#METABOLOMICS WORKBENCH darren.creek@monash.edu_20170123_193245_mwtab.txt DATATRACK_ID:832 STUDY_ID:ST000539 ANALYSIS_ID:AN000818 PROJECT_ID:PR000315 VERSION 1 CREATED_ON January 24, 2017, 3:06 pm #PROJECT PR:PROJECT_TITLE Metabolomics-based elucidation of active metabolic pathways in erythrocytes and PR:PROJECT_TITLE HSC-derived reticulocytes PR:PROJECT_SUMMARY Human stem cell derived reticulocytes were compared with mature erythrocytes by PR:PROJECT_SUMMARY metabolomics analysis. This dataset is from donor 2 and complements the study PR:PROJECT_SUMMARY logged under DataTrack ID 610. PR:INSTITUTE Monash Institute of Pharmaceutical Sciences, Monash University PR:DEPARTMENT Drug Delivery, Disposition and Dynamics PR:LABORATORY Creek lab PR:LAST_NAME Creek PR:FIRST_NAME Darren PR:ADDRESS 381 Royal Parade, Parkville, Melbourne, VIC3052, Australia PR:EMAIL Darren.Creek@monash.edu PR:PHONE N/A PR:FUNDING_SOURCE NHMRC #STUDY ST:STUDY_TITLE Metabolomics-based elucidation of active metabolic pathways in erythrocytes and ST:STUDY_TITLE HSC-derived reticulocytes (part II) ST:STUDY_TYPE Cell type comparison ST:STUDY_SUMMARY Human stem cell derived reticulocytes were compared with mature erythrocytes by ST:STUDY_SUMMARY metabolomics analysis. ST:INSTITUTE Monash Institute of Pharmaceutical Sciences, Monash University ST:DEPARTMENT Drug Delivery, Disposition and Dynamics ST:LABORATORY Creek lab ST:LAST_NAME Creek ST:FIRST_NAME Darren ST:ADDRESS 381 Royal Parade, Parkville, Melbourne, VIC3052, Australia ST:EMAIL Darren.Creek@monash.edu ST:PHONE N/A ST:NUM_GROUPS 6 ST:TOTAL_SUBJECTS 18 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:CELL_STRAIN_DETAILS Reticulocytes SU:CELL_PRIMARY_IMMORTALIZED Primary SU:CELL_COUNTS 0.5 x 10e8 per sample #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS CP_RBC36_13C_0 CP_RBC36_13C_0_1 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC36_13C_0 CP_RBC36_13C_0_2 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC36_13C_0 CP_RBC36_13C_0_3 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC36_13C_19 CP_RBC36_13C_19_1 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_RBC36_13C_19 CP_RBC36_13C_19_2 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_RBC36_13C_19 CP_RBC36_13C_19_3 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_RBC36_G_0 CP_RBC36_G_0_1 Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC36_G_0 CP_RBC36_G_0_2 Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC36_G_0 CP_RBC36_G_0_3 Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics36_13C_0 CP_Retics36_13C_0_1 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics36_13C_0 CP_Retics36_13C_0_2 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics36_13C_0 CP_Retics36_13C_0_3 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics36_13C_19 CP_Retics36_13C_19_1 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_Retics36_13C_19 CP_Retics36_13C_19_2 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_Retics36_13C_19 CP_Retics36_13C_19_3 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_Retics36_G_0 CP_Retics36_G_0_1 Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics36_G_0 CP_Retics36_G_0_2 Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics36_G_0 CP_Retics36_G_0_3 Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours #COLLECTION CO:COLLECTION_SUMMARY Peripheral blood mononucleated cells were obtained from blood by Percoll density CO:COLLECTION_SUMMARY purification and CD34+ hemopoietic progenitor cells were isolated by magnetic CO:COLLECTION_SUMMARY bead separation according to the manufacturers instructions (Miltenyi Biotec). CO:COLLECTION_SUMMARY CD34+ cells were cultured in a three-stage protocol based on the methods of 2d. CO:COLLECTION_SUMMARY Initially cells were cultured at 37 °C in a humid atmosphere of 5% CO2 at a CO:COLLECTION_SUMMARY density of 1 x 104 cells/mL and then maintained in the range of 2-10 × 105 CO:COLLECTION_SUMMARY cells/mL in IMDM (LifeTech) containing 5% (v/v) AB Serum (Interstate Companies CO:COLLECTION_SUMMARY Laboratories), 10 μg/mL Insulin (Sigma), 3 U/mL heparin (Pfizer), 200 μg/mL CO:COLLECTION_SUMMARY Transferrin (Prospec), 3 U/mL EPO (Eprex). During stage one (days 0-8) this was CO:COLLECTION_SUMMARY supplemented with 10 ng/mL SCF (GenScript) and 1 ng/mL IL-3 (R&D systems); CO:COLLECTION_SUMMARY during stage two (days 8-11) with 10 ng/mL SCF and additional 800 μg/mL CO:COLLECTION_SUMMARY transferrin and stage 3 (days 11-18) with 3 U/mL EPO and additional 800 μg/mL CO:COLLECTION_SUMMARY transferrin. Cultured reticulocytes (cRetics) were filtered at day 18 using a CO:COLLECTION_SUMMARY PALL WBF leukocyte filter. Isogenic control red blood cells (RBCs) were retained CO:COLLECTION_SUMMARY from donor blood, washed in IMDM and stored in saline-adenine-glucose-mannitol CO:COLLECTION_SUMMARY solution (SAG-M) at 4°C prior to use. Before analysis, cells were washed and CO:COLLECTION_SUMMARY cultured overnight in stage 3-supplemented IMDM (as outlined above). CO:SAMPLE_TYPE Cells CO:COLLECTION_METHOD See summary #TREATMENT TR:TREATMENT_SUMMARY None #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolism was quenched by immersion of cultures in an ethanol/dry ice bath to SP:SAMPLEPREP_SUMMARY 0-4 °C. Cells were pelleted by centrifugation (10,000 rpm for 1 min) and washed SP:SAMPLEPREP_SUMMARY in cold PBS (1 mL). Metabolites were extracted from 1 x 108 RBCs and 0.5 x 108 SP:SAMPLEPREP_SUMMARY reticulocytes by addition of 300 µL chloroform/methanol/water (1:3:1 v/v) SP:SAMPLEPREP_SUMMARY containing internal standards (CHAPS, CAPS, PIPES and TRIS; 1 µM) and left for SP:SAMPLEPREP_SUMMARY 30 mins at 4 °C with periodic mixing and sonication. The number of cells used SP:SAMPLEPREP_SUMMARY for RBCs and reticulocytes was based on the mean cell volume of each cell type, SP:SAMPLEPREP_SUMMARY and ensured that the total cell pellet volume was equivalent for each sample, SP:SAMPLEPREP_SUMMARY allowing direct comparison of metabolite concentrations from these samples. SP:SAMPLEPREP_SUMMARY After mixing, cellular debris was removed by centrifugation (16,000 rpm for 10 SP:SAMPLEPREP_SUMMARY mins) and the supernatant was kept at -80 °C prior to analysis. SP:PROCESSING_METHOD Lysis with mixing and sonication at 4°C SP:PROCESSING_STORAGE_CONDITIONS on ice or 4°C SP:EXTRACTION_METHOD chloroform/methanol/water (1:3:1 v/v) SP:EXTRACT_STORAGE -80°C SP:SAMPLE_SPIKING internal standards (CHAPS, CAPS, PIPES and TRIS; all at 1 µM) mixed in SP:SAMPLE_SPIKING extraction solvent SP:CELL_TYPE Human stem cell derived reticulocytes and mature erythrocytes #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Untargeted HILIC method CH:CHROMATOGRAPHY_TYPE HILIC MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap CH:COLUMN_NAME ZIC-pHILIC (Merck Sequant) column CH:FLOW_GRADIENT linear gradient -time, %B as follows: 0min- 80%, 15min- 50%, 18min- 5%, 21min- CH:FLOW_GRADIENT 5%, 24min- 80%, 32min- 80%. CH:FLOW_RATE 300 μL/min CH:COLUMN_TEMPERATURE 25°C CH:SOLVENT_A 20 mM ammonium carbonate in water CH:SOLVENT_B 100% acetonitrile CH:INJECTION_TEMPERATURE 4 C CH:INTERNAL_STANDARD internal standards (CHAPS, CAPS, PIPES and TRIS; all at 1 µM) CH:SAMPLE_INJECTION 10 μL #ANALYSIS AN:ANALYSIS_TYPE MS AN:OPERATOR_NAME Anna Sexton #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:CAPILLARY_TEMPERATURE 300°C MS:CAPILLARY_VOLTAGE +50V MS:FRAGMENTATION_METHOD None MS:SPRAY_VOLTAGE 4.0kV MS:RESOLUTION_SETTING 35000 MS:SCAN_RANGE_MOVERZ 85- 1275 m/z MS:SKIMMER_VOLTAGE +20 V MS:TUBE_LENS_VOLTAGE +70 V #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples CP_RBC36_13C_0_1 CP_RBC36_13C_0_2 CP_RBC36_13C_0_3 CP_RBC36_13C_19_1 CP_RBC36_13C_19_2 CP_RBC36_13C_19_3 CP_RBC36_G_0_1 CP_RBC36_G_0_2 CP_RBC36_G_0_3 CP_Retics36_13C_0_1 CP_Retics36_13C_0_2 CP_Retics36_13C_0_3 CP_Retics36_13C_19_1 CP_Retics36_13C_19_2 CP_Retics36_13C_19_3 CP_Retics36_G_0_1 CP_Retics36_G_0_2 CP_Retics36_G_0_3 Factors Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours ATP 28239764 29264612 26462838 39078056 38456556 37363276 23061290 23143472 24341664 5037742.5 4589286 4485578 39512108 33178112 36448868 29088204 28895958 26574086 L-Glutamine 322118720 257811232 231639744 369165088 293868832 281457312 339314944 266362064 246257584 630568448 614332544 524120000 778082752 597938112 536163712 727076480 670318400 498495136 L-Arginine 47491344 41818784 45189836 56084600 47769472 47437160 52558304 39448252 43708224 51831744 48973544 47319636 47141244 41219704 43061048 57751300 48701580 47211616 L-Lysine 46852040 37668020 38988216 49063664 44827152 41519108 45142040 44057580 38778836 66563036 57889236 56890704 59788516 50504536 48423036 61373496 56640900 55314432 NAD+ 21997032 16876558 13433935 21267118 18053544 17045252 26446022 24112370 19132972 53171996 49422996 35004576 59429656 59163476 48142360 74876512 59308160 52582056 L-Glutamate 90773880 73487856 58726920 93576008 69665664 75397968 94938024 71977424 71201288 78704584 74044152 78399432 95351760 88310192 76938176 102123760 85456744 82979760 Thiamin 13909875 12367788 12089092 15189626 13893223 11721354 13929269 11660982 10127698 18825672 19661150 20099488 17030512 15410256 16391871 18865570 21234110 15953478 L-Asparagine 26340762 22472762 18120294 25680298 23704974 21632122 25059874 20845832 19625124 36767796 39883976 37646188 39252864 36822468 36718792 43359620 40384160 34580460 NADP+ 4286193 4198432.5 3503006.5 4311393.5 4380413.5 3635193.5 3575524.75 3323557 3247635.5 2394217 2369447 1917017.625 5255729.5 4906324.5 4659541 5298604.5 4230912.5 4238778 L-Alanine 47779216 47142608 39102952 54991988 43818488 36791240 51127356 40555800 39802132 67239464 61274512 53332536 67825376 64597448 60009256 76552208 66311412 64694900 Pyridoxine 1129442.625 716902.875 939742.8125 996884.25 890625.6875 923651.75 806403.1875 660953.6875 770547.9375 2290692.5 2696721.5 1911458 2449145 2196163.75 2891972.25 3150903.5 2714123.25 2531852.75 L-Histidine 19533178 102317352 116793496 27338972 93892600 117579552 12180321 109215960 113468344 26543590 106664184 84515784 20040260 81089960 77556080 15467117 106103536 85678128 L-Tyrosine 232150000 183882016 173885312 207125520 190727920 187497536 205856848 198122656 175323328 189324336 169848976 167063200 179807952 161047424 145145584 188236192 178279872 170912352 Phosphocreatine 492976.1563 484209.4375 405024.4375 520391.8438 435562 405349.4375 592932.9375 315592.6563 380041.0313 14190401 14356553 12592535 24505692 20057284 18590268 21312196 19526980 17386830 L-Proline 884815872 742520256 615731200 896756672 633802112 656621248 812087744 682025152 629010048 780529792 828153664 767718976 720244224 704372864 632062016 813415168 765347392 599304832 4-Aminobutanoate 4243655 4315263 2765539 4148909.5 3192313.25 3683054.5 4381099.5 3708899 3619726 8848707 8537932 8363744 8929110 8832159 8350991 9328888 8532471 8037953.5 L-Carnitine 379165920 342627136 304700160 356798080 322592096 312521504 390283328 301971392 385953536 148661088 138358064 146521456 158579952 157732160 141158208 192709312 174560544 136506688 Betaine 965029504 706560960 829390016 811310272 795986944 741978176 951179520 793938496 697923648 142039264 127191432 128255784 151956464 125840840 107586480 138999040 169748400 141246768 Nicotinamide 162653136 126330128 142038800 150353936 115440624 136030448 170805488 141003104 138034736 111764976 108904376 134887728 87532808 91914584 97781488 102409208 103595608 120978520 L-Serine 27083302 26253738 23319094 26253252 24261340 19848470 28629066 22462094 21103250 38766432 35865844 37017992 45659160 37647864 34482648 43841116 41662616 36423420 Pyridoxal 38082868 26678302 29284084 28831226 28325770 28707328 41823784 39472876 38249224 47848220 50845340 52232540 14241950 13565938 15696338 32278898 25531542 26864344 L-Ornithine 15633475 11750837 12452985 12981793 13208221 9834473 13186650 12722338 9746761 19816294 15618280 15520347 16038877 13469722 11049628 15247899 13576448 14397711 sn-glycero-3-Phosphocholine 111523192 101971320 71983720 91696760 74087120 86477736 117652896 87573416 82779048 16608393 15513384 13281581 24241684 18804590 19513444 20897764 19374458 20440278 L-Leucine 416456000 355962464 348619264 397791584 289233120 290212544 415188768 331339680 300292864 401060032 336968992 322326528 356891424 326174720 311243424 376091616 473502656 354585856 Creatinine 46266668 38750748 32824308 37283228 30375578 33831284 51280692 41271120 33930820 76505416 77521432 77779296 42323552 32704550 32179954 56672536 61510496 46379336 N2-Acetyl-L-lysine 1232564.625 981908.1875 930501.875 988080.4375 749089.1875 969281.0625 1520504.25 1032455.563 922861.9375 1110255.125 1146489.375 918608 1291786.625 979937.125 854006.5625 1055954 1195423.75 1154891.75 Choline 241762000 287076000 226476096 205696400 242508960 199921648 297759584 244940000 221388304 1833052544 1755997312 1871830912 1858681984 2018946688 1556114176 1896877696 1699722624 2008319104 N-Acetyl-L-glutamate 117632.2422 71804.94531 501498.4063 81006.09375 61002.44922 437012.125 98300.34375 88567.125 410576.125 840097.5625 688522.4375 590959.3125 839495.375 759666.375 741094.9375 875197.625 893751.25 868411.9375 N-Acetylornithine 409479.3125 344965.4688 346895.9375 347827.5313 229400.1094 341478.7188 376884.9375 419557.8125 356424.6563 230639.4063 260968.8438 293881.9063 343870.875 243494.2656 262519.9688 567665.875 443511.2188 361953.7813 L-Citrulline 32298488 27305254 24225462 26793074 22385208 20382512 32917142 26711432 26590306 2117216.5 1978387.25 1828724.5 3210434.25 2396858.5 2432104.5 2253289.75 1850940 1544588.375 L-Methionine 167423008 139597616 137820560 126822712 121624720 104323856 175271232 122200200 104301968 84307808 77832248 64903592 102340560 104264912 98959400 93805976 114548304 104210592 L-Phenylalanine 257878304 175629632 197516720 195443024 145832656 155432112 234556848 189840048 143575024 126018536 171351584 132995120 142051472 118068032 124018232 148869008 155465024 164951952 Adenine 3699686.75 3312969.5 4437366 2666473.25 2511918.5 3491923 3058426.75 2848404.25 3395196.75 2977138.5 2888387.25 3047311.25 4012143.5 3457489.75 4034475 3485421.5 3976847 6318606.5 5-Methylthioadenosine 8041202.5 6767780.5 8946887 6746164.5 4866179.5 6286131 9087701 5148551.5 7098140 4778875.5 5419332 5354175 11075230 10532571 13344744 8910856 11646398 13981883 AMP 30033974 22128714 22875168 20552564 15938659 15566907 26456878 21110236 20262432 8485671 7940609.5 7085634 10429355 9154829 9917135 10226224 9666373 9130869 Hypoxanthine 8399551 5222767.5 5549959 4397680.5 2875875.25 3649750.5 6102366.5 4546854 3781551 7078066.5 9091319 5747362 7170370.5 5878629 6498094 3360062.75 5048292 4518554 S-Adenosyl-L-homocysteine 1216911.25 1054662.625 1079889.75 689895.6875 433398.0313 439806.4063 1561565.5 969870.5 828853.6875 407798.3125 367721.125 401916.625 816831.75 644226.25 761330.75 287200.7813 302158.2188 295834.5938 L-Kynurenine 0 147825.5313 119488.9922 0 0 0 359859.5625 285120.1563 115905.4531 452879.0938 715713.4375 608928.5625 0 146647.5156 278368.9688 0 527094.125 384256.0313 GTP 0 0 0 70356.27344 0 111988.4688 0 0 0 0 0 0 396635.375 391285.875 477588.9688 265722.1875 288659.1563 285855.25 4-Hydroxycinnamyl aldehyde 216328.7188 170991.2969 217815.8281 3211679.5 2881403.75 2324410.5 1077269.75 1126233.125 760218.5 2137642.5 2030199.375 2116116.5 0 207565.9063 317226.5313 3048044.25 2867356 2596456.25 3-Dehydroteasterone 657889.9375 626968.625 538583.5 2604550.5 2180225.25 2232099 871853.75 1041887.813 717520.0625 1194903.25 1323007.5 1286041.5 715101.6875 822160 640839.0625 753495.875 629268.3125 684178.4375 Diethanolamine 374461.5313 265159.1875 237644.0156 1099910.625 1089692.75 1029833.813 350932.5313 278214.2813 179990.6094 322056.3125 343490.125 205082.6094 262927.1875 428483.4063 271188.4688 253149.0938 302446.6563 214405.8594 Neopterin 0 0 79348.40625 0 0 136589.4688 0 0 91268.02344 1692620.625 1435307 1114758.625 1640293.625 1362384.5 1260830 1890859.375 1594891.875 1396986.75 Folate 447220.75 423432.3438 355778.125 746602.5625 811189.9375 514314.2813 393530.5938 489128.4063 343066.0625 269256.125 209340.7656 227889.1094 439812.1563 430191 322529.4688 452464.5313 508785.8125 340896.8125 gamma-Glutamyl-beta-cyanoalanine 0 0 660963.6875 366861.9063 130663.6563 520258.5938 1879540.375 1056401.375 1179385.625 1977724.75 1817059 1577434.375 345921.6563 363463.4375 640221.125 1547450.25 3023647.75 3142106.75 Diethanolamine 2 374461.5313 265159.1875 237644.0156 1099910.625 1089692.75 1029833.813 350932.5313 278214.2813 179990.6094 322056.3125 343490.125 205082.6094 262927.1875 428483.4063 271188.4688 253149.0938 302446.6563 214405.8594 beta-Alanyl-L-arginine 0 0 121463.9531 0 84612.57813 88175.30469 0 55642.06641 143641.5156 70128.51563 124987.5234 125114.5781 0 0 61211.33984 0 179330.2031 197179.875 Acetyl phosphate 163092.5469 209190.9688 205379.375 252918.6563 293244.8438 272032.0313 221961.1563 277474.5 294054.3438 89084.42188 139634.8594 151783.5938 247213.9844 230722.5938 323881.1563 222294.1719 312469.7188 316318.875 N-Acetyl-L-citrulline 408057856 332577056 302830816 495269824 434960352 380766784 499810880 430060576 362179360 386397152 358392224 323690624 216680352 209577504 183166880 374195040 380923264 322942496 GDP 309894.6563 280437.5625 235232.3281 312107.5938 353660.5313 298355.2813 283022.3125 271627.5625 224081.7969 268589.25 291376.5625 180148.75 856258.25 726293.9375 660329.8125 678520.4375 613774.125 580144.625 LysoPC(20:1(11Z)) 549844.75 546697.1875 608012.8125 760300.625 515661.7188 676300.8125 671870.1875 788985.125 607629.625 488149.1875 435952.875 446187.3125 668172.1875 523559.6875 506641.6563 456982 581751.375 587947.4375 LysoPC(18:0) 155541728 133127128 121430688 180904672 114244096 154046384 159423344 145090416 143451024 155945424 151169712 88154176 165147280 147897472 119289928 151179312 133204784 143343264 PC(14:1(9Z)/15:0) 1233169.875 1149939.875 999932.875 1295091.5 1262200.375 1135207 1453935 1281084.75 1135758 223809.3594 319110.9688 251120.8125 266148.6563 258108 355287.5625 308296.9688 260779.8906 292844.8125 [PE (18:1/20:4)] 1-(1Z-octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine 9742414 7830689.5 6768188.5 9103087 9226114 8229147.5 11066871 10757249 8625585 6977721 6374786.5 5446480.5 3916695 3270493.25 2994415.5 4479018.5 4254635.5 3451449.25 SM(d18:1/24:1(15Z)) 6530865 5601229.5 4586882.5 6335786.5 4833430 6463050 5574195 4549330.5 3748971.75 4148211.25 4062789.5 2137196.5 4814469 4550315.5 4239612 5565492 4769816.5 4384411.5 [PS (18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine 45037988 37662504 38196864 47172104 41575236 38567188 51086756 46969544 42686040 41451604 46153856 40229916 45808512 39951164 34870492 40736144 35699532 33795824 D-Galactosamine 3063382.25 2217328.5 2071018.375 2999066.75 2444403 2260753.75 3456509.5 2708309.5 2361028.5 2222789.75 3968393.75 1834033.125 2082106.375 2056066.875 1686037.5 4351896 4952210.5 3752597.5 [PC (16:0)] 1-hexadecanoyl-sn-glycero-3-phosphocholine 290354048 205150880 226235568 270842752 214273040 258313200 267448944 249817696 249367456 253584544 235100688 180008384 265416992 231359104 224229856 243075696 236742592 261355152 Iridodial 386998.25 277896.125 222544.6094 374878.9375 235345.1094 298178.125 857391.1875 785075.0625 679389.375 708136.125 910228.0625 822047.5625 597555.0625 372371.0938 818465.5 307525.6875 407634.4688 428685.8438 nicotinamide riboside 0 0 102037.0469 0 0 104195.5 0 0 89385.875 75399.11719 74152.73438 171956.4531 84135.6875 86305.75781 207893.3125 84488.32031 117415.3984 196091.75 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 1237416.625 1025235.938 910351.1875 1229899.125 1148026.25 852787.6875 1144231 996138.625 911597.125 6547228.5 6442551 5484468 6737109.5 5446250.5 5170868.5 6355777.5 5229083.5 3866308.5 Glutathione disulfide 33643940 35806156 30832894 35592772 33561272 32128634 27193706 30050116 25919280 14247538 14748407 13244748 43458640 39457840 34699144 30636652 31406262 27064956 Linamarin 647387.4375 534280.8125 471931.2188 667486.75 510800.3125 485310.75 688125.8125 584118.0625 448505.4375 81337.65625 86437.75 0 120205.6406 98431.3125 96995.48438 124168.4297 183037.0938 87023.61719 (S)-Coclaurine 162483.8438 127607.2266 134067.7344 146448.3594 144885.6875 133809.5469 143120.1719 155925.3125 158854.2344 147140.8125 170955.4531 145159.9531 148374.125 145660.3438 122354.5547 138298.9844 126452.9297 106631.8438 Piperidine 272409.625 250755.3281 199676.5625 226403.4375 239062.5156 254877.7188 210914.3281 216079.0625 307157.75 304751.2188 218897.9844 215764.3438 321064.5625 289965.125 281579.5938 179648.5313 256802.4063 255618.4375 [PC (18:1/20:3)] 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphocholine 30124218 28214386 25989186 29390332 27569560 26809410 34381568 30355912 29841912 38872716 37048508 39417228 40276380 36992568 35482088 35254616 31477314 30630480 5-Aminopentanamide 64529.41797 63202.71875 70578.64844 64805.67969 49871.12891 81672.79688 70845.74219 70670.74219 91112.10938 115165.1328 129642.5703 146491.3281 107892.9297 96936.64063 112262.6328 152357.7969 117526.6406 115836.1328 [PC (18:2)] 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 18981922 17711618 17280540 18844422 16765807 17767008 19523066 18037830 17867290 15283541 16445975 14596042 16536699 15007293 14841387 14949486 14785095 12708317 N4-Acetylaminobutanal 908626 880103.875 858522.9375 942439.25 790188.6875 878870.6875 2498686 1837377.125 1947413.875 3480921.75 3874436.75 4988334 851718.8125 589161 949666.875 1114316.125 1038596.25 1126489.875 Dopaminequinone 649940.0625 459002.0313 491224.8125 567055.1875 497320.625 509172.9688 887502.0625 658471.0625 594464.0625 903867.8125 844985.8125 851720.125 529622.5 425753.7188 518997.1563 752209.6875 710438.1875 593866.5 [PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine 6304885.5 5092326 4741705.5 5590617 5326813 4894774 6150840 5978559 5838843 3591897.25 3108397.75 3024415.75 3917577.5 3668310.5 3127445 3068135 2984307.75 2831824.75 L-Valine 302742688 285669088 256656176 293270912 259355568 266133072 314016000 271791872 258220784 281912128 280100736 242474336 231800032 183657088 224523792 280515392 229770864 247180576 N2-(D-1-Carboxyethyl)-L-lysine 667891.375 694485.4375 530002.9375 726812.6875 651493.625 441006.2813 643752.1875 599595.625 444934.5 982040.3125 1082351.875 703816.6875 1360242.625 1397616.75 904116.6875 1512900.75 1438053.375 1022850.813 NG,NG-Dimethyl-L-arginine 390533.4375 257231.3438 233646.0156 275127.6563 310808.5625 259872.125 306049.375 257893.375 216522.1406 2753490.5 2428404.25 1898921.625 2390687.5 3165828.75 2747156 2300424 2567693 2113666.75 N(pi)-Methyl-L-histidine 2238956 1989164.75 2026827.125 2168398.5 2027642.625 1801135.5 2340028.25 2156006 1943013.25 2131004.25 2451072.25 1936541.125 2096782.375 2175900.25 1610197.875 2068194 2563070 1971846.5 Hercynine 10329321 8832263 6915834.5 9701613 7520552.5 7589568 3710529.75 3396662.75 1954800.875 0 0 0 188774.6406 223853.4844 156059.0625 65332.13281 0 48775.60156 D-myo-Inositol 1,2-cyclic phosphate 1948539.5 1963479.25 1980319.5 2129723.25 1695489.25 1754107.25 2190807.25 1940869.5 1999965.375 444453.6875 525856.1875 461368.7813 779308.625 790434 689834.375 2042974.375 2024037.25 1910162.625 [PC (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 184658432 161769008 145178096 161532016 157871952 144209696 172234640 158399392 153511504 80754824 80974216 76877848 85832648 78186032 74447600 82419048 73895664 77824688 Ne,Ne dimethyllysine 724321.125 583736.0625 759610.5 671389.25 555011.125 723037.9375 619131.6875 569412.75 748650 7043015.5 5563459 6487596 7418259.5 6264849 7967260.5 7174924 7088604.5 7728974 N-Carbamoyl-L-aspartate 836294.25 692904.125 546552.25 704246.0625 662365.25 584406.0625 810740.125 601426.75 565268 182369.6563 179889.1719 151042.8125 218464.3594 191106.7813 182210.7656 280755.3125 246095.4688 240510.2031 L-Pipecolate 3566984.5 3289718.25 2894325.25 3299116.75 3184341 2676357 3953217.5 2934163.25 2594371 4857063.5 7013654 6591519 1408731.5 1298347.625 798659.25 2459286.75 2734935.25 2594779.5 Creatine 2205204480 1840906368 1902113152 2050583936 1812215168 1687702272 2078668928 1743736320 2131196416 2571267840 2114420224 2056459008 2635855872 2580020480 2157112832 2823236864 2723816960 2250862592 [PC (14:0)] 1-tetradecanoyl-sn-glycero-3-phosphocholine 1603969 1646102.875 1675331.625 1666216.375 1119382.25 1770322 1730591.25 1613479.25 1428738 1176921.375 1251987 1078616.875 1715160.125 1305465.5 1419782.125 1442991.625 1515718 1502089.125 L-1-Pyrroline-3-hydroxy-5-carboxylate 11703029 8727164 7413687.5 12151727 11925018 9832096 12457548 10960104 9630964 10022753 9256338 8158434 5870471.5 5617341.5 4251668 10014396 10880723 8629481 metabolite 1 7869949 7024254 6356487 7323392.5 6303921 5946254 6111543 5544687 4757395 6954134 6986155.5 6378018.5 9316938 8974193 7075374 9043988 7903330.5 6496445 Pyridoxamine 1443852.875 1033049.375 1102296.25 1190207.875 1044329.375 1061689.25 1453726.125 1350889.5 1253756.25 2349298.5 2122001.5 2230381 993632.1875 851067.6875 1017210.75 1381318.375 1531248.375 1169524.625 [SP] 3-dehydrosphinganine 129814.3828 63823.60938 85292.69531 85072.125 93308.92969 77328.17188 117820.1953 87428.46875 123643.125 2528169 2514745.25 2547770.5 2949605.25 1858450 2300981.5 2470585.5 2392494 2827998 S-Adenosyl-L-methionine 799119.25 973558.0625 690979.125 670022.75 901930.125 663330.1875 954423.8125 1009335.625 883441.125 2617038 2629544 2630819.25 1191174.375 1176331 1256596.625 1480552 1672433.75 1692782.125 Ergothioneine 181573104 137250352 115952688 155709936 123737296 110487312 122342840 87981928 91234328 271323.375 257237.4063 232790.375 247913.625 294186.5313 128846.125 0 0 0 [PC (16:0/18:1)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine 202454656 173558592 162480192 173430656 154788368 154228496 180966304 162176448 150014320 180972976 174944464 160734912 189853296 173409920 168865040 194785584 177967232 191504416 Imidazole lactate 741725.5 647229.5625 520113 691485.375 582143.5625 430615.0313 807311.625 688789.8125 480959.6563 460896.0313 539661.9375 436447.8438 634084.125 604665.8125 420913.625 619310.5625 598822.0625 775183.1875 (Z)-4-Hydroxyphenylacetaldehyde-oxime 255419.6563 228560.7344 273659.7188 250484.6719 210236.3281 213049.125 269231.0313 224883.9219 226582.5156 222261.2344 234408.6094 266246.9688 397138.125 360153.5 332576.0313 233875.2656 226533.6719 286777.6563 CDP-choline 500899.2813 453070.5938 562330.4375 469752.875 474196.75 398904.7813 451112.9688 476807.2188 451004.6563 17632832 16488993 16891492 21986124 18128350 17839568 23994470 22530328 17242798 O-Acetylcarnitine 630892928 403551872 406893536 492821120 421096256 353101376 506462464 398279296 439705376 851019392 721562176 729560832 755235904 958885120 625975616 1012542464 861581056 758101888 N1-Methyl-2-pyridone-5-carboxamide 1200058.375 683694.9375 875873.5625 939658.3125 696175.6875 789667.25 1346133.625 753616.8125 590469.875 716636.0625 710214.5625 816779 758191.8125 592945.8125 710016.625 734378.4375 1079675.625 948476.3125 N6-Acetyl-N6-hydroxy-L-lysine 704644.0625 542597.9375 499846.5 551454.625 505417.8125 474931.25 3146791.5 1944615 1176957.625 3059465.25 4291433 2587225.25 2135550.75 1635090.375 1730299.375 3273316.75 6910128 5829986.5 4-Trimethylammoniobutanoate 168230928 146447952 145354480 150268592 113975080 131111296 177321616 165307472 125998456 74044256 76603968 70466016 82845656 64487544 59336660 77485224 72657568 61114036 1-Methylnicotinamide 191492.7656 175355.1875 153433.3906 165408.4531 161866.0625 119848.5313 207001.3125 167228.0938 171479.75 50219.07422 66459.5 61493.03906 40912.42578 63957.51563 47055.10938 58698.94531 59336.69531 57923.53125 L-Tryptophan 53382452 42304284 38138084 42503048 37347568 34385916 48408052 38125732 33575408 31641094 33127644 26620764 29176014 28093498 26020462 27816942 41975044 38382772 5,6-Dihydrothymine 32540124 30912122 22697526 31238754 21768692 20331636 29986928 23352858 24194046 76319848 80793720 56911172 83370992 75137368 66610240 91741856 72410568 67834096 3-Butynoate 2835766.25 1912662.875 2405107 2483798.25 1869965.5 1735933.75 2245641.75 1797775.875 2057067.25 4297642.5 3514225.75 3525444.75 3964436.75 4177654.75 2962963.5 4701533.5 3997119.75 3422163 2,3,4,5-Tetrahydropyridine-2-carboxylate 2482876.75 1675274.75 1819761.125 2014469.25 1502252.75 1546279.75 2086489.25 1577114.25 1499886 1577096.125 1567868.375 1488264.5 1842784.75 1603336.75 1504733.25 2617129.75 2458512.5 2119150.5 UDP 365556.9375 382063.7188 287756.9063 300789.4375 311827.375 263166.9063 371723.7188 342999.625 322701.625 1732640.75 1868137.125 1667773.5 1898736.25 1811878.375 1964602.75 2042170.75 2120596.5 1995870.5 N6,N6,N6-Trimethyl-L-lysine 29010044 26344954 20671070 25936260 18958990 19286760 24227498 22948364 22871202 139814736 127548240 115979104 132892848 149916336 112522696 116497520 132445448 129270624 gamma-Glutamyl-beta-aminopropiononitrile 3341840.25 1702045.375 2282926 2737236.5 1553210.875 1874868.75 3270589.75 1747386.875 1593111.625 1908735.75 1881539 2058832 2170576.75 1670307 2027749.625 2341168.5 3751213 4093056.25 SM(d18:1/22:1(13Z)) 420436.3438 291684.7813 332223.1875 311719.9688 309460.9375 257056.2656 340840.8125 155867.8125 172528.75 188586.2813 165487.7656 218085.9219 189327.2969 175990.3906 253748.6875 240773.9375 246484.1875 225262.5938 5-Methylcytosine 386616.3438 384933.1875 353654.75 352842.1563 294217.4063 298901.625 375674.6563 303149.6875 290940.0938 335101.75 237037.7656 157261.1875 316640.75 207960.5469 128368.4922 332116.25 249376.1875 341211.0313 Choline phosphate 35371076 29280018 23574218 30662856 22896524 20111898 31688916 26040506 20640804 182741456 219493376 143349472 239844096 203609584 159228528 216249136 212318064 181815552 Riboflavin 207503.5156 73117.46875 185289.9844 213137.2344 84951.3125 89756.46875 224941.4688 66019.34375 109701.2266 0 98849.67188 87885.77344 116201.3125 113147.5313 171675.9375 195617.1406 253549.2344 299100.5938 Biotin amide 2438155.5 2579347.25 2249850 2011683.25 2341819.5 1681719.5 3320516.75 2651148 2733183.75 0 0 0 0 0 0 0 0 0 3-Methoxyanthranilate 1121967.5 734229.75 812949.1875 730671.1875 785687.1875 692841.6875 1031807.563 921864.75 748714.875 597170.875 582079.625 560992.875 593820 497317.9063 540452.5 639881.8125 619558.6875 581835.5 D-Galactosamine 2 3063382.25 2217328.5 2071018.375 2999066.75 2444403 2260753.75 3456509.5 2708309.5 2361028.5 2222789.75 3968393.75 1834033.125 2082106.375 2056066.875 1686037.5 4351896 4952210.5 3752597.5 N-Acetyl-aspartyl-glutamate 337346.9375 287520.9688 195427.2344 307781.4688 244233.5781 222640.4063 268888.9688 202445.25 204702.8906 239519.9688 243824.1406 145871.125 0 0 0 373328.0625 291085.5313 237696.6094 [FA (20:5)] 5Z,8Z,11Z,14Z,17Z-eicosapentaenoic acid 607088.1875 558832.5 799099.9375 398815.7188 583048.6875 620080.375 256718.2031 336420.5313 550300.125 565897.75 792834.375 710701.8125 901730.125 1000958.125 1264720.125 935591.6875 1151024.5 674252.75 O-Succinyl-L-homoserine 1878313.5 1133322 914794.1875 1365528.75 985295.9375 826892.625 1914454.75 1574137.375 1308950.125 2679554 2368003.5 1822178.625 6291567.5 5339748 4463016.5 10443200 7892883.5 6482812.5 [FA] O-Palmitoyl-R-carnitine 46477220 41750524 46724312 37867792 34397864 36683512 43610192 47763248 38852532 5750226.5 6145532 5992852 6912635 7096966.5 5816983 7000892.5 5753379.5 5968713 sn-glycero-3-Phosphoethanolamine 958147.4375 996144.625 1068562.625 710366.8125 737829.8125 983341.8125 777847.8125 855665.625 925590.8125 265445.9688 244334.9375 404791.7813 596215 547230.5625 641347.4375 409091.4375 377687.0938 738747.8125 FMLP 133227.0625 107577.9688 0 98398.625 0 94103.15625 0 104194.0156 0 764334 761149.0625 693435.8125 2010128.375 2046543.375 2349175.25 817224.6875 791908.6875 762656.625 L-2-Amino-6-oxoheptanedioate 193848.2813 0 168948.5938 54135.36328 42392.31641 191654.6719 219067.3281 69799.03906 164121.125 0 42209.49219 143266.0313 0 0 196253.0156 53428.51953 200760.9688 225776.1094 Imidazole-4-acetate 811489.375 706774.9375 692162.5625 600580.8125 590185.5 524795.625 754808.6875 682301.8125 657905.6875 487236.9063 512763 372293.5625 407421.2813 363323.9375 507783.25 443863.1563 423355 423175.25 Acetylcholine 68558.77344 54216.95703 60732.25781 50113.57031 48930.82422 43365.46484 76101.35156 72150.91406 61527.60938 54246612 51789876 47540524 60806048 57506992 52661320 62951132 50058064 44588112 L-Methionine S-oxide 59624276 46293284 46165676 47847972 36070856 33941364 73879560 59353124 51838576 128765336 117156208 117040512 75273200 65391772 63498592 102361728 92249808 81133744 N6-Acetyl-L-lysine 5034854 5419746 3792816 3563275 3342676.75 3611084.5 5796256 4005078.75 3713656.25 3107917 3217044.5 2326781.5 3556132 3278425.25 2742552.75 3784481.25 2903258 2788903.25 5,6-Dihydrothymine 2 32540124 30912122 22697526 31238754 21768692 20331636 29986928 23352858 24194046 76319848 80793720 56911172 83370992 75137368 66610240 91741856 72410568 67834096 Lactosamine 959984.4375 675469.375 490052.3125 555871.8125 521216.25 407022.6875 1912252 1654506.625 1063304.75 361789.0625 327284.4688 269645.0625 514667.8438 450129.125 331070.75 1718868.75 1808714 1185275.5 O-Succinyl-L-homoserine 2 1878313.5 1133322 914794.1875 1365528.75 985295.9375 826892.625 1914454.75 1574137.375 1308950.125 2679554 2368003.5 1822178.625 6291567.5 5339748 4463016.5 10443200 7892883.5 6482812.5 Ectoine 989367.625 953349.0625 1050042.875 554269 669825.5 592211 745132.875 810685.5 796338 695096.8125 717918.0625 642410.125 1328870.875 1243334.625 1538648.625 1154123.75 1115564.25 904763.5625 7alpha-Hydroxycholest-4-en-3-one 5163604.5 4268810.5 3864332.75 2675696.25 2242529.5 2059848.375 2387815.25 2269193.5 1696553.375 1192401.875 1761338.375 2125478.5 2040571.5 1362092.75 2226938.5 5669980 6671104.5 5282073.5 6-Acetamido-2-oxohexanoate 1084762.25 790495.5625 1241332.25 466281 497568.4688 462456.3438 359526.4688 109831.3203 236329.9219 503889.0625 477960.75 390491.875 855288.625 950743.25 975691.375 1109028.75 1763550.25 1751021 Urocanate 1375925.5 1548282.125 1696186 371457.125 394364.4063 768193.25 324386.5625 368523.9063 738416.5625 299423 254762.9688 855857.875 401458.0313 511473.5938 796569.9375 1038058 746052.25 1167400.75 Protoporphyrin 0 0 0 0 0 0 0 0 0 571702 658655.3125 478329.9688 2152598.25 1394232.25 1166165.375 1208864 1033917.188 894141.375 4,6-Dihydroxyquinoline 0 0 0 0 0 0 607429.75 651934.75 587782 1639937.25 1870072.5 1726702.375 108927.6563 109493.9766 99864.78906 976180.9375 807640.25 847649.125 O-Phospho-L-serine 0 0 0 0 0 0 0 0 0 241351.7344 249344.4219 292936.6875 338621.9688 404941.125 307800.5938 338586.3438 297817 377950.5625 D-Glucosamine 6-phosphate 0 0 0 0 0 0 0 0 0 259596.9531 273958.7813 287982.9063 395884.625 338769.6563 240973.2969 316761.0313 278476.0313 297618.75 Homocystine 0 0 0 0 0 0 0 0 0 266785.7813 115097.3906 82457.19531 0 92130.48438 0 0 191679.5625 183861.7188 Deacetoxycephalosporin C 0 0 0 0 0 0 0 0 0 758806.125 644161.25 524670.1875 493909.9375 466858.0313 352468.2188 593924.1875 472198.5625 402308.25 CTP 0 0 0 0 0 0 0 0 0 0 0 0 408196.7813 380426.8125 422541.375 361438.8125 273253.5625 198088.9375 Maltose 0 0 0 0 0 0 0 0 0 324464.7188 294329.5313 273345.3125 444992.3438 424556.125 359993.25 440777.4375 486579.625 359740.7188 CMP 0 0 0 0 0 0 0 0 0 442948.9063 435673.9688 480919.7188 704751.0625 600291.25 603512.5625 607911.1875 506564.5 596184.8125 N1-Methyl-4-pyridone-5-carboxamide 0 0 0 0 0 0 335017.0625 129783.1797 0 215944.9531 184731.1563 112088.3203 0 0 0 194508.4063 486430.9063 331516.1563 Calophyllin B 0 0 0 645359.3125 436824.2188 439484.4375 2360160.25 1807977.25 2522979.5 13933728 17225306 18654180 0 0 0 9165780 12870190 22528282 Glaucarubolone 0 0 0 0 131362.4688 149519.4063 0 0 92740.61719 2573772.25 2223697.25 1644774.625 1407470.75 1102483.625 990429.6875 1535916.625 1535770.75 1267026.875 Ala-Lys-Asn-His 0 0 0 0 97486.25781 67885.75 99575.33594 120930.2344 0 594315.0625 779101 570462.375 642779.125 721617.625 404212.9688 675113.875 641023.0625 654285.9375 [Fv] Desmosdumotin C 1202083.875 620878.375 892113.25 31916724 27299302 25091098 1171573.75 782193.875 1031011.063 524975 441252.9063 574911.125 29916168 27871818 24823482 782184.4375 933423.9375 763408.9375 Glu-Arg 0 0 0 0 0 52541.00391 0 0 0 0 0 73836.58594 0 0 0 0 0 55539.90234 D-2-Amino-hexano-6-lactam 595049.375 536740.5 544299.5 3795367.5 3290255.25 3174395.25 548522.0625 444054.7188 626460.0625 489453.6875 505558.2813 431465.5 453859.25 508363 423433.9688 446591.0938 539711.375 411944.25 1-5-diazabicyclononane 221868.0156 147211.1875 196853.2969 1128529.375 1081522.25 993609.8125 180621.7344 121393.0938 165638.2969 84360.57031 170286.8125 166333.9375 167387.5781 161987.7813 174643.3906 214138.4375 175983.3281 176326.4063 Methyl cinnamate 237095.1875 189823.5156 193568.0156 1021577.688 955450 1130079 322437.5313 248330.5 304843.7188 464649.2813 918199.625 764373.125 213747.5156 209876.7656 215013.6875 1211416.75 1039903.813 878285.4375 2-monooleoylglycerol 575621.3125 498274.75 367985.6875 1745806.125 1686968.5 1904416.75 966488.25 778580.125 874147.5 1439483.625 1369482.625 1158085.625 546689.75 387858.8125 245761.8438 658277.9375 792128.5625 449857.75 Daminozide 252109.0625 0 0 343126.625 153085.8594 260552.3594 965639.1875 952265.875 1102164.875 8543916 8605584 10681716 177219.0625 151731.6719 159774.8906 7426106.5 7872584.5 8768311 DL-Methionine sulfone 0 0 57280.50781 0 75294.88281 65541.32031 0 0 0 222878.6719 149790.5313 80782.74219 341587.8125 379273.5313 327102.875 251669.9844 277771.7813 364169.3125 Hexanoylglycine 757007.1875 376055.75 418391.5625 1435097.25 690375.75 1214236.125 643805.9375 586169.375 457632.1563 477987.75 416630.8438 461775.7188 484285.2188 530194.6875 366559.5938 748944.5 617252.25 511589.5 Urethane 0 0 95464.96094 0 102422.2344 79595.39844 0 78013.79688 76883.59375 814914.8125 536326 1243355.75 142883.5938 164289.9688 166655.0469 320996.1875 280027.7813 585772.75 [ST (3:0)] (5Z,7E)-(1S,3R)-24-nor-9,10-seco-5,7,10(19)-cholatriene-1,3,23-triol 208866.375 188409.6875 154170.6875 428531.7813 256328.5156 364335.0625 285088.9688 247657.9844 221278.6406 820700.875 978242.75 827939.5625 1227753.375 1037821.438 877383.125 708688 771981.3125 502255.2188 Bis(2-ethylhexyl)phthalate 119877184 111279768 106554688 221373344 181713744 188225424 104082712 99690080 91123496 123982464 138115360 115933456 208199632 192850896 166927376 122420440 117249824 103854032 a Cysteine adduct 603226.9375 464667.875 287446.9375 946639.0625 828215 556979.4375 739127.5625 535465.875 378673.9063 259662.1719 181133.8594 150058.1406 401121.7188 347531.7813 248902.0469 432797.125 277088.6875 239446.4688 Tetrapentylammonium 596254.9375 1023246 528596.3125 1007519.125 1296205.5 1297587.875 906211.875 941602.625 819898.625 38221316 38044016 34381928 26330518 27444824 26449894 33647800 27465564 28695416 [ST (3:0)] (5Z,7E)-(1S,3R,24R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol 1600127 1557320.25 1104707.875 2477107.75 2052971.125 2330759.5 1540226.125 1738418.875 1332176.75 1928305.125 1407799.25 1081489.5 1124668.5 1069346.5 757252.0625 1168276.25 947141.75 861938.6875 Lys-Lys-Met-Pro 119539.2813 80176.92188 147523.3594 142492.9063 222597.4375 191890.6719 0 26707.67383 23888.42578 90823.0625 73431.125 131524.4844 134540.3438 231795.6094 222079.5156 0 15720.55566 0 3,4-Dehydrothiomorpholine-3-carboxylate 654649.5625 696828.25 792825.4375 1183073.25 1053777.125 1194109.25 853140.3125 789831.125 880614.125 116925.6641 217545.4844 228938.625 509460.7813 453302.9063 464554.25 422751.8438 553457.125 636746.6875 Medicagol 26750958 22784642 20805420 46110908 32735444 33685796 24382930 20274550 18921580 25119044 25107490 22699116 35925408 33762300 31421944 25180700 25494292 20929890 Arg-Leu-Asn-Asp 361417.125 739623.6875 754577.125 977877.125 888708.625 1092511.875 0 268236.4688 365917.0938 0 0 0 0 0 0 0 0 0 Leucyl-leucine 238354.0156 229175.0156 217457.3438 594850.9375 188177.6406 264508.6563 253693.2188 428529.8438 217006.1094 347266.0625 266380.3438 397854.7188 240870.7188 164556.6563 250925.9844 370154.4375 364879.3438 439414.9375 LysoPE(0:0/20:5(5Z,8Z,11Z,14Z,17Z)) 1433943.5 1401425.375 1342608.5 1759095.375 2083312 2389261.5 1600037.25 1583172.25 1844934.25 1292248 1238406.125 1485530 6595021 5410035 6814396.5 1673936.875 1858170.875 2148101 Dasytrichone 3381987.75 2948366.25 3360603.25 6470834 3478932 4222610 28996598 22344258 22235814 162670880 163324192 163085584 2369980.25 1775245.875 1919054.875 122777200 133518992 119189920 a Cysteine adduct 2 603226.9375 464667.875 287446.9375 946639.0625 828215 556979.4375 739127.5625 535465.875 378673.9063 259662.1719 181133.8594 150058.1406 401121.7188 347531.7813 248902.0469 432797.125 277088.6875 239446.4688 Cys-Met-Tyr-Tyr 833235.1875 546938.9375 471959.8125 991621.5 832786.375 822486.875 0 0 0 327933.8125 341304.625 310301.1875 946887.875 761171.5 546081 193791.1563 236214.4375 227511.2656 [PE (20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine 17743642 17231096 17613658 26018902 21905330 24026918 19315876 17945050 20787710 43980044 43386436 43793196 89135408 84386624 80447536 49580640 49164300 50307724 Asp-Cys-Cys-Ser 387537.875 297174.1875 232237.1875 451252.9688 377199 412666.6875 422350.375 353677.7188 316252.25 2206910.5 2396625.5 2066668.25 1296756.75 1089330.625 1045745 1275185.625 1399991.5 1017262.813 LysoPE(0:0/22:4(7Z,10Z,13Z,16Z)) 6482549 5244627 5674702 8153185 7099213 8188079 7357231.5 6045268.5 6366276 12410306 12552113 13506552 31250990 25555984 27063844 15821712 16309050 15950537 Casein K 539395.9375 839587.875 1001656.938 831548.5625 965670.4375 1319811.5 381153.4375 510112.2813 594608.4375 105734.2344 118882.6406 97449.21875 487635.7188 498275.6563 692333.3125 151277.5625 345580.1875 394719.75 3,4-Dehydrothiomorpholine-3-carboxylate 2 654649.5625 696828.25 792825.4375 1183073.25 1053777.125 1194109.25 853140.3125 789831.125 880614.125 116925.6641 217545.4844 228938.625 509460.7813 453302.9063 464554.25 422751.8438 553457.125 636746.6875 N-acetyl-(L)-arginine 465662.125 289976.7188 306737.5938 493194.625 358221.5313 526464.4375 556735.8125 445141.6563 354557.2188 838496.6875 793582.625 604283.5 495698.625 664312.9375 581142.375 927774.9375 820638.0625 755234 Asp-Gly-Pro 503411.8438 340474.8438 303820.875 624908.0625 446293.9375 407524.4375 411226.7188 341010.4688 367040.5 486039.9063 525607.1875 370382.4063 620146.75 503749.9688 415075.8125 642344.125 566628.9375 489218.625 1-deoxynojirimycin 447536.5938 507391.4375 495399.3438 598610.25 617775.5625 575464.5 367071.4688 439417.3125 415110.4375 586885.5625 597603 614237.625 549708.75 560880.9375 491907.375 381883.0313 680797.125 611460.75 Met-Met-Val 57811640 42503532 35450820 65715620 52635268 47951112 50739460 40513000 35799328 5778505.5 5806617.5 4084972.75 68843344 57707648 47201412 48663036 50894016 40673652 Phe-Gly 746047 1047567 1189868.375 929396.25 994034.0625 1668430.625 483051.5 575562.4375 640842.75 0 0 0 336963.25 350721.9688 365969.4063 117446.7266 236900.4219 187295.375 (-)-Salsolinol 0 0 59620.61328 0 71729.27344 0 0 60749.45703 0 0 79987.11719 73422.57813 61735.94141 0 70257.82813 86485.76563 102852.2188 65271.37891 O-Acetylneuraminic acid 1187969.875 843069.6875 798870.0625 1347872.625 1201974.25 788887.8125 1744931 1215528.875 1174767.75 1061263.25 803329.8125 831429.0625 1372429.25 1114664 1017191.5 1442308 1462136.625 1222635.5 beta-Citryl-L-glutamic acid 1581309.875 1311809.625 1297354.125 1692431.125 1779762.375 1419492.25 1223458.875 1014090.625 946521.0625 34668356 37193500 28808628 199784192 188525808 154527456 166309024 173845296 145663088 Epinephrinesulfate 91853.64063 64364.54297 121629.6953 150587.25 87786.64844 77418.16406 0 85242.97656 79534.45313 0 0 0 0 0 0 0 0 0 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine 30749952 23733414 19440602 33384844 19364804 30815648 28923138 24576868 23361388 36752884 34599964 17867362 34695164 34140288 27184364 37495484 32327478 38214596 Asp-Asp-Gly 338330.1875 325359.2188 260578.9531 434172.375 333600.4688 271543.8125 419621.5625 346186.8125 258577.7188 4318480 4339689 2934394.25 11075710 9962047 6611186 9164467 9208596 6921594 L-Lysine 1,6-lactam 919389.0625 670384.6875 724271.25 959700.25 869962.8125 747430.3125 4115737.75 3307357.75 3307041.75 7921846 8806115 7611311.5 793888.25 759018.9375 758741.625 7285307 6971494.5 5340038 [SP amino,tetramethyl(4:0/18:0/3:0)] 2S-amino-5,9,13,17-tetramethyl-8E,16-octadecadiene-1,3R,14-triol 778371.125 714214.6875 560386.125 919485.625 627830.375 738793.375 620888.5625 638462.4375 560150.9375 772373.5625 741785.5 849425.875 673553.4375 726629.625 642765.5625 1125169.375 1289898.375 1351854.625 N-succinyl-L-citrulline 1819765.75 850300.625 957766.75 1706691.875 984232.9375 1246354 6619947 3239046 2789656 4525238 5385097 4242858 459186.8438 288689.6875 315652.125 9546411 15948236 14400227 Tris(butoxyethyl)phosphate 2333151 2525346.25 2294658.5 2579681.75 2443884.75 2695442.25 2479900.25 1947066.375 2407347.25 2764854.75 2476348.75 3053086 1918267.75 1552474 1821481 2136961.25 1944473.625 2449908.5 Gly-Pro-Ser 485115.7188 224201.2344 269922.0313 413629.0313 278437.0625 346332.7813 733691.625 335895.375 271826.625 615425.9375 646690.75 538373.4375 505500.7188 348784.25 323683.2813 683280.625 1178590.75 1322779.875 Thalicsessine 30232464 17769546 17016770 25896198 23210372 17892104 29012726 13976548 10313814 45278788 49918240 39044440 41520612 42557828 37240932 48710064 74964800 66411412 L-thiazolidine-4-carboxylate 14693978 9031912 11077162 15236031 9970225 10534402 8913439 5312788 5094970 4998124.5 5510062.5 6532464.5 4767476.5 3860520.25 4767890 7780082.5 11766811 13289765 4-PIOL 647550.25 574353.3125 477913.25 657839 568455.375 517363.1563 719012.75 710680.375 581588.625 853766.3125 716119.5 765588.75 501253.2188 531731 586153.875 759126.3125 605484.875 598849.6875 Pro-Ser-Ser 1835668.25 1214686.5 1060689.375 1507544.125 1286038.75 1420794.125 1691986.875 1353606.5 1198893.75 402187.4375 328017.125 291528.6875 291317.5938 326156.5 273637.125 598937.5 569089.1875 438853.125 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 3139711.5 2351982.25 2025387.5 3342350 2256701 2054166 3460006 2978627.75 2592871.5 2510548.5 2767512.5 2115597.25 3041083.75 2442742.75 2174827 2872518.5 2815015.25 2702087.25 Ala-Asp-Cys-Ser 1352044.25 1386623.125 1191181.375 1411738.5 1317364.875 1259890.375 1268354.75 1218854.375 1162616.25 5161714.5 5518584 4785981.5 5686160 5096773 5165721.5 6073947 5623720.5 5372834.5 Glu-Glu-Glu 0 0 133760.5625 0 0 134934.0469 0 0 113094.8125 59449.19531 0 160917.0313 247936.5781 310276.6563 289563.2813 223656.25 275127.375 326012.7813 Slaframine 8998891 6449709 5290589.5 7209524.5 7479981.5 6138372 7473771 6320290 6700734.5 4342875.5 3992025.5 4719245.5 4282966.5 4666345.5 3716413.75 4805312 5305253.5 3944417.25 N-(3-acetamidopropyl)-4-aminobutanal 68044.97656 67364.15625 61414.54297 69480.17969 70181.85938 56825.875 74005.70313 162956.0156 116044.0469 2788234.75 2971180 2897537.75 160087.7188 175446.8125 128383.6328 969507.4375 949850.875 718079.375 Cyclo(deltaAla-L-Val) 838057.625 604270.5 572181 767319.0625 612864.125 620717.75 1013081.125 792828.5625 700810.0625 993188.9375 999312.9375 944163.625 602972.9375 518524.9688 447381.625 730620.25 705566 757208.125 Phenylethylmalonamide 1369218.625 1802917.75 2232791.75 1527358.875 1654584.125 2112756 747388.375 1027504.188 1065433.75 0 0 0 423306.4063 539139.875 725227.375 195134.3906 341448.75 553417.375 Ala-Leu-Lys-Pro 864758.375 774955 609884.5 866890.4375 805275 528109.4375 723512.25 670658.8125 489166.1563 1412073.125 1317266.25 962448.25 1279563.25 1193459 1013091.5 1366227.875 1761752.125 1550641 N-ethylsuccinimide 3298512.5 2592084.5 3195277.25 3475403 2639220.25 2738267.25 4983600.5 4208859.5 3740155.75 5088636 4783830.5 5533634.5 2802264.75 2381896.25 2623206 8543248 8306250 8967083 Elaidiccarnitine 55824348 50744720 53778216 59111044 46759832 49209256 58488452 54074052 60922072 6924900 7349690.5 7085352.5 5814800.5 6301169 5410577 6670084 5517513 5592874.5 Homoarginine 52654.03125 51275.87109 39130.07422 45743.64844 39531.5625 52712.40234 118800.0156 124050.2266 112677.5313 373820.5938 296948.875 303562.8438 112615.8516 89672.3125 93975.3125 267375.5938 279075.8125 267449.4375 Lys-Val-Val 1274900.375 2028072.625 2421650.75 1297752.875 1773076 2425828.25 712875.1875 979876.9375 1145864.375 69353.30469 100337 111777.0938 454372.4375 718400.125 794546.0625 291449.7188 338551.6875 531121.75 Asn-Leu-Asn-Tyr 39341536 33880472 31061386 34410960 34053772 31651614 44872492 38703696 29704118 604232.5625 747246.75 604302 2079472.25 1903601.625 1538388.875 884277.375 761748.625 608727.125 5-guanidino-3-methyl-2-oxo-pentanoate 804430.1875 1332527.5 1528995.75 908406.5 1328298.375 1281888.875 470101.4063 686369.3125 665467.375 99492.46875 231491.5 221104.5 1217206.25 1656415.875 1901560.25 583879.125 824645.0625 813388.8125 Glu-Thr 1911256.5 1582001.125 1327528.125 1851009.375 1511661.75 1247293 1895337.5 1490323.375 1489272.875 1240579.625 1132424.75 1260558.5 1866152.125 1086818.375 1114069.625 1153816.625 1257108.125 1178634.875 Leu-Lys-Pro 21256416 17087798 15528587 18785430 18640178 13870713 18904906 19531910 17048972 6453545 6573373 4499200.5 4992181 4243179.5 4313967 4856501 5352060.5 4240890 N-(octanoyl)-L-homoserine 5038754 3584700 3613297.25 4418393 3763509.75 3442134.25 4014544.75 3943563.5 3162898.75 2421227 2265436.25 1932268.875 2474300 2530307.75 2197094.5 2873923.5 2741291.75 2211153.25 N6-Methyl-L-lysine 157455.1094 121580.3125 237184.7031 175713.6094 123633.3516 189680.7969 182087.3438 121210.8047 214745.6406 616322.4375 450437.5625 620934 433760.5 369788.875 468612.2188 560613.4375 410804.6563 542809.1875 Thr-Ala 11403965 8772640 7794547.5 10255871 7751902.5 8141824.5 11352595 9159227 7269421 59592384 58388616 49606340 65031580 52809508 48484008 73692128 65024512 55056188 Lys-Val 10035286 8097210.5 8598645 8466023 8285833 8178817 8165835 7849440.5 9193707 36154592 35982776 39276208 32493028 27878298 30210592 34352048 36721796 28790518 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 805601.0625 391006.9063 457259.3125 653882.75 459549.375 413369.7188 834071.8125 438634.5313 337002.8438 300914.6875 342297.3125 339629.1563 423472.375 325072.125 383933.9063 506991.5625 659476.375 702648.3125 [FA amino(11:0)] 11-amino-undecanoic acid 505657.9688 437070.9063 467668.4063 384863.3438 521509.4063 390754.1563 517610.3438 546831.625 394290.0938 580746.125 556273.8125 594046.25 406360 438149.8438 642497.8125 605272.875 588743.9375 613220.75 Arg-Asn-Pro-His 163859.2656 174046.1406 211854.8594 141405.5469 186767.6406 175060.9219 178240.4219 216401.375 183363.6563 772045.8125 783828.5625 878003.5 557005.4375 471606.375 561208.25 611659.8125 643772.6875 664679.4375 Tributyl phosphate 2526744.25 2838446.75 2817102 2288108.25 2617102.5 2580946.25 4060442.75 3686708 4219113.5 2725198.25 2284678.5 2771722.25 2074704 1700819 1774387.375 2233407 2627050.5 2208044.75 Leu-Pro 31929874 27404604 21613866 32753854 21429692 19775396 35971224 25428110 22294926 15829759 17821856 15483879 16747213 15522432 13741992 17968608 17410388 19275944 1,2-dioctanoyl-1-amino-2,3-propanediol 530575.375 371663.8438 635805.4375 502509.875 424673.4063 476770.0313 458535.0625 522510.6875 674767.5 634356.9375 406088 603130.1875 482553.9063 442667.2188 441400.375 367262.4063 420951.6875 456914 1-deoxyxylonojirimycin 309171.0938 248143.8594 283963.1875 238473.9219 221667.1406 307123.5625 333129.6563 305308.1563 272186.6563 4253671 4224035 3766259.75 4026468 3881138.75 3522951.5 4925036 4427957 3947927.5 Asp-Pro-Ser 425598.9688 1265497.875 1790270.75 472092.0313 1091588.625 1604773.5 596835.125 3016185.5 3044871.25 307573.1875 1139731.5 1030820.813 297227.5 807492.6875 982032.5 409911.6875 2530970.5 2486432 Tetradecanoylcarnitine 2230212.25 2327592 2437113.75 2023898.625 2327240 2012617.125 2603333.25 2370323.75 2682110 1097348.875 1429297.5 1264949 1061901.5 906618.25 1185604.75 980409.4375 1067213.5 803338 [SP hydrox] 6-hydroxysphing-4E-enine 619798.1875 493796.6875 579483 587412.8125 503741.625 443979.0313 1153357.25 390243 464880.5938 377378.0938 311645.4375 402632 447783.7188 588220.375 423198.4375 613952.75 411753.8438 435158.75 Methyl 2-diazoacetamidohexonate 5494744 4500582 3706230.25 4460403.5 4520457.5 3426470.75 7321327.5 5750417 4567316 0 0 0 0 0 0 0 0 0 1,6-anhydrous-N-Acetylmuramyl-tetrapeptide 1633634.375 1248006.625 953466.8125 1360653.375 1141311.75 969852.8125 962458.875 1094007.75 824830.25 0 0 0 0 0 0 0 0 0 Cyclopamine 12831845 11701808 11485835 11298327 10143391 11163958 9231968 8752357 7835968 17562630 18220136 17811618 199328368 199559616 180934496 7079728 6214188 6289784.5 Pro-Arg-His 704704.4375 681096.875 462432.125 662055.8125 553523.25 450305.7813 622452.25 667493.875 439390.75 714200.625 573621.9375 508244.1875 710784.5 539302.75 493306.75 629419.4375 716570.4375 509745.6563 4-Hydroxy-4-methylglutamate 468715.3438 402470.2813 262772.9688 348336.8438 349531.1563 322963.2813 465494.0313 372266.1563 328141.6875 897325.5 809462.625 711778.9375 792416 712574.125 636088.25 906388.75 891025.4375 869029.625 Fructoselysine 1604768.25 1443401.625 949398.4375 1727206.25 1470482 935945.4375 1913795 2166238.75 847388.9375 75783.91406 114046.2344 78860.23438 1545513.875 1345510.75 814480.1875 1196165.625 1273572 877451.8125 [FA hydroxy(9:1)] 4-hydroxy-2-nonenal 951755.1875 822871.75 967860.8125 887315 767470 780041.125 1787205.875 1353956.375 1517763.875 1521771.25 1556672.25 1656468 687070.8125 672000.625 507558.5625 630659.8125 1200549.5 992378.375 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 2 3139711.5 2351982.25 2025387.5 3342350 2256701 2054166 3460006 2978627.75 2592871.5 2510548.5 2767512.5 2115597.25 3041083.75 2442742.75 2174827 2872518.5 2815015.25 2702087.25 3-(Dimethylamino)propyl benzoate 263249.2188 239072.7969 180245.2031 199167.3125 238174.5313 165472.2188 223193.9375 222510.6563 115231 0 0 0 1022863.125 938843.9375 1037730.625 210124.9219 0 0 Hexanoylcarnitine 186220.0313 176695.8594 257125.9375 224386.9531 137760.6719 184701.4531 237616.9844 191829.5156 232943.9688 549381.375 512448.75 561528.3125 608119.5 574119.3125 596373.0625 549662.4375 513316.2188 609640.5 Hydroxybutyrylcarnitine 4457487.5 4649965.5 3934305.5 4035359 3227420 4173315.5 5621836 3836076.5 4406317.5 1991072.875 1727317 1660846.875 2023426.125 1792054.75 1596499.25 2127531.75 1953926.125 2006962.875 [PC acetyl(16:1)] 1-(9Z-hexadecenoyl)-2-acetyl-sn-glycero-3-phosphocholine 925346.5 933789.4375 1086820.5 990529.4375 692616.4375 895424.1875 628464.3125 341279.2188 385999.9375 570417.0625 605881.875 615989.6875 3085852 2307509.75 2816686.25 1002153.125 1048591.75 1183576.25 L-Homocitrulline 548109.75 540885.6875 316710.8438 483162.5313 378913.2813 365873.4688 427383.7188 364855.2813 388235.0938 0 0 0 0 0 0 0 0 0 cis-5-Tetradecenoylcarnitine 299278.4688 725296.3125 432042.625 401639.8438 402805.7188 453957.4063 480183.9688 469559.2813 394478.5938 803355.4375 588333.8125 859508.6875 724662 725549.8125 650250.8125 554430.75 637792.75 590882.8125 Thr-Cys 665917.4375 649291.5625 591816.1875 573143.8125 520789.5 532293.875 442035.7813 394143.9063 399262.3125 2391654.5 2034184.5 1768920.625 2197772.75 1911820.375 1930650.875 2283719.25 2727457.5 2044427.75 N-Nonanoylglycine 729274.6875 510602.2188 425327.9375 508863 506702.125 404256.3125 754486.1875 468594.0313 524437.0625 379668.6563 225281.2031 326320.5625 662867.5625 656113.9375 852166.8125 404729.0313 361422.2188 372776.4063 D-Pipecolicacid 899039.75 635556.25 648184 620130.375 645819.625 589836.375 895850.1875 626262.25 543500.625 916298.875 749435.5 676930.25 665949.875 747935.8125 803826.3125 819011.5625 873591.125 851294.5 Ile-Pro 20234622 13588465 15051676 14462386 13323831 13604906 17232102 14756681 13851056 11568207 12380314 11420819 11788869 11276828 10625825 13932333 12686676 11226000 [FA methyl(4:1)] 3-methyl-2-butenoic acid 527127.5625 459509.6875 404568.25 414664.5313 326398.4063 433892.0938 491995.9688 414958.8125 439108.0938 666632.75 742529.9375 630680.75 718909 605676.875 622872.4375 777784.5 720177.875 652021.625 Cerulenin 5083569 3515467.25 3656907 3669353.5 3358504 3303804.25 4455844.5 4286591.5 3070115 1046477.438 984603.75 840390.1875 1035440.813 1006496.063 957078.3125 903765.4375 1000473.75 875509.4375 Lophophorine 754333.75 748227.375 900995.5 825823.8125 587780.8125 611412.5 341841.9688 200474.5781 360555.25 0 0 0 152880.3594 0 178140.5781 462152.0625 539253.5625 0 Bendiocarb 298798.8438 269558.0625 322561.6563 305615.75 150867.6875 293541.7813 463085.0313 226714.0781 253547.1406 503293.0938 432346.75 471175.2188 287167.9375 348832.0625 360628.5938 741328.9375 559762.625 566022.5625 Indoleamine 127510.1328 128520.5234 168580.5156 99263.55469 116776.5781 139023.875 119582.7813 134881.375 202827.4219 163099.3281 244573.5313 149851.0313 77932.86719 85935.19531 87163.28125 79450.42969 107033.1797 33070.15625 N-Decanoylglycine 1435473.125 1516760.125 1582915.875 1240586 1337054.75 1214526.875 1025607.875 951023.0625 779290.4375 733119.625 651974.6875 619712.9375 725583.9375 585941.75 661579.5625 1943128.75 1492828.125 1206727 psicoselysine 539993.6875 298738.9375 483056.6875 442832.8438 258499.8594 401529.9688 566778.4375 320259.7813 637879.625 254014.9063 223935.4531 311391.25 728704.0625 412237.3438 743386.1875 905568.9375 681420.75 1215084.375 O-Butanoylcarnitine 14569545 11324536 11422540 10203296 10705752 10144569 13057508 12207408 10185146 4995272.5 4203727 3008102.5 5092237 5349125 3845406.5 4652700 4565597.5 3625435.25 N-dimethylethanolamine 335848 368288.5938 281133.75 294009.4375 254531.3594 266590.625 300246.375 361980.25 343362.5313 269486.5 313694.9063 325420.6563 422432.9375 400526.8125 336219.2188 367787.3125 282940.6563 311545.8125 N-Heptanoylhomoserine lactone 285271.5625 301159.1563 281646.4375 219759.0781 248558.6563 246192.3125 362229.2813 229658.625 182524.5313 227854.75 268511.125 298976.0313 432179.75 434941.2813 452320.6563 419399.4688 340600.9375 271017.625 Stachydrine 419155456 402087840 327023584 338698240 306459264 288186944 440572928 333468544 362734624 2190040 1480111.5 1940133.25 2301935.5 1787172.125 1259192.75 1912304.875 1910701.875 1403828.375 5-Hydroxytryptophol 604232.125 501460.875 547870.9375 469126.4063 401863.0313 467664.8125 754172.4375 527269.875 579118.9375 1011539.813 1014584.188 973444.875 564906.375 466435.0938 519145.9375 1016206.125 1078966.375 1223546 4-(1-methyl-5-hydroxy-2-pyrrolidinyl)-3-oxobutanoate methyl ester 466385.875 373649.4063 373299.4688 407225.25 289266.2188 277074.4375 375023.25 264172.75 250552.2188 189183.1875 222887.7344 267755.7188 482374.1875 285836.1563 320166.5313 421589.7188 441664.6563 438505.25 Leu-Ala 19466914 13884372 11458248 14449425 10947430 10473235 16731097 14655516 11939677 385299.0938 490542.8125 423801.2813 419659.3125 380301.5938 372684.7188 505632.375 431211.3438 390667.6563 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 508153.5313 447093.6875 300903.4375 373605.7813 359879.2813 307181.5938 501671.1875 297890.4063 230389.375 443114.8125 434105.1875 357929.3125 456188 382259.5 286318.5313 390330.0938 604048.875 463973.0625 Retronecine 663117.375 562156.5 558415.9375 470527.5313 465555.5 486173.9063 657196.5 656405.125 523851.0938 75282.52344 65869.53125 85595.14844 73363.92969 58675.04297 54433.09766 91401.42188 64370.84375 63514.74219 L-Indospicine 504416.4375 606631.9375 952083.8125 472199.375 523246.6563 640882.1875 208082.3125 294216 341718.2813 68584.67969 41046.97266 45975.42578 277047.4688 260888.1563 324857.2188 48216.61328 118442.75 127468.2031 Lys-Asp-Gly 495265.9688 509748.8438 566502.25 430392.75 455399.9063 359505 645495.4375 558183.5 505570.1563 615775.5 599878.6875 613813.125 580040.3125 379789.6563 416746 611656.5625 529064.1875 487965.5 PS(12:0/15:0) 4312633.5 4021580.25 3630737.25 3347702.25 2618832 3484000.75 3240020.25 3139018.25 2928537 1600853.625 1468872.75 1540617.25 1450240.75 1560094.375 1750645.625 3530395 3331912 3325187.75 Hypaphorine 74764328 61223496 57370304 55919024 50381352 45844944 59139448 49405744 48742736 3978296.25 3262851.5 2929517.75 5115026 4301653 3636842.5 4109463.75 4284090 3118816 O-Propanoylcarnitine 70605200 72773256 59944288 59329708 47188220 52996692 81085944 75882352 57465952 23123964 18751402 17754106 21319320 18343584 14946748 19404376 25780036 17218984 Ala-Asp-Gly 473134.9688 610588.1875 581001.6875 731926.3125 674477.125 717374.4375 558154.75 667927.75 519896.8125 552061.1875 714647.75 549604.25 360354.9688 368057.6875 407023.0938 577468.0625 700871.6875 576228.9375 Slaframine 2 8998891 6449709 5290589.5 7209524.5 7479981.5 6138372 7473771 6320290 6700734.5 4342875.5 3992025.5 4719245.5 4282966.5 4666345.5 3716413.75 4805312 5305253.5 3944417.25 Hexadecasphinganine 110938.6484 107919.2344 58906.91797 115951.1563 50391.36719 46259.10156 126239.2969 113399.7109 125574.0859 244467.9844 217832.8281 230134.5313 238235.8125 192628.8281 206156.9063 318273.6563 214177.0313 253234.125 Ala-Pro 471616.4375 370391.2188 414519 347248.125 326012.0625 288007.0938 375513.0313 280336.7188 270010.4688 73413.76563 82131.52344 110045.7266 405224.3438 418901.2188 394653.8125 139408.4531 173255.0625 178698.2188 CTAB 540365.6875 505969.1875 461278.7188 377991.125 365690.0938 407155.3438 351022.25 375861.2813 308873.9688 552795.6875 519798.5313 503367.5 601822.9375 564201.5625 487572.8125 540828.875 590539.4375 539191.75 [FA oxo(6:0)] N-(3-oxo-hexanoyl)-homoserine lactone 90979.41406 41053.02344 76657.71094 52412.82422 57842.00391 48773.60547 124416.1641 45673.91406 61290.48828 133818.9063 94819.59375 76441.65625 126843.8672 67684.45313 60978.00781 139266.7344 134259.5625 120009.1328 3-nitro-2-pentanol 3581915.25 2405070.75 2805434.5 2755224.75 1836999.75 2062353.75 1449906.5 1147204.875 1084942 833973.8125 870149.3125 737914 2158509 1682352.625 1895381.625 1514779.875 1522153.5 1491367.5 Homostachydrine 2056670.375 1623076.5 1537268.125 1464995.25 1179584.375 1252295.75 1876415.125 1329984.625 1531675.5 0 0 0 0 67166.46094 61545.25 0 61523.38672 80067.57031 Asn-Pro 8830294 6252148 4880758 5591782 5385044.5 3909056.25 8462135 5860912 4287065.5 555464.625 349009.5 340270.8125 485919.9063 399549.625 254957.9531 462264.9063 388471.0313 393316.3438 N-acetyl -D- glucosaminitol 1513758.5 1230122.75 816349.5625 1029048.25 803994.625 793714.5625 1485854.75 890059.625 758578.0625 616226.125 513796.625 389458.1875 450503.625 453377.2813 370783.6875 634916.8125 608606 486036.1563 Val-Pro-Arg 329888.5625 365402.1875 280304.5313 280195.9375 254640.1406 184849.8438 255987 230806.5 229368.5 99933.74219 93694.03906 176682.2969 131165.4219 100150.8203 100488.7266 268326.9375 300866.9063 308655.1563 Glu-Lys-Val 547498.0625 482445.75 645603.9375 446859.9375 384062 403713.375 460864.9063 411773.625 489893.25 1789068 1988000 1539323.5 1544991.25 1951883 1536285.25 1737100.375 1677982.375 1532679.375 Pro-Arg-His 2 704704.4375 681096.875 462432.125 662055.8125 553523.25 450305.7813 622452.25 667493.875 439390.75 714200.625 573621.9375 508244.1875 710784.5 539302.75 493306.75 629419.4375 716570.4375 509745.6563 N-acetyl -D- glucosaminitol 2 1513758.5 1230122.75 816349.5625 1029048.25 803994.625 793714.5625 1485854.75 890059.625 758578.0625 616226.125 513796.625 389458.1875 450503.625 453377.2813 370783.6875 634916.8125 608606 486036.1563 S-Succinylglutathione 860845.375 757490.6875 714259.125 622462.75 568498.6875 507625.1875 204336.5469 287608.3438 197343.8281 669233 643955.9375 545993.875 1612463.375 1203276 1158596.375 1210872.375 1233444.375 956119.375 N5-acetyl-N5-hydroxy-L-ornithine 377308.8125 274588.0625 234498.4063 230650.8594 195659.9219 206831.3281 1466607.875 997788.125 689531.5 1922566.25 1911135.625 1516399.75 206170.8125 101285.3438 144502.2344 1887364.625 3198671.75 2466371.5 [SP (2:0)] sphinga-4E,14Z-dienine 997858.5625 746435.9375 736941.9375 584152.125 608830.875 566073.9375 716728.25 734574.6875 797531.0625 355680.9688 361331.3125 461646.5 843117.1875 679074.125 861818.8125 279818.5625 569948.0625 298575.5938 Sanguinarine 251787.7188 161284.125 188945 158546.1563 143666.9375 122380.0859 486070.0313 412534.5 295895.9375 760854.1875 704634.1875 663572.125 163833.0313 183118.4375 165203.3125 290168.5 264026.4375 268245.125 Ovothiol disulfide 747474.6875 431037.9375 391561.125 382381.7188 412150.1875 312656.125 435380.0938 344735.6875 293988.5625 0 0 0 0 0 0 0 0 0 Ala-Leu-Thr-Pro 165191.2969 227306.4219 114649.5625 90965.00781 122750.1797 141748.1406 105686.4844 80955.48438 114120.6719 166617.8594 86640.77344 79634.95313 347206.625 275151.6563 269909.5938 189795.6406 214293 194591.4063 Leu-Asp 347268.4375 304090.375 237822.3281 217592.8906 207375.25 168709.3906 337197.7188 284052.6563 311659.625 817539.8125 713092.6875 671497.75 994408.625 755801.5 705310.9375 842578.8125 757358.875 643225.125 dihydrocapsaicin 540073.375 553596.25 508872.0938 396605.7813 274807.375 396007.75 0 0 145876.1094 224724.7813 148862.2188 253512.2031 699775.6875 675105.1875 611185.0625 833284.6875 881691.4375 811766.9375 5S-HETE di-endoperoxide 860730.625 906399.625 915682.25 755323.4375 632557.1875 366179.7813 1815345.375 1949296.125 1805477.25 5263662 5573355 5256696 1014567.75 747088.3125 716562.875 998644.125 774977.75 826052.3125 [Fv] Homoflemingin 1315139.75 1065934.5 1194272 749055.25 671480.25 895483.9375 1145361.125 884203.5625 1068782.875 1065114.875 1072428 1050256.75 600554.1875 519462.5625 652294.5 769324.4375 899908.3125 775907.75 L-proline amide 580566.4375 336005.2188 391790.4375 268929.8438 248329.2344 227994.375 781375.5 526694.9375 483117.5313 1023662.188 1298731.25 862644.4375 220276.2969 276428.75 219630.875 702185.75 1292959 1127143.625 7,8-benzoflavone 1110500 1238999.25 1148752.75 879918.1875 405550.9063 692150.8125 1251047.75 1108966.5 1146288.875 1597259.375 1363465 1232773.875 1111135.75 1007432.625 1102773.125 1349380 1133856.875 1172483.75 [FA (20:2)] N-(11Z,14Z-eicosadienoyl)-ethanolamine 1744273.5 1486276.75 1207466.375 888350.875 770751 831808.0625 1023769.5 1415455.25 1531223.875 1034093.813 1043011 1458120.5 12070445 10168881 9837346 849321.1875 689920.375 435321.9375 Leu-Ser 0 0 97458.50781 0 0 54590.67188 210987.7656 117735.7344 82000.38281 361727.125 328320 275761.6563 63305.86719 57406.125 68740.36719 158215.2031 271358.7813 318073.6875 Thiomorpholine 3-carboxylate 514797.4688 348782.9063 289472.1875 276049.1563 172382.25 169392.9063 961423.1875 748711.125 574478.0625 769543.75 831896.5625 689003.1875 2236670.75 1776283.125 1585514.375 1128055.625 841086.1875 603516.8125 Val-Gly 4016893.25 3416710 3120595.5 2044720.875 1531747.25 1994238.875 4386543 3678857 2777157.5 785519.5625 804716.1875 693221.9375 914374.375 812413.25 830156.9375 1280184.75 1160465.5 1060464.375 2-Methylcholine 902075.4375 1056980 974902.1875 524334.5 494675.5625 522847.9063 1821748.625 2381165.75 1906986.75 1709081.125 1529718.25 1307125.125 369194.7813 325166.4063 322860.3125 1206174.875 801404.8125 739621.75 indole-3-acetonitrile oxide 665132.3125 511383.2813 572277.6875 305565.3438 344752.1563 265646.4688 401605.8125 268390.2813 218298.4531 195246.7969 183938.1875 139260.0781 2335806.75 1758176.75 1553431.125 1214854.75 1269100.875 1175287.625 N-acetyl-demethylphophinothricin 515003.375 432895.3438 511121.4688 366948.9688 192730.4531 200876.7188 670384.0625 310230.0938 281652.8125 342022.2813 299072.2188 348724.5625 335637.9063 506207.75 354244.6875 485702.8438 417719.3438 403571.3438 Isovalerylalanine 69165.875 0 82311.23438 77369.47656 0 0 74128.21875 83760.80469 66164.15625 0 84776.25781 71173.41406 0 0 69623.15625 0 92699.97656 158552.5156 Succinyl proline 272682.3438 172563.7813 150210.9844 107088.9141 97244.46875 95651.57031 142761.1563 107348.8672 0 108807.3359 206473.4375 152746.1875 87865.65625 95054.75781 62154.92578 113422.2109 212336.3125 97701.52344 (+/-)-5-[(tert-Butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1- naphthol 293484.3125 338492.7813 452905.8125 106126.6328 206868.4531 229524.4219 986148.625 364304.7188 526819.5625 345127.3125 336141.9688 312245.6875 628531.625 447493.3125 555808.625 458691.7813 505917.875 558752.4375 PS(36:2) 3847701 2388492 2614403.75 1565186.375 1424737.75 1237250.375 1855806.375 1184407.5 1325592.625 1169376.375 1192282.125 1165956.625 5236295.5 4040035.25 3462747.75 1826899.25 1875466.125 1568576 Chelilutine 896905.8125 856516.3125 746619 334366 396838.0625 381979.1563 1099965.625 687874.5 716955.375 1311581.5 1422702.5 1131525.75 848942.75 612304.5625 596939.625 1149021.75 1555038.75 1240121.5 Pro-Pro 273677.9375 240686.3906 199905.5313 108550.8906 97180.92969 83837.94531 116905.7188 103750.7969 80411.125 195230.5469 191965.25 206270.125 618626.75 550874.375 486797.4375 327699.1875 425634.0625 357387.6875 Casein K 2 539395.9375 839587.875 1001656.938 831548.5625 965670.4375 1319811.5 381153.4375 510112.2813 594608.4375 105734.2344 118882.6406 97449.21875 487635.7188 498275.6563 692333.3125 151277.5625 345580.1875 394719.75 Deoxyvasicinone 126444.3281 83697.64063 75532.70313 46258.64063 34177.84375 27080.44727 37723.03906 42516.36719 28928.04688 0 46080.45313 0 260119.6094 231344.4063 259228.8125 152252.1875 124560.8906 123573.4297 N-Ethylglycocyamine 207711.3281 157592.9844 140170.0781 66627.67188 61247.07422 61203.38672 264352.4375 232315.9844 190182.5 143854.7344 69890.8125 60692.89453 141048.7344 69724.32813 69521.25 292732.4375 299105.4688 198292.4063 3-Methylcrotonylglycine 269214.6875 216074.5156 196433.2813 0 125186.5156 129255.3047 333266.125 266722.125 320677.125 1944290.625 1607877.875 956347.25 85407.27344 106703.8984 86008.97656 324861.5 296223.625 170699.9688 Octylamine 11396951 11439325 10622479 4040282 4471018.5 3950899.75 9947827 8266424.5 8767749 19522262 18343108 16340897 3090881 2524366.5 2273823.75 10854159 8873592 8420459 Glu-Met-Thr 1210525 1169256.5 919365 420411.5313 308241.9063 376045.4063 2233936.25 1780278 1327511.25 3277046 3326099.5 2562321.75 1043968.625 809919.3125 686601.375 3244853.75 3538623.25 2934986 beta-Carboline 2562817.5 2471821.5 2378971.5 775812.75 671677.75 726518.8125 1257639.75 962968.9375 1343841.75 529075.75 512487.9063 667090.8125 506054.0938 394905.1563 499628.125 1198719.25 1513154.25 1188595.25 3,5-dihydro-5-methylidene-4H-imidazol-4-one 506343.4688 318176.2813 397089.9375 87502.05469 85007.19531 95588.77344 96952.875 128581.75 62457.82813 0 0 0 934828.8125 896596.5 864438.5 341252.25 332851.2188 326715.0625 di-n-Undecylamine 32908540 38016328 39798824 6190967.5 5558321.5 5273872.5 4358810.5 4413084.5 3969637.75 201584720 199955584 180882912 144782000 129941496 162284416 162483264 145556320 157131376 Thiomorpholine 3-carboxylate 2 514797.4688 348782.9063 289472.1875 276049.1563 172382.25 169392.9063 961423.1875 748711.125 574478.0625 769543.75 831896.5625 689003.1875 2236670.75 1776283.125 1585514.375 1128055.625 841086.1875 603516.8125 Thr-Cys 2 665917.4375 649291.5625 591816.1875 573143.8125 520789.5 532293.875 442035.7813 394143.9063 399262.3125 2391654.5 2034184.5 1768920.625 2197772.75 1911820.375 1930650.875 2283719.25 2727457.5 2044427.75 Arg-Met-Asn-His 0 0 155943.4063 0 0 0 247588.9219 203582.0938 137021.9531 0 0 0 0 0 0 0 0 0 Gln-Leu-Lys-His 70001.27344 0 0 0 0 0 167563.7656 109546.8359 72328.0625 1377417.625 1381352 1250774.5 0 48824.82031 0 509141.375 541095.125 412728.7813 L-a-glutamyl-L-Lysine 0 0 62969.36328 0 0 0 0 0 0 980050.0625 1059621.875 1019344.813 1067041.125 1033558.938 846096.5625 950358.3125 1051294.125 949868 [PC (16:0/3:0)] 1-hexadecanoyl-2-(2E-propionyl)-sn-glycero-3-phosphocholine 313789.75 0 0 0 0 0 671660.6875 0 0 3887357.25 3750930.25 3710318.75 338654.25 0 0 1618438.25 1464836.125 818790.6875 Bis(glycerophospho)-glycerol 0 0 0 0 0 0 0 0 0 2166540.5 2203015.5 1981615.25 2685800 2308167.75 2270677.25 3055224 2615196 2284417 Ala-Gln-Pro 0 0 0 0 0 0 0 0 0 93813.20313 0 66419.78906 0 0 0 213073.0625 111663.4531 191271.9375 cyclo-dopa 5-O-glucoside 0 0 0 0 0 0 0 0 0 1046990.563 1129663.125 1045655.313 1594403 1431313 1393388 1541214.5 1517332.125 1798861.875 Lys-Pro 0 0 0 0 0 0 0 0 0 1804507.625 1464517.5 1587211.625 0 0 0 1309994.625 1078561 966493.6875 Leu-Thr-Thr 0 0 0 0 0 0 0 0 0 345609.4063 417544.2188 278661.3438 0 0 0 976897.125 1059131.125 758154.75 Asp-Leu-Ser-His 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Asp-Gly 0 0 0 0 0 0 0 0 0 1064004 1168049.375 970061.6875 666491.3125 680677 580856.3125 1006012.563 952359.75 805101.75 Met-Asp-Gly 0 0 0 0 0 0 365544.0938 284559.2188 311787.6563 297163.8125 296074.1875 339781.4063 0 0 0 223041.8438 371558.6563 306987.5625 Gamma-Aminobutyryl-lysine 0 0 0 0 0 0 0 0 0 199680.5625 221754.3281 231972.1094 0 0 0 662580.875 572605.6875 515333.875 Ala-Asp-Asp-Gln 0 0 0 0 0 0 0 0 0 771823.9375 580221.625 498687.4375 578490.8125 411553.2813 363086.1875 533065.75 552316.9375 368031.2188 Leu-Gly-Ser 0 0 0 0 0 0 392181.375 316758.3438 251189.6406 0 0 0 0 0 0 0 0 0 N6,N6-Dimethyladenosine 0 0 0 0 0 0 0 0 0 0 0 0 105223.5547 172771.75 233013.6719 0 0 140921.7188 N-Ethylmaleimide 1084521.625 1185328.75 863025 903811.4375 872399.9375 879234.5 1135232 993467.75 764945.75 1572384.5 1741035.25 1141163.5 1456003.625 1416802.875 1025877.563 1538777.5 1861656.5 1466532 Met-Trp-Trp-Tyr 0 0 0 0 0 0 255248.4063 286585.4375 147144.1094 0 0 0 0 0 0 293799.0625 270797.7188 181993.5938 N-(2,3-Dihydroxybenzoyl)-L-serine 0 0 0 0 0 0 0 0 0 12473742 11033876 9102631 13819805 11998284 10080188 13604539 11930871 10407522 N2-Succinyl-L-arginine 107288.8516 0 0 194883.125 164520.9688 163376.1406 110877.6953 126528 175391.8594 388460.2813 340546.5 260819.1094 0 0 85318.375 233767.4844 246375.5 318957.75 gamma-Glutamyl-Se-methylselenocysteine 0 74660.65625 0 93022.5 87694.1875 70463.90625 686168 625356.4375 398835.625 0 78580.54688 79684.20313 213801.1875 93116.8125 162275.5625 545709 498266.375 410363.1563 [ST (20:5)] cholest-5-en-3beta-yl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoate) 294962.625 219158.6875 0 389010.2813 307703 346434.375 0 0 0 307015.2188 272109.9375 0 345916.7813 0 0 0 0 0 [PC (22:6)] 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 961972.25 704033.5625 979477.375 1556761.25 1137982.125 1299867.75 1191772.5 1318179.875 1316256.5 1396049.375 1517419.25 1612930.25 2507911 2168742.75 2484788 1522387.375 1280058.25 1243137.625 2-Dehydro-3-deoxy-L-rhamnonate 1083016.75 987837.6875 850119.125 1429473.75 1176150.75 1265642.5 1124317.375 1360568.375 868606.9375 1532953.375 1045850.125 813907.1875 682953.9375 739308 549601.75 1660075.875 970910.8125 1090075.875 LysoPC(22:4(7Z,10Z,13Z,16Z)) 741152.75 532601.125 471531.8125 735109.5625 611308 787899.1875 511164.9688 787148.5 638563.0625 1443862 1507537.875 1969765.75 4585528.5 4169587 3932727.25 2049773.375 2146488.5 2128724.25 Linatine 1920298.875 1568653.5 1149649.25 2249061.5 1789622.875 1614004 1571398.625 1310171.125 1038711.563 166690.8594 0 145496.9219 2217397 1964392.25 1488320.875 1797342.125 1653141.25 1257604.75 L-1-Pyrroline-3-hydroxy-5-carboxylate 2 11703029 8727164 7413687.5 12151727 11925018 9832096 12457548 10960104 9630964 10022753 9256338 8158434 5870471.5 5617341.5 4251668 10014396 10880723 8629481 PS(18:0/22:5(7Z,10Z,13Z,16Z,19Z)) 10239822 9397630 8787540 12203150 10731979 9721118 12765063 11885052 10884293 6199276 6215887 5805944.5 6773572 5807095.5 4887330 5404775 4932208.5 4930896 2,3-Dimethylmaleate 1757587.375 1495390.375 1533706.875 1823200.375 1794882.375 1700902.125 2941449.25 4204598 2430317.5 1942236.625 1699540.5 1291686.875 1534900.5 1611597.625 1489435.75 2920168.75 3058228 2932095.25 [PE (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine 2793243.75 2327977 1924853.75 2731849.75 2382721.75 2621827.25 2562809.25 2506307.75 2827981.5 1376130.75 1258245 1241499.75 2046896.625 1587953.625 1405738.25 1810980.875 1570356.875 1083052.25 SM(d18:1/18:1(9Z)) 3012801.5 2548005.75 2316293.5 3497427 2036300.875 3083773.75 3364529.75 3190834.5 2713271.5 2778605.25 2832098.5 1160465.625 2551851 2563035.25 1797066 2616700 2039040.75 2808887.75 PC(22:4(7Z,10Z,13Z,16Z)/P-18:0) 1359092 1098722.75 1101432.625 1654167.375 1020066.063 1215135.25 1632601 1154734.75 1087428.25 3415285.5 4097577 3584636 3585481 2890956.5 3355553.25 3055347.25 2977876 2313514.5 Imidazole-4-acetaldehyde 215633.9844 313882.9375 303185.1875 214364.6094 346954.1563 338423.75 200751.4844 330274.5313 294232.6875 185856.5781 317878.4063 272921.2813 260695.7656 260638.75 316963.6875 240867.7969 276754.6563 354919.6563 [PC (14:0/18:2)] 1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 1395509.125 1112774 1304936.125 1416486.625 1362956.125 1240152.75 1617542.125 1401696.625 1471198.125 1988872.5 1842607 1639763.375 1691309.125 1507837 1507440.5 1649708.5 1697276.25 1432294.875 Acetone cyanohydrin 235226.5313 172580.4688 147932.0781 207490.5938 202440.375 174562.7031 208830.9219 228927.0625 175208.2188 472201.7813 467377.125 374243.4375 473776.0313 401231.5313 393892 577737 501730.3125 390046 LysoPC(17:0) 4695782 4054645.5 3466753 4697727.5 3466434.75 4624325.5 4739096.5 4278127 4318505.5 3903440 4400362 2888125.5 5261532.5 4692358.5 4235794 4755922 4172015 4287704.5 LysoPC(20:4(5Z,8Z,11Z,14Z)) 7737016.5 7383127.5 8285468 8772923 8037778 7620199.5 8247111 7202655.5 6713999 19686922 16606256 16903300 40103684 34229540 33667044 21132764 21256726 19577534 [PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine 7767848.5 6695706.5 6304407.5 7118609 7447501.5 6976472.5 8466621 7401931.5 7297293.5 10617317 10110632 9251400 10964297 9934778 8232218.5 8012282 8944017 6998758.5 4-Aminobutanal 1953507.125 1088531.375 1434816.75 1585422.75 1425586.25 1548938.75 1753394.375 1481688.5 1116922.25 1677982.875 1573196.125 1745791.375 2538283 2022021 1654664.25 1911869.625 1892710.5 1829669.375 [PC (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine 58428552 52474712 54731584 57240412 53655168 57077328 60003692 61812472 64061656 122334592 113332512 111268904 114993896 100442104 108894640 100850160 90312680 89819808 PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z)) 3956410.25 2683125 2592389.25 3447072 2943549.25 2965951 4667501.5 3730644.5 3041497 1761555.25 2264202.25 1513037.875 1335441.25 920939.375 915090.3125 1284105.125 1270990.375 1004471.75 [PC (16:0/18:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine 6086107 5124782 4715828.5 5698681 5581674 4807379.5 6464607 6342169 5681453.5 4518697 5290867 5226116.5 5371061 4932250.5 4638385 4484364.5 4295370.5 4264103 N-Acetylputrescine 19276256 15021380 13212132 18570750 15991374 13382802 15488304 13918963 13914477 60031376 64336204 54464804 57731428 72564592 46156936 56505936 52461040 47630380 SM(d18:1/18:0) 706809.375 531689.5625 484412.6875 691171.375 601609 443282.7813 756093 212773.5625 224819.5156 444852.1875 381089.5 435308.3438 544746.4375 370386.0625 447062.4063 560997.5 630658.875 466945.0625 [PE (16:0/18:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine 916088.875 742253 821160.375 1019983.75 674303.1875 796726.875 1102836.875 883159.5 884204.1875 313586 280782.6875 264898.75 350116.1875 314571 297276.9688 300454.6875 252645.2969 205757.875 PC(22:2(13Z,16Z)/P-18:1(11Z)) 901101.9375 686557.0625 796244.6875 849986.875 651379.625 892456.5 1159656.25 796994.625 834169.9375 1927222.875 1812203.375 1533300.625 2258748 1669331.5 1498787.375 1613416.25 1493835 1571060.125 PE(18:3(6Z,9Z,12Z)/P-18:1(11Z)) 4275256.5 3568415 3773043.75 4192228 4128893 3326782 4318450.5 3997653.5 3882670.25 2756440.5 2688507.75 2139073.5 1462369.875 1417375.125 1490610 1857844 1692608.25 1298249.125 [PC (16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine 2237241.75 1975488.375 1969541.625 2348114.75 1766350.875 2077422.125 2418804.75 2108857.75 1981068 1673785.125 1762857.625 1116228.25 839654.875 537861.9375 714340.3125 1270351 866594.875 1166778.625 [PC (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 15376711 14149598 13374070 15099778 14167246 13298537 16979754 17438842 16815340 11970525 10990912 12517415 12909053 10398001 11143400 10718299 10631119 11003527 N-Acetylindoxyl 53193112 44820908 48549784 54905728 43831060 45240104 50444320 46330504 45677356 31517186 29792696 33011152 27967998 25443666 27261414 34334872 31157304 27596840 LysoPC(18:1(9Z)) 31171246 28738450 31480464 33088356 26813412 29324454 31449904 29736330 27654128 27279180 30453226 24388932 43938800 38884180 37336080 37045120 31166696 31535294 N-Formimino-L-glutamate 197536.5156 223635.1094 249213.1563 219213.9844 187402.125 245014.0313 72036.65625 170285.0313 139581.875 148061.9219 125456.1953 121913.7188 253967.375 297319.4688 366529.5938 91961.39063 240863.3906 281869.3438 PE(20:4(5Z,8Z,11Z,14Z)/P-18:1(11Z)) 5671098 5664288.5 5398353 5629105.5 5195353.5 5376819.5 6896247 7291655 5417509.5 4830194.5 4897857.5 4145997.75 2442314.25 2178935 1792345 2489160.5 2077683.875 1851843.125 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine 1354685.625 1044007.063 885823.3125 1244167.25 1063352.375 868807.3125 1433078 1194529 955702.625 3937483.5 3471158.75 2460500 3548888.75 3294396 2556405 3316719.75 3581327 1998699.25 [PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine 67980808 63044700 59156008 62283820 59728976 61176464 62711520 62830092 60814480 26428090 24860752 22716612 25574712 24555472 23698188 23713278 22747162 21581160 LysoPC(O-18:0) 1635500.25 1531655.125 1390932.5 1771551.5 1083398 1534402.25 1480160.25 1461170.375 1561416.25 1754884.625 1924319.75 1291128 1958892.375 1801848 1732504.25 1960515.125 1907241.125 1802392.625 [PC (14:0/18:1)] 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine 13991357 11717543 11366065 12651198 11521712 11526762 15889812 13557685 12035977 13384271 12018444 11362571 11832870 11764269 11783818 13602456 12054734 12843287 SM(d18:0/24:1(15Z)(OH)) 741121.25 725206 839940.9375 748098.625 655206.3125 802616.625 546160.5 324733.0625 234397.4219 817868.1875 934046.3125 592515.5625 3539761 2641180 2397194.75 1218154.125 1264589.375 1248247.5 PC(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z)) 1193117.75 867660.0625 1033220.125 1065966.375 970542.4375 901013.5625 1139839 1073837.5 1106505 4407437.5 3600066 3182083.25 3281435 3113557 2818734.5 3242804.5 2916350.5 2711710 [PC (15:0/15:0)] 1,2-dipentadecanoyl-sn-glycero-3-phosphocholine 4229306.5 3194759.5 3163307 3765173.25 3372413.75 2863668.5 4589272.5 3565351.75 3308065.5 2615996.25 3222303 2352642 3375957.25 3171396.75 2574250.75 3330206 3450068 3526202.5 N-Acetyl-aspartyl-glutamate 3 337346.9375 287520.9688 195427.2344 307781.4688 244233.5781 222640.4063 268888.9688 202445.25 204702.8906 239519.9688 243824.1406 145871.125 0 0 0 373328.0625 291085.5313 237696.6094 [PE (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 3870999.25 3197986.5 2857782.25 3525349 2951003.25 2895578.25 4805446 3093784.5 3109353.75 3533422.5 4057766.5 3625096.25 5023192 4376778.5 3773935.25 4259365 3805858.25 3169622.25 PC(16:0/P-18:1(11Z)) 2850718.75 3272238 2320046.75 2723089.75 2459639.5 2782560.5 2753118.25 2836008.75 2085827.25 2699228 1985060.375 2512788.75 2015181.625 1862474.125 1596277.375 2811131.5 2921119.5 1929079.375 N2-(D-1-Carboxyethyl)-L-arginine 618344.25 694894 458083.0938 636201.25 539281.4375 491072.5938 678601.1875 824320.5 430750.2188 367023.5 387369.0313 189293.9219 362165.0938 320875.6563 267327.4375 536343.25 435925.7813 270245.1875 CMP-2-aminoethylphosphonate 1000631.125 1019789.313 879766.0625 1093277.125 821826.9375 776361.5625 1076171.5 1001077.563 953572.5 585333.5625 621994.6875 503893.5313 522623.0938 416886.5 684037.1875 798488.6875 703659.875 528732.75 L-Pipecolate 2 3566984.5 3289718.25 2894325.25 3299116.75 3184341 2676357 3953217.5 2934163.25 2594371 4857063.5 7013654 6591519 1408731.5 1298347.625 798659.25 2459286.75 2734935.25 2594779.5 Betaine aldehyde 639991.5625 398510.9375 340195.875 488358.4375 398693.7813 378421.75 551044.75 430195.5625 331481.0313 1053297.125 772822.625 704306.0625 901773.5625 835541.625 549611.375 842368.9375 845105.25 564279.1875 SM(d18:1/22:0) 1065174.875 559303.8125 505228.3125 661959.375 599932.1875 691745.4375 742564.75 674867.75 457565.9688 415996.5313 388937.9375 304374.4063 439079.2188 557897.3125 724618.3125 584083.0625 606519.125 324853.6875 Indole 1119419.5 870579.5625 910897.25 945651.75 853475.25 856922.3125 1135680.25 1000613.25 685766.6875 676361.9375 589082.5 670576.4375 729790.0625 688811.125 644686.1875 772657.1875 1080211.25 837634.125 4-Guanidinobutanal 118900.7734 135504.5156 121890.0156 117523.2969 115326.0938 111217.4531 125187.7109 112359.9688 96821.38281 102454.0391 144710.2813 119451.2422 106537.2578 116972.7109 119958.0469 104675.0391 120705.1719 116473.3984 5-Guanidino-2-oxopentanoate 906545.5625 814363.1875 1179747.625 809166.75 775648.6875 1065672.5 965431.125 948346.875 875518 1143808 1028599 1168108.375 1170550.875 960478.75 1175430.625 1259484.25 995477.4375 1081693.625 [PC (18:0/22:5)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphocholine 4104629.25 3287017 3236081.5 3205677 3186487 3318417.5 4644501.5 4238743.5 3745772.25 3165364.75 3835511 2686045.75 3651787.25 3526448.25 3023035.25 3074622.75 2393774.75 2845766.25 [PC (16:0/16:0)] 1-hexadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine 21510316 18477858 15074635 16361887 17602686 16345242 18595290 15816378 13643036 40859372 37614840 33078680 45908560 43644064 37049772 46877656 43019464 44054812 [PC (18:0/22:4)] 1-octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphocholine 1764206.75 1711655.375 1456066.75 1617635 1486515.625 1362295.125 2092907.125 1633256.75 1722678.625 1739060.75 2188420.5 1716204.125 2090216.25 2061764.625 2176135 1741465 1635240.125 1471749.25 N-Carbamyl-L-glutamate 274708.6875 290920.4688 260962.3906 253617.5625 243719.1875 228238.5625 362080.4375 262386.5313 288640.9688 2491376.5 2453736.5 2363990.75 2304647.75 2196447 2079487.875 2593497 2870581.75 2323936 [PE (16:0/16:0)] 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine 1257014.375 1164994.5 1018081.125 1130287 968359.375 902344.0625 1188457.75 1121178.875 939469.5625 217793.8438 263293.0625 254938.5156 300777.7813 294934.1563 256494.4844 398917.4063 282157.3438 214868.4375 Indole 2 1119419.5 870579.5625 910897.25 945651.75 853475.25 856922.3125 1135680.25 1000613.25 685766.6875 676361.9375 589082.5 670576.4375 729790.0625 688811.125 644686.1875 772657.1875 1080211.25 837634.125 N2-Succinyl-L-ornithine 250606.0625 208947.8125 180956.9375 223608.9688 179510.4531 148436.0625 192723.375 193993.3125 184607.7813 716294.6875 569191.875 552770.5 684682.0625 716426.0625 551407.6875 661585.6875 824896.8125 617111.4375 PC(18:0/P-18:1(11Z)) 1044483 0 0 0 0 898775.1875 0 0 0 3938888.25 5652483.5 5036624.5 5072933 4457646.5 4465010 5740618.5 5896890.5 4654858.5 N,N-Dimethylglycine 3056763.75 2772459.25 1937667.625 2485791.25 2107270.25 2065639.5 3081206 2338087 2096332.625 2433265.5 2413050.5 2282901.75 2486244.5 2366395 1927091.125 2667311.5 2350033.5 2542393.5 Dethiobiotin 281896 251859.9531 233128.8281 243310.9063 168436.5625 223464.2813 273461.9688 266869.3125 311773.4063 381588.3125 347600.6875 349780.9688 355506.2813 350242.4688 388227.3125 369731.375 392441.4063 371737.4688 Guanidinoacetate 736922.8125 619327.75 580496.75 636737.9375 518749.8438 412046.875 735294.8125 528525.5 523273.1875 632717.875 735439.8125 559607.625 773714.9375 824546.6875 681161.4375 840548.875 685021 579816.875 3-beta-D-Galactosyl-sn-glycerol 644952.3125 448911.25 379531.875 458162.375 386217 334435.1563 685204.875 424736.9063 305103.4688 0 0 0 0 0 0 0 0 0 Isopyridoxal 1695851.5 1155498.875 1036690.375 1276179 909604.9375 907751.625 1304870.375 1033536 830875.6875 989215.625 1189384.75 1164486.125 1077984.375 1078579.5 934781.4375 1199487.375 1282559 1089173.375 Hercynine 2 10329321 8832263 6915834.5 9701613 7520552.5 7589568 3710529.75 3396662.75 1954800.875 0 0 0 188774.6406 223853.4844 156059.0625 65332.13281 0 48775.60156 4-Imidazolone-5-propanoate 581951.0625 375492.6563 326706.5625 366634.8438 317793.2188 294151.375 546290.0625 365683.7188 364456.125 2513829.25 2420882.5 2274430.75 2277060 2404421.25 1728004.875 2470258.75 2595749.25 1932815.5 Phosphonoacetaldehyde 535868 365864.8125 323068.5 298118.6563 281012.625 346031.9688 444480.1563 431111.2813 391317.375 723302.75 861173.5625 676985.5625 951137.3125 783745.25 750945.75 958134.125 927531.8125 774621.6875 [ST (2:0)] 5alpha-cholesta-8,24-dien-3beta-ol 852153.75 632553.125 648873.5625 602408.4375 495446.2813 483138.5625 504111.125 435626.0938 359910.7188 478056.6563 461519.5938 533871.0625 597576 435274.1875 450213.5313 1100254.75 1086491.375 1117100 [FA oxo(5:1/5:0/8:0)] (1S,2S)-3-oxo-2-(2Z-pentenyl)-cyclopentaneoctanoic acid 1619925.375 1296773.125 1109115.625 1032110.063 677392.1875 1195939.75 943863.4375 723581.5 852915.8125 1120120.25 901222.6875 806902.4375 1442968.625 1292225.875 1282691.875 1682978.75 1227609.75 1625052.625 [PC (15:0)] 1-pentadecanoyl-sn-glycero-3-phosphocholine 2426544.75 2222525.25 2422823.5 1410028.75 1799389.75 1746854.75 2471986.75 2157955 2103870 1162956.75 1496741.5 1953308.5 2178788 723635.6875 2252653 1972099.75 2177863.75 3001178 12-OPDA 562168.125 517821.375 388963.0313 395452.4063 333917.2188 241981.6563 359037.9688 227441.2344 309359.125 547189.625 507725.3438 351702.625 668081.0625 621946 563550.5 544808.6875 495140.75 508273.4688 O-Acetylcarnitine 2 630892928 403551872 406893536 492821120 421096256 353101376 506462464 398279296 439705376 851019392 721562176 729560832 755235904 958885120 625975616 1012542464 861581056 758101888 PS(18:0/18:1(9Z)) 5773628 4837878.5 4905182.5 2525556.25 2734138.75 2223541.5 1917627.625 1765253 1782612.75 2102736.75 2105359 2535525.25 3465669.25 3522358.75 3536082 4908746 5769041 4989471.5 3-Hydroxy-L-kynurenine 109564.7188 63018.50391 0 0 80304.125 0 131071.2188 77323.42969 0 138037.8125 237421.5938 111491.9141 315228.0313 326711.0625 272222.7813 602798.4375 455114.875 380696.0938 [ST (3:0)] cholest-5Z,7Z,24-trien-3beta-ol 1707090.125 1508550 1213326.625 789299.0625 671647.75 525000.8125 467442.125 548710.75 424447.125 685315 835288.25 707472.1875 917184.25 714079.6875 556301.4375 1589340.5 1586330 1110080.875 Indole-3-acetamide 2434718 1708606.125 1774202.75 598626.125 513666.5 758128.6875 1173898.375 0 1350806.625 0 0 0 5801614.5 4570205 6470748 2525146 1949826.125 1305876.125 Carnosine 80674.48438 62779.67188 43658.26172 0 0 0 51046.50781 53456.88672 42650.03516 1952477.25 1759734.25 1663656.375 2204500.75 1836926.875 1535568.75 1991420.5 2112491.5 1795042 2,3,4,5-Tetrahydrodipicolinate 0 0 0 0 0 0 0 0 0 93374.46875 161388.3281 145375.3281 217832.75 302616.4375 220096.0313 253642.2344 240175.7188 223242.1875 N-Acetyl-aspartyl-glutamate 2 337346.9375 287520.9688 195427.2344 307781.4688 244233.5781 222640.4063 268888.9688 202445.25 204702.8906 239519.9688 243824.1406 145871.125 0 0 0 373328.0625 291085.5313 237696.6094 CDP-ethanolamine 0 0 0 0 0 0 0 0 0 486588.9063 463131.8438 422452.7188 449619.5313 444802.1563 427774.3438 547593.75 521343.2188 481088.4063 CDP-ribitol 0 0 0 0 0 0 0 0 0 342724.5938 298771.3438 273409.0938 333852.4688 380028.25 258848.6875 467746.9375 349452.9063 297321.8438 [SP] Sphinganine-1-phosphate 0 0 0 0 0 0 0 0 0 1616091.25 2151752.75 2164470.5 2108580.75 1884610.375 2724005 1805525.625 1930709.25 2793196 N6-Acetyl-N6-hydroxy-L-lysine 2 704644.0625 542597.9375 499846.5 551454.625 505417.8125 474931.25 3146791.5 1944615 1176957.625 3059465.25 4291433 2587225.25 2135550.75 1635090.375 1730299.375 3273316.75 6910128 5829986.5 (S)-Norcoclaurine 0 0 0 0 0 0 0 0 0 953593.375 788012.4375 570433.4375 495354 457938.1563 450027.375 712438.4375 998203.6875 861687.9375 [SP] Sphing-4-enine-1-phosphate 0 0 0 0 0 0 0 0 0 9849804 11619638 12227754 9694626 8523892 11564675 8780729 9822697 13895529 Dihydroneopterin phosphate 0 0 0 0 0 0 0 0 0 118612.2188 132148.25 108422.5078 214761.9688 131482.6875 161813.7813 400240.5313 259032.9531 326899.25 N6-Hydroxy-L-lysine 0 0 0 0 0 0 0 0 0 0 0 75581.4375 48938.45703 52298.13672 65076.80859 66737.82813 72239.58594 63826.67578 Diacetylhydrazine 3556739.5 4505562.5 5201648 3335699.75 5229277 5565586 1929855.5 2074513.625 2582929 391699.6563 455992.2188 875306.5625 8436452 12120618 13584177 2991318.75 3139192.25 5605171 2-Phenyl-1,3-propanediol monocarbamate 275531.4063 189431.3125 235502.3125 249343.3438 158442.2813 176252.8281 694641.9375 454138.9063 433827.625 647508.6875 661329.1875 741837.5625 812112.75 600405.5625 705747.0625 600288.8125 1103363.625 1032883.188 Anthranilate 2834660 2264845 1741191.5 2051535.5 1865689.5 1653259.25 2149415.5 1639000.25 1744104.25 3576120.5 3630875.5 2951213.5 3317222.75 3335972.25 2631168 3882417.75 3728060.5 3346807.75 10-Hydroxycarbazepine 364753.1875 353284.7188 388648.5938 238794.4219 150546.8906 163317.1406 526511.8125 403965.8438 406101.5 459724.2188 567493.875 484262.75 0 0 175903.25 346692.0313 144663.4219 148698.2188 1-Nitronaphthalene 2481158.5 2396286.75 4046495.25 1035765.188 1172439.125 1482688.75 1733496.875 1450955.5 1590351.25 210589.5781 348605.25 271087.6563 9438214 8290168 10467571 2053952 1935076.625 2583046 Leu-Asn-Ser 0 0 0 0 315229.75 151557.5938 0 114129.8281 0 0 0 0 0 0 0 0 438256.8438 380579.2813 3-(ADP)-2-phosphoglycerate 0 0 0 87700.04688 0 60689.0625 0 0 0 0 0 0 433043.0625 455472.6875 363993.9688 250301.9844 245210.2188 197394.4844 Asn-Tyr 0 0 0 134215.4375 0 0 0 0 0 0 0 0 0 147462.3125 0 0 0 0 Tazettine 0 220760.25 0 1781978.375 2036904.625 1866026.125 799421.625 895212.125 590477 1427664.375 1749299.5 1698787.875 0 0 0 2474588 2419639.75 2218575.5 N-stearoyl histidine 0 0 0 0 69602.14844 0 0 0 0 212385.5938 163681.5156 179563.5625 459531.1563 459638.9375 575883.875 215634.1563 421174.8125 456283.1563 Fructoselysine 6-phosphate 0 0 0 0 0 55310.89063 0 0 0 369546.2188 389830.4063 357841.9063 425512.5313 335153.7813 350176.9688 428433.7188 498926.9063 421651.3125 Lys-Asn-Gly 0 0 0 0 0 46309.56641 68010.19531 0 41700.83594 505061.1875 503000.3438 534543.375 485847.3438 518619.3438 386254.8438 492795.75 450740.5 317665.2188 [PC (19:3)] 1-(10Z,13Z,16Z-nonadecatrienoyl)-sn-glycero-3-phosphocholine 0 0 194807.6094 416284.25 0 671529.25 0 0 0 4668883.5 4953561.5 5475382.5 12666922 10887354 11004742 6884158.5 6778477 6531950 Alatanin 2 0 268054.8125 280022.2813 808430.6875 868501.0625 840474.1875 294880.2813 0 371346.2188 0 338787.2813 285034.7813 639075.9375 695785.125 639623.25 149153.0938 208455.0938 223254.375 3-Butylidene-7-hydroxyphthalide 906556.8125 731335.375 1041685.75 3634350.5 3215379.5 3042847.5 1095621.25 942986.6875 1105952.5 967732.875 394713.25 634231.25 3756845.5 3043803.25 3398178.5 1033462.75 873001.3125 998371.3125 Erythrulose 1-phosphate 0 139348.3594 0 155949.5625 137213.4531 125592.4531 365668.3125 154402.1875 191496.5156 414172.1875 381044.1875 381483.6563 633428 619514.9375 592221.625 1102007.625 865602.6875 818770.3125 ZAPA 0 75007.03125 130051.6172 183569.9688 200198.1094 162168.5781 260274.6094 207596.1406 158983.4531 328649.8438 360425.0938 368923.8438 330089.0938 227639.5156 240552.2031 410844.4063 452517.1875 456099.125 p-aminobenzoyl glutamate 116597.9922 92535.21875 0 140938.3438 109565.4375 181006.1875 0 0 0 108650.9375 82967.70313 85676.00781 301309.1563 314011.9063 220474.2813 302352.0938 240849.6563 201188.6875 alpha-Methylstyrene 280404.8438 319203 313975.25 627980.625 526197.8125 550838.8125 723909.5625 588630.875 752136.1875 792271.875 788487.125 866699.375 347459.1875 336101.0938 328880.875 606290.875 305184.75 270461.0625 Codonopsine 0 0 232914.4375 111554.2656 86306.09375 199097.2344 116592.6172 97036.84375 0 92166.67969 229708.1719 0 0 73273.3125 0 152827.4219 94496.05469 177748.0625 Asn-Asp 52389.29297 0 0 0 39940.54688 44303.59375 0 51660.875 0 253776.3594 232221.4531 220416.3281 195610.875 194157.6719 195444.0156 260847.5625 240815.4688 164093.125 3-methyl-1-heptene 650643.6875 832566.125 530781.9375 1070325.875 995361.5 1129726.75 525858.25 572751.875 476909.375 816667.6875 617634.625 654350.6875 1169815.875 1070979.75 909190.6875 660546 643833.5625 490600.5625 Boc-Asn 0 92955.88281 0 0 76300.92969 67701.10938 0 0 81897.09375 219891.75 240341.1875 280735.0625 393971.625 432276.3438 454688.5938 404795.7813 512300.4063 420848.0938 LysoPE(0:0/22:5(4Z,7Z,10Z,13Z,16Z)) 5106307 4201815.5 5279699.5 7503160.5 6688132.5 7605661 6714339 5434535.5 6617548 6436935.5 6353275.5 6751536 13147443 12556687 13307735 7171121.5 8667943 7840569 [FA (8:2)] 2,4-octadienal 492284.375 544578.125 510027.0313 746242 779575.4375 754630.4375 1072779 912956.6875 823833.625 1123216.5 764143.3125 892581.875 631605.25 767028.3125 731546.0625 836269.875 723272.125 695760.4375 Val-Asn-Asp 648096.5 462307.6563 512153.0938 909341.4375 762386 594246.625 712527.5625 680568.5625 395205.75 1160443.125 982763.9375 759843.875 1319617.875 1178234 968108.875 1110666.75 1183309.75 1088563.25 DMNT 1260336.75 1398335.5 1051513.75 2107218.75 1685139.375 1368766.5 2226729.5 2266757.5 1979544 2528596.25 2567691.25 2615606.25 1454648.875 1360632.75 1822963.5 1774851.375 1410991.75 1554481 LysoPE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 4433416 3353739.5 3628570 5633777.5 4721600 5374753 5356351 5147197 5428030 5065553 5021891 5514689 11017799 9747526 10010661 5383985.5 5686853 5541544 Ala-Asn-Gly 105772.9375 162885.7344 80427.63281 149340.2656 163380.8438 137989.1563 0 0 0 67562.57813 87056.46094 80083.85938 167632.8438 197455.0313 81984.82813 117117.1797 274813.3125 227489.1406 Perillyl alcohol 5941052.5 5172679.5 5097840.5 7507573.5 7192573 6114261 10148354 9769594 8807200 11173594 13017060 10715715 5954301 6483406 6515696 6811563 6798100 6541039.5 Ala-Asp-Gly 2 473134.9688 610588.1875 581001.6875 731926.3125 674477.125 717374.4375 558154.75 667927.75 519896.8125 552061.1875 714647.75 549604.25 360354.9688 368057.6875 407023.0938 577468.0625 700871.6875 576228.9375 1,2,4-Trimethylbenzene 1454584.375 1101517.375 1270357.125 1629322.25 1784362.875 1446819.875 2324615.75 2414444.25 2440065.25 2473803 2304254.5 2100891.5 1734070.125 1724752.75 1637771.125 1531330.5 1609112.5 1387427.25 metabolite 2 243569.2188 192779.75 195354.9844 217224 298143.75 286392.2813 365735.0625 246843.4375 211571.0156 216320.4375 188407.7031 201134.5313 427203.6875 372057.8438 372682.9375 242357.375 243331.1563 265127.6563 [FA (14:2)] 5,8-tetradecadienal 16307180 14152901 11815758 18938590 16825536 17502766 27212164 27745000 22435088 29956110 27976132 27724312 15837961 14113066 12801135 17624222 17139220 14919724 PS(O-18:0/22:4(7Z,10Z,13Z,16Z)) 1374202.875 1066920.75 1207489.125 1664089 1397796.25 1489516.75 958366.0625 939059 1065784 2029425.375 2341686.25 2503453.5 2934005.75 2920013 3080844 2958284 2870962.25 2532891 Urethane 2 0 0 95464.96094 0 102422.2344 79595.39844 0 78013.79688 76883.59375 814914.8125 536326 1243355.75 142883.5938 164289.9688 166655.0469 320996.1875 280027.7813 585772.75 3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene 20093094 16643798 15242626 22006222 19918804 20075082 33804928 30184682 28741372 32643026 34083140 32035510 23150126 21072148 22988892 20057498 18171142 17255124 Ile-Met-Met-Thr 906154.0625 531150.8125 493905.375 1003104.938 659505.8125 608352.3125 942665.375 694421.25 643017.375 0 0 0 835450 770429.8125 781883.375 604353.5 908680.25 777057.0625 N-palmitoyl phenylalanine 613032.5 465877.4375 546049.5625 622078.875 578183.9375 645927.1875 645089.8125 491803.4375 596381.9375 654791.1875 573829.5 623057.125 269169.8438 326247.1875 252852.2344 758490.75 790483.8125 728333.0625 SM(d16:1/18:1) 9579408 7269360 5728362.5 10481886 5791425.5 9154719 8756600 8910318 8621806 8094272 8912536 4055993 7795125.5 6988362.5 5934239.5 7377955.5 6295354.5 8382129 methiin 1699794.75 1730207.75 1413769 2078399.5 2191387.5 1161721 1838031.625 1405550.875 1565505.375 2275191.75 3314723 2251538.5 2282598.75 2046994 2043541.75 2403670.5 2859312.75 2604409.75 Ac-Tyr-OEt 385804.75 436367 469765.9063 359081.6563 413847.5938 637936.5 486217.875 486383.9375 491466.1875 374276.125 411124.7813 459661.8438 765763.25 709966.4375 741751.25 523800.6875 554477.0625 502826.0313 PS(38:5) 6341794 4947513.5 5235610.5 6235615 5953969.5 5744812.5 6416756 6462144.5 6136869.5 6834255 7172346.5 7093839.5 7750117.5 6535651.5 6310101 5743984 5794711.5 5399552.5 Arg-Asp-Asp-Gly 307351.4063 376357.1563 271670.5 393876.75 368094.6875 268198.4688 330675.125 445767.5625 327342.8125 1806825.375 2099194 1605632.25 1487563.625 1674728.625 1445968.25 2003770.625 2530957.75 2023750.875 [PC (16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 4418377 3971706.5 4041144.25 4748903.5 3415705.25 4818307.5 4853808.5 4748535.5 3821384.5 4564988 4266111.5 3358319.5 5389763 5470497.5 5125735 4601493.5 4773874 5122295 metabolite 3 263579.3125 187993.0625 209147.9219 242056.0469 254143.5313 193309.6875 967985.625 951697.9375 1129841.625 447972.9688 468988.5625 378243.9063 695502.5 480641.375 493056.9688 1480128.875 1333866.25 1472998.125 Thr-Ala-Asp 1543892.625 1377253.125 971716.25 1562695.375 1173801.25 1315266.625 1345077.375 1048124.625 1294491.625 402680.6563 306347.1563 299399.9063 418638.125 433524.375 583569.3125 405333.9063 346052.375 275177.5313 SM(d18:1/14:0) 7269459.5 5382011 3941031.75 6416619.5 4330445 6425159 7288841.5 6895400.5 6177678.5 5020861 4992782.5 2673900.25 5034675.5 4716031 3663426 5295137.5 3782974.75 4966901 Fructoselysine 2 1604768.25 1443401.625 949398.4375 1727206.25 1470482 935945.4375 1913795 2166238.75 847388.9375 75783.91406 114046.2344 78860.23438 1545513.875 1345510.75 814480.1875 1196165.625 1273572 877451.8125 Leu-Leu-Pro 915699.5625 688324.5 678322.25 1135263.625 603310.5625 620057.3125 713484.9375 671948 652718.8125 775509.875 719854.9375 658533.5 769920.4375 652973.875 674101.9375 872505 777653.0625 596949.5 SM(d16:1/22:1) 739592.1875 697161.0625 627485.375 820354.8125 526070.9375 780804.8125 678389 457639.1563 591537.625 730600.5 470168.9375 216735.5313 426046.1875 435096.4688 459144.5625 789874.1875 530722.25 630111.125 Trp-Trp-Tyr-Tyr 6663522 3340528.5 3001275.5 6003319.5 3804062.25 3429062.5 7377679.5 3249737.5 2261417.25 11153520 12872818 9376602 13298178 12753502 13479611 11576110 21841006 20872536 [FA (6:0)] O-hexanoyl-R-carnitine 873199.5625 1110444.375 745369.125 924106.375 888419.8125 964420.3125 1056516.75 686251.75 927011.3125 3245920.25 2541808.5 2552797.5 3563741 2763255.25 2605543.25 3080438.25 2483980.5 2094393 4-8dimethylnonanoylcarnitine 639720.375 682601.5625 645463.0625 600669.1875 726100.25 662723.75 844837.75 450373.125 547283.5625 416228.0938 456748.3125 437753.4375 741097.3125 294645.5938 309180.7188 799583 783725.75 672594.875 PS(40:4) 5116726 4589189.5 4293998.5 5297148 4680129.5 4153417 6116811.5 5649084 4748713.5 3944293.5 4482208.5 3709499.25 4600790.5 4282748 3718002.75 4024163.75 3708259 3289174.25 Ricinine 334512.4688 230963.125 231116.5625 296622.0625 253922.9844 252125.0625 276316.4375 232752.2813 235266.6094 122279.3516 211816.9688 188742.125 257855.3594 90005.39844 121178.9453 239203.3438 252462.0469 232204.7031 Glu-Val 662712.0625 546167.75 535748 527693.25 604408.0625 611751.3125 649924.625 428960.875 488466.6875 1218927.75 1259400.375 926060.3125 1012958.188 999211.8125 1052944.25 853259.875 984734.875 1093128.25 LysoPE(0:0/18:2(9Z,12Z)) 1386680.5 1131700.75 1116697.5 1354775.125 1089888.5 1184919.5 874416.25 1060978.875 1011911.75 983871.3125 1343840.5 1140965 2758069.5 2856995.5 2567353.5 2150864 1784070.875 1915120.25 Furfural 476430.5938 377891.875 332294.125 404544.2188 396774.0313 370332.4375 672474.875 705309.5625 526663.1875 427077.5938 364519.75 355355.5313 536844.75 444074.375 401134.9375 634931.8125 464212.75 373727.875 [PE (18:0)] 1-octadecanoyl-sn-glycero-3-phosphoethanolamine 1854766.625 1692573.75 1436945.125 1835760.375 1233709.625 1837619.75 1815159.625 1576372.25 1444513 1866350.25 1543376.375 1280072.625 2279912.25 2704955 1952803.875 2142969.75 2044052.125 2509554.5 nitrocyclohexane 300322.8438 259650.7813 233997.5 291530.4375 224155.4219 265137.4375 319823.0625 431015.1875 313502.8438 362692.2188 335404.5938 403429 331420.5313 275451.8438 332745.3125 370163.0313 418987.75 414934.8125 Linoelaidylcarnitine 32679842 31611122 32354424 35056172 30187858 29126990 38273296 32940310 34358372 4929615.5 4282242.5 4339172.5 3537572.25 3878228.25 3217393.75 3523970.25 2989709.25 2824578.25 PS(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z)) 1426475.125 0 1042605.813 1273082.25 0 1127227.5 961555.625 0 0 1440026.625 1504648.375 1810974.25 3159612 3245594.75 3142776.75 1806854.5 1719805.75 1936400 Asp-Gly-Arg 388414.9688 398764.5938 439655 372480.5313 412318.8438 402830.375 358173.7813 370226.4375 388611.0313 267731.4063 189682.4375 154147.7969 261688.5156 224086.2344 182603.4375 202040.5938 231596.3906 149654.6719 Diacetylmonoxime 157020.4531 145696.4063 152005.7813 149678.8438 145363.1875 142733.2656 209797.5625 181778.9844 188855.3281 185078.875 247529.6094 272555.1875 131022.1328 184449.2344 148277.1719 316638.625 363428.8125 450365.5313 2-Aminobutan-4-olide 120028.8281 164030.1875 172782.1719 109201.3203 158074.4063 171163.4375 229284.9375 208094.6875 169421.4844 306031.1563 308190.5 319713.4375 242664.7031 298830.625 284560.9375 328226.125 540796.375 544431.875 Gentianaine 57747.63672 43963.10547 38819.28125 52657.28125 34211.60547 47268.88672 70121.14844 57785.03516 98815.27344 134677.9063 142313.8281 151364.5469 49150.07813 46026.25781 67805.84375 210194.4531 199763.5938 197155.8438 SM(d18:1/17:0) 258839.9688 239439.4688 192669.5469 261703.6719 202134.375 193813.6719 380070.3125 141252.5313 109500.5547 0 123015.3359 66166.39063 137080.3125 0 94776.03125 158323.6719 158880.7031 138970.2344 Val-Ser 776817 618529.5 565449.75 767557.8125 621283.1875 470450.2813 1505495.25 1281583.875 1057738.875 2308390.75 2358777.75 2038487.5 371530.75 310760.7188 283309.8438 3228153 3119893.75 2363935.5 Glu-Pro 505355.9063 474863.625 319749.5625 479968 391312.9688 356092.8438 477372.9063 364127.6875 398181.3125 2265682.25 2344037.75 1760533.125 2096688.875 1885943.125 1650228.5 2571502 2445619.75 1807651.75 Ala-Ser-Ser 528998.5 424673.6875 330349.75 425542.8438 439446.3125 338468.9375 506311.6563 430739.2813 394837.8125 0 0 0 0 0 0 0 0 0 PS(O-16:0/22:2(13Z,16Z)) 3062814 2498742.25 3053521.5 2699406.25 3247663.75 2088364.75 1580371.125 1516132.375 1645707.875 1098779.125 986142.375 1413221.25 3205095.25 3544352.25 2669600.5 1516351.625 1698651.25 1879532.625 [PC (18:1)] 1-(11Z-octadecenyl)-sn-glycero-3-phosphocholine 2174539.5 2012586.125 1585644.25 1853220.25 1715998.625 1743274.25 2003109.875 2042487.75 2033333.25 2202509.5 2154916.75 1897942.625 2075567.75 1956716.375 1949091.25 2252162.75 2167859.25 1951283.5 Heptadecanoylcarnitine 1447784.875 1394522 1463041.25 1707297.125 967127.375 1267385 1452623.875 1374734 1532779.75 200256.9531 272925.2188 496365.25 560714.1875 0 444436.8125 525702.8125 329744.4688 339835.3438 DL-2-Aminooctanoicacid 83428456 69861400 68276136 75039208 58667380 69050872 82185968 75099224 66865696 5959856 6502106.5 5749729 6602234 5545924 4778479 6170994 6549530 5163360 N-stearoyl tyrosine 3851344 3585888.25 3287133.25 3423943.5 3081320 3222875.5 4496868.5 4034608 4656722 0 204257.125 160556.4844 0 0 193198.0625 0 0 0 Lichenin 443081.6563 320726.8438 339632.5938 347737.3438 270797.0938 378321.4375 443852.125 364802.25 385274.4063 301312.5625 468828.7188 233599.0156 308287.1875 267926.4688 242703.3438 429948.4063 632579.25 381682.9063 Lysergic acid 228322.0625 214733.7188 184216.2031 211090.1406 163989.4063 189899.0625 231324.8594 176249.1094 170773.9844 201784.7969 216934.375 136791.7656 67271.14844 103795.5313 112539.7578 78178.60938 56028.22656 54642.27344 trans-Hexadec-2-enoylcarnitine 4109539.25 3742916.75 3592515 3787358.75 3377241.5 3143536.25 4108532 3927145 3959679 1280563.5 1098010.375 1272192 1053072.625 877111.875 1057715 1036674.813 939355.4375 809892.1875 Picolinamide 10782634 10544571 8963314 8764939 10035073 8440451 9688508 8353607 9349494 21854504 21773442 18794472 21878888 21751506 21225908 24364640 27887156 21330238 Asp-Gly-Arg 2 388414.9688 398764.5938 439655 372480.5313 412318.8438 402830.375 358173.7813 370226.4375 388611.0313 267731.4063 189682.4375 154147.7969 261688.5156 224086.2344 182603.4375 202040.5938 231596.3906 149654.6719 CMP-N-trimethyl-2-aminoethylphosphonate 10967669 8468002 7755659 9268751 7296142 7764220 10893593 9132917 7435672 1967318.75 1563497.5 1448354.375 2068172.875 1638727.5 1640611.5 2230777.5 1957489.25 1483207.875 Fasoracetam 648830.375 544296.5625 523120.0938 525240.375 450695.75 546120.25 732018.25 547831.875 581885.375 502680.1875 506993.6563 591514.125 478079.8438 288732.125 364115.0625 640957.8125 571984.4375 463176.9063 Glu-Asp 93423.54688 85419.80469 72304.14063 71130.46875 76919.61719 74606.92969 98071.89063 131429.0313 68008.78906 3826821.5 3676705.75 2508293.25 3968771.5 4239110 2845302.75 4907948 4618731.5 3204263.25 L-glycyl-L-hydroxyproline 88178.3125 179525.8594 241616.7188 80117.39063 153703.1719 217122.9375 96762.67969 150522.2656 168255.375 253035.3281 281802.7813 244455.9219 175576.9688 152162.3906 177125.7656 155865.3125 187969.0156 176065.1563 Leu-Lys-Asp 2493754.75 2259165.75 2320631.5 2294832.75 1941003.625 1975751.375 2458269.5 2283226.5 2379996.25 399591.25 247086.25 304824.8438 327675.2813 321585.6563 479068.4688 393029.2188 205419.2031 385278.4375 Asp-Cys-Gln 682307 561185.875 449446.375 534019.625 487139.5313 463794.375 706366.9375 531245.1875 440040.6563 567003.375 461635.9375 332808 719459.75 582076.1875 637171 670593.0625 526212.5 493843.5313 nornorcapsaicin 2176052 1504438.625 1837016 1526596.625 1626281.125 1660643.75 1230527.75 1003390.313 1009453.688 774378.375 869684.3125 864521 719381.875 707809.6875 839919.1875 2191536.25 2069009.875 1965700.125 N-Benzyloxycarbonylglycine 1488504.875 1470759.625 2057054.375 1332352.375 1503951.75 1518566.125 815375 552256.4375 874084.875 1073965.125 1060067.125 1304835.5 1347030.25 1596819.75 2102678.75 997912.75 1156403.375 1537157.75 N1,N8-diacetylspermidine 179078.9688 121364.7109 223831.4844 154117.7188 129414.0938 169072.8125 75816.57031 100247.6094 120828.3672 833682.5 760798.0625 971009.0625 1098128.25 940996.4375 1021185.125 1221019.125 1278240.5 1135985 Tenuazonic acid 216659.3438 152547.2813 159216.5938 164669.1875 148228.375 141070.4531 270793.875 197296.3906 137556.7344 225410.8906 158342.1094 148868.25 856728.125 671154.0625 754199.5 374642.1875 203675.5156 223663.0469 [PE (18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine 3481252 4287258 3526804.75 2655827.5 3946491.25 3092835.5 1871113.75 3110174 2724548 5206647.5 4642534 4553851 11675803 7814011 11197273 6543947 7213103 8902202 Gyromitrin 421365.5313 302879.25 286263.125 408455.75 303738.9688 155044.1719 460619.375 291671.4063 268662.3125 375567.6563 184094.9531 193807.8594 265786.3125 210912.6094 135550.3438 178487.8438 183540.8125 172831.3594 Stearoylcarnitine 18157422 14661512 14101017 14608486 12424316 13060029 18351226 15677814 16326949 1601430.125 1743389.875 1795565.625 1878715.625 1838219 1496644 1801875.5 1735928.875 1416086.875 N-Ethylmaleimide 2 1084521.625 1185328.75 863025 903811.4375 872399.9375 879234.5 1135232 993467.75 764945.75 1572384.5 1741035.25 1141163.5 1456003.625 1416802.875 1025877.563 1538777.5 1861656.5 1466532 1(2H)-Isoquinolinone 1256700.5 1089961.875 972862.0625 1174762.25 862602.375 769384.5625 1216341.75 928914.4375 708893.125 816886.375 913421.0625 712839.6875 868499.375 608991.625 669775.375 663124.9375 1285407.375 915518.3125 5-Methoxytryptophol 166184.6406 142763.4844 179348.1719 137124.1719 146054.9063 129665.4688 165237.0469 142512.125 150261.2969 285566.6875 234264 240300.9375 121055.0938 136207.5938 131822.25 251729.4844 393190.4063 288960.5 Met-Ala-Gly 1362892 1252073.875 1207796.125 1120451 1191321.5 873629.125 2099085.25 1765990.5 1627372.75 0 0 0 0 0 0 0 0 0 [FA (5:2)] 2,4-pentadienoic acid 374863.7188 316410.8438 196293.1406 312107.0625 227857.3594 197949.4219 331034.4063 280829.25 221056.8281 0 0 0 0 0 0 0 0 0 mildronate 521280.875 567835.3125 594135.6875 437674.3125 465589.25 493123.4063 641184.5 659521 537960.4375 3094592.25 2911383.25 3124013.5 2170714.5 1960789 2138704.75 2850145.5 2645917.25 2483172.25 Met-Met-Met 490732.8125 321365.9063 226110.2188 312511.25 291721.2813 256880.0156 513262.5625 362988.1875 367551.8125 1182009.5 1144969.25 929550.9375 143919.5469 206800.3906 95314.20313 646900.25 563553.75 525501.75 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 2 508153.5313 447093.6875 300903.4375 373605.7813 359879.2813 307181.5938 501671.1875 297890.4063 230389.375 443114.8125 434105.1875 357929.3125 456188 382259.5 286318.5313 390330.0938 604048.875 463973.0625 Isoquinoline 314604.0625 240434.0156 272767.8125 280621.4688 214062.4688 188751.6406 294795.9063 209839.9531 232243.0938 0 0 0 0 0 0 0 0 0 allopurinol 1181304 1208075.875 1883665.25 1103513.75 800443.9375 1534325 860512 997395 1690928.125 1978444.625 1558321.25 2102061.5 1739728.875 1767541.25 2230486.75 1903321.75 1611186.875 2132230.5 Verticine 814185.5625 727565.125 908950.3125 643515.4375 609446.9375 710380.8125 1038581.125 804077.0625 767598.3125 862540.625 823347.25 980925.5 492513.625 403708.7813 348994.1563 954634.125 1102261.5 1010591.875 L-Homocitrulline 2 548109.75 540885.6875 316710.8438 483162.5313 378913.2813 365873.4688 427383.7188 364855.2813 388235.0938 0 0 0 0 0 0 0 0 0 Asn-Asn-Pro-His 489856.5938 377525.3438 244623.25 346483.7188 285123.3438 249395.5781 429435.6875 397515.125 265441.4375 0 0 0 525905.625 476450.7188 369200.7813 282793 234698.8438 184495.8125 N-hydroxyvaline 1257726.75 1039514.125 1659737.5 478758.8438 1130063.75 1457916.875 498998.7813 1244462 1450452.5 1793718.875 2275954.25 2647426.75 2999965.75 3810065 3961477.5 2666336.75 3604335.75 4220718 Phe-Trp 5634690 1847453.25 3432530.25 4077166.25 1553595.875 2804954.5 6615316 1961601.375 2354737.75 9215939 9032429 10835275 4665030.5 3890666 4856976.5 7736904 12591606 12990038 PS(O-18:0/20:3(8Z,11Z,14Z)) 3734794.25 3274546 2765449.75 2766958 2470477 2256754.5 1706795.625 1781896.5 1845947.375 2228072.25 2469217.75 2431855.5 5422902.5 4571327.5 4665072 3610332.75 3574916.75 2781317.75 Indoleacrylicacid 9378777 8652207 7691827.5 7291416.5 6712246.5 5432175 7870523 6367883 5916800 529068.125 492102.125 356278.3125 562096.8125 432939.6875 397922.5625 465638.6563 450220.2813 519315.0313 Met-Thr-Asp 1064662.375 769428.125 744808.9375 705549.125 596401.8125 636028.6875 971616.9375 844895.9375 786493.9375 2361300.5 2445731.5 2109688.75 2850309 2518886.25 2300115.25 2874690.75 2616874.25 2252599.5 Behenoylglycine 1289753 1088248.75 836174.75 791660.5625 814071 779096.8125 933184.4375 970400.75 939454.1875 1586436.625 1269015.875 1280736.5 614463.9375 650730.25 703333.0625 2010748.25 1636350.25 1762590.25 Costunolide 520537.2188 525909.4375 523121.7188 410415.7188 290325.0625 450801.3438 345826.25 193499.125 125236.6484 207029.3438 192662.6719 383635.5625 576930.3125 443890.5938 386232.8438 413438.8125 469457.25 515727.9063 1-5-diazabicyclononane 2 221868.0156 147211.1875 196853.2969 1128529.375 1081522.25 993609.8125 180621.7344 121393.0938 165638.2969 84360.57031 170286.8125 166333.9375 167387.5781 161987.7813 174643.3906 214138.4375 175983.3281 176326.4063 Butenylcarnitine 198083.4375 190069.2344 195470.2969 211986.3125 98041.23438 115873.1172 218161.4688 163483.9844 96053.94531 102681.7891 144216.4219 94384.11719 178986.3438 115963.6953 99902.92969 189702.25 207322.5 230995.6719 N5-(L-1-Carboxyethyl)-L-ornithine 439378.4688 403009.375 383791.2813 316297.5313 246825.3906 284394.3125 314984.75 321583.0313 298706.0938 206713.2656 222501.9844 245431.0313 231235.9844 197575.6875 194680.7031 388310.7813 372723.1875 309061.6875 3-Methyleneoxindole 3224895.25 3497379.5 3761058.75 2213989.25 2394333.5 2396072.25 2390361 2636965.5 3390227.25 2553123.25 2282306.25 2424859.75 11256619 11811533 13529513 3413770.5 2876437 3008783.25 Cys-Lys-Met-Gln 554505.3125 470249.1563 327948.6875 402848.75 268195.0625 227157.6563 503921.1563 393037.625 301254.2813 0 0 0 561840.3125 473796.6563 340227.1563 296902.0625 326176.0938 198436.4219 Lys-Trp-Asn 230046 204761.9063 219769.1875 221563.1563 98520.83594 102504.0703 263982.25 158130.75 161905.0938 607837.5 657381.375 488156.0625 884331.5625 783958.625 543283.5625 770684.4375 881976.125 709991.0625 Phe-Pro 924823.9375 700383.125 631003.8125 603249.6875 430704.2188 412550.5938 944478.5625 811394.625 692587.9375 79585.47656 101810.2422 0 0 0 0 0 78841.25 67879.19531 PS(38:2) 2743966.5 1967586.75 1621628.125 1610644.25 1070277.375 1254508.75 1398952.625 801684.75 1002721.375 1139329.25 1777715.25 1812126.25 2233461.75 1942312.5 2117997.5 3034905 3258789.5 2709768.75 Asn-Asn-Asn 470817.125 315546.375 219858.7031 237499.9063 297697.6563 78577.01563 503118.125 267854.7188 191223.4219 128650.3828 101416.7656 0 105507.7734 177626.5781 171966.5 0 400386.0938 391108.9375 5,8,13,13a-Tetrahydrocolumbamine 1051407.125 624394.0625 533854.8125 593882.5625 435541.75 304856.8438 1055411.875 532679.25 386744.0313 761119.1875 541251.625 410418 528956.125 379531.9688 588045.9375 551854.6875 995116.5625 721960.3125 PS(22:1(11Z)/0:0) 1880430.25 1614454 1805061.875 1094234.125 890634.875 1082136.75 1125189.75 901277.5 899034.0625 847388.8125 845349.9375 951180.6875 2384418.75 1915501.75 1497592.75 2579849.75 2238961.25 2073473.875 d1-piperidine-dicarboxylate 482828.875 350704.7188 329523.6563 311790.7813 183249.875 129846.9531 344861.5938 228288.7969 127192.0547 339451.0625 356945 310417.7188 408729.625 462242.9063 432577.5938 425817.5 661758.1875 665432.5625 Valeroidine 106097.7734 83013.4375 81432.32813 89626.90625 0 51750.625 0 107569.25 46415.59375 134053.2969 174318.4531 153835.6563 306080.25 287311.375 347177.8125 158718.0469 175037.625 337750.0625 PC(16:0/5:0(COOH)) 3375787 2734519.5 2837137.5 1765679 1306733 1548087.5 2459526.75 2405651.75 2162423 3470161.75 3247755.25 2589499.75 1813054.25 1760278.25 2157971.5 7243658.5 6090834.5 6341109.5 PC(16:0/5:0(CHO)) 4962171 5006603.5 5492280 2789235.5 2371120 2680918.25 2969846.25 2403251 2677178 5754356.5 5797957.5 5961494 11305771 9500577 9087076 15210630 14571453 12282615 [Fv] Ovalitenin A 3686437.25 3393709.75 2903628.75 1602966.875 1600332.5 1793973.375 3685678.5 2903422 3244110.5 4666158.5 3457179.25 3363093.75 914245.1875 933717.9375 732011.25 3194646.5 3372726.5 3072984.75 metabolite 4 0 0 125154.5156 0 0 53319.71484 0 0 60812.94141 0 0 75835.34375 0 0 56330.6875 0 0 46484.02734 [FA methyl,hydroxy,ethyl,dimethyl(22:4)] N-(2R-methyl-3-hydroxy-ethyl)-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine 166811.0469 187250.4531 133817.1875 85814.25781 63236.96094 51713.86328 109254.0938 0 0 0 65368.29688 0 432527.3125 297152.7813 287410.0625 208316.2813 221552.6875 281194.9375 Glabranin 1577574.875 1308556.625 1427363.25 753236.75 449275.3125 324834.2813 1699201.75 1506415.625 1799552.875 1528356.625 1879304 1589341.5 0 0 0 1602677.375 1566454.625 1469984.875 Ala-Asp-Cys-Gly 179052.9531 316621.7813 135156.4688 0 138087.875 0 146969.625 129049.1172 268377.375 208362.5938 219239.9219 196881.2188 0 0 0 244909.3281 231349.3906 223945.3906 Asp-Arg 91728.08594 141311.9375 117432.4297 0 0 50342.57031 0 68027.32813 0 1198327.375 1705346.125 1261171.125 946888.5 1113553.625 984724.5 963448.3125 1124629 1109719.75 (-)-jasmonoyl-L-isoleucine 272945.7813 359106.5625 417111.5 0 0 0 0 0 0 0 0 0 853976.4375 877715.875 1119824.75 563555.75 580730.3125 538229.4375 L-Glutamate methylester 169685.75 183729.1875 285685 0 0 0 331867.8438 220222.2188 212065.4063 825830.625 889581.5625 783199.625 256668.5313 0 0 1201359.875 1117274 1227488.625 Tyr-OEt 221581.8906 134355.4375 405637.625 0 0 0 0 0 0 182877.5938 203448.0313 322537.4688 719137.4375 513401.5 458419.1875 501711.0313 534042.875 426794.2188 PS(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) 979191.625 0 896744.9375 0 0 0 0 0 0 0 0 868971.625 4760070 4494874 3404270.25 1902799.75 1798013 1864675 S-Butyl-DL-homocysteine-[S,R]-sulfoximine 78524.03125 0 0 0 0 0 0 0 0 164394.6719 173680.6094 95654.74219 105863.1484 90339.82031 134661.4844 106166.4219 239764.5938 219209.9531 Glu-Arg 2 0 0 0 0 0 52541.00391 0 0 0 0 0 73836.58594 0 0 0 0 0 55539.90234 N-(3-Oxooctanoyl)homoserine lactone 0 0 159172.3281 0 0 0 0 0 0 0 0 0 577796 434184.8438 628914.25 182835.2969 311306.9688 174066.0938 ketoconazol 540743.0625 0 0 0 0 0 0 0 0 0 0 0 948656.25 1161206 933105.5 0 769815.8125 524063.0625 Quinolin-2-ol 244637.4375 0 0 0 0 0 0 0 0 0 0 0 319694.4063 0 0 0 161601.0156 0 (+/-)-5-[(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydro-1(2H)- naphthalenone 0 0 232016.3594 0 0 0 0 0 0 669608.5 259823.6875 268429 1198025.125 917629.6875 936959.0625 1182903.75 928431 784967.25 Ala-Ala-Ala 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Aspidofractine 0 0 0 0 0 0 0 96572.69531 0 618383.25 580865 486339.9375 0 0 0 472959 408802.5313 305520.8438 Glycylprolylhydroxyproline 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Lys-Ser-Ser-Ser 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Asp-Met-Pro-Pro 0 0 0 0 0 0 0 0 0 185071.0781 279796.25 171951.75 86333.48438 0 0 95863.10938 476451.5313 403777.5938 Ala-Met-Pro-Tyr 0 0 0 0 0 0 0 0 0 343478.9688 295605.4063 226604.9844 342949.4688 357437.5938 308523.375 394355.8438 417718.0313 388865 Suberylglycine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88969.61719 0 73143.71875 Benzimidazole 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Asn-Cys-Pro-Ser 0 0 0 0 0 0 0 0 0 444566.9688 440277.6563 366188.6875 1012921.188 652056.3125 517461.5625 1139743.25 1002401.625 752154.0625 Glu-Gly 0 0 0 0 0 0 0 0 0 646444.5 617872.25 609420.0625 684269.1875 563173.75 552242.1875 698966.5625 526105.3125 576693.75 Cys-Thr-Cys-Cys 0 0 0 0 0 0 0 0 0 255374.3281 258101.7969 194497.5781 88117.46875 76161.60938 70611.10938 159849.5156 170024.7031 67038.32031 Leu-Asp-Gln 0 0 0 0 0 0 818496.4375 309147.5625 141907.6094 194317.2656 563974.375 0 0 0 0 0 1466266.5 660548.5625 [ST hydroxy(5:0)] 3-hydroxy-estra-1,3,5(10),6,8-pentaen-17-one 0 0 0 0 0 0 0 0 0 235668.1406 206694.75 177992.0313 211376.8281 157516.6719 190934.7188 228730.5469 370253.8438 430107.5938 Acetylagmatine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Arg-Met-Val-Asp 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Arg-Met-Asn-Gln 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Leu-Val-Gly 0 0 0 0 0 0 0 0 0 92085.25781 195257.3438 69326.23438 1175142.375 1493725.625 971980 1028063.563 1196865.25 1123874.75 N-Acetylvanilalanine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Met-Ala-Tyr 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Met-Gly 0 0 0 0 0 0 417074.3125 284302.4688 221816.7344 1364002.125 1440350.25 1146861.125 364272.1563 559402.75 387504.6563 939881.25 890576 732501.3125 Ala-Asp-Pro-Ser 0 0 0 0 0 0 0 0 0 0 0 0 248272.8125 280395.0313 257070.7344 244247.4063 241428.2344 269228.0938 Met-Met-Gln 0 0 0 0 0 0 0 0 0 0 0 0 331898.4688 262659.7813 195523.3281 216652.9219 257829.8125 192800.75 Maleimide 0 0 0 0 0 0 77305.96875 0 0 272157.375 405758.25 243914.5938 341447.4375 292015.6563 339173.8125 343277.125 596061.875 697492.25 L-Tyrosyl-L-arginine 0 0 0 0 0 0 0 0 0 407893.625 382278.625 374178.25 359126.8438 381458.6563 370786.625 341393.875 320733.8125 367205.4063 N-Acetyl-ala-ala-ala-methylester 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Asp-Gly-Pro-Ser 0 0 0 0 0 0 0 0 0 0 0 0 271558.6875 272676.75 244026.6094 206574.3594 148955.4219 187975 3-Nitrotyrosine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191475.4844 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID ATP 16.25996828 C00002 L-Glutamine 14.89463111 C00064 L-Arginine 24.14975721 C00062 L-Lysine 22.86952234 C00047 NAD+ 13.63068867 C00003 L-Glutamate 14.37138765 C00025 Thiamin 21.39037499 C00378 L-Asparagine 15.182524 C00152 NADP+ 16.43895711 C00006 L-Alanine 14.60427454 C00041 Pyridoxine 8.047185851 C00314 L-Histidine 14.64125357 C00135 L-Tyrosine 12.98096692 C00082 Phosphocreatine 14.82728228 C02305 L-Proline 12.70588045 C00148 4-Aminobutanoate 15.6304563 C00334 L-Carnitine 13.1459692 C00487 Betaine 11.18814252 C00719 Nicotinamide 7.463728325 C00153 L-Serine 15.66954309 C00065 Pyridoxal 8.012744633 C00250 L-Ornithine 22.19392526 C00077 sn-glycero-3-Phosphocholine 14.30695632 C00670 L-Leucine 11.2279198 C00123 Creatinine 9.634414829 C00791 N2-Acetyl-L-lysine 14.83671119 C12989 Choline 20.73626629 C00114 N-Acetyl-L-glutamate 13.84165579 C00624 N-Acetylornithine 15.50939203 C00437 L-Citrulline 15.76207046 C00327 L-Methionine 11.5029712 C00073 L-Phenylalanine 10.16919198 C00079 Adenine 9.334870314 C00147 5-Methylthioadenosine 7.432928142 C00170 AMP 13.47856972 C00020 Hypoxanthine 10.01789696 C00262 S-Adenosyl-L-homocysteine 13.47281389 C00021 L-Kynurenine 10.83178908 C00328 GTP 19.07566652 C00044 4-Hydroxycinnamyl aldehyde 4.140772021 C05608 3-Dehydroteasterone 3.855235567 C15792 Diethanolamine 11.150477 C06772 Neopterin 13.70068853 C05926 Folate 16.34108188 C00504 gamma-Glutamyl-beta-cyanoalanine 11.13112876 C05711 Diethanolamine 2 19.71880179 C06772 beta-Alanyl-L-arginine 16.4730759 C05340 Acetyl phosphate 16.61650169 C00227 N-Acetyl-L-citrulline 12.36629233 C15532 GDP 17.66519939 C00035 LysoPC(20:1(11Z)) 4.454942257 C04230 LysoPC(18:0) 4.51580736 C04230 PC(14:1(9Z)/15:0) 3.60061597 C00157 [PE (18:1/20:4)] 1-(1Z-octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine 3.840738424 C00350 SM(d18:1/24:1(15Z)) 4.083980509 C00550 [PS (18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine 3.639026775 C02737 D-Galactosamine 26.19303807 C02262 [PC (16:0)] 1-hexadecanoyl-sn-glycero-3-phosphocholine 4.635113258 C04230 Iridodial 4.31612389 C06069 nicotinamide riboside 23.73487063 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 20.4179445 C01259 Glutathione disulfide 17.10050793 C00127 Linamarin 12.893081 C01594 (S)-Coclaurine 4.684417664 C06161 Piperidine 14.66099066 C01746 [PC (18:1/20:3)] 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphocholine 3.911674426 C00157 5-Aminopentanamide 22.71002497 C00990 [PC (18:2)] 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 4.588762441 C04230 N4-Acetylaminobutanal 7.481261158 C05936 Dopaminequinone 11.85265285 [PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine 3.905793792 C00157 L-Valine 12.40294661 C00183 N2-(D-1-Carboxyethyl)-L-lysine 17.19901558 C04020 NG,NG-Dimethyl-L-arginine 21.56976556 C03626 N(pi)-Methyl-L-histidine 12.90369608 C01152 Hercynine 13.4501465 C05575 D-myo-Inositol 1,2-cyclic phosphate 15.76687148 C04299 [PC (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 3.978891521 C00157 Ne,Ne dimethyllysine 21.4586391 C05545 N-Carbamoyl-L-aspartate 16.50557596 C00438 L-Pipecolate 12.29039533 C00408 Creatine 14.50209157 C00300 [PC (14:0)] 1-tetradecanoyl-sn-glycero-3-phosphocholine 4.764289261 C04230 L-1-Pyrroline-3-hydroxy-5-carboxylate 10.05883507 C04281 metabolite 1 3.820764414 Pyridoxamine 11.74885118 C00534 [SP] 3-dehydrosphinganine 7.042811817 C02934 S-Adenosyl-L-methionine 16.51303136 C00019 Ergothioneine 14.74249843 C05570 [PC (16:0/18:1)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine 3.972996458 C00157 Imidazole lactate 9.525950011 C05568 (Z)-4-Hydroxyphenylacetaldehyde-oxime 6.120559584 C04353 CDP-choline 15.05159702 C00307 O-Acetylcarnitine 10.92948221 C02571 N1-Methyl-2-pyridone-5-carboxamide 7.642542898 C05842 N6-Acetyl-N6-hydroxy-L-lysine 10.92368272 C03955 4-Trimethylammoniobutanoate 13.2100503 C01181 1-Methylnicotinamide 24.49098027 C02918 L-Tryptophan 11.59441916 C00078 5,6-Dihydrothymine 14.60581917 C00906 3-Butynoate 11.09917401 C06144 2,3,4,5-Tetrahydropyridine-2-carboxylate 8.099210099 C00450 UDP 16.08096802 C00015 N6,N6,N6-Trimethyl-L-lysine 21.68670054 C03793 gamma-Glutamyl-beta-aminopropiononitrile 9.215825985 C06114 SM(d18:1/22:1(13Z)) 6.894623018 C00550 5-Methylcytosine 9.513730165 C02376 Choline phosphate 14.60087019 C00588 Riboflavin 8.525091535 C00255 Biotin amide 10.39891103 C01893 3-Methoxyanthranilate 13.53645366 C05831 D-Galactosamine 2 11.24388949 C02262 N-Acetyl-aspartyl-glutamate 13.77499825 C12270 [FA (20:5)] 5Z,8Z,11Z,14Z,17Z-eicosapentaenoic acid 3.92783923 C06428 O-Succinyl-L-homoserine 15.26521722 C01118 [FA] O-Palmitoyl-R-carnitine 4.553700774 C02990 sn-glycero-3-Phosphoethanolamine 15.32512143 C01233 FMLP 7.941019012 C11596 L-2-Amino-6-oxoheptanedioate 17.01858411 C03871 Imidazole-4-acetate 11.478247 C02835 Acetylcholine 15.80559804 C01996 L-Methionine S-oxide 13.3608234 C02989 N6-Acetyl-L-lysine 12.50665285 C02727 5,6-Dihydrothymine 2 8.917316456 C00906 Lactosamine 15.94079514 C00203 O-Succinyl-L-homoserine 2 14.11319766 C01118 Ectoine 12.89963326 C06231 7alpha-Hydroxycholest-4-en-3-one 4.843321919 C05455 6-Acetamido-2-oxohexanoate 11.54054239 C05548 Urocanate 7.232823886 C00785 Protoporphyrin 7.197971172 C02191 4,6-Dihydroxyquinoline 8.485656592 C05639 O-Phospho-L-serine 16.09389427 C01005 D-Glucosamine 6-phosphate 16.79879342 C00352 Homocystine 14.13388955 C01817 Deacetoxycephalosporin C 15.95097816 C06565 CTP 18.14905303 C00063 Maltose 16.1642471 C00208 CMP 14.98462653 C00055 N1-Methyl-4-pyridone-5-carboxamide 10.92355073 C05843 Calophyllin B 7.374855825 C10054 Glaucarubolone 12.17655865 C08764 Ala-Lys-Asn-His 12.98904237 [Fv] Desmosdumotin C 4.045241208 Glu-Arg 18.07721943 D-2-Amino-hexano-6-lactam 12.10249315 C05328 1-5-diazabicyclononane 21.46949085 Methyl cinnamate 4.11587981 C06358 2-monooleoylglycerol 3.868519943 Daminozide 7.549626334 C10996 DL-Methionine sulfone 11.87776248 Hexanoylglycine 4.890820721 Urethane 7.479244482 C01537 [ST (3:0)] (5Z,7E)-(1S,3R)-24-nor-9,10-seco-5,7,10(19)-cholatriene-1,3,23-triol 3.897836333 Bis(2-ethylhexyl)phthalate 3.859414172 C03690 a Cysteine adduct 17.66450678 Tetrapentylammonium 7.461457396 C13815 [ST (3:0)] (5Z,7E)-(1S,3R,24R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol 3.855020078 Lys-Lys-Met-Pro 23.06678232 3,4-Dehydrothiomorpholine-3-carboxylate 7.592320405 C04445 Medicagol 3.850936073 Arg-Leu-Asn-Asp 14.47351036 Leucyl-leucine 4.780462863 C11332 LysoPE(0:0/20:5(5Z,8Z,11Z,14Z,17Z)) 4.671074856 Dasytrichone 4.82549223 C10035 a Cysteine adduct 2 15.07814877 Cys-Met-Tyr-Tyr 13.50997569 [PE (20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine 4.517630376 Asp-Cys-Cys-Ser 16.73209012 LysoPE(0:0/22:4(7Z,10Z,13Z,16Z)) 4.408982782 Casein K 12.53274697 C01483 3,4-Dehydrothiomorpholine-3-carboxylate 2 5.544719138 C04445 N-acetyl-(L)-arginine 14.61278401 Asp-Gly-Pro 13.23519223 1-deoxynojirimycin 11.34327808 C16843 Met-Met-Val 12.64815776 Phe-Gly 11.34077129 (-)-Salsolinol 9.102289878 C09642 O-Acetylneuraminic acid 14.52954802 C03525 beta-Citryl-L-glutamic acid 19.91343721 Epinephrinesulfate 13.13359824 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine 4.215772172 Asp-Asp-Gly 18.17233063 L-Lysine 1,6-lactam 13.71148231 C02837 [SP amino,tetramethyl(4:0/18:0/3:0)] 2S-amino-5,9,13,17-tetramethyl-8E,16-octadecadiene-1,3R,14-triol 3.953386025 N-succinyl-L-citrulline 8.112556505 Tris(butoxyethyl)phosphate 3.941693047 C14446 Gly-Pro-Ser 9.553047042 Thalicsessine 10.72427046 C08714 L-thiazolidine-4-carboxylate 8.253926267 4-PIOL 15.20381495 C13710 Pro-Ser-Ser 13.54554495 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 5.243739259 Ala-Asp-Cys-Ser 17.02840446 Glu-Glu-Glu 18.44773539 Slaframine 10.94030926 C06185 N-(3-acetamidopropyl)-4-aminobutanal 18.02631753 Cyclo(deltaAla-L-Val) 13.3499655 C11846 Phenylethylmalonamide 9.109226693 C07499 Ala-Leu-Lys-Pro 21.05014202 N-ethylsuccinimide 5.086416814 Elaidiccarnitine 4.470328397 Homoarginine 23.17226273 C01924 Lys-Val-Val 9.245350013 Asn-Leu-Asn-Tyr 12.35193833 5-guanidino-3-methyl-2-oxo-pentanoate 13.72111635 Glu-Thr 14.41357807 Leu-Lys-Pro 21.25830051 N-(octanoyl)-L-homoserine 8.006053825 N6-Methyl-L-lysine 22.37439395 C02728 Thr-Ala 13.86560244 Lys-Val 22.01850543 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 8.322947167 [FA amino(11:0)] 11-amino-undecanoic acid 8.342585574 Arg-Asn-Pro-His 17.5265406 Tributyl phosphate 4.015842908 C14439 Leu-Pro 9.909244143 1,2-dioctanoyl-1-amino-2,3-propanediol 4.801366138 1-deoxyxylonojirimycin 16.16865889 Asp-Pro-Ser 13.82780226 Tetradecanoylcarnitine 4.697790427 [SP hydrox] 6-hydroxysphing-4E-enine 3.979286741 Methyl 2-diazoacetamidohexonate 14.02456709 C01223 1,6-anhydrous-N-Acetylmuramyl-tetrapeptide 14.62936601 Cyclopamine 7.48753841 C10798 Pro-Arg-His 27.19667328 4-Hydroxy-4-methylglutamate 13.45425925 C06034 Fructoselysine 18.4614323 C16488 [FA hydroxy(9:1)] 4-hydroxy-2-nonenal 3.987968503 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 2 3.796802398 3-(Dimethylamino)propyl benzoate 7.819639488 C14168 Hexanoylcarnitine 5.253851182 Hydroxybutyrylcarnitine 11.2947876 [PC acetyl(16:1)] 1-(9Z-hexadecenoyl)-2-acetyl-sn-glycero-3-phosphocholine 4.771731412 L-Homocitrulline 15.03719952 C02427 cis-5-Tetradecenoylcarnitine 4.426051443 Thr-Cys 12.38357981 N-Nonanoylglycine 4.686931264 D-Pipecolicacid 11.07914595 Ile-Pro 12.93975751 [FA methyl(4:1)] 3-methyl-2-butenoic acid 15.50559801 Cerulenin 9.873322038 C12058 Lophophorine 4.689371054 C09573 Bendiocarb 4.565341145 C14433 Indoleamine 7.280128071 C01819 N-Decanoylglycine 4.618937275 psicoselysine 21.21234821 O-Butanoylcarnitine 8.720522547 C02862 N-dimethylethanolamine 18.03324274 N-Heptanoylhomoserine lactone 4.706867701 C11844 Stachydrine 10.61631077 C10172 5-Hydroxytryptophol 4.922897359 4-(1-methyl-5-hydroxy-2-pyrrolidinyl)-3-oxobutanoate methyl ester 4.89715798 Leu-Ala 12.21696696 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 12.98356021 Retronecine 13.43616515 C06177 L-Indospicine 22.05915747 C08288 Lys-Asp-Gly 15.97017844 PS(12:0/15:0) 4.139380718 Hypaphorine 8.681930913 C09213 O-Propanoylcarnitine 9.715375256 C03017 Ala-Asp-Gly 14.48818611 Slaframine 2 9.600306954 C06185 Hexadecasphinganine 7.0348675 C13915 Ala-Pro 13.69784868 CTAB 7.637166137 C11275 [FA oxo(6:0)] N-(3-oxo-hexanoyl)-homoserine lactone 5.238158888 C11839 3-nitro-2-pentanol 8.585793747 Homostachydrine 9.54410507 C08283 Asn-Pro 14.002902 N-acetyl -D- glucosaminitol 11.97397736 Val-Pro-Arg 13.88794284 Glu-Lys-Val 18.70945084 Pro-Arg-His 2 14.17730149 N-acetyl -D- glucosaminitol 2 13.285909 S-Succinylglutathione 15.90419508 C03174 N5-acetyl-N5-hydroxy-L-ornithine 11.50087516 [SP (2:0)] sphinga-4E,14Z-dienine 4.140742666 Sanguinarine 13.34066661 C06162 Ovothiol disulfide 15.59151707 Ala-Leu-Thr-Pro 13.18214042 Leu-Asp 13.57374178 dihydrocapsaicin 3.766679326 C16952 5S-HETE di-endoperoxide 3.88791063 [Fv] Homoflemingin 4.630010117 L-proline amide 11.17737307 7,8-benzoflavone 5.366117786 [FA (20:2)] N-(11Z,14Z-eicosadienoyl)-ethanolamine 4.026080938 Leu-Ser 11.76495926 Thiomorpholine 3-carboxylate 13.2486113 C03901 Val-Gly 13.50702388 2-Methylcholine 17.81285557 C02224 indole-3-acetonitrile oxide 6.165434253 N-acetyl-demethylphophinothricin 9.677104954 Isovalerylalanine 9.277946507 Succinyl proline 11.75243361 C11711 (+/-)-5-[(tert-Butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1- naphthol 3.983812862 C04875 PS(36:2) 3.916789617 Chelilutine 11.31995519 C12229 Pro-Pro 11.69261315 Casein K 2 7.694574355 C01483 Deoxyvasicinone 5.329539096 C10659 N-Ethylglycocyamine 13.42530117 C02852 3-Methylcrotonylglycine 12.93875687 Octylamine 15.14426246 C01740 Glu-Met-Thr 11.90269798 beta-Carboline 7.140957155 3,5-dihydro-5-methylidene-4H-imidazol-4-one 7.686896242 di-n-Undecylamine 7.416635313 Thiomorpholine 3-carboxylate 2 14.66267427 C03901 Thr-Cys 2 8.350699151 Arg-Met-Asn-His 11.09504266 Gln-Leu-Lys-His 18.74938276 L-a-glutamyl-L-Lysine 16.81688887 [PC (16:0/3:0)] 1-hexadecanoyl-2-(2E-propionyl)-sn-glycero-3-phosphocholine 4.328157709 Bis(glycerophospho)-glycerol 15.108523 C03853 Ala-Gln-Pro 11.87707247 cyclo-dopa 5-O-glucoside 14.88732479 C17751 Lys-Pro 11.34887004 Leu-Thr-Thr 16.50120912 Asp-Leu-Ser-His 17.48881223 Asp-Gly 16.3521298 Met-Asp-Gly 7.901083332 Gamma-Aminobutyryl-lysine 20.35641333 Ala-Asp-Asp-Gln 15.72487975 Leu-Gly-Ser 11.35663876 N6,N6-Dimethyladenosine 9.535799154 C03416 N-Ethylmaleimide 4.415407955 C02441 Met-Trp-Trp-Tyr 16.17775133 N-(2,3-Dihydroxybenzoyl)-L-serine 13.18266844 C04204 N2-Succinyl-L-arginine 12.88011427 C03296 gamma-Glutamyl-Se-methylselenocysteine 15.93131244 C05695 [ST (20:5)] cholest-5-en-3beta-yl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoate) 3.791014474 C02530 [PC (22:6)] 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 4.471620493 C04230 2-Dehydro-3-deoxy-L-rhamnonate 14.52076092 C03979 LysoPC(22:4(7Z,10Z,13Z,16Z)) 4.415924999 C04230 Linatine 12.64640542 C05939 L-1-Pyrroline-3-hydroxy-5-carboxylate 2 12.44371591 C04281 PS(18:0/22:5(7Z,10Z,13Z,16Z,19Z)) 3.627812011 C02737 2,3-Dimethylmaleate 14.72623502 C00922 [PE (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine 3.817334207 C00350 SM(d18:1/18:1(9Z)) 4.180522037 C00550 PC(22:4(7Z,10Z,13Z,16Z)/P-18:0) 3.898200847 C00157 Imidazole-4-acetaldehyde 14.81178269 C05130 [PC (14:0/18:2)] 1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 4.017020218 C00157 Acetone cyanohydrin 15.27658548 C02659 LysoPC(17:0) 4.569921884 C04230 LysoPC(20:4(5Z,8Z,11Z,14Z)) 4.524008355 C04230 [PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine 3.882570227 C00350 4-Aminobutanal 10.50862175 C00555 [PC (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine 3.951586287 C00157 PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z)) 3.838307102 C00350 [PC (16:0/18:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine 3.9921202 C00157 N-Acetylputrescine 19.83686877 C02714 SM(d18:1/18:0) 7.157334309 C00550 [PE (16:0/18:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine 3.591685799 C00350 PC(22:2(13Z,16Z)/P-18:1(11Z)) 3.888816468 C00157 PE(18:3(6Z,9Z,12Z)/P-18:1(11Z)) 3.866858262 C00350 [PC (16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine 4.575203007 C04230 [PC (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 3.937276547 C00157 N-Acetylindoxyl 4.261037003 C02298 LysoPC(18:1(9Z)) 4.551434619 C04230 N-Formimino-L-glutamate 13.58382444 C00439 PE(20:4(5Z,8Z,11Z,14Z)/P-18:1(11Z)) 3.84509383 C00350 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine 3.822594544 C00195 [PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine 3.94469576 C00157 LysoPC(O-18:0) 4.568751444 C04317 [PC (14:0/18:1)] 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine 4.001698859 C00157 SM(d18:0/24:1(15Z)(OH)) 4.150618963 C00550 PC(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z)) 3.898521376 C00157 [PC (15:0/15:0)] 1,2-dipentadecanoyl-sn-glycero-3-phosphocholine 4.032305836 C00157 N-Acetyl-aspartyl-glutamate 3 15.42771163 C12270 [PE (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 3.866487709 C00350 PC(16:0/P-18:1(11Z)) 3.96069887 C00157 N2-(D-1-Carboxyethyl)-L-arginine 17.20118926 C04137 CMP-2-aminoethylphosphonate 14.98234833 C05673 L-Pipecolate 2 21.65990505 C00408 Betaine aldehyde 10.99788646 C00576 SM(d18:1/22:0) 4.09373842 C00550 Indole 11.59091441 C00463 4-Guanidinobutanal 27.74677821 C02647 5-Guanidino-2-oxopentanoate 14.08402968 C03771 [PC (18:0/22:5)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphocholine 3.899875839 C00157 [PC (16:0/16:0)] 1-hexadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine 3.997990956 C00157 [PC (18:0/22:4)] 1-octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphocholine 3.896356359 C00157 N-Carbamyl-L-glutamate 15.14780764 C05829 [PE (16:0/16:0)] 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine 3.614187643 C00350 Indole 2 10.13992584 C00463 N2-Succinyl-L-ornithine 13.52491118 C03415 PC(18:0/P-18:1(11Z)) 3.949931773 C00157 N,N-Dimethylglycine 13.6547054 C01026 Dethiobiotin 11.89741616 C01909 Guanidinoacetate 15.64788827 C00581 3-beta-D-Galactosyl-sn-glycerol 13.60705711 C05401 Isopyridoxal 11.76952346 C06051 Hercynine 2 12.15263601 C05575 4-Imidazolone-5-propanoate 10.98345222 C03680 Phosphonoacetaldehyde 14.49328812 C03167 [ST (2:0)] 5alpha-cholesta-8,24-dien-3beta-ol 4.946189519 C05437 [FA oxo(5:1/5:0/8:0)] (1S,2S)-3-oxo-2-(2Z-pentenyl)-cyclopentaneoctanoic acid 3.83547755 C04780 [PC (15:0)] 1-pentadecanoyl-sn-glycero-3-phosphocholine 7.391431522 C04230 12-OPDA 3.804087629 C01226 O-Acetylcarnitine 2 9.859313232 C02571 PS(18:0/18:1(9Z)) 4.005804927 C02737 3-Hydroxy-L-kynurenine 13.74068843 C03227 [ST (3:0)] cholest-5Z,7Z,24-trien-3beta-ol 3.881919672 C05107 Indole-3-acetamide 7.421902425 C02693 Carnosine 15.59267734 C00386 2,3,4,5-Tetrahydrodipicolinate 16.4942098 C03972 N-Acetyl-aspartyl-glutamate 2 16.51642973 C12270 CDP-ethanolamine 16.03755007 C00570 CDP-ribitol 16.33922933 C00789 [SP] Sphinganine-1-phosphate 7.429138335 C01120 N6-Acetyl-N6-hydroxy-L-lysine 2 8.457177429 C03955 (S)-Norcoclaurine 11.97225197 C06160 [SP] Sphing-4-enine-1-phosphate 7.424401828 C06124 Dihydroneopterin phosphate 15.5828762 C05925 N6-Hydroxy-L-lysine 13.51597688 C01028 Diacetylhydrazine 13.63076301 C16622 2-Phenyl-1,3-propanediol monocarbamate 5.326872209 C16586 Anthranilate 11.68164868 C00108 10-Hydroxycarbazepine 4.512303091 C07493 1-Nitronaphthalene 6.874745343 C14040 Leu-Asn-Ser 12.5338047 3-(ADP)-2-phosphoglycerate 17.50491396 C03673 Asn-Tyr 12.64349852 Tazettine 4.084024021 C12179 N-stearoyl histidine 4.81647644 Fructoselysine 6-phosphate 16.02137502 C16489 Lys-Asn-Gly 15.65395358 [PC (19:3)] 1-(10Z,13Z,16Z-nonadecatrienoyl)-sn-glycero-3-phosphocholine 4.390239631 Alatanin 2 3.75500679 3-Butylidene-7-hydroxyphthalide 4.012635303 C09921 Erythrulose 1-phosphate 12.56614852 C03394 ZAPA 13.66520114 C13695 p-aminobenzoyl glutamate 14.09636399 alpha-Methylstyrene 4.127361282 C14395 Codonopsine 11.46955632 C10137 Asn-Asp 15.59498429 3-methyl-1-heptene 3.863189728 Boc-Asn 7.611412013 C01410 LysoPE(0:0/22:5(4Z,7Z,10Z,13Z,16Z)) 4.432095969 [FA (8:2)] 2,4-octadienal 4.133024 Val-Asn-Asp 14.14770593 DMNT 4.136209579 LysoPE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 4.454735663 Ala-Asn-Gly 11.93176991 Perillyl alcohol 4.135698672 C02452 Ala-Asp-Gly 2 12.36408416 1,2,4-Trimethylbenzene 4.124362066 C14533 metabolite 2 5.178625939 [FA (14:2)] 5,8-tetradecadienal 4.142607599 PS(O-18:0/22:4(7Z,10Z,13Z,16Z)) 3.987193488 Urethane 2 8.545009507 C01537 3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene 4.127322438 Ile-Met-Met-Thr 12.66480879 N-palmitoyl phenylalanine 3.725069048 SM(d16:1/18:1) 4.218314407 methiin 10.54427456 Ac-Tyr-OEt 4.419043264 C01657 PS(38:5) 3.655850828 Arg-Asp-Asp-Gly 16.97935244 [PC (16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 4.682993364 C13903 metabolite 3 15.93179868 Thr-Ala-Asp 14.37987924 SM(d18:1/14:0) 4.248740398 Fructoselysine 2 17.29226272 C16488 Leu-Leu-Pro 12.68183491 SM(d16:1/22:1) 4.133557344 Trp-Trp-Tyr-Tyr 10.5704306 [FA (6:0)] O-hexanoyl-R-carnitine 7.447016658 4-8dimethylnonanoylcarnitine 3.883554862 PS(40:4) 3.640690883 Ricinine 7.669951617 C01526 Glu-Val 12.21524435 LysoPE(0:0/18:2(9Z,12Z)) 4.588751544 Furfural 14.53298516 C14279 [PE (18:0)] 1-octadecanoyl-sn-glycero-3-phosphoethanolamine 4.639872168 nitrocyclohexane 4.862534531 Linoelaidylcarnitine 4.501365417 PS(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z)) 4.000815697 Asp-Gly-Arg 17.61968851 Diacetylmonoxime 5.376216117 C07509 2-Aminobutan-4-olide 8.156133849 C02926 Gentianaine 5.100807581 C09960 SM(d18:1/17:0) 7.181318328 Val-Ser 13.30661269 Glu-Pro 14.77418619 Ala-Ser-Ser 15.09065468 PS(O-16:0/22:2(13Z,16Z)) 4.011139551 [PC (18:1)] 1-(11Z-octadecenyl)-sn-glycero-3-phosphocholine 4.592374304 Heptadecanoylcarnitine 4.505559604 DL-2-Aminooctanoicacid 13.17095735 N-stearoyl tyrosine 4.440230901 Lichenin 25.33369157 C00478 Lysergic acid 5.043687224 C07541 trans-Hexadec-2-enoylcarnitine 4.590709332 Picolinamide 13.70104079 C01950 Asp-Gly-Arg 2 15.61781313 CMP-N-trimethyl-2-aminoethylphosphonate 14.07573311 C05674 Fasoracetam 4.94032952 C13311 Glu-Asp 17.10819202 L-glycyl-L-hydroxyproline 13.33146709 Leu-Lys-Asp 14.37846146 Asp-Cys-Gln 14.78156242 nornorcapsaicin 4.113578421 N-Benzyloxycarbonylglycine 4.823326831 C03710 N1,N8-diacetylspermidine 17.46850004 Tenuazonic acid 4.790852352 C08511 [PE (18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine 7.393490409 Gyromitrin 12.29897692 C08305 Stearoylcarnitine 4.442496695 N-Ethylmaleimide 2 12.07381678 C02441 1(2H)-Isoquinolinone 11.59697331 C06324 5-Methoxytryptophol 5.862152266 Met-Ala-Gly 12.530078 [FA (5:2)] 2,4-pentadienoic acid 13.87947941 mildronate 11.98165454 Met-Met-Met 13.87739853 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 2 11.41265692 Isoquinoline 8.679253693 C06323 allopurinol 15.1177464 D00224 Verticine 3.702298645 C10830 L-Homocitrulline 2 16.94304807 C02427 Asn-Asn-Pro-His 16.44646899 N-hydroxyvaline 7.41426483 Phe-Trp 9.710972862 PS(O-18:0/20:3(8Z,11Z,14Z)) 4.006242126 Indoleacrylicacid 8.68181375 Met-Thr-Asp 13.09090246 Behenoylglycine 3.797634421 Costunolide 4.358841381 C09382 1-5-diazabicyclononane 2 15.01040552 Butenylcarnitine 9.19739146 N5-(L-1-Carboxyethyl)-L-ornithine 17.16224991 C04210 3-Methyleneoxindole 7.457873634 C02796 Cys-Lys-Met-Gln 16.22977356 Lys-Trp-Asn 13.96462919 Phe-Pro 8.774294463 PS(38:2) 4.043806011 Asn-Asn-Asn 11.52227789 5,8,13,13a-Tetrahydrocolumbamine 9.913918997 C04118 PS(22:1(11Z)/0:0) 4.372031769 d1-piperidine-dicarboxylate 9.48407332 Valeroidine 4.889973795 C10869 PC(16:0/5:0(COOH)) 4.238681493 PC(16:0/5:0(CHO)) 4.344364575 [Fv] Ovalitenin A 3.958752245 metabolite 4 17.29773998 [FA methyl,hydroxy,ethyl,dimethyl(22:4)] N-(2R-methyl-3-hydroxy-ethyl)-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine 4.954739869 Glabranin 3.960670897 C09752 Ala-Asp-Cys-Gly 13.11350206 Asp-Arg 18.03842537 (-)-jasmonoyl-L-isoleucine 3.784902893 L-Glutamate methylester 7.472194663 C05016 Tyr-OEt 4.400311185 C01458 PS(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) 4.034936029 S-Butyl-DL-homocysteine-[S,R]-sulfoximine 8.868814189 C04543 Glu-Arg 2 16.59734199 N-(3-Oxooctanoyl)homoserine lactone 4.372494649 C11841 ketoconazol 4.822522926 Quinolin-2-ol 4.523051714 C06338 (+/-)-5-[(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydro-1(2H)- naphthalenone 3.85478286 C04883 Ala-Ala-Ala 11.8721539 Aspidofractine 12.92707529 C09040 Glycylprolylhydroxyproline 13.83018644 Lys-Ser-Ser-Ser 16.27735679 Asp-Met-Pro-Pro 11.6788198 Ala-Met-Pro-Tyr 8.416438256 Suberylglycine 9.472577468 Benzimidazole 7.467142975 C02009 Asn-Cys-Pro-Ser 13.8554368 Glu-Gly 15.01260705 Cys-Thr-Cys-Cys 16.73194434 Leu-Asp-Gln 10.8694352 [ST hydroxy(5:0)] 3-hydroxy-estra-1,3,5(10),6,8-pentaen-17-one 9.125223202 C14303 Acetylagmatine 17.25695311 C02131 Arg-Met-Val-Asp 17.33482277 Arg-Met-Asn-Gln 17.27276763 Leu-Val-Gly 13.90879678 N-Acetylvanilalanine 11.48585591 Met-Ala-Tyr 12.69181567 Met-Gly 12.5217249 Ala-Asp-Pro-Ser 14.22325638 Met-Met-Gln 18.17742067 Maleimide 8.526391376 C07272 L-Tyrosyl-L-arginine 14.07324496 C02993 N-Acetyl-ala-ala-ala-methylester 5.37734885 C11329 Asp-Gly-Pro-Ser 13.50956558 3-Nitrotyrosine 10.93952342 METABOLITES_END #END