 354853 464400 381656 362359 433175 466823 396400 hydrogen iodide 1454108 1106396 1177441 1247479 1019649 1059061 1356895 1131519 1000218 333759 207666 202482 372898 229192 192190 370612 169758 129029 PI(36:2) 355837 290794 243410 305251 238133 245139 404575 239871 160340 223194 302359 194601 295680 0 236455 0 0 0 N3-fumaramoyl-L-2,3-diaminopropanoate 312764 198579 185488 322434 138708 150363 266468 170422 193570 395851 422166 253660 376273 286519 284483 776499 578278 472979 4-Nitroaniline 60222 48448 73535 50324 38400 69899 81852 80901 87302 136853 133728 116287 29821 25461 47822 27387 36533 47263 Cys-Met-Pro-His 145287 134696 187137 130634 123284 152453 152277 119815 162064 126002 142053 177874 136732 121860 164618 239314 208690 266440 Monomethyl sulfate 1342063 900530 981676 1000642 878136 906177 1251448 992295 886093 1204319 1188023 1158078 1019771 1093777 992516 1093641 1334386 1353082 metabolite 1 1089289 1090386 899230 952469 897068 796065 777668 706305 737752 784869 780749 860698 770241 737906 754187 830369 671749 620672 Asp-Leu-Lys-Lys 19064 20708 20682 18921 16165 16708 22958 19606 17758 110348 103435 91252 102001 84774 90224 102355 97569 89742 ethylpyruvate 105123 122020 296819 113928 101998 231996 90247 123834 217558 228818 288391 453288 274640 330536 535964 303694 250039 377844 [PI (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1-myo-inositol) 137136 138196 106891 119698 105837 100586 116661 95008 96964 608304 731206 416884 824744 766705 702424 898061 778762 808397 [ST (4:0/4:0/4:0)] (5Z,7E)-(1S,3R,20R,22S)-24a-homo-9,10-seco-5,7,10(19)-cholestatrien-23-yne-1,3,22,25-tetrol 286361 294315 305357 280984 240570 234330 277216 274443 259358 302716 311751 269734 274349 316050 256504 298474 340246 317404 dXMP 2950313 2833895 2753819 2565647 2466530 2185677 3313137 3064465 2960079 5268397 4948768 4783064 5271258 5124461 5117441 5549448 5678182 5237850 N-Acetyl-D-glucosaminate 1529485 1138068 1021534 1147650 1055259 890894 1378467 1071757 868405 122341 112658 99208 486976 406663 307431 296202 308425 250441 alpha-D-Mannoheptulopyranose 126106 105941 95307 99946 99866 73039 147699 94926 79197 0 0 0 0 0 0 0 0 0 Arg-Cys-Gln-Tyr 561871 433641 384104 454129 373476 313960 569114 411275 465202 352738 376444 313492 411260 294355 307928 367279 352461 277679 Muramic acid 481541 433729 342257 580067 450768 353804 511032 490925 331118 62413 57356 47843 835036 575329 517907 642388 654334 447485 [FA (13:2)] 3E,5E-tridecadienoic acid 163796 177367 192445 133384 164185 141683 163875 202151 118305 142695 135807 170582 159829 121174 141397 154697 222179 141480 N-Acetyl-D-fucosamine 382120 418494 319309 281421 340405 296719 402477 354591 313136 79178 99241 84980 87760 83046 95858 81949 117840 115682 [FA (20:0/2:0)] Eicosanedioic acid 168671 148364 139319 136495 121943 114260 115853 139912 106513 84665 96606 123608 0 0 0 170231 167483 140136 [FA trihydroxy(4:0)] 2,2,4-trihydroxy-butanoic acid 2902409 2417491 1960932 2314856 1790565 1822903 2532837 2217117 1950920 29676 22749 0 40597 37986 22616 45467 37597 37944 [FA hydroxy(6:0)] 4-hydroxy-hexanoic acid 195133 142785 361048 134105 167888 265805 206790 204918 305238 169150 178020 305615 262724 298155 267405 155356 233490 282410 2-trans,6-trans-Farnesal 352120 444305 409185 378752 284810 313782 393685 386715 358424 286830 247157 290614 250472 296567 258778 246795 236728 250916 [6]-Gingerol 16339043 13935318 15101531 12741572 11759609 12036480 15542979 13319728 11828441 14961541 14396084 13641002 12072495 11800433 10391661 17616768 15733390 16410971 2-Dehydro-D-xylonate 81283 63274 70250 79545 70170 82569 112159 90999 78466 54731 59651 44166 56627 42766 65227 94030 73102 83497 penem CGP31608 137477 69694 146156 80629 142666 57369 131898 118938 114641 96978 53419 73937 0 0 0 91225 71122 77053 Quassin 26023 25658 34660 23101 26831 18400 18525 25014 17403 27049 17337 22129 40351 0 27101 47293 29693 24518 His-Met-Trp-Ser 142886 77596 40436 91598 60331 52131 108884 41407 0 0 0 0 88329 78219 43020 0 97859 77341 [PR] Citronellyl acetate 116578 83927 61743 59577 71500 68962 78534 94465 73743 132539 159880 140543 120389 113536 121268 196658 145105 169138 Glu-Glu 0 0 51309 0 0 38961 0 0 48232 46755 32771 126615 38124 37778 63091 36749 38391 83799 trans-4-Hydroxycyclohexanecarboxylate 208852 373204 256700 111496 282072 243248 139753 191982 176934 210685 228861 200065 224484 244504 333941 249422 172481 245073 [FA (17:0)] heptadecanoic acid 2816821 2674373 2888851 2176588 1839334 2259329 2157886 2239526 1907324 5149951 5038869 4837387 4381011 4104053 3688864 5526937 5007529 4746066 (4E)-2-Oxohexenoic acid 50150 71847 51555 48513 30867 50109 53924 42761 70983 44449 44641 54024 81640 42431 58240 77152 72023 96026 2-hydroxymethanesulfonate 285112 247885 206599 199791 187926 160215 259446 221033 153312 63395 87932 61182 81872 61383 57757 108655 118621 77590 Diethyl 2-methyl-3-oxosuccinate 162768 215654 146317 111859 136207 139904 212151 127872 153894 139897 89697 122536 214467 156672 147681 217326 207157 151451 L-Ala-L-Glu 65336 40404 147720 99541 92042 112366 122440 74312 107863 213753 265707 239389 159068 92267 120816 186491 167488 213313 glutathione-sulfite 139099 131721 105633 98840 94078 80746 67676 59247 69269 5954 4248 15727 338059 292841 258982 52356 46689 43190 Nonanoic acid 9536431 9155552 9556509 6843684 6807039 6838493 7606309 7731071 8757627 7397417 9250111 9272613 8362877 8384725 8629462 11025470 10732395 10838687 [FA methyl(6:0)] 2-methyl-hexanoic acid 810337 835938 941797 593900 609901 667665 646216 688572 776210 736803 719129 870724 831490 899164 890786 1058348 1048662 1197788 (2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate 67972 52240 55702 79071 45958 47352 95670 85952 69670 34802 44436 20180 55797 63551 52592 71482 93280 98292 Capryloylglycine 2 103180 77168 158612 210661 166928 138690 127681 83473 141574 77973 62123 170713 140785 63995 97567 127798 98282 110105 N-Undecanoylglycine 331434 290378 324535 269567 246671 247764 296485 226258 239088 166938 199800 216398 376491 286598 292075 251174 242324 256254 [PS (18:0)] 1-octadecanoyl-sn-glycero-3-phosphoserine 749064 821649 1039434 506820 493161 734500 310307 351989 441396 132261 132448 109981 633677 675709 655138 387346 519819 648353 Cys-Thr-Ser-Tyr 44199 110979 122209 56256 66137 57774 205668 161236 193533 416427 374929 295499 75178 83958 156963 241924 280026 226688 Dehydrojuvabione 538974 511611 459042 363506 297586 313552 203767 245940 169769 293969 272490 234489 235475 129202 128346 294136 343872 383253 Glu-Asp-Met 75541 68836 65411 47634 52018 34920 94285 95915 84179 0 29058 22615 0 0 0 35770 0 0 2-Oxooctadecanoic acid 1345393 1261914 1231709 899634 718802 822308 750823 654181 614594 1388173 1303270 1263360 4909146 5016452 4234766 2417616 2386002 2520581 3-acetyl pyridine adenine dinucleotide 39348 31646 16133 25166 18083 11875 91680 60485 43152 40497 24859 20430 75005 59207 43563 225862 166775 91902 [FA dioxo(8:0)] 4,7-dioxo-octanoic acid 396991 296783 221271 216037 195333 164981 431207 236455 175806 336564 343711 269656 250705 242557 228253 253340 459675 436230 Diethyl adipate 472687 349509 423224 262545 240549 224308 466075 468189 460867 414694 550827 527008 245347 265150 270090 407145 464885 478508 phlorisobutyrophenone 52015 54239 96278 44581 40349 30163 49120 47556 39123 55262 55513 44024 70188 56112 94911 76377 58433 55144 4-Propylphenol 171269 159824 151349 89012 71348 105363 139249 135713 147751 354205 355164 426025 167811 124981 128198 207289 214570 184098 Furfural diethyl acetal 178439 112743 151951 65049 78698 83010 80581 79597 69073 213672 153685 163583 369333 317640 327836 763305 615088 424733 [FA oxo(8:0)] 3-oxo-octanoic acid 267718 268925 264531 94175 103568 208148 91957 70723 96097 308994 287278 334339 345141 378186 350383 519538 485198 525411 penem CGP31608 2 137477 69694 146156 80629 142666 57369 131898 118938 114641 96978 53419 73937 0 0 0 91225 71122 77053 Tauropine 171302 134666 128970 76172 83860 55309 0 0 0 176167 158265 147964 391636 326187 291259 541793 496053 500936 [FA hydroxy(13:0)] 2-hydroxy-tridecanoic acid 1681466 1573204 1470876 762050 746548 711822 2071125 2041537 2004337 4075398 3712898 3511409 984332 902957 885319 2016254 2172987 1887743 1,4-Bis(2-ethylhexyl) sulfosuccinate 766411 664612 667039 343018 282735 269149 314375 254965 338911 415472 349637 416891 243360 268426 233916 466143 380092 424189 2-Aminomalonate semialdehyde 28076 38684 40153 25819 0 0 40581 22475 27443 98965 78627 122576 92993 78809 106628 120917 161069 142000 A-Ketoglutaricacidoxime 25945 16037 13986 12459 0 0 12337 14869 12163 78698 87709 88161 86995 95686 89006 88880 123211 108655 Zoxazolamine 16696 10586 8555 5696 0 0 7687 0 0 45137 35102 38686 12248 10496 12468 28368 41941 32874 N-Acetyl-D-fucosamine 2 382120 418494 319309 281421 340405 296719 402477 354591 313136 79178 99241 84980 87760 83046 95858 81949 117840 115682 Diethofencarb 53182 52207 76645 0 0 0 0 0 0 135916 141659 103578 837810 808379 794178 407996 452356 348671 Glu-Cys-Cys 2 27192 13305 15754 33749 25116 35065 30374 35768 15014 75334 83015 81035 60771 52724 56850 74363 85742 81729 [FA hydroxy,trihydroxy(3:0/2:0)] N-(1,3-dihydroxypropan-2-yl)-9S,11R,15S-trihydroxy-5Z,13E-prostadienoyl amine 11102 0 0 0 0 0 0 0 0 111167 81772 91568 107070 86840 87987 116759 127520 124211 [FA (20:2)] 15S-hydroperoxy-11Z,13E-eicosadienoic acid 0 0 64021 0 0 0 0 0 0 0 0 0 0 0 0 65652 112413 67949 Cys-Met-Met-Phe 0 0 0 0 0 0 24005 0 0 516796 637406 169846 54807 64350 36300 200301 455849 376311 (-)-Medicocarpin 0 0 0 0 0 0 0 0 0 158725 173083 122458 232414 182928 144610 406570 517559 406330 Nitrilotriacetic acid 0 0 0 0 0 0 10213 0 0 103491 83075 89333 8824 12107 7614 189210 193924 233820 (R)-AMAA 0 0 0 0 0 0 37968 21358 26538 191933 154042 182028 19286 0 15654 287526 336013 304559 Asp-Asp 2 194560 213247 194598 206060 202370 184196 244968 212784 204600 802216 767023 725187 661265 684218 627745 808100 803933 724201 Glu-Glu 2 0 0 51309 0 0 38961 0 0 48232 46755 32771 126615 38124 37778 63091 36749 38391 83799 Glu-Met-Cys-His 0 0 0 0 0 0 0 0 0 76798 0 0 76374 0 0 95903 74330 66977 Leu-Asp-Gly 0 0 0 0 0 0 0 0 0 99215 95141 76303 95331 93052 75839 95328 104184 97411 PG(36:3) 0 0 0 0 0 0 0 0 0 1140094 1158641 897268 1054633 912827 854636 975857 855059 796930 Asp-Met-Cys-Cys 0 0 0 0 0 0 0 0 0 656388 555784 575572 710812 558743 490776 669186 664054 514304 Asn-Gln-Tyr-His 0 0 0 0 0 0 20033 0 0 0 0 0 0 0 0 0 0 0 UTP 0 0 0 0 10213 0 0 0 0 81557 91985 86203 899001 779655 837353 590125 575552 585445 LPA(18:2(9Z,12Z)/0:0) 31698 0 52596 103800 66772 62470 37197 0 52426 0 0 39007 48079 0 0 0 0 55773 N-Acetyl-L-phenylalanine 276552 183739 167965 404581 438454 488939 123542 89975 198876 217809 250786 256365 252754 275515 259842 408004 243977 379508 N2-Acetyl-L-aminoadipate 2 32064 30217 30175 46042 40994 40022 32575 34590 37955 145847 62596 127735 127150 76976 114494 171838 135080 143451 L-Arabinonate 4353936 3847751 4045513 6024076 5457819 4995764 3324925 3976571 3704483 958904 815830 757856 1020711 858241 889732 1306006 1133640 958117 [FA hydroxy(20:4)] 15S-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoic acid 162795 145011 121578 168208 163139 223337 138065 101435 124610 160555 217349 151895 262741 248479 290859 207062 273251 242403 N-Acetyl-L-glutamate 5-semialdehyde 562650 482987 520367 709430 588663 661280 1554252 1686684 1762372 3393531 3494088 3834676 411083 405118 294497 5142353 4754518 4781645 3-Dehydrocarnitine 97242 243110 142274 140480 202717 250948 118960 177267 212851 82811 214754 230323 95444 187715 199625 106483 254809 244217 1-(5-Phosphoribosyl)-5-amino-4-imidazolecarboxamide 199909 152445 173395 243126 202477 190767 201404 186521 175547 0 0 0 0 0 0 0 0 0 LPA(0:0/18:0) 796125 565058 556801 807894 738255 743876 762347 820575 407561 601907 630104 566491 620628 546518 583181 589593 712828 742490 Cyclic ADP-ribose 1808461 1563411 1455047 1987715 1776143 1742886 2276235 1968475 1817275 3915646 3554928 3477605 4804407 4273454 3745777 4611262 4114563 4090067 O-Acetyl-L-homoserine 2 252337 214647 158365 278366 232000 198853 250988 201838 181263 69029 65610 74901 442325 285155 263920 279735 271912 229100 Maleamate 147115 150641 229793 178368 185937 233522 143839 228601 322290 383801 337607 369851 80845 55919 80814 567328 461874 556531 Sinapoyl aldehyde 80359 34214 62381 71836 56314 71563 33463 68987 58399 75091 30751 69962 0 42814 45902 35675 42169 34164 [GP (16:0)] 1-hexadecanoyl-2-sn-glycero-3-phosphate 2086525 1750357 1500405 2281853 1541216 2171780 2156355 2122874 1959374 1992188 2108718 1306055 2191791 1907485 1769939 2065406 1929661 2114938 2-Aminoacrylate 5999 5004 6196 5920 7916 5283 8542 4181 5009 38604 40596 37259 186350 152688 153357 174158 134420 151837 4-Oxoglutaramate 16457 16948 23310 14480 19839 28722 13428 16350 20622 56932 54903 67754 81638 80124 90584 93957 83822 91796 3beta-Hydroxyandrost-5-en-17-one 3-sulfate 453677 410429 440154 512620 454924 468520 370894 414809 398057 359110 340891 303306 331554 280458 274153 321680 330448 360876 Urea-1-carboxylate 38857 17933 46190 56310 26843 29294 43089 26285 26967 28948 17930 43246 35689 32608 37947 61265 32054 30147 L-2-Amino-3-oxobutanoic acid 135169 191229 108545 176250 149407 148197 52255 74836 72999 178954 164567 136224 117981 146525 166163 102268 137189 110711 Icosadienoic acid 58254 0 57508 0 56166 69240 0 124908 0 0 113115 0 150428 186055 113911 88256 90981 105393 [GP (18:0)] 1-octadecanoyl-2-sn-glycero-3-phosphate 1207073 860728 743480 1248295 739502 1032357 1146476 1075781 1011390 1116795 963212 546777 988518 946358 909909 1116031 822776 944984 Oxoamide 49899 49993 58256 43010 55160 70742 42570 51931 72912 69542 68368 95660 50006 45467 62540 64226 62263 100970 PE(14:0/22:5(4Z,7Z,10Z,13Z,16Z)) 153128 147112 108208 145022 134161 152733 162678 182251 141330 249388 287340 272613 417787 405519 384439 349902 361871 267946 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 24559 24619 22913 25146 26462 24225 18436 17762 25467 580402 526720 549479 3673605 3321331 3256115 2941850 2830597 2776872 N-Acetyl-D-glucosamine 6-phosphate 376784 285524 238175 323926 301932 310694 329423 246769 246642 1819100 1935549 1572906 1975078 1750878 1556926 1842242 1629433 1560470 D-Xylulose 1691166 1444733 1455828 1525263 1757027 1485352 2774192 2543901 2589829 1410994 1374497 1428800 1439643 1368979 1236451 2939362 2626768 2696957 Sulfoacetate 284125 284604 209835 330061 254912 221004 261364 246835 191600 371925 330307 255256 341225 319327 277872 377238 313741 271447 (S)-Methylmalonate semialdehyde 10299186 9551254 9755444 9777853 10456316 10389255 17876498 16426361 17714450 9858170 9431196 9362569 8865524 9143009 9163862 19500334 16554563 18572768 N4-(Acetyl-beta-D-glucosaminyl)asparagine 95428 1050564 1403569 128667 1027699 1476099 106921 2201068 2770669 44424 607117 720634 50087 253447 530705 52977 1076708 1495319 Sulfoacetaldehyde 2 101057 68941 67105 80532 78561 98613 100530 90145 92369 360466 270305 369968 371615 367242 402518 395940 451828 348336 2-Acetolactate 3583424 3076821 3314696 3434874 3642455 3145969 6326971 5344552 5625133 2797184 2930744 3086095 2824963 2710463 2977946 5606884 5256540 5421667 [ST hydrox] 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid 71677 100012 74731 89620 72115 89873 98425 84406 89207 69449 104046 101568 77285 47874 83486 56996 45572 96932 N4-(Acetyl-beta-D-glucosaminyl)asparagine 2 95428 1050564 1403569 128667 1027699 1476099 106921 2201068 2770669 44424 607117 720634 50087 253447 530705 52977 1076708 1495319 1-Aminocyclopropane-1-carboxylate 49199 116007 104095 59828 115028 97546 33587 102467 110609 86898 105960 65378 53094 113687 78916 37617 104427 117230 [PE (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine 731063 573617 545115 660960 652724 553470 798565 601538 548488 342450 248366 203003 372057 289054 250957 362649 321870 264224 2-Hydroxy-2,4-pentadienoate 10451760 9736967 9458892 9994490 10504738 9414455 18738608 17074950 17844982 9651865 8714092 8609721 8862418 8644310 8554852 19859980 16717965 16967788 LPA(0:0/16:0) 1534573 1159134 1195704 1618593 1200217 1102624 1657586 1203801 947745 1176875 1080625 976760 1130895 871924 1001085 1026522 972268 963561 2-Dehydro-3-deoxy-L-arabinonate 330119 276513 283898 308060 284321 304865 309755 236597 284332 332762 300458 235487 295641 257799 267808 274788 274240 245691 D-Glyceraldehyde 3-phosphate 37716 33926 27692 35698 38271 26077 72151 39064 46745 181630 141062 150683 81571 104913 54651 188864 152602 87807 2-Hydroxyethanesulfonate 2 308154 264334 352749 295839 237516 396299 305619 276166 370682 291863 234544 310604 301381 278658 461612 297441 338693 549269 LPA(0:0/18:1(9Z)) 624858 597164 508206 657207 466173 613349 613517 581302 605490 613277 599070 431007 677773 679637 592293 610588 542975 611489 4-(2-Aminophenyl)-2,4-dioxobutanoate 2 176824 196557 381468 512686 315747 305972 920993 743041 920358 1472854 1189082 1475452 0 0 0 1926857 1919578 1979146 Sorbitol 6-phosphate 17446420 13788729 11439836 16821352 12662967 12911526 15944757 11435403 11177440 6259330.5 5229076 4045799.5 8706218 7145689.5 7056418.5 9810390 7549284.5 6521226.5 LPA(0:0/18:2(9Z,12Z)) 192918 175383 154086 163410.2813 175908.4219 179402.375 146990.0938 151832.6094 133223.1875 160128.9688 127101.5938 128840.875 208789.5625 165494.0313 166678.7813 178290.7813 162792.0469 159165.1719 L-2-Aminoadipate 6-semialdehyde 319006 333467 287428 312256.5938 292603.7813 321815.3125 349394.6875 373659.125 400109.25 228201.3906 273618.875 259517.3438 268975 342655.9063 228641.2344 556922.6875 286269.5313 385337.0938 PE(20:2(11Z,14Z)/18:3(6Z,9Z,12Z)) 1692486 1404212 1280637 1593039.375 1423574.5 1278007.875 1985365.25 1724894.875 1342134.75 2307990 2425222 1748896.875 2630418.25 2319937.5 2031220.625 2004494.625 2131508 1394697.375 Maleamate 2 147115 150641 229793 178368.0938 185937.3438 233521.9375 143838.5625 228601.1563 322290.2188 383801 337606.5313 369851.3438 80844.83594 55918.75781 80813.83594 567327.8125 461873.5625 556530.75 [FA (20:4)] 5Z,8Z,11Z,14Z-eicosatetraenoic acid 759526 746034 692354 804493.75 727422.5625 599341.0625 787091.5 755764.0625 864064.25 849427.9375 902972.3125 645673.625 1046554.5 1010711.313 893805.875 847851.0625 835227.75 872674.125 1-Aminocyclopropane-1-carboxylate 2 49199 116007 104095 59827.75 115028.4531 97545.55469 33586.89063 102467.2656 110608.5781 86898.21875 105960.125 65378.48047 53093.96484 113687.2344 78916.32031 37617.14844 104426.5703 117229.9766 Linoleate 4620986 3928315 4326377 4389342 4040853 3832006.5 3267670.75 3545805.75 3316579.75 2745236 3014854.5 2697711 5232514.5 5143002.5 5260463 3624040.25 3492620.25 3641886.25 2-Oxoadipate 213142 197366 191486 197146.0781 212609.4375 158893.0781 221333.6719 169168 164970.4844 262679.6563 184857.7969 148408.7656 244086.9375 224213.4844 218402.1094 331188.25 272142.7188 253762.2188 3-Methylbutanoic acid 741316 734474 951490 686305.375 721762.0625 875674.875 660856.3125 665546.5 856462.875 962674.9375 1330832.875 1361227 1506426.625 1203245.25 1612435.875 1148801.125 1438893.5 1661501.25 PE(22:4(7Z,10Z,13Z,16Z)/P-18:0) 470117 376754 351955 459693.8125 391516.9375 271266.5313 522120.5625 425916.3438 298463.5625 390829.3438 369628.0938 230325.3438 268497.2188 201941.4688 181517.375 268011.9688 240650.9219 155923.4063 L-Glutamate 5-semialdehyde 144808 125742 131690 137033.25 121730.3047 117186.9766 178086 131599.3906 106723.0156 83565.57031 99842.38281 102836.0391 210915.1875 173768.7969 154369.0625 183167.8906 212309.25 164549.1406 [FA (20:0)] 11Z-eicosenoic acid 195298 140018 205897 193395.5938 134119.0625 166718.2813 155617.25 142048.7031 129112.7422 79456.73438 183701.3906 197401.4688 276266.8125 252026.4063 289488.2813 209251.375 251490.4531 76069.50781 N-Acetyl-L-glutamate 5-semialdehyde 2 562650 482987 520367 709430 588662.8125 661279.8125 1554251.625 1686683.875 1762372.375 3393530.75 3494088.25 3834675.5 411082.875 405118.0938 294496.5625 5142352.5 4754518 4781645 [GP (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate 688409 587460 448802 587247.3125 523755.0625 408176.1563 606357.6875 453093.3125 428781 114802.1094 119340.2031 97693.86719 153555.8281 100460.6016 107655.6016 174415.0625 164208.0781 107007.6953 Glycochenodeoxycholate 260068 259341 222415 223633.0156 222985.3594 206540.9688 277624.9063 259549.9375 217797.8594 246463.3438 236698.4219 237635.0625 202930.875 238135.5 182175.7969 233344.3438 195102.5938 259878.2969 [FA (18:3)] 13S-hydroperoxy-9Z,11E,14Z-octadecatrienoic acid 59988 43507 54476 75638.60156 31715.52148 31567.48047 31135.47266 0 20498.28125 46234.64844 57132.01563 30151.51172 201633.5781 153904.6094 192990.5781 198962.0781 228737.3281 123744.7734 [FA hydroxy(18:2)] 9S-hydroxy-10E,12Z-octadecadienoic acid 390509 447830 465484 397755.375 358066.6875 390475.3125 229313.2969 290683.3125 279768.8438 595218.3125 607188.625 542985 2791398 2559252 2324743.5 1146415.875 1011749.75 1039460.438 (9Z)-Hexadecenoic acid 1629760 1345987 1479322 1246334.5 1205038.5 1404995.875 1174281.25 966409.625 1125079.75 1129336.5 1222183.125 1064794.5 3558536.25 3002623.75 3135280.5 1734918 1663728.625 1726244.625 N-Succinyl-L-glutamate 347951 311803 293525 282605.375 304065.9688 238193.25 185958.875 166768.25 167895.9063 83761.89844 78251.30469 107875.9219 91621.60938 104540.5078 67141.70313 199837.9531 157540.1094 126636.3203 Oxalosuccinate 20722 8052 9663 14394.83691 9817.902344 8964.541016 7819.76123 0 15063.30762 21214.66211 21358.74219 19527.71094 165685.125 111253.9453 115919.5391 89108.33594 82326.25781 79602.82031 [GP (16:0/18:1)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphate 1157300 1111954 932320 1121876.25 843201.75 782993.25 1017712.75 973991.5 749800 228579.25 205798.0938 201507.2031 329010.5625 361268.3125 262153.3125 399452 297221.2188 236904.6563 5-Hydroxycotinine 140268 136045 202363 135466.1719 128687.6094 141749.2969 60176.85547 79434.01563 216274.3125 207674.3594 205585.5938 196026.1094 99955.70313 125853.9063 112642.375 121692.125 116534.5234 196111.7344 N-Formyl-L-methionine 489001 511558 624175 405673.4063 469649 493190.9063 415397.6563 476189.9688 444867.6563 359335.5625 499300.2813 502764.4375 357534.875 287018.625 328482.6563 469136.5938 345249.8438 362364.8438 Octadecanoic acid 77750336 69694568 73287856 65148932 59972716 59938368 46074032 43861492 43686344 65497620 60656616 60040332 65757676 62450288 57618388 94068224 93653904 89267080 Docosahexaenoicacid 221028 206005 240314 205574.7969 187899.0469 159437.7031 255088.7031 275878.8438 236291.75 183008.8125 190375.7813 154784.9063 212329.0938 231229.9844 239108.5313 156081.3906 186889.5 97414.9375 Docosanoic acid 189714 225529 277261 208708.4063 160717.75 197698.125 148856.7813 152456.2344 148292.7813 246470.2031 251513.0938 178564.0469 356979.4688 350029.75 314338.8125 248788.2969 248688.0156 380549 L-Glutamate 5-semialdehyde 2 144808 125742 131690 137033.25 121730.3047 117186.9766 178086 131599.3906 106723.0156 83565.57031 99842.38281 102836.0391 210915.1875 173768.7969 154369.0625 183167.8906 212309.25 164549.1406 Orotate(Fragment) 203408.4531 178648.375 282883.0625 148622 163587.1406 226161.0938 213796 168415.0625 248583.1563 261657.9375 296146.9688 342697.125 245693.4844 249352.3281 313876.375 212292.6094 360839.1563 432366.3438 4-Amino-4-deoxychorismate 457303.8125 390439.0313 327900.25 361369.75 275235.5938 258088.4844 472298.5938 462790.4063 331495.7813 314066.625 282874.5313 265864.5625 292317.375 283619.5313 239066.9844 334126.3438 293869.4063 251216.0781 Icosatrienoic acid 199258.875 94856.76563 148997.1875 153848.0625 103895.6016 71522.42188 71722.58594 145192.7188 142505.9219 203094.3125 185362.875 219266.6719 139275.5938 281533.5 165565.4219 191406.125 197961.7031 251502.125 Phenylacetaldehyde 54585.83594 62459.42969 44427.33984 40182.91016 28439.88867 49640.05469 87800.0625 41834.87891 42879.31641 92199.03906 47662.39063 62802.35156 48139.37891 46273.64453 53121.34766 116097.3281 88910.79688 67029.03906 3-hydroxyacyl group of bacterial toxin 897936.1875 910104.9375 820013.3125 664053.5 623515.875 611000.8125 569802.8125 561349.25 537358 163505.75 195923.7813 168812.125 167331.2031 122742.3828 143878.9219 275179.9063 327522.6875 296334.7188 5-Hydroxyisourate 130454.7422 96305.96094 75171.01563 93156.39844 58200.75781 57725.60938 109740.9297 104858.5156 68273.45313 144597.2344 111769.5625 88801.125 136094.6719 100118.7734 69406.63281 132876.2188 130282.8125 101359.5 (S)(+)-Allantoin 37091.77734 29444.32422 32739.10352 19914.2207 18965.79297 28910.83789 18994.72656 36710.31641 39769.42578 13463.45508 13046.61914 29883.29492 14818.20605 14220.7334 29999.32617 29501.25195 30842.12305 40350.57813 N-(L-Arginino)succinate 0 8188.550781 15017.86914 0 14689.87305 0 16955.75391 14415.2666 18420.6875 110403.0234 113374.5625 87563.53906 107807.3984 112264.875 101532.8828 98758.85938 129624.5 102157.4922 10-oxogeranial 51409.26563 46608.69531 52767.25781 29595.40234 24551.83008 36709.08203 33223.59375 42119.35156 26337.9707 42530.63281 41043.32422 38265.03125 42472.74609 52709.47266 58149.73828 36455.28125 41226.45703 63028.76563 9-Oxononanoic acid 853597.4375 749909.5 860963.75 484372.7813 441761.75 516280.8125 518392.7813 490158.9063 526569 693922 654347.5 726084.875 1013057.188 1094159.375 1048713.5 1355495.5 1343062.125 1408519.75 [FA] Methyl jasmonate 82611.9375 84871.46875 75997.96875 60391.375 45199.66016 32998.54297 61462.39844 34263.52344 44135.20703 97471.3125 142908.6406 73261.51563 118408.3516 78313.51563 118057.9766 186936.2969 189308.4375 174936.25 Traumatic acid 265241.1563 216943.7188 252519.4688 105835.8828 164838.6719 134779.1563 113463.3672 94785.42969 108025.7969 142946.5625 130064.3281 141851 618641.6875 543782.625 576582.625 504648.7813 417196.5625 412835.875 CMP-N-acetylneuraminate 42672.05859 35557.39063 27215.96289 31726.14258 23950.85547 0 45699.44141 28973.29102 23533.60352 875924.0625 892743.875 691829.5 1266930.625 1171650.625 1020862.313 1241252.75 1018544.063 887205 5-Hydroxyectoine 13298.98438 9922.368164 12869.93457 0 9804.075195 8608.605469 39235.5 41607.84375 43287.75 68631.83594 66440.3125 72893.0625 8809.151367 8959.285156 12061.02539 97810.13281 121850.3672 79154.21875 7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one 105023.4141 108661.6172 79494.75781 66781.65625 42037.84766 36358.15234 76951.67969 74160.0625 63195.98438 36314.71484 52530.55469 42769.78906 39979.95703 40820.75391 36847.54297 122155.1328 98926.77344 104844.1953 N-Formyl-L-aspartate 46072.44922 37672.32813 30816.19727 18097.9082 19251.48047 16819.49609 24156.96094 20995.30859 22513.73633 114418.0313 107762.6406 93733.65625 101103.6484 90330.33594 90567.78125 117797.9531 121190.9453 92195.22656 Phosphodimethylethanolamine 76705.21094 40229.59766 70176.79688 0 29698.88477 34778.84375 39163.57422 37594.20313 31945.26563 508426.6563 512155.25 489041.875 479764.3125 463819.6563 509149.5 608112.5625 577425.9375 525326.125 Abscisic aldehyde 93159.64063 96799.35938 61715.98047 0 21868.32227 0 0 23357.8457 25589.0625 138662.625 96506.88281 117218.5547 131330.2813 117875.1797 95256.6875 229506.375 226780.7344 234647.625 2-(Acetamidomethylene)succinate 41793.87109 35268.33203 0 0 0 0 48070.93359 93689.65625 0 224505.9063 204644.1563 188582.5156 165830.6719 146207.0313 129979.5469 187703.6563 193550.375 155934.2813 [FA (24:0)] 15Z-tetracosenoic acid 0 0 0 0 0 0 0 0 0 216911.8594 318202.6563 268920.9688 448211 382790.75 338041.875 341180.5313 358451.2813 282209.5938 CDP 0 0 0 0 0 0 0 0 0 23763.63672 25503.72852 25230.31641 103202.2344 81953.26563 94797.79688 67250.375 73089.71094 85737.67188 L-Cysteine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pseudouridine 0 0 83750.82813 0 0 112039.9063 0 0 28492.5625 564514.5 580705.3125 528296 203365.7656 163153.7031 249114.7188 416755.2188 387028.8125 348036.8438 N-Succinyl-L-glutamate 2 347951.1875 311803.3438 293524.7813 282605.375 304065.9688 238193.25 185958.875 166768.25 167895.9063 83761.89844 78251.30469 107875.9219 91621.60938 104540.5078 67141.70313 199837.9531 157540.1094 126636.3203 5-Phenyl-1,3-oxazinane-2,4-dione 893616.3125 841093.5 996697.0625 1212493.125 1187348.375 1371034.625 3187565.25 3182355.5 2754708.5 5234869 4540990.5 4909768.5 555596.5 546739.875 414339.5313 8299911 7299089 6028425.5 Cyanuric acid 38984.44141 35253.08984 39609.87109 47946.95313 41893.27344 38550.96094 53290.52734 37188.71484 44199.21094 48469.74219 43802.10938 41657 181871.9219 188937.0469 176775.3594 45006.88672 43527.94922 46592.36328 Salicylaldehyde 105119.1094 76974.29688 125234.9922 111719.3438 104252.2578 123592.1641 109348.8906 106758.5156 125483.5625 97739.00781 81830.46875 128057.6172 99056.73438 110969.5469 149094.1875 142398.0156 115584.6875 126791.7734 cis-1,2-Dihydro-3-ethylcatechol 65991.0625 52338.32813 47908.44141 57649.25781 54794.11719 48858.05469 51571.55078 48740.38281 38838.57422 46344.97266 51321.66016 45618.32031 18370.54297 15281.14551 19172.99805 75614.77344 96207.80469 91859.73438 S-(Formylmethyl)glutathione 68335.71875 44387.1875 45077.05078 43678.53125 38121.23047 41362.70313 62460.84375 46162.86719 48060.01563 46132.95313 36969.19531 40298.12891 83960.53125 77456.07031 73473.20313 43227.30469 56259.14453 55708.73047 N-Hydroxy-1-aminonaphthalene 68689.34375 79461.00781 67548.92969 48875.52734 50481.64453 41203.91797 44502.04688 49761 49921.10938 84039.6875 82499.5625 78666.95313 271238.7188 263658.9688 240967 231804 242406.7031 207700.8906 (1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 cis-3-Chloroacrylic acid 0 0 0 0 0 0 12912.81055 16483.85938 15212.7207 118496.7969 115700.3984 91632.92969 0 0 0 43579.45313 50193.03906 53140.17969 Dichloroacetate 0 0 0 0 0 0 438445.7188 536545.9375 528511.4375 2503448.25 2485747.5 3437658.25 0 0 0 995445.75 975847.3125 1180991.25 hydroxypyruvaldehyde phosphate 0 11490.13867 0 23430.32031 17443.31445 15162.47559 34780.17969 42240.92188 30596.89258 44424.92969 41091.27344 56505.83984 93157.0625 99280.89844 88409.53125 118051.4453 138441.5938 126406.2891 Obliquine 0 187543.6875 56521.64453 80215.64063 269486.7813 176021.7344 0 174324.6875 152841.7188 294603.9375 196368.3906 119015.9531 174649.4063 290304.5625 103539.3438 128112.0234 0 0 P-DPD 210952.5625 176860.0781 179926.4375 367289.4688 345590.4063 287434.8125 436370.375 334054.9688 307167.7813 316261.1875 343614.625 295604.4063 766661.0625 646713.625 630833.6875 700561.6875 635464 695103.375 herbicide 14A 121492.7422 174532.4688 226541.2813 240097.1875 242609.3438 346072.875 120923.4688 182356.3906 315073.8125 193512.9531 144252.7188 244575.25 181590.6406 148514.2031 236228.7344 271325.0625 88827.32031 90723.49219 Met-Met-Pro-Tyr 50608.70703 53555.89844 16493.45313 71843.08594 84954.35156 29189.88477 83525.85938 83015.72656 23907.01172 40883.79297 42285.60938 0 78819.58594 78020.96094 44142.73047 91340.52344 87175.13281 40189.86328 PS(P-18:0/17:2(9Z,12Z)) 229227.5469 156157.7813 156576.3281 339841.25 257458.6875 229888.2969 127223.6875 113759.7813 149468.1563 82403.45313 83615.15625 74968.92188 161943.7344 163009.9531 163814.2031 120427.9844 104325.9297 95485.30469 metabolite 2 0 35409.02344 32966.92969 0 58470.63672 39904.71875 257293.0781 344806.0938 298882.5313 0 0 42460.86328 0 36530.54688 36417.19141 207512.9063 230518.7969 222187.5156 PS(40:8) 213229.75 164879.3906 187048.5313 290037.3438 258965.9688 187690 245425.875 248027.2031 218977.8125 257136.1406 348986.8438 275117.3125 210133.5469 0 167615.5938 196849.1094 215068.7969 175411.1875 [PC (17:0)] 1-(10Z-heptadecenoyl)-sn-glycero-3-phosphocholine 61901.11328 55550.14453 23449.58984 80840.22656 27288.60742 71768.59375 54018.58203 0 59496.12109 125476.7344 98748.07813 87117.52344 283639.0625 164682.875 206711.3281 159989.6719 157306.8594 173434.0625 [FA hydroxy(11:1)] 2-hydroxy-10-undecenoic acid 66425.84375 76684.76563 60613.90234 98405.05469 83024.82813 78208 64083.61328 60928.38281 53079.64063 51300.29297 70522.5 78808.23438 116019.9922 114605.8125 102693.3906 136390.5781 159322.4063 116206.0156 Indoxylsulfate 328464.1563 421474.7188 416856.5938 496307.2813 518973.5938 468722.6563 411183.4063 316652.1875 443807.4063 71764 0 79829.35156 263149.5625 253052.9375 242377 142383.9063 196393.7813 151592.7656 L-Glycericacid 124993.7969 230682.7813 207847.8438 153981.125 275231.6875 262247.3438 116319.125 199957.9844 196619.0313 127867.1953 206313.4531 196989.2969 111085.2891 185226.8281 221756.7813 135423.4844 334317 260541.3906 L-Ala-L-Glu 2 65336.17578 40404.41406 147720.2656 99541.28125 92042.4375 112366.0859 122439.7031 74311.64063 107863.2344 213752.8125 265707.2188 239389.0469 159068.4063 92267.42188 120815.8906 186491.3281 167487.5 213312.6875 phosphinomethylmalate 390070.6875 371150 296123.7813 511880.5313 389693 353228.6875 457589.125 345459.2188 292944.4375 346050.4688 306194.125 283998.7188 611957.3125 504128.3438 436272 593287.0625 518652.9688 470277.5313 LysoPE(0:0/20:2(11Z,14Z)) 30668.75195 59010.61328 48854.36719 35561.11719 68394.27344 60126.60938 31810.31445 0 28462.77344 177792.3281 144339.1563 168381.0156 419990.5938 387773.1563 346260.375 339935.1563 312674.8125 224136.7031 2-Butyne-1,4-diol 78004.64844 80325.5625 134573.7344 94078.32031 100691.1016 146044.7813 77126.34375 89021.52344 123162.3281 103564.5859 112982.4609 169097.3438 160418.125 162542.3438 214673 126508.2422 171568.9688 180658.75 octulose 8-phosphate 316334.625 296861.5313 302483.1563 379646.625 337371.7813 343394.5625 386422.5938 367566.8438 383940.4063 206107.0156 224962.1875 199457.2656 628479.1875 544803.5 534716.8125 713224.5 768787.0625 649420.625 Vinylacetylglycine 2 39257.19922 71252.74219 154466.4531 53696.98047 87505.10938 164607.0938 60677.84766 73703.85156 84150.24219 132689.75 112892.5547 133115.3594 69153.69531 96016.53125 70976.78125 144938.9844 181929.2188 162227.4375 2,3,5-Trihydroxytoluene 34250.45703 17856.63086 32320.79492 35825.23438 19094.81836 40770.24219 106920.3281 101776.8984 60165.92578 21156.22656 42215.51563 30049.21094 27121.69336 26881.48047 18275.60547 86172.85938 66537.30469 41064.41016 Ala-Asp-Ser 177988.4531 124434.4531 53393.48047 148229.0469 128674.4766 126246.3828 149818.6406 103021.7813 61799.74219 309477.2188 281622.75 307938 275715.8438 240326 236816.1719 353182.4375 334647.6875 235602.9219 3-dimethylsulfoniopropionaldehyde 655457.4375 600089 636554 646587.75 866324.5 621617.375 0 0 0 664348.625 581208.375 597162.8125 589330.1875 576311.625 590237.4375 0 0 0 PS(15:0/22:4(7Z,10Z,13Z,16Z)) 207881.1406 196845.8594 200898.5313 258142.1094 193236.875 228809.7656 334227.4375 300598.7813 209423.75 928297.5625 937393.875 740436.4375 943576.1875 696732.25 606158.1875 901872.375 740068.25 719401.0625 Muramic acid 2 481540.7188 433728.8125 342257.1563 580066.5 450767.8125 353804.1563 511031.75 490924.8438 331118.375 62412.73828 57355.66016 47843.19922 835035.75 575329.0625 517907.1563 642387.875 654334.125 447485.1875 Glucosyl sphingosine 458535.3438 410688.0313 335533 518337.7813 359788 445796.9063 536857.875 453636.0938 498006.9375 47746.40625 71024.57813 52554.83203 83963.39844 39454.0625 113930.9375 90366.14063 67386.35156 89027.55469 MG(0:0/24:1(15Z)/0:0) 280020.0313 232895.8281 264468.5938 363472.375 243786.2031 245627.7969 303070.6875 268805.8125 264099.625 235349.7344 190109.6875 197048.0313 286722.9688 267049.125 226274.0625 327163.9063 239028.0625 214425.7969 Asp-Ser 25616.9375 26337.49023 21867.13867 25606.97461 23750.64063 31095.98633 27520.69922 28287.00586 35083.60938 170157.6563 118264.4922 114890.25 89804.78906 75295.63281 115669.9063 128215.8125 104867.0313 86244.39063 Sedoheptulose 149297.7188 129980.4609 121878.5391 163449.3438 140825.3594 131215.0938 155891.6406 164011.6719 136543.7188 0 0 18817.43164 15599.05859 15849.9082 24009.31055 23133.96289 21581.11719 18951.79688 2-Dehydro-D-xylonate 2 81282.92969 63274.0625 70250.16406 79545.21875 70169.78906 82569.14063 112158.6797 90998.67969 78465.97656 54731.20313 59651.34766 44165.94141 56627.01172 42765.64844 65226.82031 94029.78125 73101.96094 83496.6875 Lys-Asp 35155.53906 27101.53125 44459.44531 28206.67773 44668.75 39950.46875 42475.37109 55111.90625 40479.30078 208562.5469 201277.3125 193217.4063 129268.3047 118239 128581.2578 186912.3281 159370.125 155357.4219 PI(38:4) 2645682.75 2529635 2168966.25 2991468.75 2677815.25 2083897 3626370.75 2505594.25 1941408.375 4987749.5 4330584.5 3077471.25 6044433 5254069.5 3716029 5384221.5 3906809 3329244.25 alpha-(Methylenecyclopropyl)glycine 201348.0625 165564.1719 212516.0938 188782.4219 212810.0625 208010.5625 209008.9844 239834.1406 210661.1563 227281.0469 202796.0156 204221.6406 227860.0156 233561.7188 231196.5 232284.2969 204043.4531 238475.7969 Hydroxymethylphosphonate 780927.75 670176.1875 968857.625 766729.625 776776.6875 1000652.563 906941.9375 715764 1056063.5 2443890.75 2765506.75 2595847.75 542233.125 561601.25 708936.0625 1994503.125 1968606.75 1964764.375 PA(36:4) 730140.1875 599115.0625 574724.3125 799969 592606.75 606315.75 664672.125 572698.375 516281.1563 218728.75 260398.1875 182430.4375 283329.7188 404047.1563 261436.2656 229439.6094 242033.5 178468.4688 Benzofuran 1176113.375 1165766.5 1161521.5 1291311.625 1210456.375 1174605.125 1182186.5 1179408.875 1144514.875 813832.375 930817.1875 780787.1875 837293.9375 726660.625 656150.1875 738362.875 960583 872557.1875 indole-3-acetyl-valine 50000.125 45467.52344 40551.53516 62755.69531 31933.82422 47767.96094 45239.83203 25634.48047 39563.05859 0 0 0 0 21873.23242 25893.14453 0 35397.71875 36513.11328 5-Hydroxypentanoate 264870.9688 470084.5625 490242.4688 390829.2813 300395.0313 586832.9375 261544.2813 346491.9688 451020.25 175863.25 356379.7813 503467.2188 317957.3438 329167.8438 465090.2188 295045.6875 392798.125 427303.5625 PA(36:3) 567921.3125 441001.5313 417455.7813 559672.1875 496661.625 394213.0938 533884.5625 444421.75 393393.25 182853.6094 150778.1094 141515.625 213501.375 278579.5625 205075.375 207492.7813 185330.4688 160768.3906 6-Acetyl-D-glucose 41449.40234 39821.23438 38763.66406 40488.70703 25665.46289 55303.48438 46463.08984 41804.39844 31378.60352 153689.0938 150051.0625 143669.1875 150730.1406 151388.2813 159561.8594 191317.375 169887.7813 174055.4844 3,4-Dihydroxypyridine 26278.58008 21600.58008 26845.85547 27760.69727 23807.89648 23962.88867 28485.95313 18414.90039 22880.91406 331502.3438 311938.25 327119.9375 1494441.875 1240702 1260433.25 1302130.875 1215594.25 1077054.25 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan 2681537.5 2375693.75 2485389.25 2510605.25 2353848.25 2736702.75 2532716 2244250.5 2192207.75 1867944.125 1619916 1381067.125 1305448.25 1415109.125 1588781.375 1672938.25 1235523.625 1700414.875 N-Butyryl-L-homoserine lactone 342636.3125 368157.3125 419100.9688 485996.4688 353007.5625 293904.0938 273563.9375 300640.7813 307684.8438 241108.3438 407534.8438 339836.4063 374375.75 518275.5625 450640.2813 414918.75 261827.8594 364130.2188 Clitidine 5-phosphate 84470.42969 74139.86719 94761.53906 94672.89063 94792.73438 63841.35547 73890.14844 62107.46094 66951.23438 0 0 0 0 0 0 0 0 0 PG(P-16:0/15:1(9Z)) 80639.19531 92584.19531 71959.42969 93256.40625 79199.88281 70810.42969 0 0 47611.58203 82647.58594 76597.28125 72468.29688 311626.75 289439 242502.7188 126298.8125 131182.1563 129955.7109 Camoensine 321219.0938 267285.875 228490.8594 287656 256087 263302.0313 272570.8438 278512.9063 254277.3594 125351.5391 111961.125 87829.4375 209094.4063 174823.6094 163882.25 181400 194055.7344 182946.0313 ADP ribose 1,2-phosphate 448243.125 386975.875 393974.0938 432842.5938 377187.6875 401519.25 340444.8438 353856.1563 388183.4375 322143.7188 263637.6875 232047.9375 555972.3125 506500.9063 452360.6563 525198.3125 558693.625 438768.625 1,2-dioctanoyl-1,2,6-hexanetriol 1847026.75 1571722.75 1617805 1849351.375 1701166.375 1400474.875 1651844.375 1484155.5 1365592.125 1743448.625 1633243.75 1489295 1744407.625 1722020.375 1522864.375 1600483.375 1470430 1396833.75 Cholesterolsulfate 2930702.75 2338444.25 2182243.25 2745120.75 2443307.25 2129589.25 2616575.5 2119938.75 1867316.75 1822876.625 1731721.875 1662754.5 3044914.5 2745981 2089247.25 2382097.75 2193445.25 1663962 (2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate 2 67971.91406 52240.30859 55702.44922 79071.21875 45957.625 47351.66406 95669.82031 85952.30469 69670.30469 34801.51953 44436.20313 20179.96875 55797.09766 63551.26563 52592.05859 71481.9375 93279.64844 98292.14063 melibionate 519209.375 473283.4375 371613.8438 512865.5 460777.0938 352873.9063 605083.25 426912.7813 419344.7813 53620.66406 51474.62891 41536.83203 74212.45313 69539.40625 44574.08203 93275.75781 72163.01563 60012.51953 2-Butenoate 806256.1875 740857.8125 851200.5 781899.25 809506.375 735731.6875 1502342.875 1322609.75 1579183.75 802242.375 671199.125 660390.9375 681585.625 704551 750429.75 1518115.5 1331443.125 1298259.125 Ala-Asp 9230.12793 16283.47461 16740.43359 18030.03906 7579.610352 15154.22168 16865.69922 13292.99805 14803.08984 207371.9219 192636.6094 202850.1406 111292.25 102129.8438 105950.2813 172798.6719 165571.6563 163838.0156 Phenol sulfate 242989.9063 207505.7188 215878.75 237202.8594 227683.2969 174084.4375 244477.5313 169549.1094 172763.5313 158318.5313 136988 216688.2656 144971.8594 137395.1719 164752.625 184870.2656 197514.5313 200714.2344 Tetranor-PGE1 130642.1172 158153.3438 123079.2344 135296.1406 131902.75 127439.7266 160286.875 140987.6875 156839.6875 139452.7813 92202.75781 122607.2813 126763.0156 146661.7813 109265.2891 157312.5469 125836.8906 130150.0156 PI(38:5) 527881.8125 485472.0938 405135.4375 533860.0625 391021.0313 421839.6875 614845.625 536692.625 360216.0313 745046.3125 632094.75 509054.0938 872798.0625 817399.0625 529769.25 614535.25 481573.1563 482265.6563 Galactinoldihydrate 424344.7813 418948.0625 345458.3125 448785.1563 356238.875 319840.9688 949923.0625 662094 652443.5625 0 0 0 0 0 0 0 0 0 6-Acetyl-D-glucose 2 41449.40234 39821.23438 38763.66406 40488.70703 25665.46289 55303.48438 46463.08984 41804.39844 31378.60352 153689.0938 150051.0625 143669.1875 150730.1406 151388.2813 159561.8594 191317.375 169887.7813 174055.4844 Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate 328819.8125 558990.125 607606.5625 379575.25 503431.5938 518795.5625 318664 392853.9063 397470.5 119427.6641 126455.0156 198982.1875 463367.75 592478.4375 767175.75 169241.2969 185029.2656 244751.7969 Thiopental 38988.98438 47401.83203 44384.80859 48004.02344 50695.78125 23226.14258 246528.5781 181275.6406 158878.1563 0 0 0 0 0 0 0 0 0 Demethyltorosaflavone D 795882.375 571370.3125 636529.8125 605216.75 507028.9375 727838.75 822113.5625 629752.1875 767527 356120.2813 329733.9688 484475.8125 452793.1875 374600.1875 349148.9375 470273.8438 326529.1563 441433.7188 Glu-Thr-Thr 237292.5 196474.0625 149459.5938 207029.7656 178547.8281 149120.8438 127097.9844 67389.20313 44388.24219 0 0 0 0 0 0 0 0 0 PIPES 25108222 21372334 15396348 22792830 18808256 14796850 23819076 17949292 16423367 21399474 21646146 14824399 20062932 18304114 13975484 22367424 19999990 14481496 N-Acetyl-L-leucine 2 222882.0625 234317.2969 306132.25 646478.3125 539587.5625 449004.1875 210969.6719 235791.25 214271.1875 300744.7188 259546.3125 326240.0938 308552.0625 415387.8438 345891.125 570105.4375 514740.2188 627872.5 PI(36:4) 1034779.75 930916.5625 913055 953901.3125 816517.25 823823.5 1060739.75 1008521.938 776004.8125 436055.8125 343695.9375 277122 569348.625 351849.875 305389.2813 491677.375 380098.8125 0 Fagomine 2 1262978.625 1039420.313 886918 1128133.5 896402.4375 816454.875 1187817.5 906729.8125 880352.1875 424194.4375 426502.3438 354853.4063 464399.6875 381655.625 362359.25 433174.6875 466822.5625 396400 2-Octenedioicacid 204212.3594 124143.375 148505.6875 131687.6094 134530.8438 157300.1094 161558.9375 122652.3203 142607.0156 128007.9531 127228.8984 153700.7656 151378.0938 189311.25 173238.2656 146975.8438 114574.5625 195052.375 Asp-Gln 36443.95703 35287.93359 41217.82813 38009.71875 31235.60547 30815.1582 70665.75781 60194.54688 64227.16406 168519.25 171494.7969 136433.5469 78576.34375 75983.54688 77549.38281 187357.8281 191933.375 175225.2656 2,7-Anhydro-alpha-N-acetylneuraminic acid 6930338 6009868.5 4761318.5 6297634.5 5011986 4331614.5 6837387.5 6669789 4568796 10474634 9284758 7662379 11333752 9218474 7768487.5 11743178 10409720 8307926.5 [PC (15:1)] 1-(1Z-pentadecenyl)-sn-glycero-3-phosphocholine 324954.4688 286788.2188 292548.4063 251985.7344 217104.0156 329297.875 269671.9688 227589.1875 255108.5 217399.0625 233480.4531 165673.2188 148063.6563 136235.625 135719.4531 208884.1875 243950.5625 252336.2188 Glycerophosphoglycerol 566901.75 423855.875 654154.375 482273.4063 358572.375 597645.375 505935.3125 418986.9688 609980.0625 1508937 1473222.625 1392265.375 1410146.75 1543893.625 1300021.25 1358608.5 1786614.75 1715320.625 nocardicin G 166317.6719 123741.1484 157405.5781 128078.9766 139504.125 122940.7344 306047.5625 261506.375 237285.4375 0 0 0 0 0 0 0 0 0 Gentisyl alcohol 89998.54688 72135.67969 69453.96094 61389.93359 57396.26563 82407.61719 82092.27344 78706.17969 82465.00781 90668.96875 118597.3203 95115.17969 91491.64063 87845.4375 84015.19531 98385.39844 96236.19531 92060.16406 sn-glycero-3-Phospho-1-inositol 45542.36328 29561.26172 41608.84766 39895.80469 32319.19727 28735.25781 38525.09375 33393.24219 30394.62109 339463.375 382320.25 313697.4688 325666.625 309222.3438 323503.9063 380115 319300.25 310775.8125 [ST hydrox] 3alpha-hydroxy-5alpha-androstan-17-one 3-sulfate 249693.5156 248302.875 248062.3438 234136.2969 190496.6719 220590.6094 236626.6875 249143.1875 158440.7656 209816.7813 211231.3281 181078.9375 119834.4063 201301.3906 220918.7031 206165.2813 249541.5313 124916.6484 7E,9E,11-Dodecatrienyl acetate 1047879.25 986571.125 1132998 844107.3125 1005333.25 886143.8125 992848.6875 892727.875 958147.1875 1057406.25 1014747.375 1041441.063 686548.5625 824375.875 809207.8125 1051439 1029605.375 1101056.875 (1S,2R,4S)-(-)-Bornyl acetate 538414.375 405525.75 473537.75 409031.7188 407998.5313 400325.9063 201675.3281 193197.2813 208375.1406 697299.0625 668403.0625 677245.1875 543852.4375 515078.2188 514828.875 684994 761711.375 658276.4375 [FA (14:2)] 5,8-tetradecadienoic acid 60308.83203 33781.74609 36689.67188 42051.00781 37903.16016 31888.23438 29079.13477 29541.05859 27736.12305 34860.66016 44398.78125 0 42543.73438 74392.10156 37870.66016 0 44328.59375 49218.66016 N-Butyryl-L-homoserine lactone 2 342636.3125 368157.3125 419100.9688 485996.4688 353007.5625 293904.0938 273563.9375 300640.7813 307684.8438 241108.3438 407534.8438 339836.4063 374375.75 518275.5625 450640.2813 414918.75 261827.8594 364130.2188 N-(2-hydroxypentadecanoyl)-4,8-sphingadienine 171348.1406 157495.2813 155683.1406 148169.3906 148228.0625 115766.9375 136074.6563 122413.8203 119819.4531 59456.67969 0 0 0 0 0 85918.57031 98687.13281 73749.82031 N-Glycolyl-D-glucosamine 53307.67969 56269.05859 64401.77734 51593.17969 48581.41016 47692.05859 78855.13281 77856.25 68049.49219 168192.8281 223548.3438 194073.1094 367099.625 429309.9688 406109.7813 570841.5625 600793.625 575323.4375 PA(36:1) 396783.4375 369858.625 342344.9063 322465.5938 333937.4688 269400.0313 426959.2188 296747.0313 269931.3125 0 0 0 0 0 0 0 0 0 Ethyl 3-oxohexanoate 201720.125 262349.0313 218456.2656 192183.2031 146528.9531 223077.7813 141316.7188 143349.0625 206422.75 126089.0938 101092.4063 179974.9219 141916.5938 172851.8125 292126.9063 217570.9531 211988.2344 192314.1094 1-naphthalenesulfonamide, n-(6-aminohexyl)-5- chloro- 228246 207079.5781 265268.0625 193031.0313 191999.6406 191557.9063 153491.4375 116605.1406 135649.5625 0 0 0 0 0 0 0 0 0 Thr-Ala-Ala 26483.70508 37485.39844 38337.69141 25988.55859 30138.20313 26933.92773 30565.93164 32436.18359 26904.19531 118722.3125 111598.9375 117414.1094 82636.32031 102437.6094 99598.92188 100076.1953 97029.89063 106864.8594 N-Undecanoylglycine 2 331434.4688 290378 324534.6875 269567.4688 246671 247764.2344 296484.5 226258.3438 239087.6563 166938.0781 199800.0469 216397.6094 376491.2813 286598.1563 292074.5313 251174.2656 242324.0313 256253.5625 [PE (16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine 253810.7656 215869.125 256831.9219 203185.5156 181488.0469 201382.4375 154106.3438 144530.7813 168188.3594 108577.6484 128100.2813 97144.05469 51688.20313 42415.13672 60253.90625 103628.8906 103449.125 128400.8438 Asn-Asp-Gly 33196.94531 37220.51953 26461.27734 30702.39453 23110.30469 24059.16211 26705.96094 28023.53125 19561.50781 284345.625 314845.8125 317575.8438 231973.6563 209650.875 238832.3438 273820.125 256079.4063 268387.4063 8-keto-7-aminoperlagonate 1117322.875 1086263.5 1319193.75 895248.1875 979102.4375 940158.5625 1145522.25 690489.875 787975.4375 755090.25 820375.3125 1202373.5 1558209.25 1469534.625 1565187.25 1308455.125 1160666.875 1044289 1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one 145170.1094 136973.3125 116499.2188 102452.4297 125286.1172 89490.98438 104561.9297 107940.5313 100478.7969 107550.125 136222.7031 126715.7422 156218.25 162321.0625 132054.375 260115.5938 198362.5781 203864.9219 10-Hydroxydecanoic acid 145891.375 130810.0781 202317.7188 121841.8984 98023.69531 158679.0625 150934.2969 130567.0469 154867.9688 150070.0938 177832.0469 220860.25 232362.4531 195351.25 266711.9688 256647.3594 320744 335350.5938 Botrydial 915897 882834.75 804939 694757.5 688345.1875 669997.5625 800285.0625 764238.8125 673284.125 831460 682194.4375 669645.75 640744.5 663422.5 618990.4375 750408.6875 767006.4375 686609.75 dihomocitrate 9476.267578 7411.978027 5425.816895 5201.38623 5533.942383 6840.399902 5497.797363 9955.339844 6620.02002 58608.21875 90992.11719 68603.85156 100686.0703 98951.47656 89892.41406 86487.14844 71539.92188 93617.91406 [PC (7:0/8:0)] 1-heptanoyl-2-octanoyl-sn-glycero-3-phosphocholine 103288.2656 141477.3125 109585.8594 99664.0625 76511.78125 102808.4375 34958.91406 46502.03516 0 87910.96875 116345.0625 117170.8438 835309.6875 859590 764738.1875 245596.5 238035.5938 255454.6719 omega-Cyclohexylundecanoic acid 674960.6875 634983.8125 730283.8125 568563.5 469917.1875 561550.3125 664142.5 473791.8438 510310.6875 2339953.75 2190077.75 2352619.75 1802134 1930893.375 1763439.75 2158325 2181928.5 2147824 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid 127636.7969 108862.0313 112068.9766 88065.07813 79855.57813 103949.5469 52145.3125 51530.59375 61798.31641 40512.33203 38507.66016 36361.47266 102162.1328 69951.73438 108980.9063 98738.76563 68259.66406 88499.20313 N-hydroxyisoleucine 36102.44922 18409.50586 16364.18848 34290.84766 0 20574.34961 26767.26758 21343.79297 20370.94141 153459.625 133461.5313 134452.7969 120074.4219 140521.1719 151981.0938 148022.5938 190803.1563 204580.0781 [PR] 9-Hydroxy-helminthosporol 185931.1094 101159.4063 146709.5938 85453.3125 112844.2734 134387.7813 44792.51953 80306.8125 64078.03125 127480.0469 131676.2813 132920.2031 165734.2969 200203.4688 163416.9219 212395.4688 239725.0625 178956.2656 Ala-Ser-His 127654.3516 96171.17188 138830.5156 94868.92188 95290.26563 87959.96094 212794.2969 200164.75 202151.125 210351.1406 171084.7969 178929.5156 151399.7031 119222.625 182276 302088.0938 273450.3438 238661.7969 Ala-Asn-Asp 45266.98828 29260.39648 37867.84766 23774.78906 25607.49805 35820.63281 28469.35742 34828.89453 31402.79297 101900.1563 93423.28906 101778.3359 102504.2813 98866.50781 95436.26563 109293.7813 110247.1797 86017.03125 Cer(d18:2/16:0) 53136.81641 0 31202.875 63736.46094 0 0 64034.32422 72575.60156 0 454390.875 440850.9375 321355.4063 407547.1875 382837.5625 283728.5938 478918.6875 414783.2188 279296.5625 [FA methyl(14:0)] 12-methyl-tetradecanoic acid 2689074.25 2118317.5 2296854.75 1777977.25 1814498.75 1746584 1790165.5 1627858.875 1831364.25 3633817.5 3564284 3223100.25 3885142.25 3696568.75 4009694.5 4073600 3902596.5 3785940.25 (9Z)-Tetradecenoic acid 237147.7188 220337 302629.375 211768.6719 184982.4844 157013.4688 149674.2969 146013.5 174998.6406 88095.38281 147310.6719 135368.8125 261525.0781 217746.0313 245538.6719 245813.6875 223245.7969 208266.5 Cyclohexane-1,3-dione 61524.36719 74318.5 47092 47372.55859 45695.05469 34310.80078 28061.85352 37297.58984 29072.05469 39333.01953 45614.64453 63644.94141 117079.0781 143961.125 129040.2344 117305.3516 106554.3594 79817.79688 [FA dimethyl(13:0)] 2,5-dimethyl-2E-tridecenoic acid 138597.875 113878.3359 110064.4453 99603.08594 74664.73438 74658.17188 89538.36719 113325.9453 49208.47656 69883.03906 65397.9375 104092.375 311801.1563 283845.25 379918.5625 166621.7344 127883.9219 87010.25781 [FA oxo(16:0)] 3-oxo-hexadecanoic acid 739657.75 773425.1875 723720.6875 586429.0625 489246.1875 435440.4375 363457.6875 387482.1875 375029.5313 786789.4375 738951.75 843925.0625 2541888.75 2631422.5 2188612.25 1270766.75 1283234.25 1186230.875 Ethyl (R)-3-hydroxyhexanoate 124735.5 142817.8594 158917.6563 96050 90759.76563 101286.5078 129855.6094 118059.1328 106313.7188 131966.5313 118729.7422 151153.8281 181302.1875 202985.125 193729.6406 184159.1719 192849.1563 201838.75 [FA (8:1)] 2Z-octenoic acid 243523.4219 241620.6563 300328.9688 177175.5625 198042.125 154038.4688 131609.6563 136777.125 138666.3281 237121 218684.2656 225353.3594 451925.0625 513350.6875 557033.875 612365.6875 592939.875 672715.5625 Glutarylglycine 43392.04688 24417.41797 45758.50781 33561.45313 24904.32422 18008.26563 43111.28125 25647.57031 21568.88477 102293.1563 147555.5625 113164.9688 229368.2969 225279.6563 205038.5 241360.5313 297254.4375 259582.4375 16-hydroxypalmitate 541342.25 568509.8125 513680.6875 318691.0313 373354.0313 391444.4688 319978.3125 288282.0625 312166.7188 334952.2188 392135.4688 333580.4688 939600 998720.5625 925735.8125 823312.625 832078.75 804840.25 PS(13:0/12:0) 215919.9688 173429.6875 194098.9219 138118.625 116606.7422 130693.7109 174302.6875 165626.3281 156133.8281 155079.9688 177813.1406 195457.5781 130022.3438 145202.1719 103203.8516 382563.5313 318144.9063 316578.25 Brassicanal A 441507.7813 371762.75 411116.5938 284814.5313 271094.375 236292.8438 230897.4531 238909.8906 238629.3906 278348.0938 250970.3594 245587.6563 654774.5625 358204.6563 427549.9375 1536681.375 1265669.625 1398414.875 N-hexanoyl-D,L-homoserine lactone 58621.25781 37427.87891 63724.53906 27529.38672 30132.68359 43369.35938 23275.16797 29255.92188 19973.92969 44540.05469 26424.69336 25589.05664 404722.0625 254848.5313 247829.5 244951.625 225746.8906 208384.9063 [FA hydroxy(18:0)] 2S-hydroxy-octadecanoic acid 772130.3125 702775.1875 688726.4375 481728.0625 468314.0938 417319.6875 310427.125 347292.5 344584.4063 503136.625 493579.2188 456087.625 1047502.5 802566.1875 857401.3125 1089358.375 897166.6875 936030.875 Stealthin C 819587.0625 1217873.5 1210601.25 566711.3125 771576.4375 695911.5 384312.5313 549680 485921.1563 249478.2188 271261.0313 403329.0938 2114528 1891257.375 1873715.25 1073307.75 1124203.5 1428550.125 [FA oxo(5:1/5:0/4:0)] (1R,2R)-3-oxo-2-(2Z-pentenyl)-cyclopentanebutanoic acid 79288.04688 86325.28906 90569.10938 67109.14844 57780.24219 27371.14258 29265.45313 57433.59375 47182.11719 63423.83984 64489.16016 72190.6875 79710.23438 57377.77344 49394.11719 218625.0156 252423.625 203247.7969 [FA oxo(7:0)] 2-oxo-heptanoic acid 642208.125 796283.75 968552.125 441034.0938 497327.7188 478744.9688 204397.0938 186910.2188 263002.5 687267.0625 688874.625 754583.4375 578592.125 754841.125 759623.625 1590109.125 1963584.75 1917113.875 Xylobiose 53446.48047 0 0 31284.13086 0 0 80062.45313 117068.7891 63955.89844 0 0 0 0 0 0 187559.1875 88430.36719 129208.6328 ethyl-(2R)-methyl-(3S)-hydroxybutanoate 498924.0938 522897.375 614682.1875 297434.9063 313176.3438 337741.6875 455875.0313 400371.3125 355848.5625 351201.1563 387747.6875 486807.9375 535814.875 509066.8438 565937 906614.75 889598.75 983307.5 Glu-Ser 53838.44531 0 33894.67969 0 0 48243.42188 0 0 10921.34668 957483.3125 914521.5625 749831.875 543527.0625 527336.0625 464055.75 817061.625 812247.4375 676347.25 (+/-)-6-Hydroxy-3-oxo-alpha-ionone 61596.22656 29645.38477 45277.32031 28801.9668 25171.22266 20355.44141 27507.49805 23945.85547 30085.66406 62115.05078 39599.72266 30480.12695 92448.17188 99935.99219 74944.98438 109361.7266 105919.2188 63717.89844 [FA hydroxy(11:2/11:2)] 2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-5E,10-undecadien-1-ol 98118.28125 89615.63281 116157.1953 56911.04688 50750.33594 53606.67188 74162.96094 67579.89844 100539.5625 51180.375 63969.04688 63899.29297 109214.9531 106149.7266 69980.29688 168231.7969 112230.7734 82508.34375 3-Hydroxydodecanedioicacid 316424.875 300216.4688 304025.8125 175785.9063 158095.5156 130261.5234 150770.1875 132780.375 150646.625 204832.6094 208212.7813 250709.0156 161230.8906 197826.1094 185595.25 539350.875 441811.1875 473966.4688 [PS (10:0)] 1,2-didecanoyl-sn-glycero-3-phosphoserine 323442.6563 369915.125 276304.8125 188967.2656 133395.4063 162029.5156 215643.2188 162853.4531 235592.75 279616.8438 274228.125 230501.8906 187912.9688 189059.0156 161356.3594 471126.2188 444879.625 467385.7813 [PR] 2-methylbacteriohopane-32,33,34,35-tetrol 0 35907.71094 34148.07031 0 0 34992.97656 0 0 0 27559.06641 60608.66406 66887.0625 72735.14063 103543.0469 72359.60156 0 90275.25 78063.22656 10-Oxodecanoate 165589.5781 146170.625 174256 87283.55469 63495.01953 91667.28906 98444.07813 79258.65625 66794.17969 135103.875 109947.7734 152716.0625 99891.99219 152044.375 181748.3125 290701.9063 308875.3438 328048.125 [FA (10:1/2:0)] 2E-Decenedioic acid 285035.4375 194149.2813 223533.0313 132595.4219 87203.50781 116210.7578 134224.8594 93623.28125 113994.2109 161197.875 152984.6094 159337.9063 168778.6406 182627 212905.25 406415.625 381830.5 350890.7813 3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid 145959.2656 149979.8906 131311.4219 65963.4375 52514.1875 64832.44141 58927.04297 69308.55469 59193.25781 116283.6172 112626.1484 96910.05469 608589.5625 579398.0625 469979.5625 433259.9688 366236.7813 375400.4063 Neuraminic acid 581398.3125 639094.25 555796.5 291229.5938 212626 215933.3438 686422.4375 799945 790107.75 463995.8125 458560.3125 507256.7188 833922.0625 870330.625 930521.25 1191592.625 1332828.75 1198791.25 [PC acetyl(18:2)] 1-(9Z,12Z-octadecadienoyl)-2-acetyl-sn-glycero-3-phosphocholine 195321.4688 143278.7813 161946.125 85187.21094 57057.625 54396.46094 42800.11719 49916.17578 55918.91016 215140.5313 250677.375 223426.8438 400766.5313 455139 410158.4375 487343.7188 426642.8125 461775.375 Dodecanedioic acid 169742.9375 177099.0625 163628.8906 62136.01563 57551.46094 48865.67188 258200.4531 200598.9375 191342.0313 138906.0156 145250.7031 133326.6406 122357.9219 135303.0156 92193.83594 324512.375 340080.7188 363115.75 n-Acetylasparagine 19318.29883 15427.31738 21739.44141 13155.23828 0 0 41265.19922 16293.44238 15601.63086 54825.73438 48380.08594 47265.17578 51631.13672 46849.69141 48904.06641 58798.57813 92037.97656 80794.35156 Aspidinol 41766.625 54829.58203 49513.51563 0 0 0 0 0 22986.0918 0 0 28444.80469 55621.91797 60938.83984 98873.14063 160770.8906 142135.375 134780.2813 N-oleoyl threonine 69992.45313 42964.96484 0 0 0 0 0 0 0 0 0 0 290537.3125 355779.25 270818.1875 127599.0625 122184.5469 126708.2188 3-(ADP)-glycerate 0 13454.63379 0 0 0 0 0 0 10350.66016 40936.00391 44161.66406 34398.97266 128649 118803.3906 139365.0625 109643.4922 132768.0156 112391.7578 Asp-Gly-Tyr 0 0 0 0 0 0 0 0 0 101334.7266 99503.35156 87419.58594 88108.52344 75386.66406 71542.64063 100218.9063 105059.6016 99350.57031 Leu-Ala-Asp 0 0 0 0 0 0 0 0 0 117881.625 136424.9063 161231 159299.2188 152665.3281 104896.9531 132960 129540.2656 160894.2813 Asn-Asp-Asp-Pro 0 0 0 0 0 0 0 0 0 414543.875 406492.9063 284022.0313 495731.6875 383375.8438 332954.8125 505488.5313 368037.3125 302387.1563 [Fv Methyl,trimethoxy,hydrox] 3,4-Methylenedioxy-2,4,6-trimethoxy-beta-hydroxychalcone 0 0 0 0 0 0 104529.8359 93618.25781 96121.25 824052 795543.8125 918390.9375 0 0 0 605288 565327.75 560633.1875 Hymexazol O-glucoside 0 0 0 0 0 0 0 0 0 1734967.625 1603759.25 1239805.25 1975698.125 1678600.5 1263744.375 2028436.25 1647339 1564910 4-Nitrophenyl-3-ketovalidamine 0 0 0 0 0 0 0 0 0 253996.4688 214160.5781 241259.0469 126337.6094 112692.1797 87065.78906 245434.9688 216079.2813 174868.2969 2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate 0 0 0 0 0 0 0 0 0 85979.71094 89086.60938 84119.5 71973 41108.53516 51463.98438 159070.5313 135478.3281 107954.4375 Asp-Gly-Ser 0 0 0 0 0 0 0 0 0 128680.9453 155486.5156 91555.13281 108683.3828 156329.2813 81124.26563 118516.5156 127245.2188 122555.9766 N-Acetylgalactosaminate 0 0 0 0 0 0 0 0 0 736615.5 736021.5 576717.875 824817.5625 691964.625 638731.75 898366.5625 745169.1875 618629.3125 (-)-jasmonoyl-L-valine 0 0 0 0 0 0 0 0 0 0 0 0 187400.3906 291818 289158.375 148017.5313 67735.29688 165714.8594 PG(40:8) 0 0 0 0 0 0 0 0 0 317609.125 417187.7188 357755 401995.9375 309214.5625 289614.4688 264588.625 217472.25 223126.9375 sinapoyltyramine 0 0 0 0 0 0 0 0 0 155459.9375 188832.7344 137073.5469 163534.5781 173240.1719 219390.2969 168757.7188 179744.5 170027.7969 Val-Asp-Ser 0 0 0 0 0 0 0 0 0 107126.0313 106256.625 94419.67188 119083.9375 98411.04688 98623.58594 132533.7188 150557.9531 111470.0781 Met-Ala 0 0 0 0 0 0 0 0 0 351059.2813 447183.4375 562550.3125 0 0 0 238494.5156 269867.625 404017.8438 nonulose 9-phosphate 2 100528.9688 93338.29688 90303.14844 98058.78906 92628.05469 92798.25 119121.0391 108462.3594 103358.4219 495048.1563 499162.0313 470227.4375 332158.5 320327.8125 306964.6563 544142.5 468799.125 459009.1563 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID 2,3-Bisphospho-D-glycerate 18.11897433 C01159 Sucrose 14.88135403 C00089 D-Fructose 1,6-bisphosphate 17.76309756 C00354 3-Phospho-D-glycerate 16.71888783 C00197 Phosphoenolpyruvate 17.37242829 C00074 UDP-glucose 16.09285482 C00029 Benzoate 7.409190517 C00180 Citrate 17.89231851 C00158 Pyruvate 7.98386139 C00022 6-Phospho-D-gluconate 17.4771367 C00345 D-Ribose 5-phosphate 15.22520022 C00117 GDP-mannose 17.93791257 C00096 myo-Inositol 16.96899956 C00137 Glutathione 13.92350954 C00051 D-Glucose 14.73953274 C00221 D-Fructose 12.848369 C00095 Phenylpyruvate 4.703501287 C00166 L-Aspartate 14.6433192 C00049 Decanoic acid 4.0660057 C01571 Oxalate 17.49527225 C00209 (R,R)-Tartaric acid 16.94552132 C00898 Taurine 14.92027376 C00245 Fumarate 14.7608308 C00122 Phenylacetylglycine 4.824708422 C05598 D-Sorbitol 13.92128727 C00794 2-Oxoglutarate 15.35135908 C00026 Hexadecanoic acid 3.793375738 C00249 sn-Glycerol 3-phosphate 14.68884753 C00093 UDP-N-acetyl-D-glucosamine 14.81721634 C00043 Tetradecanoic acid 3.845682699 C06424 D-Gluconic acid 13.48671778 C00257 (S)-Malate 15.82442084 C00149 [FA (8:0)] octanoic acid 4.349274454 C06423 FAD 11.19496882 C00016 Phthalate 13.61907826 C01606 Orotidine 12.20845877 Hexanoic acid 4.76947787 C01585 5beta-Cyprinolsulfate 3.936684844 C05468 Urate 12.49947702 C00366 3-Phospho-D-glyceroyl phosphate 15.6639721 C00236 Glycerol 10.29867783 C00116 [PR] Tretinoin/All-Trans Retinoic Acid 3.947329993 C00777 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 12.3391338 C01620 4-(2-Aminophenyl)-2,4-dioxobutanoate 7.413209974 C01252 4-Methylpentanal 4.194767726 C02373 3-Sulfino-L-alanine 14.22200791 C00606 3,6,8-Trimethylallantoin 13.05630054 C16362 dATP 15.43068074 C00131 (S)-1-Pyrroline-5-carboxylate 14.89706852 C03912 Gentisate aldehyde 4.785461819 C05585 2-Formaminobenzoylacetate 4.982896075 C05835 D-Sedoheptulose 7-phosphate 15.9315475 C05382 N-Acetylneuraminate 13.18239482 C00270 D-Glycerate 11.7669498 C00258 D-Proline 24.17565184 C00763 2-Oxoglutaramate 7.546246523 C00940 5-Acetamidopentanoate 7.411103012 C03087 [PE (18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine 3.868568277 C00350 Acetyl-CoA 12.07006829 C00024 L-Histidinol phosphate 13.93597565 C01100 (S)-2-Aceto-2-hydroxybutanoate 13.46846267 C06006 [PS (18:0/22:6)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine 3.641858742 C02737 [FA hydroxy(7:1/2:0)] 2,4-dihydroxy-2-heptenedioc acid 10.71272044 C06201 Sulfoacetaldehyde 11.10332448 C00593 (R)-2,3-Dihydroxy-3-methylbutanoate 8.689525193 C04272 [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid 14.19925421 C03656 [FA oxo(4:0)] 11-oxo-5Z,9,12E,14E-prostatetraenoic acid 4.067060256 C14717 L-Aspartate 4-semialdehyde 13.11912641 C00441 Butanoic acid 7.415586724 C00246 (3R)-beta-Leucine 13.89791157 C02486 UMP 14.79920986 C00105 2-Hydroxybutane-1,2,4-tricarboxylate 16.97978351 C01251 ADP 14.80991224 C00008 [FA (18:1)] 9Z-octadecenoic acid 3.758274481 C00712 (R)-3-Hydroxybutanoate 7.858494928 C01089 N-Acetyl-D-glucosamine 12.11731747 C00140 Indole-3-acetaldehyde 4.480790933 C00637 UDP-glucuronate 18.86859564 C00167 2-Hydroxyethanesulfonate 10.6700773 C05123 alpha-D-Glucosamine 1-phosphate 15.15128039 C06156 Indole-5,6-quinone 5.448583579 C05579 XTP 14.19770925 C00700 GMP 16.39856762 C00144 L-Rhamnose 11.86754222 C00507 GDP-L-fucose 17.31727051 C00325 (S)-3-Methyl-2-oxopentanoic acid 4.74791225 C00671 S-Sulfo-L-cysteine 16.62635218 C05824 alpha-D-Glucose 22.84381013 C00267 5-Dehydro-4-deoxy-D-glucarate 15.10560376 C00679 O-Acetyl-L-homoserine 11.05096295 C01077 L-Dehydroascorbate 17.66942185 C05422 [FA trihydroxy(18:1)] 9S,12S,13S-trihydroxy-10E-octadecenoic acid 4.395887348 C14833 D-Mannose 6-phosphate 14.84969202 C00275 D-Glucarate 16.78227863 C00818 Progesterone 3.900373339 C00410 [FA (18:2)] 9S-hydroperoxy-10E,12Z-octadecadienoic acid 3.865259494 C14827 (R)-S-Lactoylglutathione 15.79451421 C03451 D-Xylonolactone 14.82876622 C02266 (S)-Lactate 9.40721536 C00186 [FA (18:2)] 9Z,11E-octadecadienoic acid 7.322869429 C04056 Quinate 12.68717832 C00296 3-(4-Hydroxyphenyl)pyruvate 7.681496925 C01179 alpha-D-Glucosamine 1-phosphate 2 11.9882061 C06156 beta-D-Glucose 26.42916025 C00221 Ascorbate 15.01768904 C00072 D-Mannose 25.31756766 C00159 Homogentisate 10.73849396 C00544 D-Galacturonate 14.35672201 C00333 Hydantoin-5-propionate 15.15116342 C05565 5-Acetamidopentanoate 2 11.91618977 C03087 [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid 2 12.62464727 C03656 2(alpha-D-Mannosyl)-D-glycerate 14.21388718 C11544 3-Phosphonopyruvate 15.88967402 C02798 Phenol 5.942886533 C00146 Tetracosanoic acid 3.675131554 C08320 [FA (22:4)] 7Z,10Z,13Z,16Z-docosatetraenoic acid 3.721345899 C16527 [FA (20:0)] eicosanoic acid 3.721054209 C06425 3-Sulfolactate 17.32563292 C16069 Abscisic acid glucose ester 4.359858031 C15970 homovanillate 8.789861889 C05582 Succinate 14.86984997 C00042 N2-Acetyl-L-aminoadipate 12.10004427 C12986 Mesaconate 11.42034136 C01732 D-Galactose 24.226259 C00124 3-Dehydroquinate 14.07820021 C00944 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 14.66635927 C04796 L-Noradrenaline 13.73143817 C00547 D-Alanyl-D-alanine 11.11332472 C00993 2-Dehydro-3-deoxy-D-gluconate 12.10267619 C00204 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al 3.952326394 C01301 N-Acetylmuramate 11.59819559 C02713 [FA oxo(12:1)] 12-oxo-10E-dodecenoic acid 4.041198109 C16309 L-Cysteate 15.32979469 C00506 Hydroxypyruvate 15.46160171 C00168 2-Oxosuccinamate 8.813233576 C02362 LysoPC(20:3(5Z,8Z,11Z)) 3.824425607 C04230 [FA (22:0)] 13Z-docosenoic acid 3.70960738 C08316 Iminoaspartate 9.968733317 C05840 Melibiitol 13.85658205 C05399 3,4-Dihydroxymandelaldehyde 15.01326346 C05577 5,6-Dihydroxyindole-2-carboxylate 7.413560862 C04185 Asn-Gly 12.85239063 Sulmazole 7.811060044 C13749 [FA (14:0/2:0)] Tetradecanedioic acid 4.13338501 C11002 N-Acetyl-L-leucine 7.408579872 C02710 2-(sulfomethyl)thiazolidine-4-carboxylate 15.97342187 uridine-5-diphosphate bromoacetol 18.02171848 Cantleyine 4.799109813 C09933 Glu-Cys-Cys 11.49791357 dTDP-3-oxo-4,6-dideoxy-alpha-D-glucose 10.16924776 C06618 Flaccidin B 4.829686674 C08943 Capryloylglycine 7.379727018 L-Cysteinylglycinedisulfide 15.01268457 Farnesoic acid 3.887055908 C16502 12-Hydroxydodecanoic acid 4.298216045 C08317 [GP (20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate 4.105440636 2-oxosuberate 14.88635245 C16589 perchlorate 6.090334822 ethanedisulfonate 10.42713503 D07330 HEPES 10.5281793 L-Erythrulose 10.43609054 C02045 2-Ethylhexyl phthalate 3.854516238 C03343 L-Hypoglycin 12.77879533 C08287 N-Acetyl-D-glucosamine 1,6-bisphosphate 16.596247 C04461 Sulcatone 4.126535437 C07287 Met-Gly-Arg 13.18192103 PS(19:1(9Z)/22:2(13Z,16Z)) 3.933960944 CAI-1 3.893814148 C16640 5-Deoxy-5-aminoshikimic acid 19.65427213 C12121 [FA (11:0)] undecanoic acid 3.996659899 N-Glycosyl-L-asparagine 14.11931237 C03411 [PS (20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine 4.09324754 Arecoline 4.721362009 C10129 [FA methyl(19:0/2:0)] 13-methylnonadecane-1,2-diol 4.063748093 Norepinephrinesulfate 18.67989163 Vinylacetylglycine 14.38470588 3,4-dihydroxybenzylamine 7.424162462 Apiole 4.229775747 C10429 sodium dodecyl sulfate 3.655797892 Otonecine 7.409791374 C10356 Ala-Asp-Asp 16.76408036 [FA (13:0/2:0)] Tridecanedioic acid 4.808469626 3-sulfopropanoate 16.26064025 Glycylproline 13.42215464 Laudanosine 3.790040783 C09558 (L-Seryl)adenylate 13.65038711 C05820 Pentanoate 4.826240295 C00803 nonulose 9-phosphate 16.3938399 Glu-Asp-Cys 11.34152157 2-Deoxymugineic acid 16.42090621 C15485 2,2-Iminodipropanoate 9.28994027 C03210 Glu-Leu 10.83217662 Asp-Asp 17.15169671 Ecgonine 11.01628286 C10858 CoA-glutathione 16.75938181 C00920 4-Methylene-L-glutamate 13.28659512 C00651 Aspartyl-L-proline 15.22175385 5D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone 13.75669329 C01295 Vanilpyruvicacid 4.840498101 Cardiospermin 12.9881462 C08328 momilactone A 3.980166186 C18015 4-Hydroxyhexan-3-one 7.295139058 C02948 Arg-Leu-Val-Asn 21.68590165 Phenolsulfonphthalein 7.390574043 C12600 [FA (11:1)] 10-undecenoic acid 4.014645772 C13910 Glu-Met-Met-His 14.21401643 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 12.91787267 C04544 (6Z)-Octadecenoic acid 6.002920268 C08363 ancymidol 4.449309285 Fagomine 12.07788674 C10144 hydrogen iodide 9.023740931 C05590 PI(36:2) 3.674680545 N3-fumaramoyl-L-2,3-diaminopropanoate 14.6044357 4-Nitroaniline 12.06429961 C02126 Cys-Met-Pro-His 14.42601517 Monomethyl sulfate 8.242760786 C02704 metabolite 1 4.782226994 Asp-Leu-Lys-Lys 22.05928952 ethylpyruvate 4.843604417 [PI (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1-myo-inositol) 4.151175651 [ST (4:0/4:0/4:0)] (5Z,7E)-(1S,3R,20R,22S)-24a-homo-9,10-seco-5,7,10(19)-cholestatrien-23-yne-1,3,22,25-tetrol 3.970621526 dXMP 15.05817523 N-Acetyl-D-glucosaminate 13.60815283 C01133 alpha-D-Mannoheptulopyranose 12.10324462 C08236 Arg-Cys-Gln-Tyr 14.53687798 Muramic acid 14.1223928 C06470 [FA (13:2)] 3E,5E-tridecadienoic acid 3.8754903 N-Acetyl-D-fucosamine 10.83045973 C15480 [FA (20:0/2:0)] Eicosanedioic acid 3.704954366 [FA trihydroxy(4:0)] 2,2,4-trihydroxy-butanoic acid 16.18132116 [FA hydroxy(6:0)] 4-hydroxy-hexanoic acid 4.815226598 2-trans,6-trans-Farnesal 4.250755268 C03461 [6]-Gingerol 3.917712019 C10462 2-Dehydro-D-xylonate 15.88502994 C02928 penem CGP31608 15.61744596 Quassin 4.535705971 C08778 His-Met-Trp-Ser 12.609089 [PR] Citronellyl acetate 3.946337553 C12298 Glu-Glu 16.79268387 C01425 trans-4-Hydroxycyclohexanecarboxylate 7.403004835 C04404 [FA (17:0)] heptadecanoic acid 3.768823628 (4E)-2-Oxohexenoic acid 4.786297273 C06761 2-hydroxymethanesulfonate 12.96776904 Diethyl 2-methyl-3-oxosuccinate 4.816468122 C04067 L-Ala-L-Glu 13.54646072 glutathione-sulfite 18.90549495 Nonanoic acid 4.173985661 C01601 [FA methyl(6:0)] 2-methyl-hexanoic acid 4.539999815 (2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate 9.556933025 C06326 Capryloylglycine 2 4.707806044 N-Undecanoylglycine 4.491427829 [PS (18:0)] 1-octadecanoyl-sn-glycero-3-phosphoserine 4.093026788 Cys-Thr-Ser-Tyr 10.01238902 Dehydrojuvabione 3.711209962 C09657 Glu-Asp-Met 15.03814012 2-Oxooctadecanoic acid 3.752289881 C00869 3-acetyl pyridine adenine dinucleotide 16.94925956 [FA dioxo(8:0)] 4,7-dioxo-octanoic acid 10.75295341 Diethyl adipate 4.303080785 C14566 phlorisobutyrophenone 4.15448909 C07351 4-Propylphenol 4.749775934 C14311 Furfural diethyl acetal 4.26365718 C14280 [FA oxo(8:0)] 3-oxo-octanoic acid 4.5252823 penem CGP31608 2 7.741840411 Tauropine 13.31340255 C01616 [FA hydroxy(13:0)] 2-hydroxy-tridecanoic acid 3.998499335 1,4-Bis(2-ethylhexyl) sulfosuccinate 3.589424674 C07874 2-Aminomalonate semialdehyde 10.70862058 C11822 A-Ketoglutaricacidoxime 7.901420539 Zoxazolamine 5.814205043 C13841 N-Acetyl-D-fucosamine 2 8.217878372 C15480 Diethofencarb 4.056531579 C11077 Glu-Cys-Cys 2 16.19997823 [FA hydroxy,trihydroxy(3:0/2:0)] N-(1,3-dihydroxypropan-2-yl)-9S,11R,15S-trihydroxy-5Z,13E-prostadienoyl amine 7.830176152 [FA (20:2)] 15S-hydroperoxy-11Z,13E-eicosadienoic acid 3.731355337 Cys-Met-Met-Phe 12.55013809 (-)-Medicocarpin 14.00257167 C16223 Nitrilotriacetic acid 13.54409786 C14695 (R)-AMAA 8.659579425 C13739 Asp-Asp 2 12.8195013 Glu-Glu 2 13.02297605 C01425 Glu-Met-Cys-His 12.8820527 Leu-Asp-Gly 11.52607077 PG(36:3) 3.541085128 Asp-Met-Cys-Cys 14.32314546 Asn-Gln-Tyr-His 12.2266304 UTP 17.67241661 C00075 LPA(18:2(9Z,12Z)/0:0) 7.364927775 C00416 N-Acetyl-L-phenylalanine 7.398267444 C03519 N2-Acetyl-L-aminoadipate 2 15.31861266 C12986 L-Arabinonate 13.42087283 C00545 [FA hydroxy(20:4)] 15S-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoic acid 3.815943556 C04742 N-Acetyl-L-glutamate 5-semialdehyde 7.416784212 C01250 3-Dehydrocarnitine 13.37404645 C02636 1-(5-Phosphoribosyl)-5-amino-4-imidazolecarboxamide 14.78053131 C04677 LPA(0:0/18:0) 7.381761409 C00416 Cyclic ADP-ribose 13.79301929 C13050 O-Acetyl-L-homoserine 2 12.98795458 C01077 Maleamate 7.369127839 C01596 Sinapoyl aldehyde 4.541617577 C05610 [GP (16:0)] 1-hexadecanoyl-2-sn-glycero-3-phosphate 4.634224795 C00416 2-Aminoacrylate 19.91020047 C02218 4-Oxoglutaramate 16.69484894 C05572 3beta-Hydroxyandrost-5-en-17-one 3-sulfate 3.759665469 C04555 Urea-1-carboxylate 10.77153544 C01010 L-2-Amino-3-oxobutanoic acid 14.16436891 C03508 Icosadienoic acid 3.738502123 C16525 [GP (18:0)] 1-octadecanoyl-2-sn-glycero-3-phosphate 4.51401264 C00416 Oxoamide 5.420949809 PE(14:0/22:5(4Z,7Z,10Z,13Z,16Z)) 3.883783597 C00350 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 19.91435838 C04690 N-Acetyl-D-glucosamine 6-phosphate 14.45496669 C00357 D-Xylulose 14.69150863 C00310 Sulfoacetate 17.83277426 C14179 (S)-Methylmalonate semialdehyde 14.71465464 C06002 N4-(Acetyl-beta-D-glucosaminyl)asparagine 14.60028458 C04540 Sulfoacetaldehyde 2 12.61779069 C00593 2-Acetolactate 14.65585487 C00900 [ST hydrox] 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid 4.589966695 C02528 N4-(Acetyl-beta-D-glucosaminyl)asparagine 2 15.80299898 C04540 1-Aminocyclopropane-1-carboxylate 14.06810775 C01234 [PE (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine 3.891416389 C00350 2-Hydroxy-2,4-pentadienoate 14.66637808 C00596 LPA(0:0/16:0) 7.39328311 C00416 2-Dehydro-3-deoxy-L-arabinonate 12.40692041 C00684 D-Glyceraldehyde 3-phosphate 14.98403848 C00118 2-Hydroxyethanesulfonate 2 7.358446641 C05123 LPA(0:0/18:1(9Z)) 4.606492869 C00416 4-(2-Aminophenyl)-2,4-dioxobutanoate 2 13.74228758 C01252 Sorbitol 6-phosphate 14.85717542 C01096 LPA(0:0/18:2(9Z,12Z)) 4.130383094 C00416 L-2-Aminoadipate 6-semialdehyde 7.429184211 C04076 PE(20:2(11Z,14Z)/18:3(6Z,9Z,12Z)) 3.850685859 C00350 Maleamate 2 14.76099305 C01596 [FA (20:4)] 5Z,8Z,11Z,14Z-eicosatetraenoic acid 3.807348739 C00219 1-Aminocyclopropane-1-carboxylate 2 19.88854713 C01234 Linoleate 3.769770668 C01595 2-Oxoadipate 14.39685784 C00322 3-Methylbutanoic acid 7.408236302 C08262 PE(22:4(7Z,10Z,13Z,16Z)/P-18:0) 3.85066339 C00350 L-Glutamate 5-semialdehyde 13.00132822 C01165 [FA (20:0)] 11Z-eicosenoic acid 3.732586802 C16526 N-Acetyl-L-glutamate 5-semialdehyde 2 14.00770918 C01250 [GP (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate 3.659808213 C00416 Glycochenodeoxycholate 4.569219571 C05466 [FA (18:3)] 13S-hydroperoxy-9Z,11E,14Z-octadecatrienoic acid 3.851340254 C04785 [FA hydroxy(18:2)] 9S-hydroxy-10E,12Z-octadecadienoic acid 3.783816036 C14767 (9Z)-Hexadecenoic acid 3.799986921 C08362 N-Succinyl-L-glutamate 14.89503233 C05931 Oxalosuccinate 16.36929888 C05379 [GP (16:0/18:1)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphate 3.631076229 C00416 5-Hydroxycotinine 7.47978605 N-Formyl-L-methionine 7.41578685 C03145 Octadecanoic acid 3.752110136 C01530 Docosahexaenoicacid 3.725446905 C06429 Docosanoic acid 3.697852352 C08281 L-Glutamate 5-semialdehyde 2 8.371853678 C01165 Orotate(Fragment) 12.19383654 C00295 4-Amino-4-deoxychorismate 13.07107597 C11355 Icosatrienoic acid 3.752073582 C16522 Phenylacetaldehyde 7.424749827 C00601 3-hydroxyacyl group of bacterial toxin 4.204818596 C11548 5-Hydroxyisourate 13.04983414 C11821 (S)(+)-Allantoin 13.75959121 C02350 N-(L-Arginino)succinate 16.4968689 C03406 10-oxogeranial 4.321411204 C17622 9-Oxononanoic acid 4.586600407 C16322 [FA] Methyl jasmonate 4.196247043 C11512 Traumatic acid 4.216224703 C16308 CMP-N-acetylneuraminate 14.9412333 C00128 5-Hydroxyectoine 13.47887845 C16432 7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one 4.24859254 C05453 N-Formyl-L-aspartate 15.28706812 C01044 Phosphodimethylethanolamine 14.58606926 C13482 Abscisic aldehyde 4.303040875 C13455 2-(Acetamidomethylene)succinate 14.52019103 C01215 [FA (24:0)] 15Z-tetracosenoic acid 3.677698684 C08323 CDP 16.78618466 C00112 L-Cysteine 16.10894559 C00097 Pseudouridine 17.2203333 C02067 N-Succinyl-L-glutamate 2 17.25675214 C05931 5-Phenyl-1,3-oxazinane-2,4-dione 4.511756679 C16596 Cyanuric acid 11.64030592 C06554 Salicylaldehyde 3.96020212 C06202 cis-1,2-Dihydro-3-ethylcatechol 11.91996894 C06727 S-(Formylmethyl)glutathione 11.96837623 C14871 N-Hydroxy-1-aminonaphthalene 5.6409693 C14789 (1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene 4.114335347 C14791 cis-3-Chloroacrylic acid 7.671277397 C06615 Dichloroacetate 7.395475873 C11149 hydroxypyruvaldehyde phosphate 12.54777064 Obliquine 4.641412751 C12183 P-DPD 14.84762151 herbicide 14A 11.57782647 Met-Met-Pro-Tyr 17.34558493 PS(P-18:0/17:2(9Z,12Z)) 3.552363111 metabolite 2 14.34479167 PS(40:8) 3.649416342 [PC (17:0)] 1-(10Z-heptadecenoyl)-sn-glycero-3-phosphocholine 4.432966941 [FA hydroxy(11:1)] 2-hydroxy-10-undecenoic acid 4.106726808 Indoxylsulfate 7.419286225 L-Glycericacid 13.36059117 L-Ala-L-Glu 2 14.78574245 phosphinomethylmalate 13.3334148 LysoPE(0:0/20:2(11Z,14Z)) 4.465231877 2-Butyne-1,4-diol 17.85618778 C02497 octulose 8-phosphate 16.02582756 Vinylacetylglycine 2 7.369363094 2,3,5-Trihydroxytoluene 14.84536388 C03338 Ala-Asp-Ser 14.71114762 3-dimethylsulfoniopropionaldehyde 14.62945674 PS(15:0/22:4(7Z,10Z,13Z,16Z)) 3.594237981 Muramic acid 2 12.98831973 C06470 Glucosyl sphingosine 4.554659178 MG(0:0/24:1(15Z)/0:0) 3.611756185 Asp-Ser 15.4834702 Sedoheptulose 13.70354298 C02076 2-Dehydro-D-xylonate 2 12.88424578 C02928 Lys-Asp 16.58522538 PI(38:4) 3.662045012 alpha-(Methylenecyclopropyl)glycine 23.00401696 C08292 Hydroxymethylphosphonate 14.1588455 C06455 PA(36:4) 3.609996166 Benzofuran 4.261381204 C14512 indole-3-acetyl-valine 8.465407521 5-Hydroxypentanoate 7.411303389 C02804 PA(36:3) 3.656282364 6-Acetyl-D-glucose 15.77952844 C02655 3,4-Dihydroxypyridine 19.90296628 C02932 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan 7.389492849 N-Butyryl-L-homoserine lactone 7.418123835 C11837 Clitidine 5-phosphate 13.43067476 C08429 PG(P-16:0/15:1(9Z)) 4.082887282 Camoensine 8.458324033 C10758 ADP ribose 1,2-phosphate 16.43466417 1,2-dioctanoyl-1,2,6-hexanetriol 3.672146897 Cholesterolsulfate 3.588732049 (2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate 2 10.93373349 C06326 melibionate 14.89583844 2-Butenoate 14.65984707 C01771 Ala-Asp 16.05518144 Phenol sulfate 5.176106923 C02180 Tetranor-PGE1 4.559994964 PI(38:5) 3.666715001 Galactinoldihydrate 13.8503126 6-Acetyl-D-glucose 2 14.01298361 C02655 Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate 4.057523103 C11494 Thiopental 8.033128216 C07521 Demethyltorosaflavone D 4.812966883 Glu-Thr-Thr 13.83511482 PIPES 14.19101984 N-Acetyl-L-leucine 2 11.73450342 C02710 PI(36:4) 3.676457831 Fagomine 2 13.14336898 C10144 2-Octenedioicacid 7.301107833 Asp-Gln 17.00572398 2,7-Anhydro-alpha-N-acetylneuraminic acid 12.98489284 C04521 [PC (15:1)] 1-(1Z-pentadecenyl)-sn-glycero-3-phosphocholine 4.471175719 Glycerophosphoglycerol 13.19644854 C03274 nocardicin G 13.85241195 C17355 Gentisyl alcohol 12.85188505 C10792 sn-glycero-3-Phospho-1-inositol 15.83116802 C01225 [ST hydrox] 3alpha-hydroxy-5alpha-androstan-17-one 3-sulfate 3.772632864 C04555 7E,9E,11-Dodecatrienyl acetate 3.918743452 (1S,2R,4S)-(-)-Bornyl acetate 3.935508216 C09837 [FA (14:2)] 5,8-tetradecadienoic acid 3.82695642 N-Butyryl-L-homoserine lactone 2 4.957546836 C11837 N-(2-hydroxypentadecanoyl)-4,8-sphingadienine 3.901451111 N-Glycolyl-D-glucosamine 15.21497172 C03146 PA(36:1) 3.589678378 Ethyl 3-oxohexanoate 7.377532875 C02975 1-naphthalenesulfonamide, n-(6-aminohexyl)-5- chloro- 13.95355456 Thr-Ala-Ala 17.93902737 N-Undecanoylglycine 2 7.327220482 [PE (16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine 4.597940838 Asn-Asp-Gly 15.65096276 8-keto-7-aminoperlagonate 4.821822591 1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one 4.75861349 C04718 10-Hydroxydecanoic acid 4.027718347 C02774 Botrydial 3.88670908 C09622 dihomocitrate 17.37592473 C16583 [PC (7:0/8:0)] 1-heptanoyl-2-octanoyl-sn-glycero-3-phosphocholine 4.79296234 omega-Cyclohexylundecanoic acid 3.78394325 C12100 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid 4.697019176 N-hydroxyisoleucine 8.460362957 [PR] 9-Hydroxy-helminthosporol 3.897057118 Ala-Ser-His 14.49270986 Ala-Asn-Asp 15.12556037 Cer(d18:2/16:0) 3.866242986 [FA methyl(14:0)] 12-methyl-tetradecanoic acid 3.812900637 C16665 (9Z)-Tetradecenoic acid 3.865226166 C08322 Cyclohexane-1,3-dione 4.399335853 C01066 [FA dimethyl(13:0)] 2,5-dimethyl-2E-tridecenoic acid 3.834918564 [FA oxo(16:0)] 3-oxo-hexadecanoic acid 3.773339451 Ethyl (R)-3-hydroxyhexanoate 4.597244977 C03864 [FA (8:1)] 2Z-octenoic acid 4.348771107 Glutarylglycine 8.461041629 16-hydroxypalmitate 3.785166664 PS(13:0/12:0) 4.176897616 Brassicanal A 4.422050014 C11048 N-hexanoyl-D,L-homoserine lactone 4.511086053 [FA hydroxy(18:0)] 2S-hydroxy-octadecanoic acid 3.815741559 C03045 Stealthin C 4.82169889 C12392 [FA oxo(5:1/5:0/4:0)] (1R,2R)-3-oxo-2-(2Z-pentenyl)-cyclopentanebutanoic acid 4.214459769 [FA oxo(7:0)] 2-oxo-heptanoic acid 4.322040085 Xylobiose 14.7377583 C01630 ethyl-(2R)-methyl-(3S)-hydroxybutanoate 4.614501026 Glu-Ser 15.09932631 (+/-)-6-Hydroxy-3-oxo-alpha-ionone 4.360909132 C04223 [FA hydroxy(11:2/11:2)] 2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-5E,10-undecadien-1-ol 4.754454839 3-Hydroxydodecanedioicacid 4.793915733 [PS (10:0)] 1,2-didecanoyl-sn-glycero-3-phosphoserine 4.22681886 [PR] 2-methylbacteriohopane-32,33,34,35-tetrol 3.555066661 10-Oxodecanoate 4.21588438 C02217 [FA (10:1/2:0)] 2E-Decenedioic acid 4.650442814 3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid 4.219741561 Neuraminic acid 14.20493811 C06469 [PC acetyl(18:2)] 1-(9Z,12Z-octadecadienoyl)-2-acetyl-sn-glycero-3-phosphocholine 3.82927069 Dodecanedioic acid 4.117562882 C02678 n-Acetylasparagine 11.19301887 Aspidinol 3.954860271 C10673 N-oleoyl threonine 3.696907397 3-(ADP)-glycerate 16.32327744 C02509 Asp-Gly-Tyr 14.01078596 Leu-Ala-Asp 10.75981845 Asn-Asp-Asp-Pro 14.33869643 [Fv Methyl,trimethoxy,hydrox] 3,4-Methylenedioxy-2,4,6-trimethoxy-beta-hydroxychalcone 4.819839767 Hymexazol O-glucoside 12.86522787 C11102 4-Nitrophenyl-3-ketovalidamine 14.16548123 C03995 2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate 14.11715499 C04641 Asp-Gly-Ser 15.5303863 N-Acetylgalactosaminate 15.14108114 C03408 (-)-jasmonoyl-L-valine 3.843399384 PG(40:8) 3.538750959 sinapoyltyramine 4.108440184 Val-Asp-Ser 12.97364067 Met-Ala 7.382055219 nonulose 9-phosphate 2 14.34432504 METABOLITES_END #END