#METABOLOMICS WORKBENCH darren.creek@monash.edu_20160427_184511 DATATRACK_ID:610 STUDY_ID:ST000403 ANALYSIS_ID:AN000643 PROJECT_ID:PR000315 VERSION 1 CREATED_ON May 18, 2016, 3:54 pm #PROJECT PR:PROJECT_TITLE Metabolomics-based elucidation of active metabolic pathways in erythrocytes and PR:PROJECT_TITLE HSC-derived reticulocytes PR:PROJECT_SUMMARY None 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 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_RBC37_13C_0 CP_RBC37_13C_0_1 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC37_13C_0 CP_RBC37_13C_0_2 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC37_13C_0 CP_RBC37_13C_0_3 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC37_13C_19 CP_RBC37_13C_19_1 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_RBC37_13C_19 CP_RBC37_13C_19_2 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_RBC37_13C_19 CP_RBC37_13C_19_3 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_RBC37_G_0 CP_RBC37_G_0_1 Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC37_G_0 CP_RBC37_G_0_2 Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC37_G_0 CP_RBC37_G_0_3 Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics37_13C_0 CP_Retics37_13C_0_1 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics37_13C_0 CP_Retics37_13C_0_2 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics37_13C_0 CP_Retics37_13C_0_3 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics37_13C_19 CP_Retics37_13C_19_1 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_Retics37_13C_19 CP_Retics37_13C_19_2 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_Retics37_13C_19 CP_Retics37_13C_19_3 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_Retics37_G_0 CP_Retics37_G_0_1 Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics37_G_0 CP_Retics37_G_0_2 Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics37_G_0 CP_Retics37_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 manufacturer's 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 320°C MS:CAPILLARY_VOLTAGE -50V MS:FRAGMENTATION_METHOD None MS:SPRAY_VOLTAGE 3.5kV MS:RESOLUTION_SETTING 70000 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_RBC37_13C_0_1 CP_RBC37_13C_0_2 CP_RBC37_13C_0_3 CP_RBC37_13C_19_1 CP_RBC37_13C_19_2 CP_RBC37_13C_19_3 CP_RBC37_G_0_1 CP_RBC37_G_0_2 CP_RBC37_G_0_3 CP_Retics37_13C_0_1 CP_Retics37_13C_0_2 CP_Retics37_13C_0_3 CP_Retics37_13C_19_1 CP_Retics37_13C_19_2 CP_Retics37_13C_19_3 CP_Retics37_G_0_1 CP_Retics37_G_0_2 CP_Retics37_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 168891 121063 186547 1239528 1031648 1224240 919900 1082854 1610964 2299211 3455958 3495558 2520331 4045943 3917706 6755691 7221750 5869688 Sucrose 105348 57913 44341 84290 78013 75482 583292 424103 431993 116042 127560 121728 75682 91054 69416 289066 268960 288508 D-Fructose 1,6-bisphosphate 300158 267469 300789 792644 717979 681819 877068 1112607 1209409 977149 1164905 1214591 1062099 1384256 1354258 4059846 4121070 3409735 3-Phospho-D-glycerate 1427509 1194293 1185471 2912536 2742687 2827485 3925332 3802089 3804206 2270210 1870199 2515983 2976582 2596493 3182118 4246812 4144949 4624864 Phosphoenolpyruvate 681337 492198 239721 1428730 1505820 602224 2094079 2188410 883990 1122289 975687 488957 1430406 1345419 787872 2051167 1903138 1082931 UDP-glucose 284427 250182 237969 400902 287630 326315 1369584 1254888 1166485 2788793 2352391 2263301 4025468 3375578 3524419 12136044 10660365 10663287 Benzoate 953264 1428860 2131724 1715597 1818490 3135127 1351049 1900463 2211211 1583828 1581696 2194275 1667003 1880918 2402481 1497149 1370399 1725384 Citrate 19420468 17940316 17708700 38719276 36695476 31958448 44339096 44725832 42586388 57049356 54874152 51994596 68272864 62374456 60327784 70370080 64185900 61951620 Pyruvate 1862554 1725706 1989092 3122381 3050581 3289262 3503924 3191280 3407151 1304316 1277516 1336994 1561290 1488182 1597579 1889817 1809213 1863732 6-Phospho-D-gluconate 395476 357572 326656 523270 465815 430161 541015 503626 487912 1696216 1638040 1495472 1879618 1770540 1606819 2661314 2593879 2468938 D-Ribose 5-phosphate 158167 156451 145048 172684 157380 243797 229953 227394 310381 192098 187269 167965 185262 193364 154796 436259 409369 361185 GDP-mannose 423842 360233 358999 467614 490740 471512 530957 527588 440782 422545 421254 400620 1444246 1290406 1229659 1762087 1517915 1617431 myo-Inositol 726586 743344 746809 920585 931630 965101 1044565 1054124 1134125 5590075 4748071 5082433 5501841 4798775 5347712 5858274 5298705 6371929 Glutathione 92968624 82214560 76319744 116824800 87367760 78235728 33174090 26086402 20678996 65134140 47221212 39073832 50336312 42119600 31601814 59280200 50385552 38578976 D-Glucose 21365844 18312316 17039590 30364936 30176828 29387456 71597824 63130700 68259408 24377566 21651096 22165130 29155800 28476696 25273388 58857708 50136868 53184944 D-Fructose 41760060 39437784 31165726 47381644 45928408 42192096 53677744 47906056 37825532 7779423 6374378.5 6163107 5792842.5 6097544.5 5206554 5796727.5 5137400.5 4907860 Phenylpyruvate 94222.78906 91320.3125 121938.1406 78402.85156 72229.03125 113400.0938 125196.9453 134385.5313 135098.4844 95997.10938 39002.75 100589.3438 83581.03906 80576.92969 96634.15625 85713.39063 82095.59375 102873.4141 L-Aspartate 113814896 107861328 88059816 140107344 131824184 113795360 136124896 133033368 113124072 191571696 183721760 187710240 220124880 209542032 204801616 232738208 204148784 193852256 Decanoic acid 1345322.625 1328840.5 1358095.5 1725566.375 1757009.625 1752560.875 1536459.75 1536910.125 1590199.125 1727030.25 1618872.125 1607025 1887818 1631275.5 1699099.25 1506646.5 1561437.125 1425062.5 Oxalate 278327.5625 210074.0781 187397.1094 280339.75 297489.75 261478.875 339965.3438 346330.4063 290916.2813 233748.125 187136.4531 190457.6094 245462 203230.6563 227505.4688 274035.1563 273328.5625 264635.3125 (R,R)-Tartaric acid 179211.8125 132166.3125 98999.46875 263576.7188 235931.25 170847.4688 287443.1875 242414.4688 183825.6719 114027.7969 84068.95313 66855.75 148013.875 98134.80469 91307.50781 138479.0313 134869.0938 88642.08594 Taurine 6529101 5277791.5 4826353.5 4942844 4925716.5 4293456.5 5465741.5 4520122.5 4629218.5 564577.9375 699509 661435.4375 756375.75 728666.0625 685839.0625 682540.6875 724197.4375 657020.0625 Fumarate 1547773.75 1456394.25 1220094 1784513.5 1762532.375 1464281.75 1802063.125 1834929.75 1523191.375 2403926.5 2367897.5 2867616.75 2757745.5 2836207 2476153.5 2931270 2927923.5 2570368.5 Phenylacetylglycine 4400031 3415276 3119281.75 2869817 1994456.5 2129843.5 3591518 2533618 2910886.25 3063800.5 2433897 2363992 2781398.75 2267536.75 2193892.25 2837127.75 2731994.25 2677121.25 D-Sorbitol 43855496 39220876 39331516 39864260 36350796 34462140 40945796 39576588 35167112 3264249 3112022 3015825.75 3765346.25 3756547 3374703.25 5405598.5 5114141.5 5036731.5 2-Oxoglutarate 4322972.5 3885231.25 4915909.5 3971118 4308029 4441597.5 3872171.25 3743771 4413898.5 2281297.25 2131881.75 3283083.5 1672783 1648375.375 2778979.75 2167058 1977459.625 3081375 Hexadecanoic acid 87398024 86098600 86361920 110722624 116367048 116230120 111243080 110637640 100163984 77792440 69964816 74937776 112839360 115075280 113510648 101918392 100169808 98261456 sn-Glycerol 3-phosphate 654167.625 417860.375 443623.9063 628215.8125 544857.75 483975.7188 710676 713459.875 550912.4375 8532938 6153683 5229735 8379824.5 6944983.5 6388447 11750278 9559818 8391860 UDP-N-acetyl-D-glucosamine 5833545 3940785.25 3685035.25 5453114.5 3888870 3434425 5658504 4181876.75 3650549.25 16819234 13879450 13184853 20155850 15479078 14851218 21829694 16982826 15608551 Tetradecanoic acid 4775663 4498985.5 4474125.5 7445270 7389996.5 6775219 5644829.5 5774888 4410331 7013116.5 6595667 5803573 6450084 5958440.5 5540533 7096484.5 6269395 5769967 D-Gluconic acid 72255304 58176952 58159076 63730552 60145276 49349772 60372324 53754224 46742236 3350640.75 2353723.75 2352109.5 2997031.5 2160610.25 2074510.375 2950377.25 2638070 2530393 (S)-Malate 3890811.75 3566310.75 4060517.25 3884378.5 3509269.5 3666654.75 4197031.5 3817716.5 3668555 45130652 38434620 35084224 48310216 37550024 35813800 44545688 37368076 41310640 [FA (8:0)] octanoic acid 2711912.25 2834025.25 2979319 1644125 1692731.125 1675927.375 3491980.75 3549609.25 3444603.75 2676931 2460748.5 2876364.5 2398374 2344169.5 2456005.25 2123268.75 2225483.5 2435120.5 FAD 65209.37109 67862.16406 60277.54688 67256.41406 55634.54297 45406.41016 48357.39063 65248.17578 57932.12109 164571.7969 182463.7969 146711.4375 167912.5938 145798.75 155201.8594 168265.125 152214.0313 178605.3125 Phthalate 891822.75 831405.25 817489.6875 530594.375 473626.7813 437923.5 788840.6875 784364.6875 778090.3125 973661.875 842014.8125 825871.875 1032436.188 833597.5625 878265.75 1228900.875 1116606.125 1117731.625 Orotidine 953466.5 1422217.125 1005182.438 1086193.875 1125947.5 883890.3125 869259.875 1076440.375 820104.5625 2782231.25 2634201.5 2353021.75 2153234.75 2684896 2399276.25 3001796.25 2766425.5 2863178 Hexanoic acid 3634168.5 3314818.25 4239490.5 1799443.25 1887588.25 2362911 8830193 8580296 9931246 8314174 8440092 9594147 6640860 6216734 7125736 8921196 8434112 9126157 5beta-Cyprinolsulfate 258756 209037 183108 0 0 88977 235488 250008 138007 166572 151283 122848 333991 306215 397049 546319 306046 433369 Urate 552068 843059 626071 1651966 1883013 1450510 0 0 106907 43045 38792 104479 72181 47889 103542 75578 59548 91644 3-Phospho-D-glyceroyl phosphate 205986 75065 98966 193695 109682 77871 171266 100628 268373 68173 149855 143277 171443 101135 75030 86624 195050 74036 Glycerol 190976 152567 154483 238068 278057 344848 221093 167867 195081 79054 110737 101490 98582 120737 223819 86782 67177 129575 [PR] Tretinoin/All-Trans Retinoic Acid 947256 741067 842096 1325539 1249892 1161899 849345 748085 818702 734722 808083 828678 1453607 1350494 1319819 780775 756889 750779 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 2520713 2674483 2097709 1499116 1290324 1223192 1616890 1492402 1314636 2194169 2017275 1584949 3895102 3724508 3465739 4748006 4124962 3886659 4-(2-Aminophenyl)-2,4-dioxobutanoate 223273 248912 241845 733816 728165 844660 1242953 1254149 1385241 561410 714882 552437 249864 0 263795 473207 563555 482569 4-Methylpentanal 900287 954007 1105723 831903 887280 899734 697261 634008 701233 435846 379111 408156 493614 516158 524948 786209 673931 681834 3-Sulfino-L-alanine 102287 97710 75639 188999 145126 154924 192734 152192 154895 557099 411866 434092 720020 555331 589339 642451 620457 658915 3,6,8-Trimethylallantoin 40632 49705 32917 98604 111570 99614 233202 215072 181655 61932 81446 51371 24357 17628 19622 54338 24675 34242 dATP 40442 41312 33747 85532 68730 55401 100637 67742 68647 84861 100644 80382 140587 81979 86248 135450 137182 88068 (S)-1-Pyrroline-5-carboxylate 2342200 2900816 2889016 4232273 5781456 5418488 4616502 6908220 7723115 689803 1164291 1228322 1544898 2287933 2459458 1592903 2775384 2713978 Pseudouridine 0 0 42112 0 0 40429 0 0 40225 204516 371025 191448 367205 254262 214098 258352 263551 190553 4-Hydroxyphenylacetylglycine 375820 319327 334491 226833 231461 279241 486917 473714 404620 429985 348759 332617 518024 640765 520958 539566 355136 453314 Gentisate aldehyde 45038 53921 69908 83590 84305 100771 85650 105025 97275 86837 61475 102504 85135 73857 89662 74927 43351 89210 2-Formaminobenzoylacetate 57088 53084 41340 113989 107373 115701 219476 177507 176123 115798 97171 115884 59391 50296 53891 69696 76729 69233 D-Sedoheptulose 7-phosphate 506674 474860 442742 540493 557651 469526 2593302 2542214 2305311 846980 787662 731783 1536371 1513737 1378541 4545448 4252892 4150967 N-Acetylneuraminate 294385 228993 220638 378818 323012 285516 375648 297234 274520 5291972 4365641 3538499 7232185 5800786 5310278 6524441 6242843 5652413 D-Glycerate 147575 131117 161123 148306 152437 225846 188598 200203 361729 197112 169724 215749 213373 175975 262904 249702 233562 306325 D-Proline 320705 425675 259765 510720 430514 361918 463774 657715 482107 511082 679343 573611 486227 478823 559341 738675 692760 691105 2-Oxoglutaramate 81733 93363 108241 345340 278473 261076 572279 592248 401246 604993 568487 497614 329527 199142 166510 410261 357777 307050 5-Acetamidopentanoate 1543974 1325061 1834129 837416 953887 965428 2518447 2722053 2559494 1719232 1947589 1880367 1942742 2298973 1905829 2785320 2557848 2500493 [PE (18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine 1462264 1274245 1080278 1622023 1480366 1201701 1136361 976744 844705 2708155 2278142 2039210 3276400 2582429 2283917 2461983 2210082 2009024 Acetyl-CoA 57649 76500 50121 95503 88211 90616 119132 100060 81798 62594 56929 54859 58331 58148 69565 53886 54633 51323 L-Histidinol phosphate 1295768 1157346 983544 2187408 1619440 1553619 258866 203016 204486 1769165 1256059 1280032 2285367 1579161 1447863 15579 16691 21672 (S)-2-Aceto-2-hydroxybutanoate 213817 237549 205623 230310 289687 249088 269056 295034 280963 231928 245545 216340 300603 260659 290388 257410 272130 298980 [PS (18:0/22:6)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine 9250841 8395338 6875360 12194234 9838595 8834490 6528962 5583763 4675116 3060803 2496359 1915635 3265589 2709876 2598401 2773056 2669978 2403306 [FA hydroxy(7:1/2:0)] 2,4-dihydroxy-2-heptenedioc acid 105340 100790 75167 99970 121907 93168 60548 125144 0 0 0 0 0 0 0 0 0 26349 Sulfoacetaldehyde 82100 74076 62941 94807 72922 73136 189516 157114 189203 426248 396718 361564 413920 334457 334103 388623 384054 389209 (R)-2,3-Dihydroxy-3-methylbutanoate 322829 337645 327255 368838 340747 401980 362612 358491 378319 230740 227300 226004 237289 206451 246937 286785 234392 236161 [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid 149241 160171 141756 198428 199847 204694 178814 211197 244257 174110 173362 152592 204585 192717 230832 220527 186372 191114 [FA oxo(4:0)] 11-oxo-5Z,9,12E,14E-prostatetraenoic acid 86766 88824 92355 88055 91421 90972 100378 109780 119999 89539 94470 91269 114731 94063 82956 116198 104340 100357 L-Aspartate 4-semialdehyde 72528 96696 93649 75696 67557 79744 80043 80409 100313 62143 92027 81978 67807 74703 97728 73755 84877 97249 Butanoic acid 94958 199034 271594 115003 180253 310320 181789 189118 171258 285242 266323 352741 308058 277282 359452 214372 236655 352922 (3R)-beta-Leucine 2550237 2240291 2238628 3479461 2852170 2733781 3829687 3897264 3298653 2947167 2551351 3007701 3455192 2983538 3338086 3156909 3148459 3293090 UMP 195685 125473 198759 196701 167312 292797 67420 84853 159748 743572 630322 769521 1244568 905965 982253 1447708 1029286 994780 2-Hydroxybutane-1,2,4-tricarboxylate 98435 101510 96748 58210 53898 45959 84954 69432 76253 309889 286860 298740 319163 301478 274955 346719 315060 295342 ADP 32350904 24506236 23623518 43922888 27996252 28574994 43511700 33851580 34872516 15124170 14781302 15933406 23699062 19296194 20261914 23626956 19366704 20176110 [FA (18:1)] 9Z-octadecenoic acid 7386018 6924044 6735148 12442708 12574057 13069208 12256465 12635590 11922609 11329224 10672609 10596210 12278798 10975429 10809501 12707592 11952254 11459854 (R)-3-Hydroxybutanoate 70872 60141 55290 92164 83346 111225 111023 124560 123840 69969 82812 80771 84289 98750 87662 102840 63964 108453 N-Acetyl-D-glucosamine 48792 37648 49141 49304 43128 45779 38738 38627 34659 124945 118268 108272 131957 109096 106840 125263 111555 104681 Indole-3-acetaldehyde 364661 429087 336003 728561 578611 665437 620116 602998 571202 299049 317879 298659 359697 448286 455435 431826 355022 297456 UDP-glucuronate 120046 102225 104423 171382 136608 134303 159483 137616 139784 1297567 1056176 991580 1537825 1214500 1173603 1557975 1354244 1263963 2-Hydroxyethanesulfonate 242835.8281 316850.4063 219045.8906 405869.7813 430685.9688 307682.0313 491573.4688 448799.75 453638.7188 277728.25 300753.5938 344359.3125 382360.7813 322501.375 348064.875 373536.2813 401198.625 387087.875 alpha-D-Glucosamine 1-phosphate 120701.6016 113959.2813 112556.2891 129326.3516 122191.5391 104024.2734 98076.25 109356.125 111182.9922 75182.55469 69891.53125 65315.85938 69335.9375 56373.72656 58174.04688 75525.92188 78567.71094 50968.53906 Indole-5,6-quinone 32613.91992 29079.05469 28153.22852 43674.27734 31724.125 30289.1582 59396.39453 48039.20703 51580.57813 55059.23828 49036.29688 55545.27344 64264.875 59979.56641 50370.63672 60284.50391 48284.64453 52722.4375 XTP 345227.4063 271307.2813 248659.6719 350710.5625 241897.5625 315598.1563 583478.25 573632.875 467283.5625 340670.9688 288816.75 204787.0469 323819.1875 333210.5313 241482.7344 582336.8125 511167.3125 460818.625 GMP 100141.4609 76812.38281 109860.3828 96077.28906 70558.53125 120601.8516 97389.92969 88829.32031 102489.7813 113816.4141 94228.32031 140660.8594 129948.3984 137146.1719 162982.3438 163829.9844 150012.9531 164767.3125 L-Rhamnose 455417.9688 497751.4063 415276.5 710454.25 683435.625 581125.375 774711.1875 818771.375 724780.8125 685418.5 657707.875 611940.1875 748122.375 691127 723495.125 825891.0625 659563.5 765371.0625 GDP-L-fucose 265629.5625 248025.8438 243500.9844 298342.75 272857.9063 269927.5 295714.125 287550.8125 271151.75 170199.7188 154904.1563 155134.3438 185683.625 177799.5938 182659.4531 197444.4688 191231.375 207100.2344 (S)-3-Methyl-2-oxopentanoic acid 925797.1875 759043.4375 1140606.75 1359174.25 1185469.25 1736027.5 1326356.875 1352348.25 1643559 5170587.5 5101451.5 5662745 6757443.5 5835336.5 6913496.5 5129442 5107496.5 5905373.5 S-Sulfo-L-cysteine 39578.45313 34246.80859 28831.89453 24264.49805 21450.83789 22727.30078 53510.17188 61939.20313 71333.64844 20701.35547 25286.39844 25265.94922 73813.98438 62723.33594 46724.89844 64063.44531 54925.00391 50327.83984 alpha-D-Glucose 201260.6563 562812.8125 218124 253908.8438 379354.0938 325047.0625 562077.4375 612161.75 604745.875 405643.7813 399278.4063 369389.7188 204463.6563 341412.375 495620.4688 524802.4375 371900.1875 717969.375 5-Dehydro-4-deoxy-D-glucarate 515520.75 552228.5625 414890.2813 420302.625 344009.5 244378.5 546687.1875 650538.4375 641118.875 442503.8438 464788.25 565202.25 320474.7813 336165.6875 429126.1875 277030.8438 359186.9688 728432.5625 O-Acetyl-L-homoserine 255961.4219 583342.4375 379763.0938 344988.1875 430782.5313 307321.4375 557267.125 806344 598243.875 1106135.875 1180527.125 1283216.125 860904.5 1057986 1140639.875 1101329.5 1085885.5 1145266.75 L-Dehydroascorbate 595274.25 805607.375 3453772.5 580087.875 631568.0625 2983128.5 553431.5625 506845.0625 3019787.25 4815446.5 4320832 5972035 5719363.5 4293425.5 5888855 5330621 5342246 7060319.5 [FA trihydroxy(18:1)] 9S,12S,13S-trihydroxy-10E-octadecenoic acid 273549.9063 255368.2969 208874.875 303575.7813 276367.8125 271831.6875 311100.9375 219075.9063 245849.6563 326573.125 282959.9063 247535.0938 245252.2969 216433.4531 249961.5313 296132.6563 267731.125 213703 D-Mannose 6-phosphate 25647960 18733846 14943173 23831224 17148588 14303745 24900852 17550462 17496796 1561405.875 1433893.25 1315362.125 2029510.25 1685997.625 1691447.875 2722842.75 2555057.5 2084763.25 D-Glucarate 413978.9375 336066.6875 257460.8125 408270.9063 397646.9688 340502.1875 387984.8125 432988.4375 326188.5 44945.83203 31048.35938 33019.85547 40537.31641 37493.32031 40375.11719 42846.14063 43075.22266 33905.12891 Progesterone 130624.6484 129409.9453 109978.0469 230742.9844 211388.6094 274168.9063 126525.5625 97731.78906 122005.7578 196289.6406 147467.9531 168024.75 118442.0469 113098.6641 118065.2578 154837.4531 126270.9688 104552.5391 [FA (18:2)] 9S-hydroperoxy-10E,12Z-octadecadienoic acid 170607.125 148149.2656 158411.4844 239709.9531 250027.3125 201715.5625 534181.8125 514159.3125 463858.0313 638884.3125 572654.25 607739.8125 431121.9063 415647.375 445144.2813 759712.8125 669412.1875 680652.625 (R)-S-Lactoylglutathione 77727.10156 92939.71875 81093.4375 69956.21094 76023.09375 80228.33594 77395.90625 62946.89063 83043.67969 103671.1953 112366.3672 97475.03906 133289.8281 134985.4688 150067.9375 176774.8594 172842.2344 211699.7969 D-Xylonolactone 14728426 12343867 11337909 12156678 10290027 9442993 11352286 9959805 9203668 23475976 23547568 20715932 24501416 23630152 21043576 24808442 21017510 19902780 (S)-Lactate 3249094.5 3425103.5 3342299.5 4281491.5 4203894.5 4212462 4559280 4023826 4387616.5 7205970.5 7145712 6981229 7388630.5 7926916.5 7698662.5 7989740.5 7902413 8335361.5 [FA (18:2)] 9Z,11E-octadecadienoic acid 125961.875 147323.9844 117843.5781 95818.61719 138546.5313 88838.8125 100646.25 76478.47656 125298.4766 74436.78906 69019.15625 42798.17578 75255.36719 62835.77734 68339.21094 75884.55469 64905.86719 54264.68359 Quinate 1983698.875 1846609.25 1739024.5 1447100.375 1062345.125 1147938.75 1224917.625 1027264.438 866452.9375 51382.51953 59237.58984 88726.5625 29973.48047 44018.88672 87028.32813 74151.55469 72986.34375 85023.89844 3-(4-Hydroxyphenyl)pyruvate 104649.1719 77220.28906 76637.74219 128964.9219 112186.3516 117887.5625 103848.1563 84580.30469 131766.4063 67678.29688 78607.95313 76973.22656 65143.69141 60272.11719 81276.39844 75491.28125 87058.40625 108379.1484 alpha-D-Glucosamine 1-phosphate_2 3559010.25 3354915.5 3010429.75 3646251.75 3135650 2708860.25 3493602.75 3054903.5 2445765 12163139 9882109 8792416 10602508 9206767 7512974.5 11632658 10628712 8196981 beta-D-Glucose 398428.9688 471033.4375 153005.0781 447223.0625 655452 398078.9688 854803.4375 1005907.75 625022.25 449431.1875 402416.7188 451818.4063 502483.0938 438977.1875 555760.375 474730.25 828678.75 1225788.375 Ascorbate 4058889.75 3106051.25 2861667.5 15447330 13827684 14545693 19843222 17357806 15659116 5142899.5 3842936.25 3931351.5 8056373 7095696.5 5901047 13373519 10395564 9881298 D-Mannose 382413.4688 627216.25 283115.4688 512642.625 655452 409527.8438 996284.1875 1191837.75 892870.0625 0 380791.4688 393425.0938 512685.875 518862.3125 756737.5 0 832638.0625 1225788.375 Homogentisate 103521.4922 98088.85156 90952.07031 106405.4766 89501.03125 90762.39063 91209.33594 61414.69922 96744.70313 65686.57031 67535.30469 30397.06641 56115.875 103340.9141 84074.25781 51343.54688 69761.33594 27487.52734 D-Galacturonate 3816930.75 3313788.5 3247240.25 4160558.5 3164055 2557842.75 3709625.75 3210614.75 3179755 647264.5 445546.5938 450481.0625 509592.5938 414310.5 442468.4063 730109.4375 577408.6875 654485 Hydantoin-5-propionate 103572 119298.2891 102609.8594 94311.5625 84444.92188 80817.08594 89436.05469 106887.9219 88149.19531 1473064.625 1412453.625 1373134.75 1409786.25 1386359.25 1167412.125 1428375.5 1364871 1383773.25 5-Acetamidopentanoate_2 18558668 16963330 14245356 16125751 14493161 13584157 15508807 14900917 11810985 277392.1875 283342.5625 268138.75 243477.1719 239281.2031 230919.0781 334809.7813 388023.8438 325216 [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid_2 12895765 11461143 10888888 9936943 9814741 8402578 9580202 8092405 7899315 1159877.125 1120891 1110701.125 1147634 842756.5 1004204.313 1110620.625 927282.125 1206226 2(alpha-D-Mannosyl)-D-glycerate 2021457.625 1585428.125 1523003 2090891.625 1492489.25 1360408.875 2843211.25 2677130 2265701.25 4087356.75 2974377 2616324.75 3909690.5 2849310 2917245.25 6646530.5 5864744.5 5628448 3-Phosphonopyruvate 212255.0469 253698.7188 254617.9531 232231.0469 217879.8438 204806.0938 226054.9375 180167.4063 237485.3281 766735.1875 700248.375 844761.5625 906098 881868.25 843654.75 1018967.563 991304 981984.25 Phenol 80123.86719 85284.03125 83320.35938 85099.17969 71058.63281 75219.32813 93620.60156 87180.91406 79295.89063 66994.03906 61315.52344 62656.07813 91770.05469 90461.5 84793.29688 72076.76563 71191.23438 62218.85156 Tetracosanoic acid 172850.375 171991.6719 141349.5 0 0 0 129792.5625 134577.5469 116449.5469 369369.6563 310778.625 315742.875 392606.9688 358992.9688 368797.9688 370858.5625 354868.8125 268012.0625 [FA (22:4)] 7Z,10Z,13Z,16Z-docosatetraenoic acid 80955.25781 52660.34766 75536.75781 0 0 0 0 74393.51563 79532.14844 108547.6719 124606.9844 172012.375 193615.6406 150259.5156 178369.2344 204664 189139.25 149648.3281 [FA (20:0)] eicosanoic acid 704203.5 547041.5625 573630.6875 767302.1875 751397.4375 859273.5625 467168.7188 517746.5 495232.5938 511698.9688 426386.2188 451119.875 837900.875 620082.3125 697423.5625 633976.625 590194.0625 538099.1875 3-Sulfolactate 122776.5703 94894.41406 53181.33594 130610.0781 126949.2031 68491.29688 92711.29688 81201.5625 56979.14063 230864.2813 193142.5625 164710.375 260648.0156 203333.7344 200594.4844 232707.3438 207719.2656 175000.9063 Abscisic acid glucose ester 186011.8438 135270.0469 142771.1563 112256.1563 101039.9063 139191 221820.3125 234376.2344 176004.8438 243277.6719 276875 328472.6875 186393.9063 194147.7656 155638.5313 297053.25 333192.75 281332.375 homovanillate 97917.72656 118004.2422 87935.80469 107369.8438 99690.21875 95762.3125 124390.3047 87861.60938 91423.21875 102591.8594 67323.89844 80433.03906 112863.6094 94064.99219 80306.26563 87523.02344 93005.17969 89041.64063 Succinate 397139.2813 384021.0313 466223.9688 334835.625 327812.0313 436150.9375 509054.4375 474818.0313 573869.4375 1899791.875 1944470.875 1797159.125 2039992.25 2085044.25 2013128.75 2200081 2079154 2136053.25 N2-Acetyl-L-aminoadipate 2986111.25 4112468.75 2928958.5 3260112.75 3360571.75 2660112 2926518.25 3100457.5 2334170.5 11068669 9383455 8156211.5 8930690 8529887 7721080.5 11204077 9816738 9826669 Mesaconate 140260.3281 118561.7188 120540.3672 134955.8594 121182.9844 118984.5234 156600.5938 125038.8516 142170.125 147644.1094 117965.3203 124226.1406 118924.7891 105029.375 99387.04688 115468.9844 122514.5156 141728.1563 D-Galactose 418673.0313 626079.375 326711.4688 405010.75 581907.5625 419131.4688 859712.0625 980425.6875 970653.5625 0 458499.375 463654.6563 512685.875 521437.6563 745145.5625 0 886826.375 1333181.625 3-Dehydroquinate 57910.08203 40493.11719 57447.63672 76600.65625 46315.29688 54843.07031 67030.95313 51240.73047 66364.92969 54913.09766 60361.82031 67672.65625 96807.1875 81985.63281 102835.4219 66744.33594 118806.2734 103545.625 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 386002.375 288284.375 285006.0938 335278.9688 365090.875 235296 297109.5313 328625.3438 262206.5 289043.75 237096.8125 228709.0938 332536.9063 224402.8906 217130.5469 375966.7813 219935.9688 256868.2813 L-Noradrenaline 61099.16016 60348.92188 78904.02344 71096.28125 63089.92188 60081.59375 75206.99219 93033.47656 55829.12891 52814.02734 50010.0625 54218.94531 51406.03125 54820.42969 51399.68359 76091.20313 54044.69531 55668.94141 D-Alanyl-D-alanine 0 21041.66406 16872.49805 41824.20313 38444.28516 39534.21875 40378.08594 54714.37891 48280.27344 12959.16309 26492.79492 29742.98438 24155.51367 34131.50781 34874.74609 34646.8125 17883.94922 29504.24805 2-Dehydro-3-deoxy-D-gluconate 2318949.5 3536355.5 2209832.75 2149429.5 2231084 1716992.875 1984193.375 2275385.5 1987072.875 430864.9375 375798.8438 342885.9063 321764.6875 365834.4063 314219.625 431258.1875 361976.0313 425716.0313 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al 497599.6875 486649.4688 491299.3125 90724.30469 102182.5078 109732.4297 477399.5 509397.2813 475708.1563 406199.1563 419779.6875 448206.375 240378.1406 230670.4844 213376.5156 669115.6875 657260.375 552676.1875 N-Acetylmuramate 0 28009.44336 23735.00977 13187.0166 24083.06836 24832.44727 49933.4375 46590.69141 40184.55078 30383.11133 12700.93945 28621.38281 12315.18555 11697.1416 12253.11621 45279.66016 39427.05078 46504.81641 [FA oxo(12:1)] 12-oxo-10E-dodecenoic acid 335653.3438 258166.4219 259106.7031 108130.1641 108592.2891 88530.92969 541549.25 407479.0938 475510.6563 759074 767213.6875 754686.875 572846.9375 488982.3125 592517 812223.8125 873711.5 795740.25 L-Cysteate 180349.8594 179522.8125 152511.9219 96169.98438 86693.40625 83064.10156 239380.4219 268398.1563 224900.6563 938222.5625 901052.375 742749.0625 788722.3125 849192.9375 724013.9375 1041015.125 997603.875 943010.1875 Hydroxypyruvate 588993.25 432320.3125 542131.9375 188611.2969 171329.9219 252117.3125 803107.1875 563455.875 647728 899018 893647.4375 806324.25 703462.75 629590 787583.3125 815948.6875 787534.3125 1044526.875 2-Oxosuccinamate 0 24896.48047 0 34239.33984 50827.39063 54847.04297 95185.25 91211.07813 81863.30469 100920.4922 99406.875 98820.61719 49364.1875 29373.41992 25529.70508 60216.05078 56304.57422 66644.63281 LysoPC(20:3(5Z,8Z,11Z)) 78261.30469 97506.39063 46865.97266 0 0 0 243312.9063 281057.2813 276644.9063 0 0 0 0 0 45579.22656 0 0 49589.50781 [FA (22:0)] 13Z-docosenoic acid 102348.4297 53851.90625 53027.33594 0 0 0 126073.0234 129538.8906 109399.8672 178775.8281 151526.6563 150135.2656 153426.6094 170664.2969 169461.4063 202622.3438 224154.2031 210721.0781 Iminoaspartate 0 0 0 0 39624.07031 0 174070.7969 189791.9688 107291.8047 113465.2891 141720.2656 0 0 0 0 0 0 0 Melibiitol 0 0 0 0 21490.99219 0 0 0 0 65118.58984 46324.02734 54616.92578 75905.42188 46363.125 55585.64063 79447.58594 83432.50781 95146.96875 3,4-Dihydroxymandelaldehyde 0 0 0 0 0 0 87565.61719 87287.0625 114807.2109 0 0 0 0 0 41186.77344 53871.95703 35460.33594 105776.6563 5,6-Dihydroxyindole-2-carboxylate 0 0 0 0 0 0 621933.875 473798.0625 518953.5 510738.5938 472399.4063 353774.7813 469917.75 660528.6875 373351.6563 785282.9375 368978.0625 512386.1563 Asn-Gly 0 0 0 30855 55199 48104 29379 57389 53499 150982 114925 124756 202265 168984 201817 187679 184159 218825 Sulmazole 0 0 0 78558 69807 66198 27649 62733 45195 121991 137824 89619 97191 84920 89948 119284 121539 108300 [FA (14:0/2:0)] Tetradecanedioic acid 49833 58013 76831 69185 49990 64252 113860 60002 74418 50011 49021 38815 34227 31721 38624 57192 51770 58432 N-Acetyl-L-leucine 46219 170684 228832 184806 269099 258101 388878 535055 478055 566460 501168 574446 374122 552462 446737 721040 527492 536601 2-(sulfomethyl)thiazolidine-4-carboxylate 20755 23797 22087 109993 115179 124944 337462 340093 361354 110277 87561 109942 130692 119555 116297 126311 104190 105682 uridine-5-diphosphate bromoacetol 77004 93912 134399 418843 301382 428056 37229 0 33265 1749231 2679377 2550846 1315553 2153093 2010056 17490 0 14104 Cantleyine 1005269 712352 663285 1146696 891124 888451 1589334 1456213 1351490 2091100 1714888 1689595 1853978 1613205 1479546 1886235 1907842 1855190 Glu-Cys-Cys 0 12882 0 12098 23250 30454 42521 48364 64096 61254 61323 47408 53766 55351 64448 56802 66042 77737 dTDP-3-oxo-4,6-dideoxy-alpha-D-glucose 595814 149595 486807 589734 364941 596822 710354 558178 555515 376788 396600 465843 409453 495715 335620 368191 329918 243153 Flaccidin B 312554 141251 230778 1596417 1135051 1218340 2317584 2761532 1280722 1328321 1892056 1173234 244885 187963 196808 616408 512100 416616 Capryloylglycine 158831 125396 140174 154775 82160 121457 69546 90373 106100 176812 75347 157889 224557 110367 161499 108914 145242 77538 L-Cysteinylglycinedisulfide 0 0 19121 0 0 23374 0 0 25454 0 0 31275 0 0 33000 0 0 25805 Farnesoic acid 377492 346572 331614 683007 614091 719016 487834 534465 512774 873640 877609 739159 1067398 1047938 913345 807181 882737 795133 12-Hydroxydodecanoic acid 81061 63054 68137 121173 54939 71726 58643 42409 76435 69489 48527 81655 40849 40821 41379 53206 79334 92197 [GP (20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate 117276 114618 99964 124925 112407 126145 116254 146784 162215 216179 246435 230770 240423 166860 205455 231291 217106 206841 2-oxosuberate 42564 26189 19436 45558 31190 37615 67578 136125 54140 35848 26510 27729 40648 29444 47115 67903 32907 56404 perchlorate 69373 33650 87776 647842 589464 684445 103386 178368 80029 99657 184111 128914 49692 126249 64100 88569 91044 39000 ethanedisulfonate 251960 264955 244045 578569 692669 576756 742996 788958 732904 774612 896150 831537 898370 919793 774078 925376 1010209 753745 HEPES 239674544 287908416 221247232 644910528 628215808 602430784 782931712 782708032 690463104 869935616 926883392 805557824 988971072 957014272 996236480 973922624 967261888 941608768 L-Erythrulose 393155 324329 287627 383047 374005 361096 341872 384462 374616 180586 150003 160281 159733 181402 186426 230735 234409 240536 2-Ethylhexyl phthalate 5098395 4356631 4577045 12123902 10751297 10043600 13071522 13927777 13530488 5639143 5192559 5092730 9193598 8596147 7572913 8697997 7175577 7020726 L-Hypoglycin 113532 92794 79306 92421 98699 82463 191581 161586 137591 57654 65571 60906 76570 67525 61078 81180 67653 82626 N-Acetyl-D-glucosamine 1,6-bisphosphate 50371 57964 64672 87582 93712 84428 98530 83312 92780 181722 201475 199421 244696 237562 221892 252214 249440 214495 Sulcatone 2033835 2050648 2168571 876363 982255 916953 1498044 1505701 1380804 671413 655166 631874 878031 902718 932786 1433314 1479099 1332204 Met-Gly-Arg 92066 101007 55874 120394 115370 111666 131932 112999 98229 72386 72579 53922 90851 73903 76720 75677 77443 99350 PS(19:1(9Z)/22:2(13Z,16Z)) 48231 67617 72383 94834 113498 102304 0 0 0 240501 282837 203484 394217 330746 292801 327918 255263 278796 CAI-1 398353 372849 356874 571078 615238 557502 463663 442625 486316 699365 708656 636332 569494 559622 558009 753010 772428 771311 5-Deoxy-5-aminoshikimic acid 9528 14126 23583 14316 18354 26923 12169 19329 28981 695816 611412 611395 790476 640082 654003 693531 706638 664081 [FA (11:0)] undecanoic acid 311199 292752 310046 429768 469819 360489 320082 321205 338124 438141 346975 393792 450230 420049 417969 435077 481634 449197 N-Glycosyl-L-asparagine 233962 202586 182802 963548 598373 541646 1473091 1460872 1073419 774059 695306 539660 1423597 1224872 1006339 2093711 1998488 1876884 [PS (20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine 112097 151966 145320 137537 179375 208369 86120 96970 128913 177069 183881 208369 189095 229090 261267 213016 233579 222863 Arecoline 109186 120032 107465 125717 138875 139634 148260 147113 147465 99115 149967 133264 141999 131586 132780 140294 120037 112319 [FA methyl(19:0/2:0)] 13-methylnonadecane-1,2-diol 269985 211367 194697 357389 315631 252129 459520 378546 330477 279455 271188 248430 476868 376825 330415 271866 314022 299473 Norepinephrinesulfate 65317 65320 69430 102676 96820 95617 83343 120204 90519 5144 4744 11430 6624 11921 5419 12297 12624 10477 Vinylacetylglycine 661349 551410 586833 638770 676261 588800 1160988 1168776 1017403 637369 600741 534862 714483 728452 695135 1011060 1026900 997005 3,4-dihydroxybenzylamine 3858191 4803136 4790997 5618657 6136142 5307011 6704219 6745368 6078666 2949812 3620052 2816535 3816631 3264000 3451110 3280042 2903287 3242149 Apiole 652481 611190 549324 697633 597837 685528 588975 580228 523245 693903 616225 636937 634701 712090 544571 722510 707545 684895 sodium dodecyl sulfate 8132922 7943834 7191357 615472000 536233600 558335168 6877722 6419884 6420338 7087290 6033551 6011276 17313714 14452953 14917771 20687492 19695836 17637424 Otonecine 209210 232805 221795 365246 202648 197903 631216 712010 822140 442123 552314 712844 344762 449564 574200 695766 734616 690931 Ala-Asp-Asp 20010 27003 20777 18068 18771 14589 22975 16251 21141 565523 607173 553172 485020 519506 540843 610008 631750 590174 [FA (13:0/2:0)] Tridecanedioic acid 129499 154074 121338 198980 138701 139292 121971 108184 103162 54849 48271 139043 129409 124524 81175 169225 110451 61370 3-sulfopropanoate 165554 104490 89936 170367 134097 120960 182063 153894 143138 175233 99703 103796 169826 164274 130692 137745 103580 99428 Glycylproline 65255 80305 70691 158427 115693 118147 247056 216607 219533 113690 139768 96010 68009 62347 65794 95310 86836 86194 Laudanosine 55839 110044 55797 173107 241620 86985 133400 150611 136736 85635 153599 87465 98791 105727 85179 175620 162493 143080 (L-Seryl)adenylate 8035735 6685694 6130606 8796220 7803081 7751814 9403825 8981549 8157576 749334 571520 512038 630293 750366 544191 844303 706428 715939 Pentanoate 223041.2656 271865.7813 266387.4688 241054.0625 156575.7969 251202.125 273359.9688 274872.875 335791.9688 406455.0313 364774.0625 452675.7188 330166.5625 298012 396529.1875 289844.3125 320400.2813 273516.75 nonulose 9-phosphate 78872.35156 72730.48438 64130.48438 75808.39844 63313.94531 65106.54297 79877.40625 72641.94531 77309.34375 563526.0625 581911.0625 520886.0938 442479.375 422440.1563 359775.7188 626599.8125 580765.125 593670.1875 Glu-Asp-Cys 67644.54688 77286.57813 49398.50781 145914.4531 140254.2656 133452.5 239656.9375 236345.1563 205614.1094 161793.6094 168955.5938 123453.9375 77646.53906 73243.51563 69974.375 107336.2656 94870.71094 117105.9219 2-Deoxymugineic acid 33513.08203 28523.26758 27931.66016 216027.9844 163143.7656 133592.8281 179297.0313 145415 140364.9063 25473.28906 0 0 33323.96875 23221.24609 14759.3418 54136.92188 27020.07617 28597.45117 2,2-Iminodipropanoate 67828.46875 126498.0859 132174.4688 84668.5 128316.125 158140.0781 112770.1719 122704.4688 167510.7656 629515.75 634021.5625 575149.125 715060.6875 626427.25 643721.8125 650907.8125 664354.5625 719915.25 Glu-Leu 104149.7813 120192.8984 95143.35938 128452.9609 102681.2266 97335.99219 83713.88281 99099.25 87248.71094 220688.75 226699.0781 159208.0469 177125.4063 213901.1094 165874 143283.0781 185104.3125 201794.2188 Asp-Asp 229812.4844 252881.3438 234650.5938 226459.1875 222891.0781 220832.7969 226692.75 221491.0156 214220.6563 737443 834058.625 835404 780288.875 750398.5 670771.0625 872242.25 846579.125 724299.125 Ecgonine 226415.4375 178872.9844 191759.2969 188187.75 172070.7813 150803.5 181248.0469 141822 150462.0625 93173.47656 78450.09375 80878.64063 93029.875 93156.17969 84733.5 82934.86719 83479.83594 80072.89844 CoA-glutathione 27760.38867 20117.00781 32360.92969 45279.43359 37793.88281 45574.97266 26734.13867 40782.53125 37050.64063 72881.32813 87137.85938 90851.23438 117955.2109 120622.2344 121810.1484 117602.3594 113312.8281 116641.7891 4-Methylene-L-glutamate 126393.9766 131811.9219 122724.4688 155021.3906 129980.8906 159905.3281 142827.4063 132417.7969 145315.8125 110854.5938 112387.3125 99139.53125 107898.8125 108343.1016 99513.1875 115816.7813 122621.9297 114082.9141 Aspartyl-L-proline 33604.85156 23596.07813 31233.03125 36888.76563 29101.03125 21095.25391 23635.15625 27452.59375 28679.55273 1310916 1135929.5 893681.875 1232502.5 1044048.438 908204.9375 1154638.75 1105822.125 903138.9375 5D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone 471273.9688 415158.75 421747.3125 504813.1875 461878.2813 412133.5313 490005.0313 466045.5625 486151.1563 203328.8438 194738.0625 82552.89844 193876.6719 222867.5156 174201.5625 183262.9531 212212.9375 244457.0625 Vanilpyruvicacid 73339.6875 47686.69141 89095.5 120171.8047 110620.4219 154488.6406 127019.3672 86297.75781 110678.8047 49534.99219 55577.62891 53887.38672 127855.1875 129430.0547 97488.1875 104216.3906 84632.3125 82805.42188 Cardiospermin 76414.10938 53589.66797 91994.6875 64581.01172 44793.50391 104478.1875 104502.9219 84278.4375 121366.9844 0 0 72745.25781 0 0 85149.875 0 0 54815.42578 momilactone A 136061.0156 129830.25 137301.2188 146115.2188 157118.2031 118597.6016 142514.5156 182749.9688 129363.6484 173186.6406 122637.75 123748.75 135844.0313 131730.7031 134470.9375 154824.7344 130416.1484 133135.625 4-Hydroxyhexan-3-one 1120261 961276.125 1298742.375 810994.6875 867425.0625 1332885.25 1533964.625 1613472.125 2012631.75 1487440.125 1427946.125 1808644.5 1437867.75 1285013.5 1855020.625 1538585.875 1562267.625 1815386.75 Arg-Leu-Val-Asn 29246.02734 26486.43164 27441.12109 27331.24609 25522.75391 23396.56836 27768.75391 25786.18555 27173.4707 205539.9375 188400.3281 191074.5313 195578.3906 172629.2344 200182.3438 202027.75 194219.625 233674.625 Phenolsulfonphthalein 62839608 68908704 67395776 77694936 79709064 78044384 88114776 79658864 89193096 41905292 40823124 42355676 48595928 49305148 48876676 53203592 45277776 47754236 [FA (11:1)] 10-undecenoic acid 76216.74219 68880.85938 56830.30859 55621.49609 68407.88281 54672.67188 101498.3438 95332.30469 84941.96875 178408.3125 118565.8672 108972.1484 105786.7813 106470.3906 92197.17188 102893.5234 86228.46875 103343.5234 Glu-Met-Met-His 1003825.375 992048.25 985071.5625 1214296.125 995120.5 918313 357787 265037.0938 215858.3906 760708.4375 641679.3125 494058.2813 560678.125 502060.7188 351571.5 553966.25 518527.25 482151.3438 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 36528.37109 38059.26172 31874.68555 40764.16797 33224.07813 30511.5957 0 30237.87891 38852.6875 102268.8516 89166.4375 96800.10938 119086.8984 109571.1641 113139.2266 130948.5938 122089.0547 106537.1172 (6Z)-Octadecenoic acid 245826.1563 279785.5938 276136.4375 236052.0469 291265.75 282708.9063 213156.6406 267511.0313 259007.3906 226565.0625 277886.4688 270607.0625 197258.875 253161.5313 271850.1563 252189.5156 276225.625 312110.8125 ancymidol 322187.0938 292670.0938 269478.6563 372331.3125 348715.8125 294343.9375 358523.125 311649.5 309314.4375 153104.1563 164418.9531 144238.1875 151026.7344 138393.2656 166788.9844 160956.375 146845.2188 159194.0313 Fagomine 1402511.875 1373970.875 1197672.625 1309666.25 1272941.625 1123087.5 1446456.25 1188727.25 961130.5 652534.25 515217.4063 406686.9063 514709.875 451855.5625 453054.2813 560567.25 520016.2188 535542.5 hydrogen iodide 1392215.625 1341043.75 1137711 1218626.125 1192653.25 1031519.438 1265697.375 1042764.063 1070299.75 364618.4375 220868.875 201310.7969 341600.1563 199273.3594 170475.5469 279036.0938 276591.7188 167621.2031 PI(36:2) 372681.4688 393680.7188 318171.7813 504771.5 383292.1875 513268.6563 315649.1563 280183.25 276274.9688 157712.1563 0 0 223601.3125 147299.875 0 0 0 220985.1094 N3-fumaramoyl-L-2,3-diaminopropanoate 320829.625 268536.5625 252402.6875 546250 498826.9375 372272.1563 838421.9375 518092.5938 567707.625 525910.0625 359027.0625 273298.75 626281.1875 557148.6875 347103.75 707506.125 570176.4375 458873.0313 4-Nitroaniline 86920.22656 66401.72656 79297.69531 40194.86328 36566.45313 65381.21875 50181.86719 46064.70703 66050.86719 136144.0625 113437.0313 75948.14063 30455.50781 26998.06445 47064.69141 26170.7207 21502.50195 52115.14453 Cys-Met-Pro-His 134467.6406 134662.2031 180093.5469 144829.0625 142616.1563 191010.8906 163769.6406 178041.5156 203759.2344 147224.4063 134185.125 171773.25 181444.0469 165295.9844 145785.4219 197479.7344 234929.9844 188656.5781 Monomethyl sulfate 1001849.688 1180037.125 971612.375 1057335.5 988182.25 896983.875 1051284.25 959616.1875 1009240.563 969084.25 997054.375 929405.9375 925540.75 935593.8125 905792.6875 889524.625 939620.125 985964.5 2-isocapryloyl-3R-hydroxymethyl-γ-butyrolactone 894935.0625 936530 818306.125 908191.625 813606.5625 681600.4375 754174 622819.125 639586.625 873553.3125 590926.6875 683541.625 644332.6875 639286.625 674101.9375 834184.75 807624.6875 529979.125 Asp-Leu-Lys-Lys 9305.96875 10452.86133 9570.075195 9645.160156 9307.811523 9139.62793 11417.5498 7835.101563 9540.696289 110977.8906 83400.46875 95419.38281 103134.9297 91609.55469 91467.20313 110632.9375 101762.8203 93826.07031 ethylpyruvate 110906.2969 121658.0391 291650.4063 100407.7656 107440.6328 298230.7813 110565.9375 133307.3906 259700.0469 301951.4688 296893.6875 410669.4063 274223.2813 258939.0938 449289.6563 265359.5313 282663.5313 350435 [PI (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1-myo-inositol) 91257.69531 110768.8438 138528.6563 123932.8438 94066.91406 94528.33594 120132.0156 108922.4375 140222.3594 567666.5 600501.4375 437102.6563 627207.375 466832.5625 539439.1875 585408.625 636220 581781.9375 [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 306647.75 295072.1875 282700 222874.125 221084.3594 244393.5 237875.5781 243285.5781 257581.5156 249861.875 217456.5313 215897.0625 192150.7813 209507.8281 203130.2188 168901.6875 181315.75 150060.9531 dXMP 1864340.75 1759388.625 1748467.25 1770390.25 1581634.75 1684785.375 2187373.75 2057814 2042827 4854570 4719664 4559015.5 4736111.5 4701217 4769599.5 5918106 5562497.5 5451761.5 N-Acetyl-D-glucosaminate 1366499 1122657.875 837252.4375 1242747.25 1127124.375 902136.125 1368292.375 1169662.125 918633 343306.7188 266917.4375 237475.6094 593088.3125 667180.4375 505785.2813 972619.875 926102.9375 772480.625 alpha-D-Mannoheptulopyranose 114350.5469 135472.2813 108748.9297 145177.5313 135123.6563 100503.1016 114277.3984 128551.6641 89330.25 0 0 0 0 0 0 0 0 0 Arg-Cys-Gln-Tyr 338918.9063 280298.1875 205348.2344 212986.9063 169603.1563 183886.0781 178806.8594 120026.5156 168819.2031 266344.75 246790.9063 192125.5 250205.2344 288487.1875 209310.6875 234800.8594 266830.1875 230596.2656 Muramic acid 13023748 11193949 8685386 14577819 10703005 9864954 20447382 19043006 15446870 18335702 16339600 13318194 22672584 19573744 16924802 36154268 29799176 26693632 [FA (13:2)] 3E,5E-tridecadienoic acid 163279.4375 157244.9219 127773.1172 198023.8594 237032.2031 180075.1719 151032.0625 140010.5625 117950.5781 155446.2344 150584.3125 142935.75 174582.7031 136505.0625 155505.4688 153778.0625 196215.8906 153725.3906 N-Acetyl-D-fucosamine 62869.62109 129015.3359 71063.55469 54885.66016 32604.49414 52857.88281 0 12916.20898 26528.86914 91773.61719 74573.08594 94200.94531 85046.21094 88423.03125 82685.875 87451.08594 85869.02344 94058.24219 [FA (20:0/2:0)] Eicosanedioic acid 77630.92188 158592.5 111974.9766 0 0 0 193697.7969 156696.2813 157261.3594 158421.2813 168971.8594 135987.4219 86229.41406 83978.94531 84928.28125 161409.2969 154451.3281 161874.9688 [FA trihydroxy(4:0)] 2,2,4-trihydroxy-butanoic acid 2977854.25 2142163.75 2093492 2533689 2363135.5 1948182.5 2611192.5 2516218.75 2053025 28109.21484 27447.32617 30544.31445 32124.20313 37405.47656 25487.42188 28287.23438 28478.4668 39494.01172 [FA hydroxy(6:0)] 4-hydroxy-hexanoic acid 163747.4531 144118.125 247376.4063 191915.7344 174533.5313 284809.8125 268299.3125 274296.7813 250289.4063 219386.8125 231424.2813 341904.8438 264820.875 164802.8594 266983.1563 274816.75 212845.1406 303299.375 2-trans,6-trans-Farnesal 310335.375 324473.875 302511.9063 365821.75 288451.8125 299163.25 332315.75 386062.2813 376606.5313 296360.375 223509.75 257831.9375 278904.5625 267105.9063 263160.4688 235244.5156 247570.5938 224303.1094 [6]-Gingerol 14935392 14349709 15222566 10075736 10363819 10074755 13396096 10980491 9914516 9799328 10133754 10111321 9238428 8167558.5 8183519 8458453 7874361 7687977.5 2-Dehydro-D-xylonate 55164.10547 57813.32813 105432.4063 53997.28516 54348.66016 106418.9063 65403.50781 70646.67969 114244.0703 141751.2969 129087.1875 139106.125 150282.1563 120323.0938 147013.0156 135671.5313 117241.5547 161029.5469 penem CGP31608 109330.5781 101802.9688 69752.21875 68672.36719 59654.44141 89291.90625 50879.84375 0 22394.70703 62012.10156 40910.86719 35148.34375 65605.70313 67700.89844 70230.78906 51306.95703 44500.83203 48028.55469 Quassin 25963.82813 25417.01953 26442.13477 83353.11719 63512.56641 60841.46484 55713.97266 32218.7832 37176.43359 37072.94531 34277.53906 33307.73047 32136.12891 19628.09961 10443.86816 33537.25 40249.04688 31733.47266 His-Met-Trp-Ser 0 39007.28516 0 280562.1875 253479.9219 218369.1875 512215.4375 462801.8125 409332.1563 74989.27344 86741.875 44783.99609 122106.2031 162682.0781 118098.7656 323613.625 296136.5625 280486.8125 [PR] Citronellyl acetate 73962.89844 54905.21094 65875.9375 76593.5625 95637.875 81695.52344 97097.875 90967.5 100111.4063 165347.9844 141524.875 134415.6719 129500.5625 109177.8438 143273.9531 172820.7344 155426.4531 156325.8438 Glu-Glu 0 0 54077.71094 0 0 56501.85547 8079.270508 8457.125 41006.13672 31771.48828 31027.99219 85116.60938 31518.36133 35457.13281 64468.77734 34296.96094 32450.52539 30515.70898 trans-4-Hydroxycyclohexanecarboxylate 134375.2344 166897.7031 232308.8594 219679.2656 147589.25 217620.6094 270591.0313 266710.7188 315611.5313 260207.3594 184490.7813 222749.6563 231184.5313 247466.6406 188358.5938 168991.5938 174115.0938 297803.1563 [FA (17:0)] heptadecanoic acid 2601335 2393805.75 2106504 1814814.125 1945342.5 1664494 3377247.75 3453970.25 3069075.5 4866787 4195793.5 4526364.5 3420843.25 3124149.25 3028499 4844149.5 4616129.5 4195842 (4E)-2-Oxohexenoic acid 76951.22656 74397 42700 26591.03516 42054.73438 43121.59375 117921.7891 124737.1328 132655.2188 56254.28516 60074.41797 148690.1094 57132.57813 52535.87891 56658.01563 50349.9375 66737.03125 61224.92578 2-hydroxymethanesulfonate 182185.7813 179280.9844 143058.7031 188602.9219 170565.1719 153034.9063 138080.7344 128726.4297 98978.07813 81123.36719 53711.16406 60003.29297 100245.5313 110567.1016 96355.04688 96053.33594 119877.4531 106008.8594 Diethyl 2-methyl-3-oxosuccinate 196147.2031 152518.9531 169637.1406 148487.7344 97496.67969 115049.8594 296267.1563 187690.8594 161767.4688 151533.4531 173374.9375 143279 113002.7109 70749.39063 84494.64063 140674.6406 191007.4219 86685.78125 L-Ala-L-Glu 128997.7344 128802.5859 275429.1563 151228.4531 170001.0313 322103.4063 314233.8438 239480.7344 302676.5 972672.75 766528.75 864508.875 993741.375 680637.125 926537.3125 1037044.938 919654.375 893382.4375 glutathione-sulfite 87729.05469 76177.02344 73309.64844 106299.875 95475.29688 113201.1875 237743.4219 204443.1875 194188.7656 177299.2813 154940.1875 131402.9375 302026.25 300794.2813 256470.5156 285061.625 229877.8281 191217.5313 Nonanoic acid 8642689 9049268 9932818 7853481 7956134.5 7899430 10130939 10605955 10226594 8454085 9089972 8784906 7777764.5 7415608.5 7856670 8272258 8638735 8432743 [FA methyl(6:0)] 2-methyl-hexanoic acid 881491.9375 954968.5625 912554.6875 541152.5 575999.9375 672483.8125 1047460.625 952730.5625 1054135.25 894426.25 923686.5625 1077133.375 879333.125 814956.5 878752.625 792251.875 912862.6875 1011605.063 (2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate 293939.7188 521405.125 314508.0625 347372.125 422234.3125 335248.6563 402840.5938 315343.4375 524122.1563 316431.4688 356265.3125 291492.1875 396798.25 284754.4063 320794.1563 379943 288227.5938 396931.9063 Capryloylglycine_2 826194.375 807588.125 854587.625 882479.5 611823 333631.6563 1243836.125 1189677.5 1158977.25 800652.125 573210.875 690231.9375 742123.9375 566217.5625 448125.7813 622093.5625 647277.1875 581385.625 N-Undecanoylglycine 6693795.5 6057548 6034480 4439914 3814378.25 3604712.5 7228439.5 6714847.5 5516785.5 3739441.5 3389082 3773826.25 3603220.25 3612724 3770379.75 4187678.5 3978187.25 3972586 [PS (18:0)] 1-octadecanoyl-sn-glycero-3-phosphoserine 566470.375 688264.5625 849239.3125 294907.9375 388077.875 377907.0938 832860.1875 947477.625 1231602.75 688242.3125 782608.125 905296.1875 752287.5625 762015.375 980535.1875 973453.3125 1010030.375 1255926.625 Cys-Thr-Ser-Tyr 90002.74219 72754.57813 105095.4531 71881.29688 59106.65625 77724.55469 287573.625 218915.375 285351.5625 0 101039.0234 187984.7656 0 183709.0625 108186.7266 0 0 0 Dehydrojuvabione 528215.0625 374410.5625 358065.8438 157075.3125 140515.3281 160726.1719 307227.6875 280750.0313 335075.1563 205537.7344 180952.9531 153475.6406 164879.2188 124330.7578 107333.8516 164329.9531 225500.6406 181309.3594 Glu-Asp-Met 117947.4609 113383.5078 118358.9766 34151.62891 40315.125 38815.32031 68126.21875 70633.00781 58483.32031 0 0 0 0 0 0 0 0 0 2-Oxooctadecanoic acid 1008140.188 917995.25 880925.375 610180.8125 588161.25 620831.125 1412481.125 1380664.25 1243170.5 9469225 8557022 8414801 6928601.5 6126516.5 6003933.5 10435271 8870877 9234429 3-acetyl pyridine adenine dinucleotide 36977.46094 31647.29297 18939.85547 19233.08594 19314.25 6775.466309 40818.62891 41123.91016 20969.60742 72399.88281 43310.94141 35370.76563 60827.54688 37022.22266 42378.47266 141974.1719 123101.0625 81172.0625 [FA dioxo(8:0)] 4,7-dioxo-octanoic acid 198397.875 443310.2813 160915.5469 225033.0781 327126.25 217919.8281 234891.6875 241907.0156 212921.0156 292804.4688 370668.2813 229382.3125 223717.4688 245061.6875 258717.5156 311345.8438 323588.4063 321275.2188 Diethyl adipate 516626.2813 446507.125 441405.9688 409125.4375 305665.125 313202.8125 514188.3438 641220.9375 525454.4375 498132.25 351621.1563 364773.625 276731.3125 261819.0781 215470.5156 278027.4063 323714.125 247671.7188 phlorisobutyrophenone 0 40500.09766 56147.78516 0 28686.25391 64970.01953 71281.54688 68162.5 71175.15625 49797.67578 55046.97656 60564.25391 37750.60547 0 96837.89063 43980.22266 35513.42578 41215.23047 4-Propylphenol 98295.25781 121255.9375 119270.9531 68647.875 75704.75781 95310.59375 172663.1406 184878.1406 171609.0938 67905.0625 58763.51172 58430.30078 118016.0781 107753.3203 96201.125 59970.58594 47189.11328 60897.61719 Furfural diethyl acetal 128758.8281 123268.3828 78270.60938 87969.875 110246.4844 79095.45313 1398936 1289401.125 1011649.375 472722.9063 302604.2813 255434.0156 249574.8281 210909.3125 175348.7813 379155.625 284997.8438 272350.8438 [FA oxo(8:0)] 3-oxo-octanoic acid 171095.5156 199182.6719 226810.7813 384369.125 343958.75 354228.625 646269.1875 602196.125 602959.4375 514167.75 581523.75 536498.1875 359504.0938 360461.2188 401513.5625 543731.5 551354.8125 541618.8125 penem CGP31608_2 222010.625 247713.2656 186461.1875 0 219853.7344 75734.84375 298128.7813 212867.9844 287190.9688 427775.0938 277736.125 250994.2188 527796.9375 317954.125 386911.625 390902.0625 375714.2813 437550.3125 Tauropine 92771.89063 61950.1875 50960.11328 0 0 0 346533.5625 300198.4375 244776.0313 663558.8125 566366.5 493758.25 458902.875 441340.4688 354109.0625 764047.25 690841.125 639994.6875 [FA hydroxy(13:0)] 2-hydroxy-tridecanoic acid 1635588.875 1451684.25 1532226.875 878739.5 851938.6875 800661.375 1438311.75 1286054.625 1417783.375 1212507.875 1368904 1207511.375 1060366.625 923412.9375 917228.875 1098407.375 1169905.875 1090812.25 1,4-Bis(2-ethylhexyl) sulfosuccinate 512804.5313 461340.7188 409885.0625 366481.9375 227241.375 180671.7969 226622.5469 284635.5313 221358.875 305046.0625 253031.9375 236736.4063 327604.8438 249000.3438 314695.1563 527861.125 555048 476697.0313 2-Aminomalonate semialdehyde 59561.90234 43845.36328 51833.03125 0 0 0 0 0 0 142473.0469 129181.0938 95803.22656 157076.0313 170443.8594 173223.8906 252703.4375 250305.375 268340.5938 A-Ketoglutaricacidoxime 0 24403.96875 13154.96387 0 9899.381836 13764.92383 78322.33594 51862.28516 65676.125 85922.02344 96713.49219 92699.60938 80833.42969 67422.03906 60203.54688 73071.53125 66514.08594 80623.09375 Zoxazolamine 7966.932617 7991.352051 8891.604492 0 0 0 11827.78809 0 9104.524414 27119.9375 30762.81836 17144.14258 18931.36719 13027.73828 10112.20508 15393.60059 22686.43945 26425.77344 N-Acetyl-D-fucosamine_2 82180.89844 261838.7813 176961.2969 0 0 0 0 0 0 209036.6406 201216.3125 79155.92969 98761.98438 71208.16406 88139.71875 73788.82813 81876.33594 92481.5 Diethofencarb 0 0 24445.88867 0 0 0 95999.0625 134937.4063 105665.2656 599129.25 610279.75 596903.4375 601573.75 623000.625 540893.4375 651388.8125 554498 483043.625 Glu-Cys-Cys_2 7805.092773 0 0 0 0 0 0 0 0 136897.3594 119923.1563 108994.2031 0 24727.79297 0 0 0 0 [FA hydroxy,trihydroxy(3:0/2:0)] N-(1,3-dihydroxypropan-2-yl)-9S,11R,15S-trihydroxy-5Z,13E-prostadienoyl amine 0 0 0 0 0 0 0 0 0 37229.03125 0 23406.29688 43556.51172 24326.16797 42557.51953 21570.85742 44782.18359 36182.64453 [FA (20:2)] 15S-hydroperoxy-11Z,13E-eicosadienoic acid 0 0 0 0 0 0 330747.2188 307201.1563 245690.3438 131091.2188 82703.72656 114572.3438 69432.71875 64194.83203 0 75313.70313 76432.09375 133981.7813 Cys-Met-Met-Phe 0 0 0 0 0 0 0 0 0 171333.5781 199047.3281 134253.4063 0 69160.73438 44387.92188 130254.7734 78512.125 95698.38281 (-)-Medicocarpin 0 0 0 0 0 0 0 0 0 228552.6875 236276.4531 178908.1563 234699.6719 303752.5938 239729.4063 548759.5 569872 479216.4063 Nitrilotriacetic acid 0 0 0 17720.24414 16754.33203 14097.45605 79163.35938 78467.27344 70643.22656 66854.89844 58983.15625 50597.76563 26219.20703 20715.7168 36301.44531 44570.08594 39317.68359 31825.41797 (R)-AMAA 0 10787.02051 0 23283.5918 19214.76367 0 61766.39844 36902.47266 56095.15625 143574.7969 110747.9766 88803.52344 43950.19922 26555.79492 24714.07227 75963.32813 93567.75 58873.02734 Asp-Asp_2 0 0 0 0 0 0 0 0 0 81380.69531 51142.41797 43996.67578 0 15589.27246 20309.34375 43242.52734 53388.25781 22643.64063 Glu-Glu_2 0 0 0 0 0 0 0 0 0 95256.55469 75199.26563 71652.46875 51691.84766 81166.85156 47838.49609 118052.3125 100528.8516 96097.65625 Glu-Met-Cys-His 0 0 0 0 0 0 0 0 0 0 0 0 69030.28906 51729.13281 0 64897.80078 52553.63672 0 Leu-Asp-Gly 0 9343.354492 0 0 0 0 0 11717.17969 0 121499.7266 115848.3828 91687.35156 109887.7422 100950.9922 92392.29688 113741.7188 112628.4063 99753.1875 PG(36:3) 0 0 0 0 0 0 0 0 0 430227.4063 359443.5313 352127.8125 507835.125 502267.375 448307.3438 434735.7813 453477.9063 368032.2188 Asp-Met-Cys-Cys 0 0 0 0 0 0 0 0 0 541996.4375 531339.25 429268 460923.2188 439463.7188 426369 516736.1563 426204.8438 461278.4375 Asn-Gln-Tyr-His 0 0 0 0 0 0 0 16223.92285 0 0 0 0 0 0 0 21665.95898 0 0 UTP 0 0 0 0 0 0 0 0 0 601983 607138 602710 925016 926196 948647 1018260 1001926 888147 LPA(18:2(9Z,12Z)/0:0) 0 117207 120980 92664 160897 89289 72943 0 78313 0 0 0 101652 0 0 0 0 39680 N-Acetyl-L-phenylalanine 183379 81682 142112 216859 174610 162755 226249 342483 396262 367578 398333 535212 390534 363561 370068 485994 542370 416165 N2-Acetyl-L-aminoadipate_2 44615 51226 29915 34609 46949 37467 52810 33563 58274 174990 175767 125563 180648 212663 175690 240800 137959 150849 L-Arabinonate 3373527 3396537 3032065 8329976 7148858 6825960 9611006 8601398 7529842 816852 727009 691038 1464070 1231784 1280069 1872171 2016275 1904379 [FA hydroxy(20:4)] 15S-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoic acid 108073 133272 131163 178999 135030 152823 195161 253269 188166 216103 216159 236384 261672 273181 262461 250727 254665 230848 N-Acetyl-L-glutamate 5-semialdehyde 401967 518184 624198 1705498 1406775 1844194 2834414 2940362 3296199 1861906 1890992 1997273 880869 733473 872436 1184965 1142689 1264414 3-Dehydrocarnitine 98311 159939 159212 101489 235110 198958 135988 272071 276524 95814 196251 176666 148043 195418 234352 104481 216980 111123 1-(5-Phosphoribosyl)-5-amino-4-imidazolecarboxamide 0 0 0 78602 0 0 78111 67021 0 0 0 0 0 0 0 0 0 0 LPA(0:0/18:0) 689131 687611 693696 657148 651019 552375 660363 509633 670118 575426 466169 509023 730343 676492 639000 559201 606720 608075 Cyclic ADP-ribose 1572258 1473938 1359749 1838228 1555102 1589986 1807575 1760341 1598161 4260758 3585951 3557386 4493937 4468882 3781377 4314614 4297127 4195219 O-Acetyl-L-homoserine_2 127863 123423 93256 463822 387387 252397 798169 638100 462293 338150 234334 184488 769932 429264 384231 972364 697042 665309 Maleamate 224656 194276 228619 286923 281969 451359 234673 240083 320789 202147 89311 138828 102648 143722 171810 235959 224131 278772 Sinapoyl aldehyde 72317 65357 31174 67616 83899 65006 87462 93506 79165 53985 0 47994 45452 46511 34434 50093 54344 54124 [GP (16:0)] 1-hexadecanoyl-2-sn-glycero-3-phosphate 1963555 1906997 2035018 2145596 2267391 2239487 2100995 1806410 1885587 1906964 1676421 1685660 2389753 1939445 2265401 1961344 2013042 1844313 2-Aminoacrylate 5210 5494 5152 10047 5149 5079 6296 9242 5447 129841 125566 130407 173840 189468 172657 186028 139422 148287 4-Oxoglutaramate 15239 15883 23130 20125 15698 20900 18992 23601 24106 97651 96923 118077 98984 101258 106167 88404 89062 97627 3beta-Hydroxyandrost-5-en-17-one 3-sulfate 368101 342917 352701 586537 624321 631833 668989 770837 657002 337566 367701 256497 497488 443443 421369 368046 407210 403134 Urea-1-carboxylate 32053 32441 21321 36069 30686 43309 76441 58133 77214 37188 23280 34614 62643 39202 72325 32664 33088 38992 L-2-Amino-3-oxobutanoic acid 137469 127031 134316 167732 160396 147798 88984 120306 111686 158760 148629 171587 196647 176324 173910 231387 200552 188444 Icosadienoic acid 0 0 72236 0 0 0 87404 176726 72592 116476 192758 154501 155092 179134 95929 177740 170663 121455 [GP (18:0)] 1-octadecanoyl-2-sn-glycero-3-phosphate 1085107 908490 1006903 1061394 1038017 1224176 982747 993872 999018 1149415 827865 802997 1106632 893994 1169138 990043 959948 1101136 Oxoamide 44821 44033 59208 81062 80596 86134 84149 80408 111361 47980 46162 66340 55012 57373 65023 60960 51808 63743 PE(14:0/22:5(4Z,7Z,10Z,13Z,16Z)) 136161 145992 115788 162692 171628 154835 122030 148245 127969 221134 168679 178634 308968 249293 279438 200028 181490 189587 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 16813 11887 14843 23870 19915 24452 28224 19710 24105 2914304 2725202 2744901 3516515 3063892 3029190 3638678 3116640 2921490 N-Acetyl-D-glucosamine 6-phosphate 297720 266264 242042 392193 363256 291699 386069 373271 340750 1502708 1254415 1163305 1635763 1464050 1225988 1705652 1424225 1302603 D-Xylulose 1291229 1119874 1052309 1870271 1883993 1822524 4404576 3666215 3982516 1627990 1406066 1357386 1722565 1804423 1610341 3510152 3003871 3106234 Sulfoacetate 304716 280778 211992 262471 213579 145177 271393 264018 228645 371255 332561 274754 315031 243467 196276 319057 303787 322967 (S)-Methylmalonate semialdehyde 8897535 7706744 7341545 11893289 12510578 11087550 27149204 27280944 24454816 9847362 10303572 10247296 11933874 12360906 11491006 21451312 20759464 22132154 N4-(Acetyl-beta-D-glucosaminyl)asparagine 69965 906050 1103840 189589 913244 1445780 181744 2879876 2824029 0 301092 578112 0 348123 681336 75416 855980 1539916 Sulfoacetaldehyde_2 46765 50544 50826 58876 58439 45795 126535 137474 103303 252562 262771 226077 231903 259879 304934 349127 254288 334116 2-Acetolactate 2995391 2461783 2257565 3758966 3935058 3415764 8952258 8421797 7830467 3141732 3010161 2923111 3293515 3598634 3145936 6111501 6258461 6477277 [ST hydrox] 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid 74793 86463 78924 129908 95241 96543 128784 113421 110764 0 0 55773 51739 81042 54808 48176 88085 47649 N4-(Acetyl-beta-D-glucosaminyl)asparagine_2 279692 320332 261457 226568 241018 214061 238724 243855 228587 1027744 823268 738627 914838 899930 731165 957066 881201 868296 1-Aminocyclopropane-1-carboxylate 48459 72920 73619 109878 96399 77112 59408 149371 81682 57054 104256 103617 52961 82723 92684 63158 81353 73145 [PE (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine 862771 677724 582444 821407 756904 586586 723370 629144 469444 287895 265511 206488 287456 244882 188331 206853 240114 199058 2-Hydroxy-2,4-pentadienoate 8772421 7668045 6922452 11529123 11905292 10990448 26633800 25173446 25291414 9933171 9240912 9472016 11959750 11778949 10597546 23050766 21285726 19739222 LPA(0:0/16:0) 1178957 1115260 1199492 1272913 1515943 1551255 1212879 1157772 1131812 870304 934284 944290 1562827 1051507 1157837 920559 1067512 1170377 2-Dehydro-3-deoxy-L-arabinonate 250979 238479 243418 301616 267774 260560 334171 292721 247186 294126 236620 246207 282143 251454 258935 277539 261028 293072 D-Glyceraldehyde 3-phosphate 22393 21556 17005 0 22910 18774 55398 31578 19459 103288 100798 67345 99526 95269 84231 118016 115227 107772 2-Hydroxyethanesulfonate_2 204283 193318 225707 258261 338073 467558 255495 252279 429516 3834451 2916966 4625846 311942 371319 439978 210290 228350 291953 LPA(0:0/18:1(9Z)) 608474 559971 671221 663456 683766 752772 646588 596475 571698 640396 603314 545077 816493 653409 720577 632611 595725 684844 4-(2-Aminophenyl)-2,4-dioxobutanoate_2 0 0 0 88565.59375 180280.4688 102448.0234 289003.5313 302762.8438 213700.0625 442734.4375 515305.7188 362324 580835.4375 550967.5 390569.5313 955739.125 935980.625 858340.75 Sorbitol 6-phosphate 13685054 9164723 7513437 13173730 9954469 7745263.5 13292809 9277449 8668817 7036158.5 5612274.5 5394231 8264373 6652333.5 7106675 7255123.5 6083847 5713549 LPA(0:0/18:2(9Z,12Z)) 185579.8906 179095.4531 172617.8125 262055.625 215745.1875 199464.375 217120.3125 190100.1563 253401.4063 157785.4063 171824.0781 138235.1875 174399.2813 198592.0781 201838.1719 180667.2813 173952.0156 149828.7031 L-2-Aminoadipate 6-semialdehyde 362988.2813 342665.5938 546825.1875 243635.7813 195932.7656 232042.8125 631609.8125 494597.125 427150.625 385522.625 361893.6875 302492.4375 449415.9688 448199.4375 394841.5313 489956.6563 468946.4688 435660.25 PE(20:2(11Z,14Z)/18:3(6Z,9Z,12Z)) 1634312.875 1512071.875 1440014.875 1705648.875 1671785.375 1582409.125 1069741.125 1081532.625 1043137.75 1665792.375 1414168.5 1234698.625 2322850.75 1916329.75 1638962.625 1519342.625 1409022.75 1262021.125 Maleamate_2 664896.1875 585770.625 533038.25 783417.375 724855.75 648591.6875 757870 720261.8125 703703.5625 1158451.625 1064974.375 1022049.188 1325973.625 989893.875 1388115.75 1365301.125 1363667.875 1100261.5 [FA (20:4)] 5Z,8Z,11Z,14Z-eicosatetraenoic acid 632866.9375 677137.8125 665148 1019729.625 1106768.5 1066754.125 688580.25 770127.25 722575.6875 694463.625 853347.9375 814551.875 1000377.25 1004229.5 892630.25 923388 1033710.063 832140.375 1-Aminocyclopropane-1-carboxylate_2 82770.25781 158660.875 152989.2188 143828.7188 196904.2656 152850.5313 132922.8906 218790.0625 181364.0156 571222.8125 471209.4688 384177.9375 589507.1875 546829.5 478239.9063 505051.3438 515993.5313 512111.8438 Linoleate 2866492.75 3172266 2516944.75 6120107.5 7114583 7706307 5314875.5 5294919 4963280 5107914.5 4882674 5051555.5 5084846 4732315 4742677 6254042 5436136 5309575 2-Oxoadipate 205231.1563 165060.0625 118850.8516 292487.875 242923.3125 225293.75 448507.5938 260545.4375 403876.5 232409.1563 201578.375 251345.4688 357903.5938 304055.7188 231820.7344 420146.1563 319817.0313 339933.0938 3-Methylbutanoic acid 645088.1875 659416.0625 788131.4375 622360.5625 630827.375 894448.8125 562054.75 815935.25 879767.8125 1519833.25 1353403.875 1950617 1485742.5 1584485 1885367.875 1601824 1360484.75 1628480 PE(22:4(7Z,10Z,13Z,16Z)/P-18:0) 472071.5625 485810.4688 351164.8125 570139.625 440299.4063 318636.1563 375264.9375 344355.5625 197504.8594 174582.0781 153148.0938 122957.5781 297593.5 177317.7969 173640.6094 224611.7813 200289.0469 158229.9375 L-Glutamate 5-semialdehyde 82411.8125 91963.16406 82700.89063 168561.4063 195453.1875 159546.9375 330458.75 275358.5938 222571.7813 188328.9219 131624.2813 117415.9219 274203.9063 240891.1563 248682.5781 432178.0313 435889.3125 351837.7188 [FA (20:0)] 11Z-eicosenoic acid 183586.6094 81202.24219 156549.8594 0 0 132206.8906 209826.5625 170060.0469 156308.9063 166463.6563 189441.6094 148184.6875 145950.2344 210332.5313 169531.0625 166140.5156 152507 164893.7031 N-Acetyl-L-glutamate 5-semialdehyde_2 363852.5 476575.1563 357738.9375 400645 377839.1875 299855.4375 348490.4688 333167.3438 273660.625 3686491.75 3019525 2857056.25 4085016.25 3295052.5 2354929.25 3538245 3009301.25 2525703 [GP (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate 757104.8125 700801.25 673521.5 837409.6875 524069.875 447893 679811.125 529477.25 394294.5313 190601.0938 134741.5 113144.7109 149295.7969 131509.5938 95538.78125 175367.2188 195005.0938 165662.8125 Glycochenodeoxycholate 238032.6875 240874.25 226710.7188 323670.125 284359.9375 294848.7813 318355.0625 292677.125 304254.5938 243959.3906 174373.2344 233963.2188 266258.625 239838.9688 256000.375 270306.4688 257444.7813 291568.2813 [FA (18:3)] 13S-hydroperoxy-9Z,11E,14Z-octadecatrienoic acid 44154.49219 40013.52734 32564.66992 49945.83203 52383.20313 42148.95313 575351.375 512927.0938 581254.4375 427055.4688 445184.3438 316923.6563 436204.6875 274764.6875 354258.6875 408240.375 569688.25 430264.0313 [FA hydroxy(18:2)] 9S-hydroxy-10E,12Z-octadecadienoic acid 306380.5313 416090.875 334717.375 450664.7813 351276.0313 370059.2188 765357.4375 863209 895651.625 4648470 4185622.75 3765165.75 3415281.25 3185239.75 3055118.5 4705041.5 4215933 4364784.5 (9Z)-Hexadecenoic acid 1063595 1135620.625 1049399.375 2700450 2742401.25 2717031.75 1856098.875 1588373.375 1732009.75 3933787.75 4016316.5 4123651 2725932.5 2777470.25 2698157.5 3754444.75 3567446.5 3677283.5 N-Succinyl-L-glutamate 208793.25 128519.9688 115648.125 419266.3125 382752.375 351424.375 414307.5938 360717.7813 332559.375 50396.96094 47363.06641 32961.77734 46065.13672 74187.86719 51110.78906 100660.8672 96631.20313 93445.9375 Oxalosuccinate 14830.69141 16540.15234 8551.088867 18672.58984 19066.17383 21921.5957 23008.52539 21413.37891 15924.16406 235260.625 164189.5156 153502.0469 139083.6719 113222.4609 116367.6641 221418.3281 218304.3906 195961.0625 [GP (16:0/18:1)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphate 1330687.625 1192219.625 1102326.125 1187591.625 943688.625 737028.1875 876931.625 912698.4375 645251.6875 429768.2188 289763.125 258314.8281 267280.375 246012.1563 217756.6094 349448.7188 407054.0313 344414.0313 5-Hydroxycotinine 98647.86719 184894.5938 147535.5469 88222.39844 205131.6406 257898.7656 160244.7656 191324.6563 169149.5781 60144.69141 172602.4844 78571.03906 73188.38281 99063.24219 97230.52344 86203.20313 105119.6328 102304.3359 N-Formyl-L-methionine 648913.875 537128.5 517660.875 762787.625 751101.4375 667729.75 509851.5 605991.875 651878.375 280155.2813 264750.9063 370055.8125 548579.6875 583535.0625 598164.5 732337.625 540261 593063.125 Octadecanoic acid 50043988 44762604 45096464 69074752 64585660 64376968 51529244 49287188 46235192 37636940 34155376 32674744 64598392 56914112 57205756 53310624 51024184 48551236 Docosahexaenoicacid 282602.8125 212127.7188 256000.6094 318640.0625 298457.625 459886.6563 102053.375 162152.9219 139063.4375 143763.0781 141590.7344 179004.5313 230740.7188 168630.1875 249145.125 121091.2188 208455.75 183737.4531 Docosanoic acid 194133.2813 156389.1719 160066.3906 0 186167.4688 99814.91406 171087.7031 138572.375 142485.7969 226118.4063 179344.0469 233842.8125 261985.7969 302651.0938 214859.1563 285152.3438 222251.125 240277.7031 L-Glutamate 5-semialdehyde_2 434952.5938 733070 495213.625 529288.8125 639492.375 538861.75 513335.7813 480057.9063 524534.1875 1025680.938 957934.4375 737594.3125 1828051.75 1430593.75 1387475.25 1389197.5 1117038.75 1448598.875 Orotate(Fragment) 189656.0938 286737.5625 347898.4375 203083.9531 215699.6563 305305 165577.7031 237270.5156 288832.9688 494430.5 483840.7188 570118.4375 362987.9688 458290.9688 536590 540846.5625 497795.0625 622962.875 4-Amino-4-deoxychorismate 417962.75 359758.5625 280073.3125 384664.25 340937.2188 333883.5938 458460.4063 389667.0313 363424.125 268173.2188 281097.7188 218934.625 318902.2813 250253.125 264981.1563 322860.1875 283395.25 226656.875 Icosatrienoic acid 61328.85547 69868.02344 66783.8125 151377.5156 101125.0781 124158.3438 115896.7109 159234.3125 221511.9844 278921.6563 167091.9844 162788.125 245895.2031 221680.7969 235016.9688 255433.3906 219293.2813 215135.1563 Phenylacetaldehyde 44766.61328 49936.73047 64696.97656 53855.54297 85218.07031 96297.16406 53240.52734 54390.98828 57633.25781 94963.55469 72521.42969 53926.46094 48222.85156 27686.35742 54387.80859 48685.52734 29758.95313 84572.82031 3-hydroxyacyl group of bacterial toxin 541802.125 727447.6875 634189.3125 199325.7188 192268.5 162658.0156 1111489.25 809390.875 941742.875 244940.7969 212026.5781 183939.375 255994.3906 189676.4375 199634.4531 332900.5625 476020.5313 313600.0938 5-Hydroxyisourate 111117.6328 87700.54688 58513.19141 81420.96094 74804.60938 47750.16016 210728.6875 154051.9375 152050.5625 154212.9219 116644.0078 87795.78906 112209.5469 104881.7969 82384.22656 154309.0469 128695.8594 107563.0781 (S)(+)-Allantoin 27008.14258 30693.61719 24539.09961 43237.20703 32741.18945 41781.07422 49971.78906 63543.57813 50978.36719 19958.66211 25385.75195 34301.84766 20414.86719 28932.01953 33883.27344 15217.9541 36844.85156 27675.57422 N-(L-Arginino)succinate 0 0 0 0 0 0 0 0 0 56837.24609 62558.36328 52909.49609 62118.375 77212.15625 54885.89844 74445.47656 55993.23438 59831.58594 10-oxogeranial 57928.56641 28409.18945 34007.57813 40721.98438 46892.26953 56577.82422 70016.50781 91054.92188 69448.10938 58736.05469 48218.18359 52227.30078 64698.78125 61708.52734 79426.99219 81005.05469 88389.03906 67755.53906 9-Oxononanoic acid 707092.125 731715.25 739586 490610.3125 433134.75 485874.3125 1349758.625 1202038.625 1219255.75 1247400.25 1107804.625 1107083.375 663063.6875 604861.5 677888.125 1125756.875 1012798.813 1236325.125 [FA] Methyl jasmonate 51667.47266 59086.10547 29145.23828 31499.98047 35344.89453 49915.48828 104690.7891 101599.9375 93828.28125 172816.1406 165155.5313 148343.4688 200987.8906 120986.6719 82009.21094 143976.6094 139102.125 160258.0938 Traumatic acid 202362.1094 152195.5313 169299.6563 111551.8359 60396.74609 99580.66406 441040.375 407584.625 358257.6875 597725.4375 667739.875 620339.6875 672543.75 588948.9375 535591.1875 870228.125 645605.4375 695871.375 CMP-N-acetylneuraminate 11107.12207 11179.64648 13736.04492 20519.05078 0 0 0 0 0 1467585 1552941.625 1220622.875 1705831.75 1418968.375 1410750.125 1704183.125 1485397.375 1329579.375 5-Hydroxyectoine 12111.24219 24860.95117 20120.42969 30165.69922 23767.12891 23349.51758 62891.71875 61461.75391 72210.60156 54157.92188 46454.48047 49652.28906 13788.93652 14433.61133 12863.07617 26739.97852 24777.0332 24099.39844 7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one 114537.2031 88154.65625 98073.14844 0 0 0 97570.90625 94902.38281 80592.57031 94070.90625 134531.5938 106142.4375 72865.35156 42676.39844 60216.28906 163184.2344 140940.1563 129191.8906 N-Formyl-L-aspartate 42831.83203 39913.20313 38587.66016 32769.00391 28724.44922 23248.14063 37393.14844 35936.55469 28478.07031 138883.8594 138477.75 118006.9297 143145.9219 143391.1563 121931.8125 208758.0313 187236.9063 192582.2031 Phosphodimethylethanolamine 35786.69531 27900.01172 28518.96484 0 0 0 35087.16016 0 0 490660.9063 580565.6875 443618.125 624974.9375 534277.9375 494041.9063 687413.25 622108.625 600381.875 Abscisic aldehyde 56477.60938 56807.12109 42897.54297 0 0 0 199983.8281 192365.0469 153131.9688 191146.0781 162217.375 140046.5156 92124.32813 51939.6875 51575.32813 146999.1406 129913 121027.2969 2-(Acetamidomethylene)succinate 36377.26172 40683.62109 39645.63281 39484.74609 0 0 108335.1484 67795.52344 60659.55078 234656.2813 216936.8594 184842.9844 205064.0781 183267.2031 153692.4219 236236.4531 210148.625 193927.3125 [FA (24:0)] 15Z-tetracosenoic acid 0 0 0 0 0 0 0 57386.12891 0 178986.3438 210431.4531 241697.7344 243546.9531 217028.2813 241734.5781 198860.25 222346.1406 182757.6563 CDP 0 0 0 0 0 0 0 0 0 79344.07031 74805.36719 88620.92969 103633.8438 111890.1719 124123.1563 87735.63281 89956.13281 102933.1406 L-Cysteine 0 0 0 0 0 0 0 5515.802246 0 0 0 0 0 0 0 0 0 0 4-Hydroxyphenylacetylglycine_2 0 0 0 0 0 0 0 0 0 201858.5313 157633.9219 166388.875 247454.375 238561.7344 224950.1406 220006.4844 207932.625 192028.5156 Pseudouridine_2 0 0 0 0 0 0 0 0 0 1095197.875 1292937.125 983962.8125 914599 1182508.625 838033.1875 1019209.063 1119425.875 782448.9375 N-Succinyl-L-glutamate_2 0 0 0 0 0 0 0 0 0 928020.1875 779831.9375 641901.8125 822210.1875 719603.9375 601419.9375 760407.875 745756.875 711257.1875 5-Phenyl-1,3-oxazinane-2,4-dione 937658 782684 819113 2906092 2554219 2527073 4899651 4903173 3926083 2688427 2029537 2317863 971459 910753 703196 1513653 1311357 1437616 Cyanuric acid 50693 38131 34459 419137 395375 394086 44932 42359 38380 50608 37635 37637 56169 75190 55398 50234 47062 40626 Salicylaldehyde 142292 114897 116239 149940 127687 153921 184972 127697 121063 131788 145026 128965 104288 136126 111782 112986 105333 109493 cis-1,2-Dihydro-3-ethylcatechol 42228.37109 47611.44141 30384.67383 27424.78906 23862.08203 14756.38574 77761.11719 76417.53906 64200.55859 93302.58594 90922.33594 83426.82031 64150.27734 56342.375 52337.74609 101825.2188 89246.39063 88362.14063 S-(Formylmethyl)glutathione 71041.69531 69017.22656 51718.52344 65988.60156 62577.88672 53162.15234 45657.70703 54734.82422 39398.73828 90540.38281 92052.28125 95558.55469 106300 117190.4531 84486.30469 103497.2188 104720.2734 89040.80469 N-Hydroxy-1-aminonaphthalene 57785.22656 61819.97266 50554.35938 30207.79883 32059.62109 25265.06055 219028.1563 231090.5156 215934.9688 0 317879 298658.9063 262614.875 251285.3594 230106.2969 247513.125 279800.3438 251287.3594 (1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene 0 0 0 24664.81836 0 0 31699.42578 36268.73828 26832.72461 0 0 0 0 0 0 0 0 0 cis-3-Chloroacrylic acid 0 0 0 0 0 0 25032.34961 22696.625 35485.76172 0 0 0 0 0 0 0 0 0 Dichloroacetate 0 0 0 68521.63281 64353.25781 197413.0938 597749.625 585639 555279.1875 124516.4922 232747.5469 355060.25 0 0 0 0 0 59423.45703 hydroxypyruvaldehyde phosphate 0 0 0 0 0 0 0 0 24652 83488 74461 103526 99337 102460 91763 148548 166479 162050 Obliquine 113060 28682 145231 223651 160424 227418 146291 342088 115576 0 231519 189571 59804 163258 109195 190093 153139 43236 P-DPD 159911 157155 166036 321321 265584 267953 354185 278291 284995 352960 322639 297423 699356 741411 685218 804079 712928 776506 herbicide 14A 340175 95374 206100 264511 175059 369544 369281 197722 377088 203640 189757 208909 361630 198593 212244 193713 223966 163120 Met-Met-Pro-Tyr 43034 27816 0 64560 65903 22522 97015 90405 31711 54082 53392 16918 76634 60365 41783 123152 99308 43088 PS(P-18:0/17:2(9Z,12Z)) 201845 156234 138541 129471 117691 131718 265017 211854 215055 266979 200439 189977 216704 229311 185647 241077 265332 203721 GMP-N-ε-(N-α-acetyl lysine methyl ester) 5-phosphoramidate 33402 33234 46459 43320 0 47521 217198 267415 293341 0 39613 37461 0 0 0 264035 243947 317458 PS(40:8) 300543 263154 324772 312594 285689 352264 204909 193622 185872 0 170163 0 196290 181478 179476 182512 169104 153103 [PC (17:0)] 1-(10Z-heptadecenoyl)-sn-glycero-3-phosphocholine 64917 57241 73260 0 27330 49172 35620 38070 34152 359013 317157 304440 287561 189424 204086 277084 275265 310456 [FA hydroxy(11:1)] 2-hydroxy-10-undecenoic acid 59413 54246 85602 70437 69945 87389 113252 102161 77997 131909 125891 116288 105108 116416 86666 134777 116149 120611 Indoxylsulfate 346747 477680 362076 580126 603289 525881 348831 445813 496596 281597 258797 296779 451862 322923 374599 362491 304763 365482 L-Glycericacid 109436 216773 139028 146709 282682 216986 169955 303413 320767 88934 154646 159336 151030 234453 265574 138839 248952 271580 L-Ala-L-Glu_2 108640 74300 144834 204257 144994 123941 324874 187970 250902 119551 118818 233710 140059 120535 148471 138832 136560 167640 phosphinomethylmalate 351610 256218 261558 484521 440761 363826 480423 453352 385525 225814 152315 137018 399061 297645 266978 298312 297660 261724 LysoPE(0:0/20:2(11Z,14Z)) 30004 23198 31096 0 28023 24427 0 0 0 622853 527336 450003 457640 359618 409643 495343 505212 472142 2-Butyne-1,4-diol 67013 68610 127974 109366 119323 132683 123649 129282 184769 173795 160348 189494 210934 190566 216307 216125 159409 248763 octulose 8-phosphate 331838 301143 308778 447218 398785 389966 520334 480672 461342 375879 355424 348652 710779 647897 620061 977307 925247 889065 Vinylacetylglycine_2 49822 63362 101726 116133 91529 203448 110278 99017 154336 68401 68980 98378 85703 89838 185137 66872 79151 86141 2,3,5-Trihydroxytoluene 28131 18000 24861 28517 31913 19758 181195 176871 135644 27527 38144 22955 34058 25038 25275 187034 67762 85377 Ala-Asp-Ser 133984 113695 104974 59541 79884 107129 80524 72226 55275 247883 236200 240372 294400 251727 247737 298696 298576 287746 3-dimethylsulfoniopropionaldehyde 639986 527104 483031 832383 852967 714104 0 12135 0 718758 652448 675770 756130 760852 660286 0 0 14619 PS(15:0/22:4(7Z,10Z,13Z,16Z)) 209315 288152 163159 520374 294468 219648 316447 237229 210925 664606 668117 543683 585254 505832 544681 654563 638609 536857 Muramic acid_2 263559 204961 151865 806941 605485 478927 1402227 1169900 866036 671984 526400 389132 1287863 1058750 940441 1847854 1669790 1395399 Glucosyl sphingosine 333792 333913 356705 314150 355899 276953 336089 305197 294012 53133 58115 0 52048 89489 96137 44143 101588 50920 MG(0:0/24:1(15Z)/0:0) 343611 254887 249944 208813 225116 235414 271405 263611 200936 241643 225239 192477 230793 206015 226135 224940 235433 229816 Asp-Ser 36590 42618 38275 26487 23243 26149 28404 33537 25362 133078 112259 110428 103216 80211 128551 130711 94733 80251 Sedoheptulose 116795 102946 109484 128249 114318 111940 130115 128602 104334 0 0 17292 0 0 17760 20814 22358 20271 2-Dehydro-D-xylonate_2 56276 50974 48249 93148 60767 54684 91414 83192 77729 53219 41277 46299 48266 66417 69892 86675 81087 88507 Lys-Asp 30656 34644 40688 33892 25662 35311 24639 24741 37820 127353 157061 157684 136111 133916 126643 144012 134123 139757 PI(38:4) 2742053 2529538 2025021 2836415 3088581 2408145 2164620 1765700 1498473 5160649 3931191 3328242 4377585 3825548 3203213 4253299 3935561 3549505 alpha-(Methylenecyclopropyl)glycine 128042 202809 149483 231630 224195 226571 252958 305157 287878 201794 246784 235728 167962 233213 288751 248722 225058 281453 Hydroxymethylphosphonate 486525 517854 786028 818044 864590 1112729 1078001 1039896 1207395 1074145 1028640 1121616 844209 749159 1061720 1046676 908085 1258556 PA(36:4) 656269 583046 529697 832187 621751 705260 476894 404817 351742 290011 239578 204189 380398 309780 267298 274322 301708 312419 Benzofuran 1011181 1162143 941693 1308129 1288416 1272960 1358799 1356352 1572640 851903 730484 846321 898375 830327 896319 838596 755953 724448 indole-3-acetyl-valine 51231 42466 24004 57615 65768 57053 82650 76359 67753 19377 0 0 49218 31072 36684 27446 29192 33022 5-Hydroxypentanoate 192025 282184 656753 387521 434370 815297 383460 370036 658390 318533 278250 496059 380550 489368 626902 350589 246279 539234 PA(36:3) 698315 626416 478789 626703 577337 451632 361584 389765 301057 185512 186324 154172 213306 190884 172637 241181 243791 200977 6-Acetyl-D-glucose 17541 12038 11917 22430 46776 18429 87396 62694 60364 175326 136564 128949 175552 143390 142902 212503 188304 196075 3,4-Dihydroxypyridine 22688 20587 19075 24646 24737 22682 29442 28260 26239 1239458 1077333 1165123 1506736 1155575 1308239 1489914 1268042 1129025 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan 2003959 2132075 2456153 2727596 2931839 2466156 2712999 3022773 3045089 1584547 1193448 1502995 1664836 1565743 1676442 1745744 1638917 1551819 N-Butyryl-L-homoserine lactone 303484.2813 269626.9688 315743.1563 313066.5625 361156.4063 331144.5 640393.875 855613.3125 791958.875 681161.1875 607412.1875 627462.25 583292.6875 496690.3125 485453.4688 528648.625 584976.8125 485069.9688 Clitidine 5-phosphate 51087.83984 44075.88672 47417.70703 92899.9375 78522.125 51583.16406 117760.8828 95378.52344 93485.16406 0 0 0 0 0 0 0 0 0 PG(P-16:0/15:1(9Z)) 76793.30469 61167.13672 61120.50781 0 0 0 126345.8672 83392.07813 101786.0234 442132.75 374646.125 329305.7813 296984.375 361991.5938 266903.7813 404690.5625 396159.0625 371647.3125 Camoensine 251946.0313 267895.6875 215970.5 393721.375 375651.9688 390362.0938 430986.75 435542.0938 423214.6875 173761.9375 159849.375 150430.3906 261628.6406 222096.2969 236625.9375 224799.4531 224721.3438 262378.5 ADP ribose 1,2-phosphate 316431.7813 311375.5313 283653.8125 460485.1875 401380.3438 328889.625 411526.3125 380951.5 372956.4688 577022.25 465889.4688 478597.375 596228.8125 660513.375 568600.5625 589252 548412.5625 517545.2188 1,2-dioctanoyl-1,2,6-hexanetriol 1541572.25 1676000.5 1560584.875 1591620.125 1287845.5 1278505.25 1597833 1408384.25 1359458.875 1412402.5 1190768.625 1160539.5 1516753.625 1398250.375 1307233.75 1444746.375 1420833.375 1414797 Cholesterolsulfate 2709150.75 2509237 2088094 2699338.75 2450584 2348432.25 2339671.25 1934243.625 1616303.125 2477825.5 2322609.25 1867714.75 2576790.75 2422937.25 1998977.25 2406097.75 2338317 1987327.5 (2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate_2 34643.11719 57197.90234 43190.29688 99476.39844 88067.64844 67966.64063 159105.1406 142813.4844 138817.875 72711.53125 67336.32813 53873.03125 88657.77344 83199.85156 78729.97656 164570.4375 140600.4375 156723.7344 melibionate 502376.9375 332926.25 301702.4688 494714.5 378169.7188 280832.9063 457841.875 304728.9375 350340.375 72963.22656 54497.47656 31691.88086 37147.87891 42166.26172 38542.80859 55780.46094 34131.98047 23185.86523 2-Butenoate 755434.75 600424.8125 586901.0625 918743.75 976926.5625 779480.75 2238007.75 2101041.5 2086531 714397.25 743938.5625 728147.8125 916509.75 858521.125 830611.6875 1941046.375 1540042.625 1668718.25 Ala-Asp 46328.24219 42633.79688 47157.57813 25568.79492 25122.10352 30631.27344 30861.42578 33699.49609 25928.98438 111235.1094 106072.6328 112600.0313 91217.67969 84723.41406 92067.48438 104872.1953 89723.27344 89839.10156 Phenol sulfate 192751.6094 201762.0781 150204.2813 224810.3125 206098.5156 193224.1094 290589.0938 213176.625 265091.6563 172552.125 142360.8594 143029.5625 211199.2969 184359.9688 173813.6094 196560.1094 189751.0313 181451.0781 Tetranor-PGE1 132920.4375 157877.0156 120519.3203 163368.0156 114397.3594 121311.3125 130027.8594 146009.4375 119543.7891 149564.5625 128121.6016 99780.94531 120695.1094 127893.9375 155664.9531 124829.9844 128115.8906 132200.1406 PI(38:5) 574087.625 446857.9688 381206.5938 565780.375 590787.625 480054.2813 371464.0313 396022.9063 306880.1563 483952.8125 469010.7813 390206.3125 478251.5625 455306.6875 472702.4688 478506.1875 481681.875 406150.5313 Galactinoldihydrate 302851.5938 271046.375 222550.0938 306602.3438 251557.4219 198098.1094 459981.75 351666.1563 316523.7188 0 0 0 0 0 0 0 0 0 6-Acetyl-D-glucose_2 229427.875 176306.9688 178458.3281 241659.4219 167523.5156 145268.3594 361271.5938 231447.1875 193387.1719 285568.8125 99021.54688 177987.9688 283568.5625 227929.0625 284429.5313 437488.3125 344786.9688 370443.3125 Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate 359531.2188 373413.6875 488741.7813 641195.75 749858.8125 953165.125 611210.25 688460.9375 834002 545202 676308.75 726029.375 618742.625 810096.125 869924.5625 863764.25 853285.0625 1038141 Thiopental 48326.46094 50315.08984 41524.48047 85099.46875 64949.32031 62226.13672 191224.6719 127497.8438 138384.4063 0 0 0 0 0 0 0 0 0 Demethyltorosaflavone D 708657.125 581195.3125 635781.375 755237 714624.125 705848.625 635668.625 634348.625 703365.0625 508035.5313 300481.3125 346677.5 375727.375 352186.7813 388573.0313 352327.2188 345420.25 301428.7813 Glu-Thr-Thr 125520.1016 110405.3359 67710.39844 208766.8438 206498.1563 139699.7344 142238.625 162306.3281 120608.4688 0 0 0 0 0 0 0 0 0 PIPES 21703570 19787050 14130767 27304862 21535442 16979002 24633568 22370238 16910608 24894942 20585234 16190487 22779506 19620760 17018368 23607822 23218754 19541630 N-Acetyl-L-leucine_2 935745.0625 719292.0625 575536.0625 749264 799671.5625 682310.5 842284.0625 765045.9375 537705.8125 88493.22656 74839.5625 64963.12109 61375.38672 70768.89063 77374.91406 105940.1484 89258.30469 77052.51563 PI(36:4) 1007879.438 932583.875 745911.1875 1456452.875 920527.8125 868096.9375 937589.5625 743300.25 763684.6875 264215.625 0 0 425301 300354.5313 233591.875 272931.7813 219124.7344 0 Fagomine_2 620416.6875 486897.2813 379597.7188 513732.0625 489495.9688 433801.125 511538.9688 437592.0625 409082.2188 354413.7188 299517.75 248341.9844 357879.3438 295416.375 323148.6875 326895.2188 348182.5313 303687.2188 2-Octenedioicacid 144100.6875 124106.0625 133359.7656 140750.5156 196812.9844 144319.3438 161988.6875 205058.9375 156329.2656 151730.5938 133557.1094 147751.1875 60703.72656 116486.2891 139946.7344 122791.8281 127120.7109 127125.1172 Asp-Gln 37848.73828 32731.23242 39163.16406 37966.26563 40028.92188 37664.19141 84675 90494.25 90723.53906 133372.8281 99788.83594 109087.3672 91030.45313 79984.46094 82717.92969 123329.8125 103834.3125 91585.54688 2,7-Anhydro-alpha-N-acetylneuraminic acid 5911245.5 5692903.5 4185945.5 5560235.5 4802723 4059677 5635131.5 5073371.5 3925550.5 13922333 11876892 9616092 12858233 10671337 9813977 12973745 11741857 9938750 [PC (15:1)] 1-(1Z-pentadecenyl)-sn-glycero-3-phosphocholine 327370.4063 295121.3438 371012.2813 263778 277815.25 280581.4688 307521.1563 291808.8125 349012.9375 82658.53125 101061.5391 86822.75781 148947.9844 161512.3906 199566.0469 145365.3281 130115.1719 133663.7031 Glycerophosphoglycerol 182604.8281 186660.6094 832769.9375 246662.2344 220942.8438 888246.8125 261888.75 255417.7656 669907.0625 1065521.125 1025468.688 1088876.375 1180293.375 976227.9375 1151633.5 1267987 1219413.375 1189597.125 nocardicin G 90986.00781 121333.5547 103645.1484 65366.54297 84222.01563 90523.84375 66458.92969 68687.8125 90292.69531 0 0 0 0 0 0 18283.79492 19310.5293 42380.29688 Gentisyl alcohol 79972.71094 90629.14844 63471.77344 93653.75 56061.00781 49835.97656 89149.98438 82390.16406 110477.7813 111503.6719 96448.96875 76568.60156 94442.48438 68012.29688 65699.05469 101874.2109 108485.5391 69949.38281 sn-glycero-3-Phospho-1-inositol 32627.40039 29766.05859 35796.875 30303.75 28666.47461 21940.39648 32394.89648 24047.08008 32158.45117 348356.1563 270217.9375 319371 266119.4688 304115.4063 276333.25 293663.6563 338762.6875 320139.9063 [ST hydrox] 3alpha-hydroxy-5alpha-androstan-17-one 3-sulfate 205984.7344 176419.5938 181410.3906 334704.5313 312983.375 258726.9688 346350.625 282649.1563 327162.5938 180536.6094 180809.7031 165202.6719 215870.2188 198711.7188 225504.7656 258318.75 190479.6563 308409.125 7E,9E,11-Dodecatrienyl acetate 921942.5625 1001551.438 1289689.25 661281.5625 816017.25 759212.875 901060.8125 846105.125 786633.5625 700464.8125 789215.4375 778743.3125 711464.375 648688.25 695086.875 630578.875 568031.0625 664970.625 (1S,2R,4S)-(-)-Bornyl acetate 260443.9844 235459.3906 238067.6875 352496.3438 326969.4063 323708.9375 441523.3125 394588.4375 463371.3125 676177.0625 586512.9375 613917.25 824199 742208.1875 770314.125 760246.1875 712991.4375 732930.3125 [FA (14:2)] 5,8-tetradecadienoic acid 0 0 29539.00977 67699.08594 161238.1719 109584.4766 41411.33594 43655.80469 23748.59961 90432.72656 100659.6094 87657.60938 36538.13672 52990.70313 30516.51367 45819.71484 50746.82422 32770.54297 N-Butyryl-L-homoserine lactone_2 116450.3672 106665.3359 109647.5625 102054.3359 86651.11719 115118.7734 283796.9375 218364.8281 275565.3125 161097.3281 185629.2656 220768.9844 194753.3906 181656.9219 170968.7656 208886.7656 179398.4688 209010.7344 N-(2-hydroxypentadecanoyl)-4,8-sphingadienine 140413.4688 93336.45313 93576.28906 56968.03906 33193.93359 42038.14453 105563.3594 114546.5313 79095.64844 69356.30469 74456.05469 62187.08594 95591.97656 0 71040.09375 116577.5313 133776.5156 96628.74219 N-Glycolyl-D-glucosamine 37239.10156 41667.72266 37694.17578 72324.77344 67323.63281 77455 125518.2656 143309.7031 133780.4688 412942.9688 429108.875 436753.1875 497360.0313 526449.0625 502959.2813 945065.3125 1006737 992998.3125 PA(36:1) 571902.625 438973.3125 366994.5 381901.5625 410906.125 218079.6875 392175.5625 320057.3438 256851.7188 0 0 0 0 0 0 0 0 0 Ethyl 3-oxohexanoate 140112.2344 130444.7422 229363.1094 199594.9375 141412.0313 221361.1719 173053.6719 276200.1875 288206.7188 115453.4219 255522.5625 216269.6094 111389.4297 244223.5781 175742.7031 238747.1875 248881.1875 314140.6875 1-naphthalenesulfonamide, n-(6-aminohexyl)-5- chloro- 113091.5156 117605.8828 134677.4531 220143.5 240484.6875 244034 263029.0313 241190.8906 323576.9688 0 0 0 0 0 0 0 0 0 Thr-Ala-Ala 26968.60938 21535.73047 34842.80859 33903.40625 28552.36133 32323.88867 27973.51953 34811.65625 28751.00781 108700.4766 119530.2109 124957.7031 119525.8203 114867.0703 102695.4766 116352.8594 115494.3281 132937.75 N-Undecanoylglycine_2 328176.6875 358758.7813 323566.1563 231964.0469 298231 271931.1875 263354.3438 278442.5625 333768.9375 256839.8906 279033.25 275990.9375 327664.875 268990.875 329310.5313 305864.7188 343254.0313 304206.4375 [PE (16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine 207455.7969 229867.1094 240263.375 211473.3594 203871.0938 240843.0781 242443.3125 233001.0156 253213.6094 0 35620.59375 83810.21875 106563.5938 72509.75781 115241.8359 58056.47656 87506.76563 93672 Asn-Asp-Gly 28266.56836 32345.11719 29225.49609 24984.88086 21633.125 23413.22852 34214.41016 15108.52148 15341.18652 214277.125 256332.5313 246063.1563 233031.5469 212671.5938 179208.9375 220298.3594 267911.5625 274457.6563 8-keto-7-aminoperlagonate 908842.875 704771.0625 725939.6875 890724.0625 773350.625 992254.5625 2601233.5 2051017.75 1935710.875 2030368.625 1730715 1800330.875 1639553.75 1705388.75 1575650 1900266.25 1990162.875 1767780.75 1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one 140744 148466.9844 117871.9297 99773.09375 103809.9766 111192.8828 157150.5938 168003.0156 191041.0781 215093.4063 212194.7344 175185 150527.4219 139773.7188 127218.4063 182218.8125 170870.6094 178102.2344 10-Hydroxydecanoic acid 139071.3281 188437.1094 196793.5 121016.5938 127328.8281 163812.5469 191197.6563 174274.5313 207951.3438 297914.1875 285028.5625 408817.25 214304.5469 196663.3906 235603.4219 282440.7813 314282.9688 341835.5313 Botrydial 794030.125 716644 708588.3125 732898.5 709785.4375 758390.8125 640253.5625 593167.75 540049.9375 585989.375 565716.125 560256 616758.875 687841.9375 566251.8125 650241.8125 696754.25 622170.875 dihomocitrate 6136.465332 5448.181641 0 6138.416504 8290.232422 5550.522949 5766.650391 7963.695801 9341.515625 114035.6953 107938.4141 131354.3438 103829.0391 102691.6875 114235.3047 109348.1563 105021.3281 120919.0547 [PC (7:0/8:0)] 1-heptanoyl-2-octanoyl-sn-glycero-3-phosphocholine 93373.60938 79885.57031 68026.28906 0 18088.21875 0 128826.4766 125404.1641 166005.7188 1155775 1005070.688 901419.25 987119.5 845039.75 684532.75 1079655.75 1092727.875 912506.5625 omega-Cyclohexylundecanoic acid 658966.6875 553592.9375 650239.5625 557240.0625 609212.375 538501.6875 1085604 1082594.875 1003695.25 2123767.75 2066450.5 2225887.75 1447698.875 1457615.125 1554716.625 2534837.5 2135752.75 2253753.75 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid 58159.70313 64732.17969 60203.15625 153948.6875 143072.7969 130263.5 214133.2813 151361.5781 144796.6406 98146.19531 99233.375 84813.04688 81152.36719 77266.71094 85438.35156 106040.1719 64119.88672 84515.07031 N-hydroxyisoleucine 15126.73535 26192.87695 43157.90234 18437.89063 20185.08203 24046.19922 24281.74414 29439.13086 38443.35938 185701.8906 159972.9219 172291.375 195664.3125 157077.9531 168463.0938 153286.3906 132348.7813 184013.9844 [PR] 9-Hydroxy-helminthosporol 98516.78125 70235.03125 84295.22656 58054.92969 61235.67188 43387.72656 125051.25 135324.5469 134304.9219 353869.4063 271685.5938 211027.4063 241942.375 206548.0781 245100.6875 292895.875 266730.4688 244175.8906 Ala-Ser-His 74008.52344 56077.53516 55549.51953 81306.9375 45653.5625 34428.05078 137067.5469 126279.2422 101540.0078 131785.3125 129741.4453 116477.1094 165439.7031 139348.9688 154400.5781 299400.8438 237976.1875 230260.1719 Ala-Asn-Asp 44425.06641 36785.3125 29577.14648 62076.875 23668.61914 41531.42969 30823.38281 26686.92773 31207.19922 131173.5469 132092.8125 120773.375 112439.5234 115685.9922 108565.5391 132280.1563 126188.2656 124906.2656 Cer(d18:2/16:0) 0 31749.73047 68206.46875 46574.90234 31600.28711 0 41272.41016 65937.85156 0 464096.0625 370866.4375 293222.8438 482837.3438 519467.8438 314567.9375 494783.2188 409392.4063 459619.6875 [FA methyl(14:0)] 12-methyl-tetradecanoic acid 2196890 2068281.5 2161206.25 2297147.25 2414967.5 2273834.25 2725329.5 2608446 2350194 3401686.75 3368253.5 3451405.5 2610159.25 2809089 2789969 3665443.5 3663777.75 3659928 (9Z)-Tetradecenoic acid 185914.3438 194098.4531 155274.3281 367800.375 374846.3438 415236.75 319923.75 251227.5781 290482.2188 404501.5 320579.2188 287699.3438 233250.2344 210018.4063 194479.2031 345062.6875 345343.9375 342874.8125 Cyclohexane-1,3-dione 42914.71875 68952.875 41487.07422 25962.46289 34787.14453 42128.27734 80523.64844 83092.90625 71986.82031 106510.4375 85020.53906 110258.4453 100926.4844 118720.5859 97354.75781 143014.375 167320.8906 110620.2266 [FA dimethyl(13:0)] 2,5-dimethyl-2E-tridecenoic acid 117209.6953 123806.0859 112272.9766 162818.0469 166756.0781 179136.1563 103002.2266 111215.2422 113851.875 397673.3125 548738.125 427774.8438 392878.0313 281702.5625 279272.25 415955.9688 478282.5625 496583.9063 [FA oxo(16:0)] 3-oxo-hexadecanoic acid 656564.9375 495562.8438 528516.6875 377633.2188 374746.2188 426160.8438 892453.5625 934893.5 953360.9375 3720125.5 3406790.75 3746786 3134081.75 2830001.75 2975659 3588448.75 3532960 3755978.25 Ethyl (R)-3-hydroxyhexanoate 149329.125 112422.5703 124406.6875 106787.2813 104017.125 117417.7031 229300.6406 226404.9844 245155.375 249843.6875 217079.2969 236131.2188 190028.5313 158186.8594 184240.5156 147923.9688 183962.5938 215883.7188 [FA (8:1)] 2Z-octenoic acid 220777.5625 193757.9531 194465.5469 123943.6875 115895.9297 176790.9531 592584.75 499804.4375 534681.875 634581.5625 537327 598642.375 446001.0313 471457.8125 484417.3125 515478.7813 666016.375 607036.5 Glutarylglycine 19757.35352 28472.25781 16832.18164 0 12766.11719 0 18121.05469 0 20273.88867 263319.125 230268.125 210326.6563 231541.6406 197965.6094 232562.3594 230718.1094 244367.5 231067.5 16-hydroxypalmitate 443348.4688 393263.125 387654.3438 321139.5 380204.625 266084.7188 740463.375 687629.5 689172.25 1163034.375 923667.8125 952423.625 877024.5625 877663.375 803788.125 1087797.5 1016288.688 1011500.063 PS(13:0/12:0) 160442.9688 124787.4922 179491.7031 54045.48438 0 0 309839.2813 304543.0938 261043.9688 295480.625 209109.3281 273060.7188 204054.3125 166845.4375 165988.3438 279809.25 321482.9375 289346.0313 Brassicanal A 215085.7344 199080.1094 180615.3594 118360.9453 125747.4141 116916.9453 1710677.875 1435221.875 1563692.75 511321 658920 525001.3125 512396 432491.9688 420632.6875 711668.875 580425.6875 654134.8125 N-hexanoyl-D,L-homoserine lactone 26780.47266 22907.71875 28808.59961 25371.40039 22700.66797 23691.60547 178659.9531 158524.2813 130788.8047 239239.5 198436.3125 187651.2344 206634.4219 190259.5781 168542.6563 223964.9219 226232.8594 262689.5313 [FA hydroxy(18:0)] 2S-hydroxy-octadecanoic acid 418280.0938 370947.9375 375805.125 406541.1563 389907.5 383780.625 630737.3125 561106.375 518914.7188 928408.8125 984114.8125 816843.625 956696.3125 672330 741963.8125 963659.3125 1035607.625 916644.6875 Stealthin C 624240.625 594005.625 728640.5 441125.75 304324.8438 376279.9063 993611 1067181.625 1087748.125 2021197.5 2417959 2616233 1979712.875 1946723.5 1905147 2346388.5 2325428.75 2536563.75 [FA oxo(5:1/5:0/4:0)] (1R,2R)-3-oxo-2-(2Z-pentenyl)-cyclopentanebutanoic acid 82086.17969 131438.4063 51876.58594 36547.55859 18934.48242 18069.72266 104404.0547 145147.5938 110672.4297 139021.3281 96019.70313 105587.2188 67851.40625 57182.83984 73295.71875 158105.2656 134142.2188 148202.0469 [FA oxo(7:0)] 2-oxo-heptanoic acid 474283.375 486823.875 511635.375 207281.0156 236408.5469 261501.2344 1534826.375 1894971.625 2092159.25 1187664 1363356.25 1539448.125 810648.0625 964406.5 997331.6875 1342884.375 1464804.25 1618457.625 Xylobiose 0 0 0 0 0 0 203918.125 244362.6094 90904.54688 0 0 0 0 0 0 162773.625 92105.14844 83988.64844 ethyl-(2R)-methyl-(3S)-hydroxybutanoate 456340 438007 454745.6875 257059.6719 248365.6719 329889.125 1047907.25 844120.1875 902640.4375 1016745.188 767519.25 928899.5625 608290.9375 556153.8125 557502.125 730200.3125 972447.6875 857186.9375 Glu-Ser 0 21065.49023 43707.75 0 52103.04297 54853.73438 0 0 55380.78906 677878.75 619637.625 600543.5625 556353.375 465039.7188 450078.2188 534648.6875 441585.125 481217.75 (+/-)-6-Hydroxy-3-oxo-alpha-ionone 31136.89258 61256.39844 32163.95508 16772.50977 0 19915.03516 107283.8281 81845.75 82528.71094 86265.57031 91411.25 89828.13281 53261.78125 58332.38281 60642.97656 98059.57031 75361.84375 82394.96094 [FA hydroxy(11:2/11:2)] 2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-5E,10-undecadien-1-ol 95254.16406 76297.21094 61995.91406 67490.10156 58886.27734 42821.1875 171864.0625 108453.2188 105992.2031 92756.5 88917.04688 84275.84375 109582.1172 64849.33984 67107.39063 104453.7969 99908.32031 155759.9844 3-Hydroxydodecanedioicacid 291491.3438 242362.75 224040.3438 66492.47656 123339.2734 83218.03125 395993.9688 321404.0938 325973.4688 395235.8125 433446.0625 454609.3125 271886.9375 277291.0938 185066.1406 468469.75 430771.7188 359295.3125 [PS (10:0)] 1,2-didecanoyl-sn-glycero-3-phosphoserine 344327.7813 306967.3438 260530.8438 54966.76953 66230.25781 59122.71875 345063.6875 417789.375 282157.9375 339183.0938 344843.1875 288563.4063 218851.5 194529.4844 225565.4844 378050.5 397955.375 352851.6563 [PR] 2-methylbacteriohopane-32,33,34,35-tetrol 0 0 0 59614.96484 0 0 78809.4375 73654.22656 58426.58203 0 48051.21094 65755.125 69223.33594 58930.5625 56854.54688 0 0 65683.34375 10-Oxodecanoate 85362.08594 100031.5234 87475.76563 92611.72656 94367.03125 102383.8047 187425.5938 105688.9453 181166.9063 268234.5 271043.2188 272480.125 197810.4063 157428.25 163144.6875 342631.5938 284487.5 278890.1875 [FA (10:1/2:0)] 2E-Decenedioic acid 188032.2188 244887.9375 163116.4531 108743.5313 103691.2656 99062.14844 303729.875 282633.5625 268621.5625 270898.625 259342.75 290092.25 163307.125 154032.5156 160002.9375 284048.9063 314421.5313 225158.0938 3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid 87958.46875 115543.9766 101462.9531 32291.89844 52941.11719 32797.4375 354660.5625 372548.125 373914.75 620739.1875 435297.6875 438066.0625 498658.9688 399542.1563 435185.875 484920.7188 404265.4063 379530.375 Neuraminic acid 424431.3125 412249.4063 437653.4063 663292.25 443681.9375 324985.4375 1235665.5 1001054.813 744349.375 1047996.188 1157458.875 929984.9375 1089770.25 930435.625 612933.125 2540902.25 2640993 2406893.5 [PC acetyl(18:2)] 1-(9Z,12Z-octadecadienoyl)-2-acetyl-sn-glycero-3-phosphocholine 118223.8516 134864.7344 155260.7188 0 0 0 416523.4375 280629.125 248809.375 527166.375 344311.875 372504.9375 387759.625 301606.9688 290775.8125 340072.2813 431931.6563 390068.7813 Dodecanedioic acid 151818 143469.9688 132114 70461.45313 73271.00781 57588.78125 233389.3594 158339.2813 161855.1563 308641.4688 220415.9063 318917.8125 198107.3438 146347.3906 120526.5234 386741.0313 283113.8125 286259.6875 n-Acetylasparagine 40627.76563 71832.41406 38434.26172 0 20297.31445 0 19586.2793 32774.02734 18719.10156 67320.57813 58272.46484 50318.52734 95522.39844 89708.52344 85139.625 160481.9063 132760.375 122846.9766 Aspidinol 31376.91797 28311.72852 27551.50781 0 0 0 192254.6875 167997.0469 131362.4688 67236.95313 101112.1016 66847.71094 55890.97656 94857.17188 89923.85156 120101.6953 82845.75781 96305.67969 N-oleoyl threonine 0 0 0 0 0 0 126799.8359 95122.82813 122028.6172 497829.9375 323013.875 250105.5781 427680.4063 324771.0313 305836.0625 440579.6563 394457.375 446493.1563 3-(ADP)-glycerate 0 0 13386.93945 0 0 22548.01367 0 0 24730.75195 124040.0234 94342.25 99890.33594 138996.8594 134776.9375 141896.3438 137947.3594 128118.8281 126544.1016 Asp-Gly-Tyr 0 0 0 0 0 0 0 0 0 93631.29688 98668.78906 94768.25 90308.08594 112894.6875 95479.01563 82169.73438 96153.96094 117174.6094 Leu-Ala-Asp 0 0 0 0 0 0 0 0 0 145768.1094 133726.8125 147543.4688 154643.6875 172378.1875 157151.4375 123253.7813 105111.6719 124028.8828 Asn-Asp-Asp-Pro 0 0 0 0 0 0 0 0 0 445333.8438 452398.5313 290802.125 517915.5 324841.125 338350.6563 478952 518484.0938 372702.2188 [Fv Methyl,trimethoxy,hydrox] 3,4-Methylenedioxy-2,4,6-trimethoxy-beta-hydroxychalcone 0 0 0 0 0 102594.9688 182505.6563 230665.3594 234137.0625 210677.75 143884.3438 0 0 0 0 0 0 0 Hymexazol O-glucoside 0 0 0 0 0 0 0 0 0 2244337 1711886.125 1440130.5 2028657.625 1748427.125 1749370.5 2239195.75 1849285.125 1751018.125 4-Nitrophenyl-3-ketovalidamine 0 0 0 0 0 0 0 0 0 228291.1875 143064.5 123708.8906 179872.375 164775.0781 124603.9609 126493.2656 160111.0156 137936.3906 2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate 0 0 0 0 0 0 0 0 0 103513.6406 106002.9453 54631.25781 98944.91406 77647.82813 56869.69141 152138.2031 131945.4219 119131.4297 Asp-Gly-Ser 25597.71484 0 34440.39063 0 0 0 0 0 0 123456.7813 108813.8125 103065.1094 183288 113180.2031 65693.07031 180136.0781 109142.4766 110239.3359 N-Acetylgalactosaminate 0 0 0 0 0 0 0 0 0 704535.5 635559.6875 567143.0625 697531.25 583111.3125 501815.9688 614707.6875 577506.75 499959.9688 (-)-jasmonoyl-L-valine 0 0 0 0 0 0 69496.875 111103.6641 124932.7188 210751.9375 193162.9063 175917.5625 205347.6875 190550.2344 181645.5781 211863.7969 256396.5469 254943.0313 PG(40:8) 0 0 0 0 0 0 0 0 0 114069.5391 94541.85156 82526.46094 114757.1094 100830.1016 64902.55469 96193.23438 89898.92969 78878.82813 sinapoyltyramine 0 0 0 0 0 0 0 0 0 138877.8281 141694.125 134187.4531 158897.1563 157481.125 156661.2656 141738.2031 127000.8906 124112.9297 Val-Asp-Ser 0 0 0 0 0 0 0 0 0 130624.4453 133654.625 102464.0156 165686.4219 156956.8281 106063.3047 134100.8125 125645.7266 150165.6875 Met-Ala 0 0 0 0 0 0 0 0 145065.8281 0 0 0 0 0 0 0 0 0 nonulose 9-phosphate_2 155731.6719 0 0 0 0 0 0 0 0 1095035.125 1048553.813 760642.5625 1019367.813 651828.1875 507692.125 675146 759786.3125 578986.75 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 265.9593375 C01159 Sucrose 14.88135403 342.1162981 C00089 D-Fructose 1,6-bisphosphate 17.76309756 339.9961638 C00354 3-Phospho-D-glycerate 16.71888783 185.9929442 C00197 Phosphoenolpyruvate 17.37242829 167.9824018 C00074 UDP-glucose 16.09285482 566.0552794 C00029 Benzoate 7.409190517 122.0368048 C00180 Citrate 17.89231851 192.0269849 C00158 Pyruvate 7.98386139 88.01601649 C00022 6-Phospho-D-gluconate 17.4771367 276.0247564 C00345 D-Ribose 5-phosphate 15.22520022 230.0190688 C00117 GDP-mannose 17.93791257 605.0772289 C00096 myo-Inositol 16.96899956 180.0634329 C00137 Glutathione 13.92350954 307.083759 C00051 D-Glucose 14.73953274 180.0633782 C00221 D-Fructose 12.848369 180.0634006 C00095 Phenylpyruvate 4.703501287 164.0473605 C00166 L-Aspartate 14.6433192 133.0375169 C00049 Decanoic acid 4.0660057 172.1463673 C01571 Oxalate 17.49527225 89.99532081 C00209 (R,R)-Tartaric acid 16.94552132 150.0165416 C00898 Taurine 14.92027376 125.014676 C00245 Fumarate 14.7608308 116.0109621 C00122 Phenylacetylglycine 4.824708422 193.0739121 C05598 D-Sorbitol 13.92128727 182.0790087 C00794 2-Oxoglutarate 15.35135908 146.0215762 C00026 Hexadecanoic acid 3.793375738 256.240079 C00249 sn-Glycerol 3-phosphate 14.68884753 172.0136546 C00093 UDP-N-acetyl-D-glucosamine 14.81721634 607.0817403 C00043 Tetradecanoic acid 3.845682699 228.208977 C06424 D-Gluconic acid 13.48671778 196.0582734 C00257 (S)-Malate 15.82442084 134.0215701 C00149 [FA (8:0)] octanoic acid 4.349274454 144.115039 C06423 FAD 11.19496882 785.1575392 C00016 Phthalate 13.61907826 166.0266163 C01606 Orotidine 12.20845877 288.0593772 0 Hexanoic acid 4.76947787 116.0837533 C01585 5beta-Cyprinolsulfate 3.936684844 266.1535109 C05468 Urate 12.49947702 168.028234 C00366 3-Phospho-D-glyceroyl phosphate 15.6639721 265.9592708 C00236 Glycerol 10.29867783 92.04736412 C00116 [PR] Tretinoin/All-Trans Retinoic Acid 3.947329993 300.2090037 C00777 [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid 12.3391338 136.037264 C01620 4-(2-Aminophenyl)-2,4-dioxobutanoate 7.413209974 207.0532012 C01252 4-Methylpentanal 4.194767726 100.088821 C02373 3-Sulfino-L-alanine 14.22200791 153.0095235 C00606 3,6,8-Trimethylallantoin 13.05630054 200.0908691 C16362 dATP 15.43068074 491.0012268 C00131 (S)-1-Pyrroline-5-carboxylate 14.89706852 113.0477186 C03912 Pseudouridine 14.06601379 244.0699111 C02067 4-Hydroxyphenylacetylglycine 7.339533604 209.0688848 C05596 Gentisate aldehyde 4.785461819 138.0316947 C05585 2-Formaminobenzoylacetate 4.982896075 207.0532919 C05835 D-Sedoheptulose 7-phosphate 15.9315475 290.0404141 C05382 N-Acetylneuraminate 13.18239482 309.1061496 C00270 D-Glycerate 11.7669498 106.0266164 C00258 D-Proline 24.17565184 115.0633645 C00763 2-Oxoglutaramate 7.546246523 145.0375648 C00940 5-Acetamidopentanoate 7.411103012 159.0895649 C03087 [PE (18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine 3.868568277 767.5461398 C00350 Acetyl-CoA 12.07006829 404.5630269 C00024 L-Histidinol phosphate 13.93597565 221.0564529 C01100 (S)-2-Aceto-2-hydroxybutanoate 13.46846267 146.05792 C06006 [PS (18:0/22:6)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine 3.641858742 835.5363073 C02737 [FA hydroxy(7:1/2:0)] 2,4-dihydroxy-2-heptenedioc acid 10.71272044 190.0478014 C06201 Sulfoacetaldehyde 11.10332448 123.9830899 C00593 (R)-2,3-Dihydroxy-3-methylbutanoate 8.689525193 134.0579477 C04272 [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid 14.19925421 145.0739197 C03656 [FA oxo(4:0)] 11-oxo-5Z,9,12E,14E-prostatetraenoic acid 4.067060256 316.2043142 C14717 L-Aspartate 4-semialdehyde 13.11912641 117.0426358 C00441 Butanoic acid 7.415586724 88.05244151 C00246 (3R)-beta-Leucine 13.89791157 131.0946414 C02486 UMP 14.79920986 324.035907 C00105 2-Hydroxybutane-1,2,4-tricarboxylate 16.97978351 206.0427117 C01251 ADP 14.80991224 427.0295015 C00008 [FA (18:1)] 9Z-octadecenoic acid 3.758274481 282.2559796 C00712 (R)-3-Hydroxybutanoate 7.858494928 104.0473575 C01089 N-Acetyl-D-glucosamine 12.11731747 221.0898582 C00140 Indole-3-acetaldehyde 4.480790933 159.0683141 C00637 UDP-glucuronate 18.86859564 580.0345633 C00167 2-Hydroxyethanesulfonate 10.6700773 125.9987301 C05123 alpha-D-Glucosamine 1-phosphate 15.15128039 259.0456995 C06156 Indole-5,6-quinone 5.448583579 147.0320192 C05579 XTP 14.19770925 261.9874408 C00700 GMP 16.39856762 363.0582621 C00144 L-Rhamnose 11.86754222 164.0685693 C00507 GDP-L-fucose 17.31727051 589.0825365 C00325 (S)-3-Methyl-2-oxopentanoic acid 4.74791225 130.0630586 C00671 S-Sulfo-L-cysteine 16.62635218 200.9766602 C05824 alpha-D-Glucose 22.84381013 180.0634495 C00267 5-Dehydro-4-deoxy-D-glucarate 15.10560376 192.0272807 C00679 O-Acetyl-L-homoserine 11.05096295 161.0688595 C01077 L-Dehydroascorbate 17.66942185 174.0164359 C05422 [FA trihydroxy(18:1)] 9S,12S,13S-trihydroxy-10E-octadecenoic acid 4.395887348 330.2406842 C14833 D-Mannose 6-phosphate 14.84969202 260.0296347 C00275 D-Glucarate 16.78227863 210.037665 C00818 Progesterone 3.900373339 314.2248804 C00410 [FA (18:2)] 9S-hydroperoxy-10E,12Z-octadecadienoic acid 3.865259494 312.2299422 C14827 (R)-S-Lactoylglutathione 15.79451421 379.1051006 C03451 D-Xylonolactone 14.82876622 148.0371954 C02266 (S)-Lactate 9.40721536 90.03168923 C00186 [FA (18:2)] 9Z,11E-octadecadienoic acid 7.322869429 280.2402743 C04056 Quinate 12.68717832 192.0635491 C00296 3-(4-Hydroxyphenyl)pyruvate 7.681496925 180.0422809 C01179 alpha-D-Glucosamine 1-phosphate_2 11.9882061 259.0460404 C06156 beta-D-Glucose 26.42916025 180.0634335 C00221 Ascorbate 15.01768904 176.0320752 C00072 D-Mannose 25.31756766 180.063436 C00159 Homogentisate 10.73849396 168.0423249 C00544 D-Galacturonate 14.35672201 194.0426203 C00333 Hydantoin-5-propionate 15.15116342 172.0484599 C05565 5-Acetamidopentanoate_2 11.91618977 159.0894825 C03087 [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid_2 12.62464727 145.0739104 C03656 2(alpha-D-Mannosyl)-D-glycerate 14.21388718 268.0794829 C11544 3-Phosphonopyruvate 15.88967402 167.9824025 C02798 Phenol 5.942886533 94.04183207 C00146 Tetracosanoic acid 3.675131554 368.3655677 C08320 [FA (22:4)] 7Z,10Z,13Z,16Z-docosatetraenoic acid 3.721345899 332.2718919 C16527 [FA (20:0)] eicosanoic acid 3.721054209 312.3031347 C06425 3-Sulfolactate 17.32563292 169.9885979 C16069 Abscisic acid glucose ester 4.359858031 212.1048754 C15970 homovanillate 8.789861889 182.0579432 C05582 Succinate 14.86984997 118.0266573 C00042 N2-Acetyl-L-aminoadipate 12.10004427 203.0796094 C12986 Mesaconate 11.42034136 130.026651 C01732 D-Galactose 24.226259 180.0634341 C00124 3-Dehydroquinate 14.07820021 190.0477377 C00944 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 14.66635927 229.0584874 C04796 L-Noradrenaline 13.73143817 169.0738693 C00547 D-Alanyl-D-alanine 11.11332472 160.0847775 C00993 2-Dehydro-3-deoxy-D-gluconate 12.10267619 178.0477395 C00204 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al 3.952326394 434.3398432 C01301 N-Acetylmuramate 11.59819559 293.111175 C02713 [FA oxo(12:1)] 12-oxo-10E-dodecenoic acid 4.041198109 212.1413459 C16309 L-Cysteate 15.32979469 169.0045588 C00506 Hydroxypyruvate 15.46160171 104.0109567 C00168 2-Oxosuccinamate 8.813233576 131.0218744 C02362 LysoPC(20:3(5Z,8Z,11Z)) 3.824425607 545.3478827 C04230 [FA (22:0)] 13Z-docosenoic acid 3.70960738 338.3185142 C08316 Iminoaspartate 9.968733317 131.0218 C05840 Melibiitol 13.85658205 344.1320172 C05399 3,4-Dihydroxymandelaldehyde 15.01326346 168.0424429 C05577 5,6-Dihydroxyindole-2-carboxylate 7.413560862 193.037604 C04185 Asn-Gly 12.85239063 189.0748834 0 Sulmazole 7.811060044 287.0724178 C13749 [FA (14:0/2:0)] Tetradecanedioic acid 4.13338501 258.1832173 C11002 N-Acetyl-L-leucine 7.408579872 173.1052488 C02710 2-(sulfomethyl)thiazolidine-4-carboxylate 15.97342187 226.9922581 0 uridine-5-diphosphate bromoacetol 18.02171848 268.9693709 0 Cantleyine 4.799109813 207.0895476 C09933 Glu-Cys-Cys 11.49791357 353.0716712 0 dTDP-3-oxo-4,6-dideoxy-alpha-D-glucose 10.16924776 265.0351115 C06618 Flaccidin B 4.829686674 748.4410319 C08943 Capryloylglycine 7.379727018 201.1365215 0 L-Cysteinylglycinedisulfide 15.01268457 297.0454443 0 Farnesoic acid 3.887055908 236.1777397 C16502 12-Hydroxydodecanoic acid 4.298216045 216.1724706 C08317 [GP (20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate 4.105440636 458.2434842 0 2-oxosuberate 14.88635245 188.0684537 C16589 perchlorate 6.090334822 99.95631334 0 ethanedisulfonate 10.42713503 94.98025232 D07330 HEPES 10.5281793 238.098515 0 L-Erythrulose 10.43609054 120.0422246 C02045 2-Ethylhexyl phthalate 3.854516238 278.1517827 C03343 L-Hypoglycin 12.77879533 141.0790444 C08287 N-Acetyl-D-glucosamine 1,6-bisphosphate 16.596247 381.0227469 C04461 Sulcatone 4.126535437 126.1044836 C07287 Met-Gly-Arg 13.18192103 181.0868891 0 PS(19:1(9Z)/22:2(13Z,16Z)) 3.933960944 855.6006003 0 CAI-1 3.893814148 214.1932122 C16640 5-Deoxy-5-aminoshikimic acid 19.65427213 173.0688497 C12121 [FA (11:0)] undecanoic acid 3.996659899 186.1619586 0 N-Glycosyl-L-asparagine 14.11931237 294.1064117 C03411 [PS (20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine 4.09324754 545.2753686 0 Arecoline 4.721362009 155.0947428 C10129 [FA methyl(19:0/2:0)] 13-methylnonadecane-1,2-diol 4.063748093 314.3186502 0 Norepinephrinesulfate 18.67989163 249.0307246 0 Vinylacetylglycine 14.38470588 143.05821 0 3,4-dihydroxybenzylamine 7.424162462 139.0633584 0 Apiole 4.229775747 222.0893395 C10429 sodium dodecyl sulfate 3.655797892 266.1551239 0 Otonecine 7.409791374 185.1051789 C10356 Ala-Asp-Asp 16.76408036 319.1017114 0 [FA (13:0/2:0)] Tridecanedioic acid 4.808469626 244.1674961 0 3-sulfopropanoate 16.26064025 153.993677 0 Glycylproline 13.42215464 172.0847669 0 Laudanosine 3.790040783 357.1946353 C09558 (L-Seryl)adenylate 13.65038711 218.0555214 C05820 Pentanoate 4.826240295 102.0680816 C00803 nonulose 9-phosphate 16.3938399 350.0616746 0 Glu-Asp-Cys 11.34152157 365.0894324 0 2-Deoxymugineic acid 16.42090621 304.1273327 C15485 2,2-Iminodipropanoate 9.28994027 161.068831 C03210 Glu-Leu 10.83217662 260.1371512 0 Asp-Asp 17.15169671 248.0644012 0 Ecgonine 11.01628286 185.1052391 C10858 CoA-glutathione 16.75938181 536.0919972 C00920 4-Methylene-L-glutamate 13.28659512 159.0531469 C00651 Aspartyl-L-proline 15.22175385 230.0901656 0 5D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone 13.75669329 192.0634857 C01295 Vanilpyruvicacid 4.840498101 210.0529914 0 Cardiospermin 12.9881462 275.1004679 C08328 momilactone A 3.980166186 314.1885691 C18015 4-Hydroxyhexan-3-one 7.295139058 116.0837454 C02948 Arg-Leu-Val-Asn 21.68590165 250.1530574 0 Phenolsulfonphthalein 7.390574043 354.0562732 C12600 [FA (11:1)] 10-undecenoic acid 4.014645772 184.1463281 C13910 Glu-Met-Met-His 14.21401643 273.0960386 0 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 12.91787267 321.0995035 C04544 (6Z)-Octadecenoic acid 6.002920268 282.2559783 C08363 ancymidol 4.449309285 256.1208676 0 Fagomine 12.07788674 147.0895163 C10144 hydrogen iodide 9.023740931 127.9123601 C05590 PI(36:2) 3.674680545 862.5567233 0 N3-fumaramoyl-L-2,3-diaminopropanoate 14.6044357 202.058891 0 4-Nitroaniline 12.06429961 138.0430485 C02126 Cys-Met-Pro-His 14.42601517 243.0863142 0 Monomethyl sulfate 8.242760786 111.9830387 C02704 2-isocapryloyl-3R-hydroxymethyl-γ-butyrolactone 4.782226994 242.1518272 0 Asp-Leu-Lys-Lys 22.05928952 502.3118731 0 ethylpyruvate 4.843604417 116.0473747 0 [PI (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1-myo-inositol) 4.151175651 600.3274721 0 [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 221.1539984 0 dXMP 15.05817523 348.0471758 0 N-Acetyl-D-glucosaminate 13.60815283 237.0848317 C01133 alpha-D-Mannoheptulopyranose 12.10324462 210.0743148 C08236 Arg-Cys-Gln-Tyr 14.53687798 284.1210058 0 Muramic acid 14.1223928 251.1006851 C06470 [FA (13:2)] 3E,5E-tridecadienoic acid 3.8754903 210.1620874 0 N-Acetyl-D-fucosamine 10.83045973 205.0948753 C15480 [FA (20:0/2:0)] Eicosanedioic acid 3.704954366 342.2770969 0 [FA trihydroxy(4:0)] 2,2,4-trihydroxy-butanoic acid 16.18132116 136.037436 0 [FA hydroxy(6:0)] 4-hydroxy-hexanoic acid 4.815226598 132.0786609 0 2-trans,6-trans-Farnesal 4.250755268 220.1826992 C03461 [6]-Gingerol 3.917712019 294.1832363 C10462 2-Dehydro-D-xylonate 15.88502994 164.0321651 C02928 penem CGP31608 15.61744596 244.0517488 0 Quassin 4.535705971 194.0943348 C08778 His-Met-Trp-Ser 12.609089 559.2223867 0 [PR] Citronellyl acetate 3.946337553 198.1620005 C12298 Glu-Glu 16.79268387 276.0960043 C01425 trans-4-Hydroxycyclohexanecarboxylate 7.403004835 144.078653 C04404 [FA (17:0)] heptadecanoic acid 3.768823628 270.2558714 0 (4E)-2-Oxohexenoic acid 4.786297273 128.047405 C06761 2-hydroxymethanesulfonate 12.96776904 111.9830732 0 Diethyl 2-methyl-3-oxosuccinate 4.816468122 202.0842067 C04067 L-Ala-L-Glu 13.54646072 218.0904346 0 glutathione-sulfite 18.90549495 387.0408527 0 Nonanoic acid 4.173985661 158.1306683 C01601 [FA methyl(6:0)] 2-methyl-hexanoic acid 4.539999815 130.099422 0 (2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate 9.556933025 189.1001614 C06326 Capryloylglycine_2 4.707806044 201.136704 0 N-Undecanoylglycine 4.491427829 243.1835982 0 [PS (18:0)] 1-octadecanoyl-sn-glycero-3-phosphoserine 4.093026788 525.3068092 0 Cys-Thr-Ser-Tyr 10.01238902 236.0810181 0 Dehydrojuvabione 3.711209962 264.1724333 C09657 Glu-Asp-Met 15.03814012 393.1206126 0 2-Oxooctadecanoic acid 3.752289881 298.2509983 C00869 3-acetyl pyridine adenine dinucleotide 16.94925956 331.0575575 0 [FA dioxo(8:0)] 4,7-dioxo-octanoic acid 10.75295341 172.0736311 0 Diethyl adipate 4.303080785 202.1204988 C14566 phlorisobutyrophenone 4.15448909 196.0735798 C07351 4-Propylphenol 4.749775934 136.0888759 C14311 Furfural diethyl acetal 4.26365718 170.0942606 C14280 [FA oxo(8:0)] 3-oxo-octanoic acid 4.5252823 158.0942831 0 penem CGP31608_2 7.741840411 244.0519856 0 Tauropine 13.31340255 197.0358865 C01616 [FA hydroxy(13:0)] 2-hydroxy-tridecanoic acid 3.998499335 230.1881389 0 1,4-Bis(2-ethylhexyl) sulfosuccinate 3.589424674 422.2345793 C07874 2-Aminomalonate semialdehyde 10.70862058 103.0270045 C11822 A-Ketoglutaricacidoxime 7.901420539 161.0324268 0 Zoxazolamine 5.814205043 168.0092808 C13841 N-Acetyl-D-fucosamine_2 8.217878372 205.0952284 C15480 Diethofencarb 4.056531579 267.1468677 C11077 Glu-Cys-Cys_2 16.19997823 353.0713155 0 [FA hydroxy,trihydroxy(3:0/2:0)] N-(1,3-dihydroxypropan-2-yl)-9S,11R,15S-trihydroxy-5Z,13E-prostadienoyl amine 7.830176152 427.2934945 0 [FA (20:2)] 15S-hydroperoxy-11Z,13E-eicosadienoic acid 3.731355337 340.261994 0 Cys-Met-Met-Phe 12.55013809 530.1695016 0 (-)-Medicocarpin 14.00257167 432.1412775 C16223 Nitrilotriacetic acid 13.54409786 191.043072 C14695 (R)-AMAA 8.659579425 172.0484104 C13739 Asp-Asp_2 12.8195013 248.0648872 0 Glu-Glu_2 13.02297605 276.0957731 C01425 Glu-Met-Cys-His 12.8820527 259.0805464 0 Leu-Asp-Gly 11.52607077 303.1431478 0 PG(36:3) 3.541085128 772.5255986 0 Asp-Met-Cys-Cys 14.32314546 470.097025 0 Asn-Gln-Tyr-His 12.2266304 560.2336032 0 UTP 17.67241661 483.9686843 C00075 LPA(18:2(9Z,12Z)/0:0) 7.364927775 434.2436219 C00416 N-Acetyl-L-phenylalanine 7.398267444 207.0895139 C03519 N2-Acetyl-L-aminoadipate_2 15.31861266 203.0792735 C12986 L-Arabinonate 13.42087283 166.0478832 C00545 [FA hydroxy(20:4)] 15S-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoic acid 3.815943556 320.2354899 C04742 N-Acetyl-L-glutamate 5-semialdehyde 7.416784212 173.0688262 C01250 3-Dehydrocarnitine 13.37404645 159.0895934 C02636 1-(5-Phosphoribosyl)-5-amino-4-imidazolecarboxamide 14.78053131 338.0628235 C04677 LPA(0:0/18:0) 7.381761409 438.2742887 C00416 Cyclic ADP-ribose 13.79301929 541.0604339 C13050 O-Acetyl-L-homoserine_2 12.98795458 161.0688388 C01077 Maleamate 7.369127839 115.0269551 C01596 Sinapoyl aldehyde 4.541617577 208.0736473 C05610 [GP (16:0)] 1-hexadecanoyl-2-sn-glycero-3-phosphate 4.634224795 410.243018 C00416 2-Aminoacrylate 19.91020047 87.03210422 C02218 4-Oxoglutaramate 16.69484894 145.037588 C05572 3beta-Hydroxyandrost-5-en-17-one 3-sulfate 3.759665469 368.1660239 C04555 Urea-1-carboxylate 10.77153544 104.0221927 C01010 L-2-Amino-3-oxobutanoic acid 14.16436891 117.0424637 C03508 Icosadienoic acid 3.738502123 308.2716201 C16525 [GP (18:0)] 1-octadecanoyl-2-sn-glycero-3-phosphate 4.51401264 438.2738002 C00416 Oxoamide 5.420949809 192.0899572 0 PE(14:0/22:5(4Z,7Z,10Z,13Z,16Z)) 3.883783597 737.4997563 C00350 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 19.91435838 217.0585566 C04690 N-Acetyl-D-glucosamine 6-phosphate 14.45496669 301.0562988 C00357 D-Xylulose 14.69150863 150.0529593 C00310 Sulfoacetate 17.83277426 139.977962 C14179 (S)-Methylmalonate semialdehyde 14.71465464 102.0316809 C06002 N4-(Acetyl-beta-D-glucosaminyl)asparagine 14.60028458 335.1329885 C04540 Sulfoacetaldehyde_2 12.61779069 123.9830833 C00593 2-Acetolactate 14.65585487 132.0423035 C00900 [ST hydrox] 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid 4.589966695 392.2926199 C02528 N4-(Acetyl-beta-D-glucosaminyl)asparagine_2 15.80299898 335.1332459 C04540 1-Aminocyclopropane-1-carboxylate 14.06810775 101.0476886 C01234 [PE (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine 3.891416389 743.5470565 C00350 2-Hydroxy-2,4-pentadienoate 14.66637808 114.0317311 C00596 LPA(0:0/16:0) 7.39328311 410.2431329 C00416 2-Dehydro-3-deoxy-L-arabinonate 12.40692041 148.0371639 C00684 D-Glyceraldehyde 3-phosphate 14.98403848 169.998087 C00118 2-Hydroxyethanesulfonate_2 7.358446641 125.9986664 C05123 LPA(0:0/18:1(9Z)) 4.606492869 436.2583948 C00416 4-(2-Aminophenyl)-2,4-dioxobutanoate_2 13.74228758 207.0533593 C01252 Sorbitol 6-phosphate 14.85717542 262.0452953 C01096 LPA(0:0/18:2(9Z,12Z)) 4.130383094 434.2436798 C00416 L-2-Aminoadipate 6-semialdehyde 7.429184211 145.0739137 C04076 PE(20:2(11Z,14Z)/18:3(6Z,9Z,12Z)) 3.850685859 765.5305776 C00350 Maleamate_2 14.76099305 115.0269352 C01596 [FA (20:4)] 5Z,8Z,11Z,14Z-eicosatetraenoic acid 3.807348739 304.2404554 C00219 1-Aminocyclopropane-1-carboxylate_2 19.88854713 101.0477089 C01234 Linoleate 3.769770668 280.2402855 C01595 2-Oxoadipate 14.39685784 160.0371812 C00322 3-Methylbutanoic acid 7.408236302 102.0680676 C08262 PE(22:4(7Z,10Z,13Z,16Z)/P-18:0) 3.85066339 779.5824448 C00350 L-Glutamate 5-semialdehyde 13.00132822 131.0582731 C01165 [FA (20:0)] 11Z-eicosenoic acid 3.732586802 310.2871431 C16526 N-Acetyl-L-glutamate 5-semialdehyde_2 14.00770918 173.0688768 C01250 [GP (18:0/18:2)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate 3.659808213 700.5039475 C00416 Glycochenodeoxycholate 4.569219571 449.3148033 C05466 [FA (18:3)] 13S-hydroperoxy-9Z,11E,14Z-octadecatrienoic acid 3.851340254 310.2142157 C04785 [FA hydroxy(18:2)] 9S-hydroxy-10E,12Z-octadecadienoic acid 3.783816036 296.2350495 C14767 (9Z)-Hexadecenoic acid 3.799986921 254.2247458 C08362 N-Succinyl-L-glutamate 14.89503233 247.0691424 C05931 Oxalosuccinate 16.36929888 190.0114319 C05379 [GP (16:0/18:1)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphate 3.631076229 674.4887452 C00416 5-Hydroxycotinine 7.47978605 192.0899538 0 N-Formyl-L-methionine 7.41578685 177.045901 C03145 Octadecanoic acid 3.752110136 284.2715149 C01530 Docosahexaenoicacid 3.725446905 328.2406469 C06429 Docosanoic acid 3.697852352 340.3343021 C08281 L-Glutamate 5-semialdehyde_2 8.371853678 131.0582682 C01165 Orotate(Fragment) 12.19383654 112.0272331 C00295 4-Amino-4-deoxychorismate 13.07107597 225.0637473 C11355 Icosatrienoic acid 3.752073582 306.2564068 C16522 Phenylacetaldehyde 7.424749827 120.0575123 C00601 3-hydroxyacyl group of bacterial toxin 4.204818596 711.4334536 C11548 5-Hydroxyisourate 13.04983414 184.0232036 C11821 (S)(+)-Allantoin 13.75959121 158.0439717 C02350 N-(L-Arginino)succinate 16.4968689 290.1231033 C03406 10-oxogeranial 4.321411204 166.0993269 C17622 9-Oxononanoic acid 4.586600407 172.1099674 C16322 [FA] Methyl jasmonate 4.196247043 224.1412789 C11512 Traumatic acid 4.216224703 228.136347 C16308 CMP-N-acetylneuraminate 14.9412333 614.1479188 C00128 5-Hydroxyectoine 13.47887845 158.0690756 C16432 7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one 4.24859254 418.3446671 C05453 N-Formyl-L-aspartate 15.28706812 161.0324124 C01044 Phosphodimethylethanolamine 14.58606926 169.0502684 C13482 Abscisic aldehyde 4.303040875 248.141374 C13455 2-(Acetamidomethylene)succinate 14.52019103 187.0480203 C01215 [FA (24:0)] 15Z-tetracosenoic acid 3.677698684 366.3497607 C08323 CDP 16.78618466 403.0185607 C00112 L-Cysteine 16.10894559 121.0196948 C00097 4-Hydroxyphenylacetylglycine_2 15.75224727 209.0690407 C05596 Pseudouridine_2 17.2203333 244.0696459 C02067 N-Succinyl-L-glutamate_2 17.25675214 247.0694716 C05931 5-Phenyl-1,3-oxazinane-2,4-dione 4.511756679 191.0582605 C16596 Cyanuric acid 11.64030592 129.0174914 C06554 Salicylaldehyde 3.96020212 122.03679 C06202 cis-1,2-Dihydro-3-ethylcatechol 11.91996894 140.0838011 C06727 S-(Formylmethyl)glutathione 11.96837623 349.0944693 C14871 N-Hydroxy-1-aminonaphthalene 5.6409693 159.0683915 C14789 (1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene 4.114335347 225.5708304 C14791 cis-3-Chloroacrylic acid 7.671277397 105.9821651 C06615 Dichloroacetate 7.395475873 127.9432126 C11149 hydroxypyruvaldehyde phosphate 12.54777064 167.982433 0 Obliquine 4.641412751 448.1994603 C12183 P-DPD 14.84762151 212.0086015 0 herbicide 14A 11.57782647 298.0122716 0 Met-Met-Pro-Tyr 17.34558493 540.2084261 0 PS(P-18:0/17:2(9Z,12Z)) 3.552363111 757.5260615 0 GMP-N-ε-(N-α-acetyl lysine methyl ester) 5-phosphoramidate 14.34479167 547.1800567 0 PS(40:8) 3.649416342 831.5053682 0 [PC (17:0)] 1-(10Z-heptadecenoyl)-sn-glycero-3-phosphocholine 4.432966941 507.3321514 0 [FA hydroxy(11:1)] 2-hydroxy-10-undecenoic acid 4.106726808 200.1413212 0 Indoxylsulfate 7.419286225 213.0096621 0 L-Glycericacid 13.36059117 106.0266387 0 L-Ala-L-Glu_2 14.78574245 218.0900739 0 phosphinomethylmalate 13.3334148 212.0085541 0 LysoPE(0:0/20:2(11Z,14Z)) 4.465231877 505.3162321 0 2-Butyne-1,4-diol 17.85618778 86.03661155 C02497 octulose 8-phosphate 16.02582756 320.0510107 0 Vinylacetylglycine_2 7.369363094 143.0582368 0 2,3,5-Trihydroxytoluene 14.84536388 140.0473961 C03338 Ala-Asp-Ser 14.71114762 291.1070239 0 3-dimethylsulfoniopropionaldehyde 14.62945674 118.045229 0 PS(15:0/22:4(7Z,10Z,13Z,16Z)) 3.594237981 797.5207139 0 Muramic acid_2 12.98831973 251.1005358 C06470 Glucosyl sphingosine 4.554659178 461.3353265 0 MG(0:0/24:1(15Z)/0:0) 3.611756185 440.3868513 0 Asp-Ser 15.4834702 220.0694784 0 Sedoheptulose 13.70354298 210.0739773 C02076 2-Dehydro-D-xylonate_2 12.88424578 164.0321474 C02928 Lys-Asp 16.58522538 261.1324762 0 PI(38:4) 3.662045012 886.5577666 0 alpha-(Methylenecyclopropyl)glycine 23.00401696 127.0633807 C08292 Hydroxymethylphosphonate 14.1588455 111.9924269 C06455 PA(36:4) 3.609996166 696.4736491 0 Benzofuran 4.261381204 118.0417267 C14512 indole-3-acetyl-valine 8.465407521 274.1314428 0 5-Hydroxypentanoate 7.411303389 118.0630274 C02804 PA(36:3) 3.656282364 698.4883695 0 6-Acetyl-D-glucose 15.77952844 222.0739892 C02655 3,4-Dihydroxypyridine 19.90296628 111.0318083 C02932 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan 7.389492849 356.0531888 0 N-Butyryl-L-homoserine lactone 7.418123835 171.0896005 C11837 Clitidine 5-phosphate 13.43067476 350.0514736 C08429 PG(P-16:0/15:1(9Z)) 4.082887282 690.4835612 0 Camoensine 8.458324033 230.1414667 C10758 ADP ribose 1,2-phosphate 16.43466417 310.5140268 0 1,2-dioctanoyl-1,2,6-hexanetriol 3.672146897 386.3032929 0 Cholesterolsulfate 3.588732049 466.3119075 0 (2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate_2 10.93373349 189.1001088 C06326 melibionate 14.89583844 358.1112949 0 2-Butenoate 14.65984707 86.03674717 C01771 Ala-Asp 16.05518144 204.0746252 0 Phenol sulfate 5.176106923 173.9986652 C02180 Tetranor-PGE1 4.559994964 298.1777963 0 PI(38:5) 3.666715001 884.5417481 0 Galactinoldihydrate 13.8503126 378.1374835 0 6-Acetyl-D-glucose_2 14.01298361 222.0741948 C02655 Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate 4.057523103 288.1472059 C11494 Thiopental 8.033128216 242.1087218 C07521 Demethyltorosaflavone D 4.812966883 356.0532246 0 Glu-Thr-Thr 13.83511482 349.1487349 0 PIPES 14.19101984 151.0303078 0 N-Acetyl-L-leucine_2 11.73450342 173.1052759 C02710 PI(36:4) 3.676457831 858.524139 0 Fagomine_2 13.14336898 147.0896095 C10144 2-Octenedioicacid 7.301107833 172.0735829 0 Asp-Gln 17.00572398 261.0960839 0 2,7-Anhydro-alpha-N-acetylneuraminic acid 12.98489284 291.0954323 C04521 [PC (15:1)] 1-(1Z-pentadecenyl)-sn-glycero-3-phosphocholine 4.471175719 465.3224409 0 Glycerophosphoglycerol 13.19644854 246.050516 C03274 nocardicin G 13.85241195 385.1272694 C17355 Gentisyl alcohol 12.85188505 140.0473246 C10792 sn-glycero-3-Phospho-1-inositol 15.83116802 334.0666339 C01225 [ST hydrox] 3alpha-hydroxy-5alpha-androstan-17-one 3-sulfate 3.772632864 370.1812191 C04555 7E,9E,11-Dodecatrienyl acetate 3.918743452 222.1619829 0 (1S,2R,4S)-(-)-Bornyl acetate 3.935508216 196.1462673 C09837 [FA (14:2)] 5,8-tetradecadienoic acid 3.82695642 224.1778536 0 N-Butyryl-L-homoserine lactone_2 4.957546836 171.0896062 C11837 N-(2-hydroxypentadecanoyl)-4,8-sphingadienine 3.901451111 537.4756727 0 N-Glycolyl-D-glucosamine 15.21497172 237.0848735 C03146 PA(36:1) 3.589678378 702.5194827 0 Ethyl 3-oxohexanoate 7.377532875 158.0942741 C02975 1-naphthalenesulfonamide, n-(6-aminohexyl)-5- chloro- 13.95355456 340.10089 0 Thr-Ala-Ala 17.93902737 261.13265 0 N-Undecanoylglycine_2 7.327220482 243.1834314 0 [PE (16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine 4.597940838 437.2907568 0 Asn-Asp-Gly 15.65096276 304.1020731 0 8-keto-7-aminoperlagonate 4.821822591 185.1052179 0 1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one 4.75861349 184.1099388 C04718 10-Hydroxydecanoic acid 4.027718347 188.1412638 C02774 Botrydial 3.88670908 310.1785092 C09622 dihomocitrate 17.37592473 220.0583346 C16583 [PC (7:0/8:0)] 1-heptanoyl-2-octanoyl-sn-glycero-3-phosphocholine 4.79296234 495.2964951 0 omega-Cyclohexylundecanoic acid 3.78394325 268.2403531 C12100 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid 4.697019176 240.0999043 0 N-hydroxyisoleucine 8.460362957 147.0895285 0 [PR] 9-Hydroxy-helminthosporol 3.897057118 252.172726 0 Ala-Ser-His 14.49270986 313.1382567 0 Ala-Asn-Asp 15.12556037 318.117843 0 Cer(d18:2/16:0) 3.866242986 535.4965473 0 [FA methyl(14:0)] 12-methyl-tetradecanoic acid 3.812900637 242.224675 C16665 (9Z)-Tetradecenoic acid 3.865226166 226.1929296 C08322 Cyclohexane-1,3-dione 4.399335853 112.0524547 C01066 [FA dimethyl(13:0)] 2,5-dimethyl-2E-tridecenoic acid 3.834918564 240.2090349 0 [FA oxo(16:0)] 3-oxo-hexadecanoic acid 3.773339451 270.2194299 0 Ethyl (R)-3-hydroxyhexanoate 4.597244977 160.1099364 C03864 [FA (8:1)] 2Z-octenoic acid 4.348771107 142.0994449 0 Glutarylglycine 8.461041629 189.0635778 0 16-hydroxypalmitate 3.785166664 272.2350627 0 PS(13:0/12:0) 4.176897616 637.3963812 0 Brassicanal A 4.422050014 191.0405797 C11048 N-hexanoyl-D,L-homoserine lactone 4.511086053 199.1208124 0 [FA hydroxy(18:0)] 2S-hydroxy-octadecanoic acid 3.815741559 300.2667285 C03045 Stealthin C 4.82169889 153.54199 C12392 [FA oxo(5:1/5:0/4:0)] (1R,2R)-3-oxo-2-(2Z-pentenyl)-cyclopentanebutanoic acid 4.214459769 238.1569546 0 [FA oxo(7:0)] 2-oxo-heptanoic acid 4.322040085 144.0786702 0 Xylobiose 14.7377583 282.0949554 C01630 ethyl-(2R)-methyl-(3S)-hydroxybutanoate 4.614501026 146.0943167 0 Glu-Ser 15.09932631 234.0850842 0 (+/-)-6-Hydroxy-3-oxo-alpha-ionone 4.360909132 222.1257144 C04223 [FA hydroxy(11:2/11:2)] 2R,9R-dihydroxy-3S,4S,7S,8S-diepoxy-5E,10-undecadien-1-ol 4.754454839 228.0998411 0 3-Hydroxydodecanedioicacid 4.793915733 246.1467567 0 [PS (10:0)] 1,2-didecanoyl-sn-glycero-3-phosphoserine 4.22681886 567.3174174 0 [PR] 2-methylbacteriohopane-32,33,34,35-tetrol 3.555066661 560.4794419 0 10-Oxodecanoate 4.21588438 186.125881 C02217 [FA (10:1/2:0)] 2E-Decenedioic acid 4.650442814 200.1050114 0 3,7-Dimethyl-2E,6E-decadien-1,10-dioic acid 4.219741561 226.1205432 0 Neuraminic acid 14.20493811 267.0954453 C06469 [PC acetyl(18:2)] 1-(9Z,12Z-octadecadienoyl)-2-acetyl-sn-glycero-3-phosphocholine 3.82927069 561.3431841 0 Dodecanedioic acid 4.117562882 230.1517614 C02678 n-Acetylasparagine 11.19301887 174.0640818 0 Aspidinol 3.954860271 224.1048292 C10673 N-oleoyl threonine 3.696907397 383.3036852 0 3-(ADP)-glycerate 16.32327744 515.0454921 C02509 Asp-Gly-Tyr 14.01078596 353.1222897 0 Leu-Ala-Asp 10.75981845 317.1588161 0 Asn-Asp-Asp-Pro 14.33869643 459.1593235 0 [Fv Methyl,trimethoxy,hydrox] 3,4-Methylenedioxy-2,4,6-trimethoxy-beta-hydroxychalcone 4.819839767 358.1045778 0 Hymexazol O-glucoside 12.86522787 261.0848158 C11102 4-Nitrophenyl-3-ketovalidamine 14.16548123 296.1010329 C03995 2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate 14.11715499 334.0668721 C04641 Asp-Gly-Ser 15.5303863 277.0911994 0 N-Acetylgalactosaminate 15.14108114 235.0692374 C03408 (-)-jasmonoyl-L-valine 3.843399384 309.1939033 0 PG(40:8) 3.538750959 818.5085756 0 sinapoyltyramine 4.108440184 343.1421363 0 Val-Asp-Ser 12.97364067 319.1376901 0 Met-Ala 7.382055219 220.0879044 0 nonulose 9-phosphate_2 14.34432504 350.0618699 0 METABOLITES_END #END