#METABOLOMICS WORKBENCH darren.creek@monash.edu_20160427_184511 DATATRACK_ID:610 STUDY_ID:ST000403 ANALYSIS_ID:AN000642 PROJECT_ID:PR000315 VERSION 1 CREATED_ON May 18, 2016, 3:54 pm #PROJECT PR:PROJECT_TITLE Metabolomics-based elucidation of active metabolic pathways in erythrocytes and PR:PROJECT_TITLE HSC-derived reticulocytes PR:PROJECT_SUMMARY None PR:INSTITUTE Monash Institute of Pharmaceutical Sciences, Monash University PR:DEPARTMENT Drug Delivery, Disposition and Dynamics PR:LABORATORY Creek lab PR:LAST_NAME Creek PR:FIRST_NAME Darren PR:ADDRESS 381 Royal Parade, Parkville, Melbourne, VIC3052, Australia PR:EMAIL Darren.Creek@monash.edu PR:PHONE N/A PR:FUNDING_SOURCE NHMRC #STUDY ST:STUDY_TITLE Metabolomics-based elucidation of active metabolic pathways in erythrocytes and ST:STUDY_TITLE HSC-derived reticulocytes ST:STUDY_TYPE Cell type comparison ST:STUDY_SUMMARY Human stem cell derived reticulocytes were compared with mature erythrocytes by ST:STUDY_SUMMARY metabolomics analysis. ST:INSTITUTE Monash Institute of Pharmaceutical Sciences, Monash University ST:DEPARTMENT Drug Delivery, Disposition and Dynamics ST:LABORATORY Creek lab ST:LAST_NAME Creek ST:FIRST_NAME Darren ST:ADDRESS 381 Royal Parade, Parkville, Melbourne, VIC3052, Australia ST:EMAIL Darren.Creek@monash.edu ST:PHONE N/A ST:NUM_GROUPS 6 ST:TOTAL_SUBJECTS 18 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:CELL_STRAIN_DETAILS Reticulocytes SU:CELL_PRIMARY_IMMORTALIZED Primary SU:CELL_COUNTS 0.5 x 10e8 per sample #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS CP_RBC37_13C_0 CP_RBC37_13C_0_1 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC37_13C_0 CP_RBC37_13C_0_2 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC37_13C_0 CP_RBC37_13C_0_3 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC37_13C_19 CP_RBC37_13C_19_1 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_RBC37_13C_19 CP_RBC37_13C_19_2 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_RBC37_13C_19 CP_RBC37_13C_19_3 Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_RBC37_G_0 CP_RBC37_G_0_1 Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC37_G_0 CP_RBC37_G_0_2 Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_RBC37_G_0 CP_RBC37_G_0_3 Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics37_13C_0 CP_Retics37_13C_0_1 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics37_13C_0 CP_Retics37_13C_0_2 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics37_13C_0 CP_Retics37_13C_0_3 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics37_13C_19 CP_Retics37_13C_19_1 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_Retics37_13C_19 CP_Retics37_13C_19_2 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_Retics37_13C_19 CP_Retics37_13C_19_3 Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour SUBJECT_SAMPLE_FACTORS CP_Retics37_G_0 CP_Retics37_G_0_1 Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics37_G_0 CP_Retics37_G_0_2 Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours SUBJECT_SAMPLE_FACTORS CP_Retics37_G_0 CP_Retics37_G_0_3 Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours #COLLECTION CO:COLLECTION_SUMMARY Peripheral blood mononucleated cells were obtained from blood by Percoll density CO:COLLECTION_SUMMARY purification and CD34+ hemopoietic progenitor cells were isolated by magnetic CO:COLLECTION_SUMMARY bead separation according to the manufacturer's instructions (Miltenyi Biotec). CO:COLLECTION_SUMMARY CD34+ cells were cultured in a three-stage protocol based on the methods of 2d. CO:COLLECTION_SUMMARY Initially cells were cultured at 37 °C in a humid atmosphere of 5% CO2 at a CO:COLLECTION_SUMMARY density of 1 x 104 cells/mL and then maintained in the range of 2-10 × 105 CO:COLLECTION_SUMMARY cells/mL in IMDM (LifeTech) containing 5% (v/v) AB Serum (Interstate Companies CO:COLLECTION_SUMMARY Laboratories), 10 μg/mL Insulin (Sigma), 3 U/mL heparin (Pfizer), 200 μg/mL CO:COLLECTION_SUMMARY Transferrin (Prospec), 3 U/mL EPO (Eprex). During stage one (days 0-8) this was CO:COLLECTION_SUMMARY supplemented with 10 ng/mL SCF (GenScript) and 1 ng/mL IL-3 (R&D systems); CO:COLLECTION_SUMMARY during stage two (days 8-11) with 10 ng/mL SCF and additional 800 μg/mL CO:COLLECTION_SUMMARY transferrin and stage 3 (days 11-18) with 3 U/mL EPO and additional 800 μg/mL CO:COLLECTION_SUMMARY transferrin. Cultured reticulocytes (cRetics) were filtered at day 18 using a CO:COLLECTION_SUMMARY PALL WBF leukocyte filter. Isogenic control red blood cells (RBCs) were retained CO:COLLECTION_SUMMARY from donor blood, washed in IMDM and stored in saline-adenine-glucose-mannitol CO:COLLECTION_SUMMARY solution (SAG-M) at 4°C prior to use. Before analysis, cells were washed and CO:COLLECTION_SUMMARY cultured overnight in stage 3-supplemented IMDM (as outlined above). CO:SAMPLE_TYPE Cells CO:COLLECTION_METHOD See summary #TREATMENT TR:TREATMENT_SUMMARY None #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolism was quenched by immersion of cultures in an ethanol/dry ice bath to SP:SAMPLEPREP_SUMMARY 0-4 °C. Cells were pelleted by centrifugation (10,000 rpm for 1 min) and washed SP:SAMPLEPREP_SUMMARY in cold PBS (1 mL). Metabolites were extracted from 1 x 108 RBCs and 0.5 x 108 SP:SAMPLEPREP_SUMMARY reticulocytes by addition of 300 µL chloroform/methanol/water (1:3:1 v/v) SP:SAMPLEPREP_SUMMARY containing internal standards (CHAPS, CAPS, PIPES and TRIS; 1 µM) and left for SP:SAMPLEPREP_SUMMARY 30 mins at 4 °C with periodic mixing and sonication. The number of cells used SP:SAMPLEPREP_SUMMARY for RBCs and reticulocytes was based on the mean cell volume of each cell type, SP:SAMPLEPREP_SUMMARY and ensured that the total cell pellet volume was equivalent for each sample, SP:SAMPLEPREP_SUMMARY allowing direct comparison of metabolite concentrations from these samples. SP:SAMPLEPREP_SUMMARY After mixing, cellular debris was removed by centrifugation (16,000 rpm for 10 SP:SAMPLEPREP_SUMMARY mins) and the supernatant was kept at -80 °C prior to analysis. SP:PROCESSING_METHOD Lysis with mixing and sonication at 4°C SP:PROCESSING_STORAGE_CONDITIONS on ice or 4°C SP:EXTRACTION_METHOD chloroform/methanol/water (1:3:1 v/v) SP:EXTRACT_STORAGE -80°C SP:SAMPLE_SPIKING internal standards (CHAPS, CAPS, PIPES and TRIS; all at 1 µM) mixed in SP:SAMPLE_SPIKING extraction solvent SP:CELL_TYPE Human stem cell derived reticulocytes and mature erythrocytes #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Untargeted HILIC method CH:CHROMATOGRAPHY_TYPE HILIC MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap CH:COLUMN_NAME ZIC-pHILIC (Merck Sequant) column CH:FLOW_GRADIENT linear gradient -time, %B as follows: 0min- 80%, 15min- 50%, 18min- 5%, 21min- CH:FLOW_GRADIENT 5%, 24min- 80%, 32min- 80%. CH:FLOW_RATE 300 μL/min CH:COLUMN_TEMPERATURE 25°C CH:SOLVENT_A 20 mM ammonium carbonate in water CH:SOLVENT_B 100% acetonitrile CH:INJECTION_TEMPERATURE 4 C CH:INTERNAL_STANDARD internal standards (CHAPS, CAPS, PIPES and TRIS; all at 1 µM) CH:SAMPLE_INJECTION 10 μL #ANALYSIS AN:ANALYSIS_TYPE MS AN:OPERATOR_NAME Anna Sexton #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:CAPILLARY_TEMPERATURE 320°C MS:CAPILLARY_VOLTAGE +50V MS:FRAGMENTATION_METHOD None MS:SPRAY_VOLTAGE 3.5kV MS:RESOLUTION_SETTING 70000 MS:SCAN_RANGE_MOVERZ 85- 1275 m/z MS:SKIMMER_VOLTAGE +20 V MS:TUBE_LENS_VOLTAGE +70 V #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples CP_RBC37_13C_0_1 CP_RBC37_13C_0_2 CP_RBC37_13C_0_3 CP_RBC37_13C_19_1 CP_RBC37_13C_19_2 CP_RBC37_13C_19_3 CP_RBC37_G_0_1 CP_RBC37_G_0_2 CP_RBC37_G_0_3 CP_Retics37_13C_0_1 CP_Retics37_13C_0_2 CP_Retics37_13C_0_3 CP_Retics37_13C_19_1 CP_Retics37_13C_19_2 CP_Retics37_13C_19_3 CP_Retics37_G_0_1 CP_Retics37_G_0_2 CP_Retics37_G_0_3 Factors Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:20 hours Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour Cell type:Mature erythrocyte | Glucose labelling:C13 glucose | timepoint:1 hour Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours Cell type:Mature erythrocyte | Glucose labelling:unlabelled | timepoint:20 hours Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:20 hours Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour Cell type:Reticulocyte | Glucose labelling:C13 glucose | timepoint:1 hour Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours Cell type:Reticulocyte | Glucose labelling:unlabelled | timepoint:20 hours ATP 22223268 21391564 19596002 40811076 33699536 31173320 34840484 35945288 33050792 35480988 28483622 29227660 42475420 45191576 42284044 41894964 41302416 37916544 L-Glutamine 280159008 246268720 242761760 346356992 348852928 309795808 424281344 369997216 318778848 735719104 614245120 586196288 734774656 622800768 634402752 688144064 642299264 624159552 L-Arginine 38259636 34770116 34975672 62825024 66679616 59424008 76957352 70956944 70903168 34535312 31195538 34984740 45563880 47721972 49059760 44118100 42962652 48381144 L-Lysine 39350240 35920308 46088076 62638120 49272948 57763520 69052808 61542760 58952956 53892000 51920884 48605728 58840012 52200460 52317164 57940496 58255472 54513604 NAD+ 20168456 16174366 15529635 24024928 17576268 16081395 18517104 17199628 14488110 70601888 48259460 42809308 72084112 52231380 48453892 65347812 68154128 52702088 L-Glutamate 70297488 68492088 55025192 121414200 110335104 100355176 147737200 130245112 126891408 121652840 91196112 90928328 158591584 108527904 108785056 134979136 115995104 109304896 Thiamin 9180570 10186033 2301037 16066738 15336274 13708811 18928194 16926960 15423892 17052486 16905902 13775594 19422496 17982002 14321113 20354150 18364256 17562796 L-Asparagine 21973420 20563718 18709626 29229496 26526546 24380312 33749564 27981448 25693142 44315520 44634896 39477280 49621344 41555468 40981012 43290272 40889192 42780028 NADP+ 3477044 3375171 2998016 4371843 3652590 3012860 3917099 3670048 3227239 5286211 4450991 4094567 5293046 5298314 4859335 5937111 5016365 5042450 L-Alanine 45155776 36677576 36637968 59319964 52426004 38068092 60320604 50232116 49618280 75603720 65715300 62192808 83958992 90319640 61575860 90277440 73749168 71783192 Pyridoxine 870228 814634 760081 897602 792677 643229 1273503 1211394 1205073 3200621 3255833 2828859 3748741 2868122 2870390 3051975 2790801 3090268 L-Histidine 28857074 98813832 96580168 35080460 125205096 129951136 53062116 191768880 159054480 7423054 74576720 79669904 18076462 92224648 101206216 25862612 112555408 105025592 L-Tyrosine 171480736 179205728 168845200 228594176 199753744 188528816 235954144 197198560 192235504 178759008 177487136 159315392 175998064 179467984 177055120 185149536 181063936 170217200 Phosphocreatine 777473.8125 702021.8125 629808.25 740190.8125 640344.5625 850790.3125 790434.125 654645.4375 663399.75 32313214 27279170 24874362 32060910 28019454 25714556 29965958 30253220 26088254 L-Proline 662367936 572777152 563464896 756825728 698731136 609608064 864411008 667845568 786496704 797392832 707772224 641864448 737951488 679071360 670857856 741668544 828287168 728394240 4-Aminobutanoate 4367191 4086775.75 3168684.25 4411619.5 3896311.75 2681448.5 4022959 3820826.25 3531136.75 9634188 8233089.5 7481560.5 8770918 7353994 7853583.5 9302175 8052645 8413991 L-Carnitine 213404784 167924896 150701488 170379056 145078784 141143632 174979216 184148688 136769632 125608920 121654584 110056008 127587544 104777976 107072664 127278144 108897264 114613856 Betaine 594194752 602098496 618932544 568302464 418319296 417043616 528679616 401486272 422369536 128143024 109427728 115341032 139168528 104318656 105799376 130580992 113364536 135983728 Nicotinamide 96243120 117047760 102021464 206968240 221144912 197568144 205842000 183937152 204493552 92480680 64591152 81305440 125691896 121751944 132220272 108180936 104210568 120392224 L-Serine 23849596 20569134 19116318 28261740 22480226 21376078 31220516 27015566 24928262 57757248 44091168 44287816 48282932 42551720 37569980 47361976 44493076 43210812 Pyridoxal 46984700 31233580 32867276 27605240 24704754 26124644 27826286 27424724 32353166 19629664 17866132 16454393 19265308 17734794 17338898 15424482 16162324 16962398 L-Ornithine 15390620 11924802 11194290 14612969 11234670 11237080 15070193 11845099 10191351 18291112 15241761 19186372 19003098 15566021 15191852 22803222 21200050 16290089 sn-glycero-3-Phosphocholine 121181728 101986712 90841768 123901696 86298872 90126976 113533184 97302048 84905368 26955382 22100628 19510884 27897722 25934828 22034198 25393804 23973450 22623116 L-Leucine 261137104 325465376 300082848 464305280 426213440 327665632 443148608 437338592 459196320 376594240 320908544 300892320 410928800 392126336 353984608 404762272 385051680 376854848 Creatinine 29917498 41960812 26907446 35482232 32050644 29001900 33993688 32620726 32314020 40653648 39947376 28480106 41488104 38910316 26667384 40895512 35931924 32036590 N2-Acetyl-L-lysine 1108568.875 918577.625 932807.375 1069997.875 781458.9375 808171.625 1169270 840757.875 938039.25 1196673.75 1101916 851469.375 1115044.75 874956.1875 944650 1123041.125 1249424.375 955857 Choline 103237712 87007968 81424120 114470344 101073904 92101072 114264208 130413792 121163096 1535276160 1375418624 1448952576 1362230656 1268383232 1153749376 1402073600 1072542336 1229095680 N-Acetyl-L-glutamate 0 112858.75 421122.7188 83738.28906 82675.5625 400243.75 74272.27344 88374.10156 387451.8125 841814.4375 759134.9375 832542.375 716540.4375 803374.5 720162 631771.0625 747360.375 864437.375 N-Acetylornithine 967033.4375 977123.8125 765395.6875 345016.875 307336.3438 357710.8438 359958.125 338537.25 363820.8125 305142.3438 261420.75 274309.4688 481578.1563 403117.9688 405454.2188 832054.75 776360.1875 798954.375 L-Citrulline 34197380 29935000 27155768 26984184 24607434 22704926 23930910 20093398 19479404 3871643.25 3521887.5 3173444.25 2551151.25 1887417.25 1770886.375 2632637.25 2437359 2087530.375 L-Methionine 94173720 141865856 102664136 160642496 158176320 124585216 145778592 176132624 125784992 100513928 91457672 80819600 121478488 127965712 134162176 139197840 128292440 122384728 L-Phenylalanine 150893568 215235040 157860864 167349600 176881424 173785984 206258000 183644336 186088848 139053728 136684368 132884688 151442352 156546944 143708624 160106192 147659568 153543808 Adenine 3429390.5 4408327.5 4364858.5 2430296 2644094.5 3238970.25 2303488.5 2324751.75 2795238 3742335.5 3606826.25 3831185.5 4311938.5 4742465.5 4491352 4245703.5 4066028.25 5640332.5 5-Methylthioadenosine 5504850 8838951 5726189 5023664 5613941.5 5252114 5108547 5064390.5 5903302 13899545 14637793 15332469 18923460 16596474 20143028 15329401 17917804 17980590 AMP 28263226 25812644 30270694 19317612 17645742 16000746 15958862 14300156 13856777 14537197 12389285 12297595 11109092 8256399 9501153 11725623 11984907 10193911 Hypoxanthine 4068024 5991368.5 4187490.5 2746323.5 2818572.5 2450414.5 1893592 2320484.75 2055359.125 7983230 8283607.5 6780234 7950496.5 10218037 8321152.5 5532985.5 5152281 6111849 S-Adenosyl-L-homocysteine 1110640.125 1040107.938 786563.8125 551268.25 387188.0938 388004.2813 329529.7188 323859.25 287820.125 1123219.75 1055197.125 1025434.625 658108.9375 597200.875 474372.2188 1095069.5 930555.6875 873806.5625 L-Kynurenine 0 273755.8125 109794.6797 0 129851.5469 97327.27344 154219.625 277887.4375 289303.25 168387.2656 142358.1875 168346.3594 0 181359.6406 316965.2188 0 0 0 GTP 0 0 0 0 0 0 0 0 0 324594 348832 335067 313541 253686 352543 397850 465231 444761 4-Hydroxycinnamyl aldehyde 5702763 6240822 4363292 182753 149236 0 658693 343363 293379 0 0 0 0 0 0 1232887 1135400 1135675 3-Dehydroteasterone 498558 569047 580225 850251 795588 483978 606265 602070 421983 523324 337674 364472 2978338 2824149 3402263 636290 621238 600467 Diethanolamine 337652 292398 206047 281509 314978 257746 270648 224399 229064 663619 464041 464238 373342 216839 220332 331869 202089 278796 Neopterin 0 0 72432 0 0 59545 0 0 64540 1617047 1278584 1253904 1493541 1336412 1211396 1461345 1549138 1326682 Folate 294821 342801 208233 1160829 935214 787829 1279782 1107944 994489 345721 349903 301972 717307 716203 599722 520809 598412 559663 gamma-Glutamyl-beta-cyanoalanine 0 113284 743746 803602 1001036 1250243 2604102 2852497 2276909 473209 392981 964543 348143 500511 519224 487096 396824 459164 Diethanolamine_2 15265370 12260518 10963311 30192898 26262300 21193402 18478584 19365502 16302926 16429386 14151503 9843038 35990060 33965244 28074824 15286378 13024018 11121454 beta-Alanyl-L-arginine 0 0 113024 78015 72544 69351 69012 79848 139002 65759 53779 64399 58709 0 50235 0 57417 65854 Acetyl phosphate 82410 154327 71920 141502 180680 166340 275604 269369 269733 156246 124630 149456 230861 197404 251356 248664 306281 324340 N-Acetyl-L-citrulline 275033376 298220896 250502496 508985408 524580160 442401440 631585792 565502464 541201728 209884528 187904016 190313408 281462176 261954368 248623936 287835424 267586960 260494832 GDP 223875 253918 328059 356997 282562 210605 319347 303451 274032 525607 448750 533068 721860 791613 667387 870173 822348 738107 LysoPC(20:1(11Z)) 485194 680913 700280 598664 784368 773588 527183 665568 612476 609644 582773 444527 679487 666656 618070 613822 560352 608222 LysoPC(18:0) 156788640 144795232 160492800 161278976 153678928 175853904 131151448 142578192 140907424 153139520 135674832 130429664 185845216 141528688 162196736 157674352 136882160 148888928 PC(14:1(9Z)/15:0) 1353022 1415833 1207458 1536959 1360044 1309334 1051041 863512 1014382 278671 217171 315996 362309 246576 499624 287582 293343 802377 [PE (18:1/20:4)] 1-(1Z-octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine 10931162 9116487 7634379 11365157 9630212 7264903 6968160 7534288 5775618 3042681 2791434 2132647 5162183 4683652 3978320 3615590 3293283 3025882 SM(d18:1/24:1(15Z)) 6273911 6767692 6517289 6369325 6957793 6113923 7000548 6366794 6581147 4521635 3678502 3309905 4457699 4019790 4296453 4302423 4419974 5053867 [PS (18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine 37322032 36578580 30594860 42353276 37527076 38009696 28392014 24204766 27144376 37177820 35591700 33427502 44074276 40367976 35476376 38919380 33293344 32165410 D-Galactosamine 2318780 2771256 907798 2790592 3750373 1626905 4923120 5727312 4134422 2258184 1823032 1564252 2410020 2479679 2946966 3176420 4320955 6365222 [PC (16:0)] 1-hexadecanoyl-sn-glycero-3-phosphocholine 249446864 261833696 265003632 235952176 278021920 285218560 250533136 221179728 237102528 243332096 217582976 214750512 291710016 235035136 272183392 255876752 222415568 235502544 Iridodial 709173 599343 829513 239759 292791 333852 418644 401281 600456 440074 300903 277509 273265 259855 221223 304121 220102 276137 nicotinamide riboside 0 0 106529 0 0 104319 0 0 103344 65064 72020 151978 76289 73482 116621 75290 75891 106137 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 561439 407159 295544 449450 393105 440087 547724 518555 296394 5387893 5310563 5014987 5127288 4200357 3857568 5678513 5738175 4199240 Glutathione disulfide 31730428 26904784 27646614 35115556 37157140 28150544 43866564 45991552 39586316 46523480 39529052 37285232 49456984 48905340 38986252 42785796 47151196 33405970 Linamarin 326207 213996 202449 256348 234159 212511 285527 312812 191607 0 0 0 0 0 0 90256 0 0 (S)-Coclaurine 151335.75 116017.9297 63294.16406 207065.5938 143863.0781 152876.8281 150982.7813 124536.1953 157691.5938 114881.5469 167857.6875 124599.8047 170214.8438 141464.0938 154656.7813 148107.25 133293.2344 135723.3438 Piperidine 147351.1406 215608.6563 127105.2578 256260.2188 241276.3438 275280.875 254420.625 177652.6875 272297.75 416621.9063 398657.9375 349113.7188 401717.375 341528.4688 365421.4375 416637.4688 579145.875 429308.6563 [PC (18:1/20:3)] 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphocholine 28242420 23900114 21838720 26691864 30661440 25987736 20412494 20163704 18223046 43831552 38504216 36094840 41381684 43561136 39227624 38364372 39648800 37633204 5-Aminopentanamide 79830.70313 66530.15625 64355.48047 81987.375 45595.60547 75390.30469 74854.67969 79370.20313 75927.875 118619.5781 134516.8906 131745.0156 120219.8281 127628.8672 111733.2969 137758.4531 120431.2813 181232.8281 [PC (18:2)] 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 18777162 19420798 17615162 23184376 21462686 20369800 15969800 14915414 15722123 15289511 11649111 12241901 18679578 16299593 15047521 14486434 15000515 14533002 N4-Acetylaminobutanal 614542.375 728228.375 532111.5625 846718.1875 973696.4375 960680.75 1987915 1447105.125 1532231.625 602938.6875 676954.75 996910.1875 633202.375 735271.25 418621 776112 894417.625 1099832.75 Dopaminequinone 514695.125 525156.8125 423837.375 573238.25 519701.5938 456550.6875 473796.0625 442331.4063 374690.75 492533.25 462460.7188 493497.6875 460229.2188 418156.4688 462324.5625 456210.625 440315.3125 438307.2813 [PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine 5655129 4882951.5 4894528 5501011 5281988 5320257 4747527 3863251 3371507.25 2832910.5 2707156.25 3089082.75 3819902 4193278.5 3684004.25 2849010 3026186.5 2894911.5 L-Valine 275014656 240458096 297204448 297627456 312269728 235400256 331414400 279344288 262882640 276680352 274625184 197173872 244759104 224214736 265684256 268087472 237476608 253980576 N2-(D-1-Carboxyethyl)-L-lysine 525641.3125 591826.375 424645.3438 575104.625 596138.6875 432973.9063 705898.8125 722316.75 439454.1875 1845898.75 1519792 1273645.75 1683180.875 1548375.375 1205627.25 1465886.375 1993116.375 1315186.5 NG,NG-Dimethyl-L-arginine 300116.5 192072.4375 195093.1094 272536.0938 258535.75 291020.4375 319018.0313 318231.9375 297244.8125 2902725.25 3121089 2167019 3189290 2649049.25 2758891 3197163 2884903 2713048.5 N(pi)-Methyl-L-histidine 1809323.75 2018844.25 1606417.375 2572186.25 2718088.25 2218072.5 2698007.75 2696584.5 2218701.5 2015979.75 2104747.75 2030959.5 2393001.25 2032236.625 2198660.25 2273999 2544039.75 2216016.75 Hercynine 2893728.5 2147417.25 1822276.125 23992750 19080376 15997469 20195550 18263632 14152349 54713.38281 0 0 158153.7188 134320.5469 123063.625 146577.75 0 120582.25 D-myo-Inositol 1,2-cyclic phosphate 763337.1875 684070.6875 718031.625 765441.375 661927.5 524811.0625 642258.75 656648.75 728222.0625 558180.625 470838.4063 600988.0625 939478.1875 739646.625 841033.75 1952304.75 1928971.25 1818042 [PC (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 196724896 170984944 172439392 188371408 181922480 187281600 160264608 148420576 149466512 83975712 76187840 73416880 91751640 79199664 79918272 74122696 79862808 72412208 Ne,Ne dimethyllysine 527663.8125 445139.6875 495968.0625 526965.625 470840.2188 558358.9375 390578.4375 545325.9375 571073.5625 6267025.5 6227917.5 5887697.5 6588982.5 5385519 7749343 7095179.5 5426198.5 6020332 N-Carbamoyl-L-aspartate 558044.25 625734.375 370152.7813 548317.875 513197.5938 409632.9688 520966.8438 523215.8438 361729.1875 451881.4063 328603.1875 332122.8438 554711.125 424598.5 357884.1563 503645.625 526286.5 350590.0938 L-Pipecolate 2396083.5 2430502 2353321.25 2540377.5 2325063.25 2139806.25 2790489 2621105.25 1843528.125 1472865.25 1630897.875 1289057.75 1604427.875 1422771.25 1377062.75 1393127.25 1477056.375 1330029.375 Creatine 1570776832 1220566144 1239236480 1402944128 1046632128 1090767872 1276249344 1213670400 1252253824 2629006336 1936678016 2138729344 2398092032 2113104000 1847460608 2197492224 2072734976 2081876992 [PC (14:0)] 1-tetradecanoyl-sn-glycero-3-phosphocholine 1483221.375 1407313.875 1423555.625 1762636.25 1715265.375 1667747.625 1603892.625 1365470.75 1505493.25 1433295.5 1220269.25 1274009 1791064.5 1586420.875 1762614.625 1707124.375 1397613.5 1737655.375 L-1-Pyrroline-3-hydroxy-5-carboxylate 6632251 7906884 6136740.5 10348446 11039005 10577124 12644375 13166210 10155280 14840886 15894521 13911900 15986251 15120575 18766566 17414722 17854696 17605078 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 5117292 4389549.5 3497390.25 5981942.5 5035874.5 4238583.5 5997990.5 5996270 4852890 9546202 7950344.5 5596145.5 11433875 10106236 8862993 8268945.5 8635902 6541374.5 Pyridoxamine 1298661.375 1313488.375 1042648.938 1027199.563 1032093.5 941536.1875 1054665.625 947444.5625 816271.25 978735.625 924781.3125 957005.625 874302.1875 774465.5 790058.4375 970518.125 896246.625 802902.9375 [SP] 3-dehydrosphinganine 80551.20313 92779.99219 68764.9375 101268.0781 49898.08594 80455.21875 109504.4922 111754.3125 90828.07813 2160247.5 1917796.25 1809295.25 1899608.5 1472288.25 1568129.125 1561161 1729410.375 1667497.875 S-Adenosyl-L-methionine 930658.4375 888706.5 801495.5625 468858.8438 447709.25 432456.9375 575642.25 502714.4063 553784.25 1599502.625 1522367.25 1541793.375 1181485.125 1209299.125 1114145 1448050.125 1405693.75 1235197.375 Ergothioneine 173540000 130992344 112672920 144042784 113477480 102150056 59605560 47758696 41056336 0 0 0 332040.4063 358353.8438 286820.875 309687.75 261074.1406 111449.3672 [PC (16:0/18:1)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine 174449040 153986496 150986128 150413472 145275328 153797744 157345152 141849472 141529600 194963168 179342288 163114272 186845296 161389408 164813616 175691664 177970640 169407072 Imidazole lactate 757706.9375 823617.1875 600249.5 692913.6875 721936.375 537938.125 735041.625 507465.6875 488613.9375 544367.625 553608.8125 465550.125 642316.0625 495336.6875 455837.2813 582686.25 539298.6875 509419.0313 (Z)-4-Hydroxyphenylacetaldehyde-oxime 189442.6719 207446.2031 197524.9063 266929.4063 287429.5 311809.8438 480499.5313 338570.6875 348791.3125 303610.4375 246776.2188 260303.9531 369527.4688 304534.6875 305722.375 335062.3438 309997.75 342676.25 CDP-choline 994239.5 983864 768167.8125 1049379.875 1017887.313 930193.75 925850.3125 944884.375 715013.8125 30216744 25214812 23065220 32171464 25643808 25491702 28320740 26653176 25119736 O-Acetylcarnitine 179424976 176559984 153716368 152052368 154889136 143421872 165672864 122185920 129349728 722451392 669083712 638135552 762306368 718904768 663063936 671375680 827088960 598276544 N1-Methyl-2-pyridone-5-carboxamide 690250.0625 838070.625 628750.4375 956289.5625 983849.0625 716837.6875 954048.6875 720376.0625 916788.875 731043.4375 589002.25 807924.5625 905591.125 893643.625 832975.625 723736.75 846770.875 854513.0625 N6-Acetyl-N6-hydroxy-L-lysine 385121.0938 834457.25 335573.4375 1174849.25 1789399.5 1096424.375 2289618.5 2449400 1834755.125 1261567.75 1380282.875 1172955 1869954.125 2077311.125 1729808.875 2229986.5 1894533 1885857.5 4-Trimethylammoniobutanoate 151606928 129630496 121064344 153849872 130909912 117696624 127082912 128515136 103132144 143138832 97788984 100872736 122088552 106583080 84575392 96456488 90425984 89440248 1-Methylnicotinamide 109288.3047 103781.9141 117387.1172 136444.5781 116544.0234 113533.7109 119084.25 136591.8906 125267.2734 50784.32813 48094.95313 55075.06641 54448.14063 59647.85547 53405.82813 59247.07813 54979.15234 58095.59375 L-Tryptophan 28165536 45657096 30585040 43682464 52471880 36002124 37129476 41426116 37371376 29515370 30314096 27646726 30916640 35120852 32080674 40166664 36180212 38541396 5,6-Dihydrothymine 26610526 21822192 18684630 22016928 22023896 17765516 27973630 25208990 22239488 55703900 44316512 42268036 48214784 44252976 35774060 50869464 45210576 38702688 3-Butynoate 866699.0625 797764.875 692194 766286.625 901021.3125 702718.3125 922795.9375 655029.1875 597398.5 3454555.25 2926103.75 3322104.75 3779203.75 3830262.75 2935040.75 3020952.25 3309350.25 2560322 2,3,4,5-Tetrahydropyridine-2-carboxylate 1935207.5 2109953.5 1597063 1694557.625 1701875 1610083.25 1614991.75 1535449.125 1635904 1720607.75 1495888 1452354.375 1881444.5 1554777.375 1671608.125 1657968 1799330.5 1928220.625 UDP 305209.9688 308110.125 274839.0625 255560.5156 254515.9375 257415.9688 241255.4531 242277.4063 222865.5313 2253318 1819853.5 1697424.625 2018138.125 1941213.375 2057564.25 2190562.75 2315448.5 2093187.625 N6,N6,N6-Trimethyl-L-lysine 15894186 19205772 13281013 15225351 17349372 14105104 16508604 14503407 16265909 120428416 113749712 93435944 142387968 113639648 110483416 123969880 93660800 107176064 gamma-Glutamyl-beta-aminopropiononitrile 1469068.625 2444678 1481663.625 2389397 2681423.75 1918845.5 2747252.75 2342765.75 2463858.25 2578728.5 2024889.375 1846971.75 3452151.25 2258508.75 2520796 2792991.25 2552558.75 3093641 SM(d18:1/22:1(13Z)) 304371.5313 352510.6875 278817.9063 271503.7188 259275.4063 275729.125 354708.3125 278565.2813 293315.3125 244131.7813 148011.875 205168.5 235453.7344 180083.8125 198086.9063 216861.875 153698.7969 239402.6875 5-Methylcytosine 262311.9063 299711.0625 259772.8438 323827.75 333850.7813 292784.5938 357377.5938 332658.8438 284278.0313 213813.0156 266351.25 246107.9844 321951.6875 202183.2031 332876.1563 250846.5781 300512.4375 339763.8125 Choline phosphate 29657888 22992704 18681872 17994288 16995980 13101924 27973832 23364030 21293774 233725952 262211696 203696848 216842192 243389424 178290576 278260864 240600464 191167664 Riboflavin 0 97379.89063 154429.0781 118699.2969 266480.5625 243006.4531 244878.3906 129971.4219 287704.4063 97528.08594 87828.55469 90736.36719 335346.3125 240102.625 233415.2656 214727.9219 233508.6719 264544.125 Biotin amide 2692779.25 2354420.5 2148559.75 1810635.625 2042399.75 1294488.5 1041736.875 1493965.875 1534871.375 0 0 0 0 0 0 0 0 0 3-Methoxyanthranilate 807073.5 813992.3125 722068.5625 715103.5 795164.5625 664739.75 810214.875 743601.625 840153.3125 564845.875 502911.4688 561645.125 628191.5625 586213.8125 678066.3125 624811.5625 616552.25 646015.6875 D-Galactosamine_2 363246.375 442060.875 343119.1563 381851.75 396659.375 313480 334743.7813 344960.9063 302204.7188 86949.1875 95468.05469 84013.49219 90560.3125 78479.02344 109330.1563 90901.85938 79115.52344 99899.03906 N-Acetyl-aspartyl-glutamate 0 0 0 116299.5078 107813.2656 91319.21875 94544.60156 110480.3984 78394.82813 79488.67188 70207.59375 65877.91406 157537.2656 163177.0156 135511.5938 214654.2969 195150.2813 216986.125 [FA (20:5)] 5Z,8Z,11Z,14Z,17Z-eicosapentaenoic acid 347999.3125 457509.0938 580149.4375 302362.0938 489553.8438 566636.875 393315.0938 487691.7813 707206.25 1524082.875 1233638.5 1327073.375 922791.875 1183421.5 1454225.125 1406991.125 1296688.875 1543361.375 O-Succinyl-L-homoserine 905098.25 932669 702673.4375 1746584.5 1368617.125 1132500.5 3463029.5 3228146.5 2219225.75 6348154 5222810.5 4592614.5 7320338 6117489.5 5454164.5 13968182 11152600 9668679 [FA] O-Palmitoyl-R-carnitine 36640252 27895088 24568682 26828424 26901498 31485452 24373644 24756508 21406474 6113737 5644846.5 6856399 7002366.5 5665290.5 5404601 6146378.5 5197119.5 5476654.5 sn-glycero-3-Phosphoethanolamine 1513179 1198495.75 1407008.375 1291469.75 1148394 1265021.125 1369977.125 1345427 1333494.875 570086.4375 691757.125 936399.6875 477471.9063 589567 746515.125 587276.9375 621686.375 799828.5 FMLP 0 0 0 0 0 0 0 0 0 984292.625 980453.9375 852387.75 1622707.875 1324388.5 1252895.25 1258457.875 1671273.25 1165702.5 L-2-Amino-6-oxoheptanedioate 0 117157.125 178618.9219 112703.7266 48528.59375 157932 133791.9063 172260.875 149018.125 44497.67969 0 184852.8281 0 48138.09375 145149.3125 53358.07422 55847.07422 226160.8438 Imidazole-4-acetate 973505.5 861737.3125 820199.9375 595338.5625 476956.5625 408754.1875 456194.3125 467168.9375 355489.0938 474634.7188 456068.9688 424222.5938 387772.9063 358079.6563 332801.9688 555497.1875 445255.375 395983.875 Acetylcholine 0 0 0 0 0 0 0 0 0 18519952 16943172 14995450 18726606 14741740 14647143 18191408 14937209 15795206 L-Methionine S-oxide 51152700 43200144 42422276 20156862 18657458 16986302 46210024 39270640 35431596 130782120 113050920 93249112 72885520 55160376 58578564 94551032 87676248 72864152 N6-Acetyl-L-lysine 4683759 4104757.75 3229541.25 2614109.5 2484615.25 2448889.5 2648195.5 2553084.5 2128786.75 3792381.5 2861136.75 2348927.75 2832454 2362562 2151510.75 2988669 2945215.5 2266927.25 5,6-Dihydrothymine_2 17707.40234 45690.36328 28954.5 33559.95313 42485.89453 59602.65234 28785.26172 37117.80859 69430.9375 70683.14844 75239.03125 67651.39063 51179.57031 30380.69336 59179.45703 24462.10742 68324.67969 55645.80859 Lactosamine 575957.125 412164.4688 418271.875 630792 498806.6563 419129.0938 2286703 2241974.25 1565443.5 556209 495213.0313 330682.7813 662186 517964.875 374909.6563 1973875.875 1694178.25 1551635.25 O-Succinyl-L-homoserine_2 42037.26563 78160.625 50579.40625 57891.69141 100917.0859 84419.60156 91269.125 90657.0625 71246.32813 150191.4063 133418.3281 133026.3594 137857.5 125341.0234 96998.21094 251296.9219 227910.2031 214661.6563 Ectoine 738835.1875 685178.25 808761 524021.125 666113.5 725294.75 1000759.625 913720.1875 943194.375 1655924.375 1724763.75 1541914 1392757.875 1382305.625 1758215 1788031.625 1853131.625 1648275.25 7alpha-Hydroxycholest-4-en-3-one 4409165.5 5183989.5 2773037 761553.8125 798223.75 875398.375 9495081 7460331.5 8065417.5 4959518.5 3872758 3375225.25 3473864.25 2459696.5 2049225.875 4859050 4368144 4319692 6-Acetamido-2-oxohexanoate 353433.2188 734695 623816.375 713381.8125 732057.6875 662794 1165448.25 1584208.625 1210874.75 928427.25 1104115.125 1057651.25 993091.8125 1168421.375 1182600.75 1930644.125 2014538.875 2064744.125 Urocanate 348257.8125 392663.75 891359 317042 321287.0313 799214 311950.0313 200541.9531 743812.4375 354780.5625 238214.5 678907.5625 423436.5625 338483.9375 773773.875 1457521.75 1076968 1503409.625 Protoporphyrin 0 0 0 0 0 0 0 0 0 1758375.25 1488833.25 1144585.125 1953405.5 1596025 1470116.875 1711154.5 1618151.875 1700131.25 4,6-Dihydroxyquinoline 66005.875 0 59213.91797 107746.1406 179563.0781 102061.5156 665561.0625 493115.3125 590488.8125 263157.5938 242716.8125 232611.2656 79640.39063 95785.27344 96149.67969 125101.8359 232299.3906 102966.7656 O-Phospho-L-serine 0 0 0 0 0 0 0 0 0 385137.5313 337980.3125 401045.6875 385416.6875 349129.0938 324775.9375 369370.5938 417068.2188 484645.9375 D-Glucosamine 6-phosphate 0 0 0 0 0 0 0 0 0 319568.5938 202611.9219 261502.3125 238100.7344 249869.0469 231602.4063 262957.75 250665.0625 214532.7969 Homocystine 0 0 0 0 0 0 206385.25 172643.4375 94859.04688 0 111472.3438 77126.89844 107792.9219 200073.0469 198115.9063 244744.5625 214393.25 114330.3125 Deacetoxycephalosporin C 0 0 0 0 0 0 0 0 0 327174.2188 273127.75 253142.9531 229994.3281 186669.2031 205603.125 242358.2344 238032.7344 221328.375 CTP 0 0 0 0 0 0 0 0 0 445635.4375 405429.625 342743.7813 354426.9375 474593.1875 525350.875 514581.2813 486058.1563 482204.2188 Maltose 0 0 0 0 0 0 0 0 0 399816.1563 375126.8125 320039.6563 394727.6875 364284.4688 291251.3438 453306.9688 341958.25 304443.0625 CMP 0 0 0 0 0 0 0 0 0 678558.25 840295.5 706671.6875 884722.4375 906061.8125 600266.0625 784941.5625 632724.4375 597823 N1-Methyl-4-pyridone-5-carboxamide 0 0 0 0 250685.1094 77332.85938 388143.9688 361332 324061.9063 0 0 0 0 0 0 0 0 0 Calophyllin B 0 0 0 1455049 1735921 1611338 4030601 3123295 6345711 2395559 1764756 3297360 363869 322072 599230 1541665 897553 2049108 Glaucarubolone 0 0 0 0 0 0 0 157113 115547 2153067 1811981 1530255 2174305 1844549 1700665 2055459 1881492 1491795 Ala-Lys-Asn-His 0 0 0 0 0 0 83855 0 86326 452609 581703 481288 493483 402578 364233 434010 452314 417682 [Fv] Desmosdumotin C 763110 741633 659251 27123352 21601156 22560264 794265 860949 889236 26258458 22109646 20222636 25593610 21885048 20920740 15055188 14954757 13945789 Glu-Arg 0 0 0 0 0 102176 0 0 126446 0 0 0 0 0 0 0 0 57943 D-2-Amino-hexano-6-lactam 511653 497693 401407 408171 421867 367929 564648 494008 400968 1817591 1705441 1207085 478834 408760 492463 424125 373776 513592 1-5-diazabicyclononane 127072 184695 146747 113889 115535 154063 146645 106588 156626 1046498 1223336 972510 185290 131924 159265 149027 142013 167750 Methyl cinnamate 1786301 1833488 1534793 341876 262916 238581 231941 151715 172258 235674 234144 203067 153211 242790 176922 479974 398986 353449 2-monooleoylglycerol 1095433 723100 685763 858492 694948 753678 649596 844595 793122 337553 557694 207491 281491 285171 273814 587634 289367 513536 Daminozide 0 0 89256 502921 452091 450901 1900737 1466942 1732293 1684122 1586730 1882413 352756 251588 345880 826516 635617 963057 DL-Methionine sulfone 0 0 0 0 0 0 59990 70195 0 397581 417498 332008 279962 316730 327855 410257 388516 324102 Hexanoylglycine 300166 395422 455649 579810 654371 487118 647758 537794 560590 821185 621076 767945 769932 628137 539544 660131 563670 554638 Urethane 0 103470 74946 0 110324 84078 0 102182 70760 182799 235330 149147 212815 129511 180647 205590 195802 219272 [ST (3:0)] (5Z,7E)-(1S,3R)-24-nor-9,10-seco-5,7,10(19)-cholatriene-1,3,23-triol 168093 98875 114311 264289 114866 137943 177053 105486 107650 1330640 1085128 947279 1007497 662849 897970 1054386 999674 1046212 Bis(2-ethylhexyl)phthalate 107840576 99174624 74196152 167651584 156066080 148337712 115141944 126416208 103684104 204682256 178028720 158095536 195615664 174639232 178783504 161417376 144452016 146312640 a Cysteine adduct 469609 392240 254912 1226033 1216517 632634 1490487 1074693 884859 274362 190059 133301 505202 372628 245160 490527 379535 235812 Tetrapentylammonium 1040927 1010482 839989 1727593 1276252 1486930 782104 710174 627331 75074128 69205400 65649192 23682192 22574416 19838204 21125160 20472558 18965246 [ST (3:0)] (5Z,7E)-(1S,3R,24R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol 1247172 1295131 1019860 1575461 1628332 1365552 1180678 1209128 1018183 1251735 950841 892120 1150146 1174452 821566 979008 922256 1071311 Lys-Lys-Met-Pro 50409 88933 69339 141223 179990 207193 0 27123 0 149927 183994 165711 85283 221372 221977 0 0 58095 3,4-Dehydrothiomorpholine-3-carboxylate 629112 841464 692684 1599068 2056171 1840370 995807 1109342 1153374 315489 300804 350413 559016 539041 669190 516576 518746 614108 Medicagol 20982516 26591928 16577289 34140204 30882374 30059244 25931442 27907506 23739022 36890840 30643556 28809890 35242160 31836640 33373672 34608884 28827718 29053812 Arg-Leu-Asn-Asp 0 554350 611872 1112973 1263541 1959730 899210 902721 1328962 0 0 0 0 0 331225 0 0 0 Leucyl-leucine 411062 238948 243031 212265 310832 288416 359478 208521 177745 283184 211621 258504 304993 324689 300165 239321 223078 251536 LysoPE(0:0/20:5(5Z,8Z,11Z,14Z,17Z)) 1474936 1618741 1418551 1245941 1026413 953370 864172 888803 776631 8472924 7121922 8055071 6476851 5296030 5681333 6278660 6613682 7190548 Dasytrichone 2902441 3024196 2316154 14695866 15166760 11716895 53163976 39038904 41504448 31533056 24182296 26959268 4370964 3452684 3786536 11108598 11249087 10936922 a Cysteine adduct_2 10943724 16043790 14327902 26990824 31999508 31150814 31289884 44499184 37308020 2823537 4265670 3676658 6389659 8214939 10207231 6634287 10070502 9960006 Cys-Met-Tyr-Tyr 462630 431314 421775 2641895 2682648 2134229 0 0 0 839768 703213 646789 1486220 1494035 1469614 219213 193350 220428 [PE (20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine 17455934 17023924 15411648 12863917 12032077 14144465 11892718 10938820 10558869 83078168 76721904 77109680 74964568 65558148 63633760 70197408 66263208 70085136 Asp-Cys-Cys-Ser 319346 251217 213664 422567 458956 387516 1413497 1449914 1283090 927253 900104 848339 1537926 1018966 895558 1285749 1389476 951510 LysoPE(0:0/22:4(7Z,10Z,13Z,16Z)) 5902040 6146136 5519091 4698366 5055140 4595901 4168551 4046944 4026248 32226144 30042080 31394264 27177896 26434840 26532562 28518050 26943534 27112370 Casein K 515396 728511 795223 867531 1087534 1351652 565324 658755 668703 416629 406990 590683 741033 623036 1008813 584309 548470 790079 3,4-Dehydrothiomorpholine-3-carboxylate_2 264538 334675 533905 678948 791965 1437916 592952 496249 810769 161912 119322 220568 290718 253676 421733 218069 281428 402589 N-acetyl-(L)-arginine 330410 419857 359954 408116 589065 380488 603159 684808 615061 534654 434705 599070 535838 457004 463266 716976 611403 695834 Asp-Gly-Pro 331730 208418 209295 761242 751160 689843 1042797 1007763 799443 631373 473876 508458 882850 604184 612177 724649 709433 671224 1-deoxynojirimycin 425236 377384 336342 540428 577674 464968 283831 423043 378864 632405 816820 690261 442078 502638 474250 439257 446993 385795 Met-Met-Val 18024574 17236836 14566587 160013472 149242496 118364632 359011968 319318496 290856608 61197504 45894940 37608956 108596808 91382688 85361712 204681712 188679568 201866368 Phe-Gly 436340 737718 939182 863146 1149251 1424980 415219 734377 978708 243827 276413 318736 376144 495383 548251 323799 396843 375612 (-)-Salsolinol 0 0 0 0 59054 0 90707 0 0 0 63732 84634 63192 0 69480 0 68097 71158 O-Acetylneuraminic acid 1709122 1368427 1123908 3369354 2785639 2238462 6266135 5407981 4522331 2040685 1704086 1465703 2202385 2296560 1685076 4048259 3720306 2807390 beta-Citryl-L-glutamic acid 984806 800465 749325 1663122 1190054 1311355 1526228 1425486 1404434 167414816 161245616 130608120 191041072 171481248 152345040 177023104 162168400 143494240 Epinephrinesulfate 102227 0 0 166941 197885 133420 316924 305823 191642 0 0 0 82057 54533 64244 81214 85039 95303 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine 35304268 35716176 46694132 32445870 38865160 45705024 35980624 32307456 39416984 34754276 32545654 23074592 33513398 30130512 42337040 34520376 36674656 44769112 Asp-Asp-Gly 440066 299823 218754 454007 415570 265920 477478 427521 279611 8910595 8384915 5955645 8169140 8027023 6536315 9847227 9298133 5731819 L-Lysine 1,6-lactam 745766 653189 596804 2098521 1709110 1753469 5947978 5263082 4784746 2809699 1963429 1936411 809007 672790 628988 1122641 1175368 1182085 [SP amino,tetramethyl(4:0/18:0/3:0)] 2S-amino-5,9,13,17-tetramethyl-8E,16-octadecadiene-1,3R,14-triol 827657 748923 523078 297873 354290 264783 999977 838128 1035070 639852 589322 544257 339382 403290 494977 663743 603677 622659 N-succinyl-L-citrulline 664426 1085394 450533 3978766 4801975 3574972 9752833 8353131 9388352 1989479 1417425 1410505 1083780 918035 993339 1720381 1487680 2016068 Tris(butoxyethyl)phosphate 1980875 1523284 1623624 2053624 1836985 2094453 3275980 2201020 2788713 2391830 1822354 2070919 1734795 2160238 2102487 1665029 1709503 1855893 Gly-Pro-Ser 103132 307249 208566 457138 621320 422974 1018734 1242208 813581 410084 393490 237279 659134 461364 673056 659011 706547 670294 Thalicsessine 4943629 22284598 8391404 35253660 49467132 32797236 44314072 62951204 50831588 36537532 41454176 35118672 51558740 55388756 56195408 63749484 59204020 73620744 L-thiazolidine-4-carboxylate 5859874 9732159 6106577 15507637 21499966 15240579 15333585 12377182 14801046 5856346 5096017 4995252 18496900 14951753 17278666 13796206 13456812 16481832 4-PIOL 710734 551931 610576 508988 489400 536438 517213 497112 444762 525192 478162 477013 523546 398993 522653 510264 516592 440898 Pro-Ser-Ser 1534307 1374721 1202110 1406527 1311380 1305355 474478 626645 746967 478549 483519 483615 601700 456753 391395 675596 535974 548899 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 3273768 2252070 2217745 2825726 2735583 2070589 3122360 3225245 2469492 2939107 3077807 2285976 2954766 2182477 2416834 2887504 2809571 2586382 Ala-Asp-Cys-Ser 964485 984091 963554 985016 988495 918149 951018 933909 864158 3629262 3762637 3598786 3744937 3687727 2860208 3680765 3544181 3406102 Glu-Glu-Glu 0 0 161567 0 0 132272 0 0 122784 222625 217995 347511 186726 265117 350489 254270 300876 305629 Slaframine 6503340 6017557 5556315 6363274 5758263 6447434 5799339 4370162 5348110 3467283 4037519 3009512 5386855 4506982 4794511 4315068 4886228 3832473 N-(3-acetamidopropyl)-4-aminobutanal 75027.75 67684.03906 67587.60156 62441.80078 61881.60938 56465.05469 80737.0625 71491.70313 50003.04688 195463.7031 190004.375 172128.7031 85417.24219 64481.49219 134026.3594 161640.5938 216353.9219 206603.2031 Cyclo(deltaAla-L-Val) 779500.75 636839.3125 746798.625 580029.625 692825.9375 633719.1875 587234.375 502618 535708.375 639570.625 609412.9375 557423.625 481105.2813 476540.1563 664694.5625 572238.9375 602139.9375 484167.7188 Phenylethylmalonamide 793716.4375 1372968.625 1451347.75 1588078.375 1960966.75 2866703.75 790341.0625 1343809.375 1739457.875 238626.5156 422545.5313 449869.25 608612.4375 923851 980028.5625 554823.1875 573543.875 990987.6875 Ala-Leu-Lys-Pro 536195.8125 487669.2813 372157.4375 419842.125 515107.9688 428499.9375 618904.1875 510525.0313 466697.5625 1368313.625 1184615.5 1168970.75 1493695.625 1453591.375 1400429 1497006.5 1172630.25 1318194 N-ethylsuccinimide 3197620.75 3051348.75 2994325.5 3781392 3683521.25 3379147.75 5129713 4140609 5189757.5 4739441.5 3489154.75 4002617.75 3644912.75 3101358 2848879.75 3523055 3326817.25 3490504.75 Elaidiccarnitine 37291208 35331092 33946856 37920396 32589658 31541910 29375022 30814488 29387132 5406363 4085449.25 4414734.5 5143006 4781499.5 4494035.5 5314823 4637079 5114815 Homoarginine 43551.03906 36198.49609 30997.94531 71136.89063 86944.96094 63637.35938 185458.0625 166511.9844 173388.5781 118069.1406 103284.0703 111615.4844 115768.2734 110079.1094 101049.0078 121619.2188 90775.1875 123482.3594 Lys-Val-Val 912735.5 1657013.25 1526489.125 1577966.75 2196529.75 2530402.5 1198086.875 1276395.625 1683763.25 386548.4688 470859 564529.75 682797.6875 928406.375 918232.3125 614288.6875 808453.1875 999430.6875 Asn-Leu-Asn-Tyr 15756575 11424476 11511656 16047370 14525220 15110763 13668970 12322742 13167937 1607947.5 1679298.125 1103045.75 2782781.75 2450560.75 2256617 396424.0938 340828.75 346962.2813 5-guanidino-3-methyl-2-oxo-pentanoate 497481.375 761344.5 842223.3125 1294893.375 1500482.75 2089607.25 653581.4375 969313.3125 1404219.125 982286.375 1274718.5 1397525.875 2120356.25 2728295.25 2748293 1743592.375 1827068.375 2094055.75 Glu-Thr 2059444.75 1646152.875 1307628.375 2219107.5 2004047.5 1923611.375 1912185.75 1866826.25 1399660.875 2368301.75 1834468.75 1520447.5 2012302.875 1524992.125 1785334.75 1866974.375 1651877.5 1782832.375 Leu-Lys-Pro 23622442 17923112 13397881 17385180 15092963 13346228 18216552 16768835 14331170 5788592 5709399.5 5046968 7784210.5 5680029 5415814 6155395 5724910.5 5025729.5 N-(octanoyl)-L-homoserine 1019281.375 791465.6875 728943.4375 819869.125 674366.0625 653952.1875 962407.9375 800186.25 789218.6875 2648177 1805184 1620325.75 2010434.125 1711784.625 1685358 1725890.125 1812071.5 1943512.25 N6-Methyl-L-lysine 117514.0469 97344.82813 178251.4688 150062.9531 100869.5547 229282.4219 114545.2109 111643.8828 194745.5938 391524.4063 330982.9375 582230 382405.625 272315.4688 385627.4063 385331.5625 334470.9375 414605.8438 Thr-Ala 6585523.5 5238532 4646797 5310641.5 4745071.5 3807911.75 5220227 4854513 3898776.25 73361008 63784828 52747032 79839224 68292176 49551648 70780936 58772324 55976196 Lys-Val 11123116 9936453 9990933 10619162 11004947 9987087 11632040 11474184 11001009 36157740 31457320 35329316 35381744 33675412 30940104 36132908 28188400 33377036 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 357847.1875 535968.5625 270380.625 529301.5 718172.875 475134.8125 764054.5 568905.125 813162.4375 316712.9063 309795.7188 253673.3594 716203 516809.0938 458261.375 585383.8125 499826.8125 600942.625 [FA amino(11:0)] 11-amino-undecanoic acid 512452.0625 432903.5938 456317.1875 442265.1563 420014.8125 336931.9688 525719.0625 439513.2813 518986.5938 428814.4063 524252.2188 335649.2813 389374.2188 366601.875 418341.2813 529232.25 457219.25 440662.5625 Arg-Asn-Pro-His 147376.3906 191178.2344 227816.0781 172869.8125 184857.4844 155439.6875 165969.8281 141144.375 163840.2656 580130.9375 730525.75 796515.4375 614065.4375 665029.25 615611 629889.8125 693184.9375 809459.25 Tributyl phosphate 2717355.25 2637639.25 2421600.5 2362398.5 2241203 2484478.75 1948894.375 2621673 2126669.25 1646282.125 1755842.625 1807471.125 2197288.25 2384258.5 2018844.625 2216091 1921804.375 2531702.5 Leu-Pro 25561608 27509408 20247572 20247246 20337562 15602889 17086616 19697658 17033108 18747956 19687212 15304182 16745509 17808062 15275667 17962238 15357764 16112915 1,2-dioctanoyl-1-amino-2,3-propanediol 0 0 0 0 0 0 0 0 0 0 0 0 0 159334.1719 0 0 186484.2656 148523.4688 1-deoxyxylonojirimycin 241297.6406 231038 282701.625 167306.7969 219478.5625 234239.5469 190281.5156 205031.9688 201467.3281 4350904 4563208.5 3317803.75 3740363.5 3744055 3264032.5 4159465.25 3634798.75 3679217 Asp-Pro-Ser 463744.5313 1506850.375 1577791.5 541219.125 1403085.625 1855304.5 824307.625 3727192 2924347 140633.75 918467.0625 1222185 378163.1875 940064.5625 1342066.875 674510.3125 2244787 3183494.5 Tetradecanoylcarnitine 1206705.625 1052247.125 1179720.25 1313147.5 1356012.5 1134554.5 1261021.625 951884.625 934869.5 708500.625 725460.3125 598013.3125 773900.5625 666043.6875 582573 595643.8125 675630.1875 482152.7188 [SP hydrox] 6-hydroxysphing-4E-enine 500761.9375 581943.3125 435930.9688 429540.2188 471662.0625 466764.5938 603189.8125 421330.3438 290496.4375 552960.8125 222458.625 325681.4063 675750.25 352465.6875 382171.6875 943275.1875 956344.875 781468.3125 Methyl 2-diazoacetamidohexonate 3560618.5 3189998.25 3374398.5 2983252.75 2903888 2663716 4339636 3352051.5 3550561 0 0 0 0 0 0 0 0 0 1,6-anhydrous-N-Acetylmuramyl-tetrapeptide 996437.4375 812795.4375 714942.1875 781027.875 596855.5625 701315.5625 292946.5938 199720.5156 174110.1563 0 0 0 0 0 0 0 0 0 Cyclopamine 4854864 4342895.5 3836713.75 10477169 8257435.5 8206945.5 7086612.5 6567519 5559617 4591700.5 4124868.75 3949899.25 35057404 35511868 29577750 6369102 6384913.5 5872939.5 Pro-Arg-His 553635 466168.1875 433011.375 549060.5625 544640.9375 393890.75 673325.8125 640147 431458.0938 748950.625 575164.125 445860.4063 621696.375 679639.6875 510912.3438 682892.875 589084.375 622779.375 4-Hydroxy-4-methylglutamate 612815.4375 577099.75 473594.4063 549783.5 611607.875 448378.4688 474149.4063 489279.9063 498547.875 647336.375 562586.9375 607284.5 628093.75 621070.3125 626263.9375 727414.4375 757669.4375 725303 Fructoselysine 323847.7813 444799.25 541851.6875 1034743.5 1236610.75 1430991.125 2110471.75 2717925.25 2776785.75 736838.75 955121.625 1252141.75 1059224.75 1564052.375 1517158.875 2847005.5 3245929.75 3355967.25 [FA hydroxy(9:1)] 4-hydroxy-2-nonenal 1306562.5 1108705 1073473.75 702606.0625 734659.625 644504.75 690648.375 725826.3125 1146064.875 497920.25 472655.1875 614449.625 672530.3125 570330.75 829934.25 629689.125 552350.1875 524674.8125 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene_2 4421804 3662150 2792353 4115471.25 3401090.75 2774088.25 8720293 7663551 5563799.5 9255776 7283348 5898965 6482644 6205297.5 4815881.5 6000792.5 6606878.5 5201538.5 3-(Dimethylamino)propyl benzoate 785297.625 542963.0625 432537.9375 487797.2188 484252.5625 503302.125 592031.0625 476951.4063 488486.1563 528120.4375 0 456143.4375 1135839.375 985086.5 765131.875 846431.625 969983.5 1042337.938 Hexanoylcarnitine 0 61768.71484 0 49822.24609 33354.64063 32214.87109 0 0 0 324957.8438 317611.5 376902.5938 261939.1875 259052.4844 303947.0625 347537.125 308861.7188 289228.1875 Hydroxybutyrylcarnitine 1291373.625 1147509.75 1123230 1255035.25 1113671.375 811737.625 978696.625 849289.75 847618.1875 1826850.5 1630488.125 1362340.875 1892942.375 1617603.125 1645531.5 1790180.5 1579468.875 1689505.5 [PC acetyl(16:1)] 1-(9Z-hexadecenoyl)-2-acetyl-sn-glycero-3-phosphocholine 605017.375 546298.9375 598658.8125 435205.0625 587910.4375 315879.3125 1146367.625 935417 1337335.25 2930124.75 2783600 2947679 3237593.75 2571631.75 3027864.5 3010343.25 3251750.5 3073784.25 L-Homocitrulline 818898.6875 606409.1875 595948.875 633914.4375 621438.75 585526.5 577774.5 470834.8438 408144.2188 0 0 0 0 0 0 0 0 0 cis-5-Tetradecenoylcarnitine 303213.375 204585.0313 355744.0625 335238.1875 295927.5938 235363.8281 260263.9531 244021.3906 277516.7188 391915.75 368015.125 313944.25 516334.7813 310251.1875 338751.4063 304591.75 442171.25 333193.625 Thr-Cys 572522.375 632857 492524.2813 433141.3125 354651.9688 463139.4063 1123587.375 1282751.75 1242584.875 4134486.75 3339338 3253196.25 2224910.75 2125571.25 2095729.125 3584654.25 3264765.25 3281469.75 N-Nonanoylglycine 718784.4375 598957.0625 728385.875 678815.125 713199.4375 455837.9063 604248.5625 477298.9063 590032.8125 659622.625 514339.0313 558671.875 505368.5625 498281.9688 599047.0625 478957.125 385008 381240.9063 D-Pipecolicacid 523005.9063 689756.5625 563174.3125 796913.9375 935071.125 655462.5625 782901.3125 804091.875 858472.375 886993 758790 751297.75 965498 1003012.688 875283.625 800597.3125 815854.5 885265 Ile-Pro 13393134 13639135 13508253 12041312 12513939 11391172 14246802 11917554 10697328 12243756 12164815 11189561 12630891 10047133 11887509 13719285 9899654 10974542 [FA methyl(4:1)] 3-methyl-2-butenoic acid 501404.25 567334.5625 482062.4375 496228.75 331972.0313 317686.7813 426700.9688 370315.7813 390949.5938 1120515.375 925965.6875 969355.6875 943648.6875 842859.5 841334.6875 1098931.75 862031.625 853454.5 Cerulenin 5058248.5 5298694 4470709.5 3823649.25 3383235.5 3062481.5 4378245.5 3701958 3249236.75 1137491.625 1086410.25 1014495.938 1175882.25 1235171 837193.375 1066239.875 971378.375 806143.9375 Lophophorine 550538.5 804366.25 370390.875 308507.75 376792.5938 405526.5 1296062.875 1207642.375 1078895.75 547568.5625 395031.5938 434195.0313 373498.25 0 0 449892.9375 460389.8125 417932.0625 Bendiocarb 317418.875 141911.5625 123937.5625 254698.7656 313289.8125 192291.4531 642799.3125 599922.3125 543104.1875 339479.7188 292911.6875 214849.3438 475309.7813 289975.6563 320039.9063 397716.9375 291707.75 298080.7188 Indoleamine 67641.21875 157906.6094 178626.8438 155848.8594 161726.7031 128251.2266 65174.9375 131316.1094 0 92277.27344 178617.6406 79914.36719 46491.69141 85072.125 66973.73438 173340.4219 63120.67969 183158.5156 N-Decanoylglycine 1201267.625 853086.1875 913584.75 800712.0625 503196.5625 602965.8125 2149445.75 1905005.5 1761866 922514.875 850993 1256296.625 964012.0625 647308.8125 738585 1429485.25 1065497.125 782013.3125 psicoselysine 339066.875 230215.4531 430623.6875 890318.8125 533709.875 1052066.875 1781554.5 1456752.75 1902861.125 693643.375 520388.3125 936378.625 1245660.625 755702.6875 1150758.25 1918753.375 1337352 1970785.25 O-Butanoylcarnitine 1453181.375 1379940.5 1378705.875 1866085.625 1271278.25 1368812.375 1467152.25 1140233.25 1585219.75 1595731.125 1839454.375 1405273.25 1848317.75 1751554.75 1636555.75 1742011 1501360.375 1635543.625 N-dimethylethanolamine 336939.4688 257581.5469 308370.5 327936.5938 313495.0938 321207.5313 341013.25 242653.7188 284209.3438 271614.9688 232544.7813 216305.3281 295436.5625 242950.0781 240096.8906 301242.4688 283017.9063 243188.6094 N-Heptanoylhomoserine lactone 225243.5156 273232.4375 254585.6094 210176.6875 189372.875 265786.375 375806.1875 364451.9063 529609.4375 454404.375 330859.0938 418664.3125 375994.25 355667.5313 322950.125 422916.9688 333712.4688 413012.9688 Stachydrine 83301576 97464176 81091632 56850016 62490456 58625060 52503988 47512976 44125644 1673132.75 1624290.125 1712901.5 1747764.25 1565319.5 1969273.375 1756321.125 1618606.125 1733107.625 5-Hydroxytryptophol 479774.9375 588937.25 459032.75 425185.9688 464043 502323.5 793847.625 805440.1875 776008.75 638510.625 671534.6875 616331.375 628881.125 599767.6875 643009 737972.1875 770607.875 700863.75 4-(1-methyl-5-hydroxy-2-pyrrolidinyl)-3-oxobutanoate methyl ester 295609.9375 258368.7031 255264.5156 432085.7813 332451.5 316471.1563 550545.375 529141.3125 504675.875 335801.0625 248237.4531 297280.2813 343592.375 327805.25 447089.875 339007.625 401351.9063 331114.75 Leu-Ala 18249040 16077104 15143194 15184181 13758571 12241340 14718360 14644082 11069757 500386.5625 508788.9063 377136.2188 411889.3438 274614.9375 442345.125 516469.2813 540743.9375 387746.75 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 231725.8125 187583.8125 146329.9531 417651.1875 293909.7188 263349.9063 687986.875 679533.9375 543594.4375 550774.5625 448921.0938 395735.3125 593138.75 524086.5 448859.8125 1229294.125 1115556 997948.9375 Retronecine 535404.875 371987.9375 350660.9063 300702.6563 259042.5 237459.3125 233467.9063 282509.1563 227335.2344 143307.5156 68046.33594 112525.0625 67795.24219 77612.10156 112396.7578 41725.71875 81324.40625 118865.6641 L-Indospicine 461741.0625 569216.25 707415 616888.25 563172.9375 937992.25 326721.9375 370139.4375 469015.0313 117364.2031 159929.7969 292465.2813 340839.5313 374870.4063 395582.5313 275950.9688 289410.1875 363101.875 Lys-Asp-Gly 499762.5625 419259.3125 471393.4375 306630.625 337266.7188 392737.8438 378151.625 329642.6875 308595.25 436586.0625 446410.4688 413456.2813 366074.25 417082.5 393161.2188 375545.4375 353634.875 355053.2813 PS(12:0/15:0) 4138111.75 3807088 3636287.25 1170156.875 1227595 1246239 6658806 5964639.5 6363792.5 3675160 3511783 3619159.25 2454527.75 2230364.75 2991191.75 3914824 3498171.25 4248133.5 Hypaphorine 118841096 117543552 114179192 108618192 101588656 90291504 101933512 99052656 80034232 2618093.5 2450086 2036090.375 2827685.5 2290357.25 2384804 2873219.25 2394238.5 2750443.25 O-Propanoylcarnitine 19072460 24199782 16108024 16208854 16585518 15650405 15120475 18396684 13928633 10959239 9706523 9111225 11591743 10557429 7651970.5 11245827 10887575 9338404 Ala-Asp-Gly 62533.71484 74724.39063 57054.73047 87589.02344 44423.85156 86865.1875 57097.75391 49744.35156 48223.05078 393402.6563 350400.25 356798.5938 370036.1875 436651.3438 391366 382875.875 411877.6563 344180.8125 Slaframine_2 30977122 34105076 24460952 25966272 28459102 20917782 28924874 24467588 21437784 21010332 19020786 15507095 19541702 21444880 16388835 18270042 17380982 18369030 Hexadecasphinganine 87513.88281 88809.0625 108571.9063 41319.41797 33713.3125 38548.98828 58234.44922 53914.35156 45214.6875 434952.2188 344638.5938 428694.0938 169600.1563 157119.0625 181293.4531 162772.7813 112769.7031 126873.9453 Ala-Pro 297068.625 323785.4375 344440.25 270171.4688 300387.5313 253602.9375 297847.4375 267499.2813 334179.5313 298131.5938 315690.25 424149.9688 318550.25 307432.875 422196.3125 464966.2813 322550.8125 394820.4688 CTAB 1513893.75 1600337.875 1488160.25 498475.25 565833.875 445755.4063 319897.125 324212 375258.5938 4388354.5 3646718.75 3608809.75 499428.8125 569280.0625 517520.75 590714.125 580879.0625 570760.5 [FA oxo(6:0)] N-(3-oxo-hexanoyl)-homoserine lactone 65147.24609 100775.3516 48868.16016 41924.85938 62119.33203 41584.34766 136437.8906 98557.84375 115793.4297 110184.8359 118217.1016 103111.1094 119346.7031 86445.32813 47849.42969 103701.2891 63895.82422 116934.5391 3-nitro-2-pentanol 3054683.75 2715740.25 2228746.5 2293178.5 2031310.375 1587199 1564245.625 1546434.375 1499111.75 2330222.75 1840666.5 1934113.375 3116950 2101631 2210608.75 3183319.75 2325680.5 2438843 Homostachydrine 1310778.75 1648140.5 1207580 1418988.25 1296409.875 923258.9375 925446.125 1061892.375 991980.875 0 0 0 80404.72656 0 0 0 231376.375 0 Asn-Pro 10597408 9571390 7218390 7117868.5 5830699 4409653.5 6443947 5456502 4100751.25 458959.625 338162.2188 337857.7188 396171.625 368274 325522.4063 385445.7813 389045.875 355057.7188 N-acetyl -D- glucosaminitol 902544 1148299.375 802151.5625 1001162.688 907708.8125 734700.5 885415.5 856677.5 738625.625 1098859.375 835637.1875 610071.5 772240.3125 797540.0625 644584.375 861654.8125 772961.4375 787627.8125 Val-Pro-Arg 475080.6563 630324.0625 667930.5625 244139.7813 303570.9375 339106.5625 253428.6719 193693.8594 230090.1719 125685.625 147256.5938 183919.6875 420456.9375 411908.0313 437865.3125 489798.25 530899.6875 550468.875 Glu-Lys-Val 453019.0313 315657.75 383989.9063 254869.2031 250151.6875 278537.6875 328223.6563 262408.375 396555.625 1745970.5 1769938.875 1868247.75 1628743.125 1554153.375 1490190.375 1931920.625 1703585.5 1738749.125 Pro-Arg-His_2 615065.0625 695979.5625 502976.4063 599921 538608.4375 532124.25 749014.25 597344.9375 446254.125 684173.3125 462295.0313 482503.375 701288.5 460618.625 515722.1563 665616.25 558603.3125 574661 N-acetyl -D- glucosaminitol_2 499631.75 544325.0625 409459.4375 315900.8125 327396.8438 327731.5625 288630.6875 305859.3438 279946.8125 2122538 1878876.5 1992848.125 1860088.375 1655426.25 1532052.625 1976688.75 1788053.125 1727912.625 S-Succinylglutathione 230837.5781 237763.0938 208664.375 703564.625 817412.4375 729780.875 367573.7188 455273.1563 410721.2813 1267581.375 1052844.125 951296.6875 2266135.5 1585437.625 1517337.25 1956342.625 2033819.375 1661230.375 N5-acetyl-N5-hydroxy-L-ornithine 223546.625 425402.25 320715.9063 595522.25 651518.9375 373766.6563 777383.4375 815373.0625 647937.625 1114703.5 994368.9375 882956.75 266680.0938 290692.9063 288929.4688 652471.5 471371.5313 588038.9375 [SP (2:0)] sphinga-4E,14Z-dienine 1107287.5 923238.1875 919369.3125 333171.4063 490158.875 604918.1875 622805.75 813932.875 619696 496295.0625 699612.9375 643787.875 668427.375 780231.8125 824779.8125 913341.8125 1051754.625 803702.4375 Sanguinarine 113278.0234 196717.4688 148467.25 137192.7188 150701.2344 134647.6406 179034.375 176797.25 172115.9063 317215.6875 251687.0469 229418.5469 241527.6875 199861.0938 197750.5938 220214.0781 237466.0625 200028.875 Ovothiol disulfide 591667.9375 670791.6875 515252.6875 421127.4063 383206.8438 412099.4688 117167.8359 117523.2266 113924.2109 0 0 0 0 0 0 0 0 0 Ala-Leu-Thr-Pro 177292.0938 201609.9375 205199.5781 167574 202515.8906 140043.6094 324685.4063 358226.4063 325296.9688 316481.5938 317606.5938 357276.3438 348668.75 299278.4375 322076.2188 321726.2813 349649.8125 329759.0313 Leu-Asp 265207.0625 162255.4688 182015.2656 241471.8125 174969.2031 156943.625 219583.25 184216.3125 123138.2656 836469.5 611979.3125 731967.1875 799673.4375 554876.375 571556.875 765672.25 790844.625 632602.8125 dihydrocapsaicin 345076.7813 446970.4063 337803.8125 119510.7422 0 0 1416915.125 1144503.75 1171718.625 1028263.813 725697.625 568073.8125 666222.25 722423.8125 647940.25 955212.125 888018.75 723085.0625 5S-HETE di-endoperoxide 783107.4375 652131.8125 621799.4375 948222.25 856201 1070310.875 843346.25 1104433.625 800466.5625 796449.25 411236.3438 345709.8125 0 0 0 877906.5 1162888.375 811148.9375 [Fv] Homoflemingin 829953.4375 741331.125 683267.375 704783 931922.5625 668315.6875 572773.375 382422.25 390094 226424.375 181469.4688 194182.8438 291007.1563 288236.4375 452107.9688 407424.0938 627139.0625 495612.25 L-proline amide 191954.9531 310480.6875 324332.375 385241.1875 321821.5313 360428.9375 556885.5625 551580.0625 568829.375 474785.25 413162.2188 481221.5 215463.3438 212424.9844 318522.1563 480312.1875 404979.125 449146.125 7,8-benzoflavone 1077614.5 964013.375 974984.9375 1113218.125 1226679.75 1112276.25 1294314.375 1200006.5 1352687.25 1540727.125 1776496.125 1018461.313 1687733.875 1524720.25 1443369.75 1619576.75 1058010.375 1518933.625 [FA (20:2)] N-(11Z,14Z-eicosadienoyl)-ethanolamine 2477147 1987792.625 1597573.875 2642868.5 2187299.5 2384978.75 4690254.5 4814740 4224463.5 4522146 3987958 4056250.25 1651256.5 1798355.625 1761369 4550939 4900403.5 4529194 Leu-Ser 0 84880.29688 70858.30469 0 0 0 65021.52344 86611.66406 84503.78906 99073.42188 146318.9844 134539.1406 74536.17188 86342.03906 101051.5156 137683.0469 90601.875 134008.0313 Thiomorpholine 3-carboxylate 363292.5313 176361.4844 145185.1094 246486.4063 148275.9688 99255.58594 563289.9375 438214.75 327526.0938 1324359.5 1032880.563 959299.625 1441344.75 1222848.125 837363.0625 1202094.875 1209347.375 961440.875 Val-Gly 4450164 3895503.25 3935158.5 1741836.375 1353929 1197432.25 1309534.75 1149124 1105177.375 1502288.25 1105800.125 1091759.75 1542602.125 1258497.75 1263547.625 2431127.25 2430141 2451665 2-Methylcholine 749350.375 703933.5 729686.375 472651.125 390352.3438 293914.9375 481196.5625 355932.2188 399232.0313 455029.4063 365169.7813 396924 318634.6563 237048.5625 257780.9063 277681.5938 283215.0938 254198.2188 indole-3-acetonitrile oxide 527169.5625 461482.0938 329798.4063 221231.3438 208153.8906 196593.5 1691699.875 1440841.375 1187861.25 2014464 1811128.375 1537916.875 1704394.625 1359521.875 1255847.75 1645550.5 1331206.375 1249583 N-acetyl-demethylphophinothricin 197890.6094 472007.9375 204199.5469 593581.625 713250.5 239175.7969 394586.2813 236183.8906 271684.375 384377.5938 0 192257.125 278731.9688 275648.5313 255144.8906 506989.8438 295625.2188 467186.75 Isovalerylalanine 0 70944.9375 0 0 0 0 0 76056.9375 0 60288.08984 0 67233.49219 71791.71875 0 63083.79688 0 68875.83594 75100.23438 Succinyl proline 72154.75781 94256.05469 62532.5 182100.3125 203457.4063 72729.39844 101439.1016 160000.6406 66633.61719 106356.2266 68846.78906 55743.43359 90763.73438 97384.91406 92380.90625 119402.0547 100839.7188 86830.33594 (+/-)-5-[(tert-Butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1- naphthol 261811.5781 292293.5625 336484.3438 231901.1875 90350.92969 133572.1406 912591.5625 597624.6875 792851 574723 537401.25 542205.25 515668.625 514535.375 522442.9688 398090.875 582699.4375 466595.75 PS(36:2) 3045478.25 3270228.75 2556313.5 2898169.5 2711757.5 2350465 11187698 9227631 8830078 4140980 3740621.25 1137803.25 3907566 3922423.75 3166077 4714484.5 4202666 3521790.25 Chelilutine 1061027.75 1648939.375 1067751.75 725818.875 633742.25 529842.1875 1115135.375 1158849.25 849676.6875 2538328.25 2374752.75 2160349.75 804495.5625 983972.75 749031.9375 2694332 2067768.625 2532585 Pro-Pro 74184.03906 100038.6406 87545.1875 62580.94922 129635.9141 93259.13281 571059.8125 649270.1875 667692.8125 379480.125 337180.6563 323602.4375 402580 429678.8125 470089.9375 441795.9375 428099.1875 428966.8438 Casein K_2 0 77522.5 56141.34375 74193.09375 61274.82031 64746.34375 100946.2813 90196.64844 155159.9531 78213.625 94393.0625 84981.45313 0 0 71337.24219 0 70623.86719 73562.07813 Deoxyvasicinone 50530.22656 83685.27344 48493.73438 0 32317.87109 0 205054.625 155811.9531 180427.8281 264450.4688 243764 230340.7656 302087.25 226242.4844 210595.3594 212598.9219 221428.1406 219043.5156 N-Ethylglycocyamine 211183.9063 214924.3438 194016.6406 166140.4531 160594.4688 129698.0391 324407.25 285277.5313 242829.5156 165442 161162.125 79608.51563 186792.625 121633 131802.5781 208692.4531 200557.375 223469.0313 3-Methylcrotonylglycine 228905 120155.7422 99762.00781 0 93273.89063 111151.0313 115287.0547 115941.5156 162534.0938 142178.1563 81231.0625 92030.45313 100882.7734 85553.26563 100433.6641 129954.0547 79177.14844 104240.2656 Octylamine 11226802 9493993 10038484 3955458.75 4184760.25 3704754.75 7814736.5 6620763 5959860.5 1576124.875 1552634.25 1395283.5 3828990.75 3100907.5 3272662 4796639.5 4813573 4829731.5 Glu-Met-Thr 2245287.75 2895700.75 1865634.75 745469.5 673546.6875 398044.5625 1925671.75 1989396.125 1012838.5 3954062 3905721.5 3253088 813515.625 916332.5 649174.75 3337275.75 3438807.75 3191496.5 beta-Carboline 2022537.5 2101413 2206549.25 212787.5781 123411.2266 199632.875 907422.375 923894.5 921865.625 369019.4063 484177.3438 572405.3125 448634.2813 520132.4375 403458.5625 413969.0938 352474.7813 328191.375 3,5-dihydro-5-methylidene-4H-imidazol-4-one 296829.7813 315727.3438 247486.4844 94419.63281 100323.1328 201950.8125 977328.5625 874607.125 821082.875 533712.75 447119.5313 461686.7188 695223.125 583580.6875 890926.875 633334.5625 671856.375 618780.125 di-n-Undecylamine 2545799.25 1908285.875 2410272.75 7409522 7052151 6977830 1798139 1577043.125 1928293.625 54453476 53353384 57717932 62823512 54531464 49624608 56869460 47575292 49772156 Thiomorpholine 3-carboxylate_2 0 0 0 115379.375 0 0 340080.875 266213.0938 212869.25 887923.125 648763.4375 512600.25 1009855.063 720002.9375 618783.6875 977321.125 867643.0625 596378.125 Thr-Cys_2 0 8203.5625 0 0 10478.61621 0 44110.46094 33624.85156 62152.65234 66005.59375 70214.3125 63605.25781 63915.01172 61749.4375 60544.48047 69550.38281 62547.89844 79635.39844 Arg-Met-Asn-His 143593.5469 321521.3125 221993.0781 176091.8594 182600.2031 231406.5938 671188.75 488546.7188 579482.9375 0 0 0 0 0 0 0 0 0 Gln-Leu-Lys-His 0 0 0 0 0 0 0 0 0 0 70302.85938 55077.68359 69412.35938 48951.59766 58500.46484 187199.2188 206846.4531 158450.0469 L-a-glutamyl-L-Lysine 0 61809.98047 112743.8281 0 0 61095.93359 0 0 121020.5469 621583.1875 650687.6875 545507.875 580407.6875 662043.75 501912.5313 554664.5625 682687 552065.125 [PC (16:0/3:0)] 1-hexadecanoyl-2-(2E-propionyl)-sn-glycero-3-phosphocholine 215977.3125 0 0 0 0 0 325396.6563 0 0 687912.8125 368963.8438 0 0 0 0 326232.8125 0 0 Bis(glycerophospho)-glycerol 0 0 0 0 0 0 0 0 0 2472881 2085863.5 2040491.75 2173483.25 1913486.25 1813807.375 2098562.75 2151250 1991900.125 Ala-Gln-Pro 0 0 0 0 0 0 349079.1563 291539 290913.0625 0 0 0 0 0 0 0 0 0 cyclo-dopa 5-O-glucoside 0 0 0 0 0 0 0 0 0 2127275.25 2155678.75 2019768.25 2472674.25 2305649 2219191.75 2353836.5 2214684.5 2131230.5 Lys-Pro 0 0 0 0 0 0 0 0 0 340302.4063 406225.8438 283288.5313 0 0 0 98917.71875 0 87091.625 Leu-Thr-Thr 0 0 0 0 0 0 0 0 0 309016.0625 171658.1094 162016.3125 0 0 0 205596.1094 159313.5156 163129.5781 Asp-Leu-Ser-His 0 0 0 0 0 0 60982.91016 58135.80078 64119.19531 0 0 0 0 0 0 152879.8281 79363.52344 134246.5313 Asp-Gly 0 0 0 0 0 0 0 0 0 588875.8125 596521.8125 554784.625 564259.25 571959.3125 432158.5 489706.6563 476422.6563 452500.3125 Met-Asp-Gly 0 80743.25781 0 0 92826.15625 88064.19531 179453.8125 188237.3438 175412.75 0 0 0 0 0 0 0 0 0 Gamma-Aminobutyryl-lysine 0 0 0 0 0 0 0 0 0 485888.3125 393077.125 398781.6875 0 0 0 82893.48438 171704.9063 79250.10938 Ala-Asp-Asp-Gln 0 0 0 0 0 0 0 0 0 822396.4375 624908.4375 518457.625 620282.5625 357252.0313 331706.3438 775967.5 532392.75 528486.5 Leu-Gly-Ser 0 0 0 0 0 0 209185.2813 284543.8125 227166.6094 0 0 0 0 0 0 0 0 0 N6,N6-Dimethyladenosine 0 0 0 0 0 0 0 0 0 0 107670.7734 112283.3516 262787.2188 228883.4688 324444.0313 330726.9688 362939.0938 679639.4375 N-Ethylmaleimide 0 0 0 0 0 116932.25 0 133869.4375 0 0 221666.0938 447536 492934.4688 643775.3125 640985.1875 237955.3906 241179.4844 340127.2813 Met-Trp-Trp-Tyr 0 0 0 0 0 0 322623.0625 318730.2813 191442.4688 0 0 0 0 0 0 246113.5625 233222.1719 236520.8594 N-(2,3-Dihydroxybenzoyl)-L-serine 0 0 0 0 0 0 0 0 0 11937808 9005959 8669032 9723582 8436822 7808382.5 9267845 9095001 7840449 N2-Succinyl-L-arginine 0 0 0 244234 232415 234249 302645 324230 281673 0 0 0 205441 88904 206143 0 196987 79015 gamma-Glutamyl-Se-methylselenocysteine 0 61455 0 0 68478 52844 452250 467306 351877 82244 74187 63284 192666 176756 155614 473874 512115 456281 [ST (20:5)] cholest-5-en-3beta-yl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoate) 0 0 0 430133 606045 281673 316890 287499 280486 0 0 0 369264 0 0 0 0 0 [PC (22:6)] 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 1116983 1323077 747642 1285799 1238940 1275412 563986 555079 508349 2137878 1490887 1688116 1814966 1837725 1681241 1518225 1489055 1676797 2-Dehydro-3-deoxy-L-rhamnonate 632035 550607 771679 1692890 1378588 1224289 2503731 1511900 2008838 621156 612454 587869 797693 1161099 908883 1814678 1848332 1404297 LysoPC(22:4(7Z,10Z,13Z,16Z)) 646815 402532 391624 477178 398675 542526 334415 413321 306958 4067711 3678808 3106538 3595252 3338069 3147541 3664682 3146777 3146401 Linatine 613249 551060 469220 5291807 4706741 4113245 11577127 10124604 8028520 2109640 1510978 1303996 3287695 3231482 2538863 6756800 6132359 5951355 L-1-Pyrroline-3-hydroxy-5-carboxylate_2 6995924 8213966 7320056 13889266 12470774 11009528 16542020 15471708 14037119 5078979 4680678 4833260 7490128 6630433 6572496 7638505 7359421 6648087 PS(18:0/22:5(7Z,10Z,13Z,16Z,19Z)) 12422479 11735990 10095872 14622011 12342518 12313212 9779953 7241161 8466096 5345253 4642078 4723600 6439492 5702569 5083922 5668652 4745596 4537770 2,3-Dimethylmaleate 1260842 992019 1082281 2981835 1845446 2071186 3647138 4274083 4978264 1619233 1592562 1217949 2619288 1832947 1814668 4897650 4751588 2764482 [PE (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine 3056302 792543 2601996 2863823 2723552 2653692 2382952 2566284 2316162 1663601 1400382 997561 1250609 1464278 1085202 1623967 1231405 1380701 SM(d18:1/18:1(9Z)) 3193009 3570825 4158482 3725305 4203116 4394774 3243831 2959272 3790871 2783852 2521507 1867699 2250946 2131886 3027781 2587810 2770993 3954673 PC(22:4(7Z,10Z,13Z,16Z)/P-18:0) 1073347 793611 742051 978653 1042247 785196 824179 653144 631811 2079670 1698939 2031914 2304096 2353151 2300724 2160511 1732083 2063281 Imidazole-4-acetaldehyde 184580 276674 268095 255972 348084 364002 206612 299877 409180 202010 281026 307729 218761 389837 378116 204030 386787 395063 [PC (14:0/18:2)] 1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 1730080 1639270 1575099 1795400 1697380 1549276 1293495 1205429 1364430 1269001 1307712 1344882 1851895 1461863 1953258 1736016 1820443 1590864 Acetone cyanohydrin 252815 211940 186954 224714 171514 176357 267178 290637 157456 542685 520466 367013 461338 442779 418563 523623 426854 384770 LysoPC(17:0) 4564544 4250588 4797695 5683274 4959102 4821739 3834998 4144662 4248375 4859915 3807239 3537475 5425100 3881453 4284933 4190238 4422729 4413398 LysoPC(20:4(5Z,8Z,11Z,14Z)) 8200100 7348545 6643973 7423060 7241075 7363322 4804648 5297906 4437313 33158408 29468080 33636628 31903996 28635518 25829856 32302716 26351260 24993790 [PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine 8428534 7163419 6669648 9020465 7445290 6757208 5379244 5802447 4818208 8036106 7076668 7527074 8185128 8499323 6851125 8501164 6995888 6468194 4-Aminobutanal 1227613 1113110 1043657 1828524 1615867 1626525 1765370 1580724 1815509 1958041 1669604 1996128 2263246 1784021 1722841 1778904 2082904 1684861 [PC (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine 55914392 54109764 48983860 59091788 58615416 56705756 43064244 41878436 39078592 113019696 98597368 103521192 119352896 119360544 117560344 103068672 111547248 100049280 PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z)) 4435645 3728070 2986823 5182180 4812711 3181315 2593883 2359793 1952712 1295839 1051857 745803 1621436 1537533 1629098 1159050 1431552 904534 [PC (16:0/18:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine 4977416 4809585 4853334 5323484 5463862 6328315 3843349 4158509 4596928 4392379 4487359 4836592 4755751 4346106 4510510 4756451 3740789 3896994 N-Acetylputrescine 13833974 12634666 9423095 19569026 17739680 15669083 31043394 29565600 29217634 57641560 53339572 46446764 52488888 48349984 46339084 59282100 63311032 49340032 SM(d18:1/18:0) 551184 703004 463579 477266 494962 390800 578071 494790 442315 709093 460874 502173 676602 748537 587624 666805 565866 586732 [PE (16:0/18:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine 921447 820727 827444 962268 892381 880202 618312 468342 569644 354872 306124 272197 353213 302596 400658 307786 332740 409530 PC(22:2(13Z,16Z)/P-18:1(11Z)) 727492 420228 488629 864136 871955 389151 468638 748954 0 1180076 983596 810995 1471446 1137280 1077843 1095683 977855 969890 PE(18:3(6Z,9Z,12Z)/P-18:1(11Z)) 3712103.5 3822392 3273504.25 4302634 4263131.5 3339102.5 2700468.25 2505221 2226279.5 984141.25 742046.6875 640020.3125 1649205.625 1628710.875 1251535.875 1149205 1038010 1039756.563 [PC (16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine 2314014.75 2081596 1957616.625 3457127 2885723.25 2856807 2180085 1985573.625 1693271.125 870856.625 0 598767.5 1215139.375 1000265.25 989895.9375 820989.6875 692512.9375 494882.125 [PC (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 18103190 15944914 16812740 18826728 17418686 16890016 12631700 12659355 11671392 10200293 9203081 9700607 12047646 12130994 10910207 8911517 10967145 10142438 N-Acetylindoxyl 42046440 44613976 35794276 58055480 70628064 53080472 58711760 47644788 55679688 25450032 20214342 21534164 38348940 28265924 28720608 29347534 27719062 26088400 LysoPC(18:1(9Z)) 31633034 28354608 27446418 32579112 31983856 35255704 28202120 28567272 25538880 43675944 39177220 39219552 43903840 36152032 36778816 45146624 37299180 39104716 N-Formimino-L-glutamate 252002.4375 263903.375 314620.9063 297646.875 370789.5625 499815.5938 200371.2813 252036.3594 247936.4063 207536.9375 310786.1563 318291.625 350314.0938 610588.4375 513706.1875 292746.4063 431199.0938 476140.25 PE(20:4(5Z,8Z,11Z,14Z)/P-18:1(11Z)) 6489465.5 5534515.5 5096470 7137559.5 6537018.5 5638355.5 3746891 4340147 3628714.75 1389056.25 1535638 1781634.5 2921802 2945590.5 2793117 2048956.375 1862515.25 1901624.25 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine 1282250.75 971682.1875 712267.5625 1312201.875 1249086.375 752227.5625 1144856.5 858350.4375 616337.5 4201578 3837672 2984188 4609878.5 4352379 3091978.25 4328220.5 3600566.5 2585426 [PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine 72487216 72639808 65782840 70040352 71757968 70749800 62898692 64228308 59315020 27097238 24241320 22770410 25228908 26095340 26121598 24833350 27573022 24773856 LysoPC(O-18:0) 1837866.875 1453580.875 1380401.5 1900301.25 1808261.25 1673074.375 1538209.25 1494193.625 1235021.375 2274770.5 1777252.5 1766429.375 2272433.25 1882927.125 2265057.75 1929105.25 1774478.5 1709293 [PC (14:0/18:1)] 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine 9131527 8245163.5 8573132 8649402 9000866 8087349.5 8364474 8508324 7618293.5 13217852 12178980 12111248 13854764 11410661 11138419 11288596 13711235 10989917 SM(d18:0/24:1(15Z)(OH)) 672178.8125 534995.375 557628.125 0 0 0 1213705.5 1226929.625 1217972 3560482.5 3806694.5 3380757.25 2895854 2902983.25 2677019.75 4290863.5 3369309.75 4018540.75 PC(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z)) 852196.125 785959 761725.0625 1120248.875 841903.875 847028.625 812632.375 845087.125 0 2449633.5 1944550.125 1826607.625 3026213.5 2126245.25 2233222.25 1943045.375 1762942 2101914 [PC (15:0/15:0)] 1,2-dipentadecanoyl-sn-glycero-3-phosphocholine 3846568.75 3321757.5 4089884.25 3815061 4047584 3476824 4172892.5 3520028 3648401.5 3535903.75 3910727.75 3440499.75 3784356.75 2994880.25 3799258.75 3519348.25 3589129 3741676.5 N-Acetyl-aspartyl-glutamate_2 151883.7188 194059.6719 153056.875 306037.5 290086.6875 234027.8906 478193.1563 364600.4688 268755.5313 0 0 0 0 0 0 164863.2969 0 0 [PE (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 3985580.75 3361160 3537692 3924038.5 3461316.25 3207532.75 2453394 2478511.75 2422344.5 3093953.25 2767634.75 3020419.75 3919195 3657869.25 3260619.5 2913622 3269916.5 2663967 PC(16:0/P-18:1(11Z)) 3013219 2902976 2573135.75 2842576.75 3539674.25 3409861 2974431.5 2925332.75 2512145 2079307.375 1322212.25 1304733 1657374.5 2300304.75 1775030.875 1562910 1897824.375 1626794.5 N2-(D-1-Carboxyethyl)-L-arginine 840694.5625 699094.25 491575 662899.25 749567 465350.6875 578146.125 582840.9375 460414.0625 494088.375 425637.7188 345053.6875 423834.9688 464800.9688 329152.75 399669 425723.375 296808.3125 CMP-2-aminoethylphosphonate 1312646.375 1192845.875 1040030.188 1329980.375 1320883.625 1128348.5 1162195.375 1077030 1156845 579568.75 589798.8125 754571 550143.9375 674439.125 679317.5625 579724.8125 531282.5 493809.5313 L-Pipecolate_2 21562.53125 21923.53516 27606.08594 24467.80859 25056.63086 28448.38477 26801.49805 31296.5293 29798.17969 131260.7031 118156.1875 132432.2344 119800.9688 116983.375 130486.4844 135826.125 122845.5313 143886.9844 Betaine aldehyde 243329.7656 162500.9063 87741.61719 161512.2813 271127.6875 196615.2031 273110.8125 108309.5469 105850.0547 649202.375 498729.0313 613033.5 662115.875 629183.125 564910.0625 579824.875 706961.375 576163.6875 SM(d18:1/22:0) 779710.375 833363.1875 643105.4375 633791.375 904675.0625 718538.5 816571.3125 861883.0625 802171.75 604664.5 555184 404345.2188 437462.3125 509517.4688 445192.4063 558366.375 528986.4375 433051.4688 Indole 747401.0625 1068675.125 657019.9375 893332.75 1069443.625 967482.75 759322.625 953700 843753.875 839810.4375 786875.1875 547597.875 786182.5 870367.9375 692915.125 1019952.25 713367.125 832616.5 4-Guanidinobutanal 94030.05469 116796.0313 88024.46094 105828.6563 126654.5 117125.5078 124807.2813 123125.2578 133570.6094 86486.40625 114525.6328 104470.4141 105970.0234 114429.5938 121881.4531 127458.5234 139559.0781 99015.39844 5-Guanidino-2-oxopentanoate 749746.4375 724892.375 947223.4375 701946.6875 733034.125 1130457.375 990169.5625 894481.3125 989275.25 763688 627030.5625 799175.5 908180.375 755698.3125 783326.0625 873687.5 731250.5625 1056636.625 [PC (18:0/22:5)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphocholine 3407670.5 3112868 3009243 3183661 2893887.25 2925130.75 2679450.25 2771481.25 2126250.75 2675291.25 2370390 2410151.25 2881754.25 3279248.5 2847239.25 3293652 2955108.25 2747199.75 [PC (16:0/16:0)] 1-hexadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine 15357183 12723115 13782322 14516486 13303874 13597713 16621954 13861824 13664656 48645436 42628816 36464984 48594660 39752552 40567456 40036392 45954376 40731156 [PC (18:0/22:4)] 1-octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphocholine 1152442.375 1255264.75 1028099.563 1415598.375 1225521.875 1356084.375 1151894.375 1141712.25 881773.25 1721123.875 1750576.125 1625352.125 2373479 1844244.75 1386425.625 1705417.875 1386704.25 1578041.25 N-Carbamyl-L-glutamate 314485.5 246629.6719 242807.0781 120430 243121.3125 253170.5 304681.2813 215952.2188 254066.9531 2775815.25 2739579.25 2738059.75 2410030 2402564.25 2284328.75 2564048.25 2638544.5 2334633.5 [PE (16:0/16:0)] 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine 1410541 1214363.125 1109019.75 1025360.313 885934.1875 897148.5625 1104000.625 1004018.125 963107.9375 289774.7188 232749.3438 247442.5 249884.9375 241356.5469 261676.625 351504.1563 318179.2813 274931.2813 Indole_2 1310581.125 2096028.25 1642907 1687828.75 1791655.375 1580069.25 2562001.25 1653689.5 1918462.625 1084981.25 1345551 1044795.688 1385460.25 1620821.375 1590094.625 1657036.75 1093319 1166689.25 N2-Succinyl-L-ornithine 151183.4844 143265.2813 129707.5 187131.8594 192678.2813 203515.5625 162721.3281 221997.6094 132440.6875 397573.875 299319.4063 327207.75 401921.2188 381104.5625 347284.625 369315.375 344948.125 380318.4688 PC(18:0/P-18:1(11Z)) 0 0 0 0 0 0 0 579173.8125 0 6624823 3890071.5 3911252.5 4549018 4397936 4041779.5 3389635.5 4659149.5 4038901.25 N,N-Dimethylglycine 2601997 2387949.75 1801583.75 1916678.125 2286894 1690848 2626418.5 2021167.875 1758319.375 3126433.75 2288003.5 1937091.75 2559524.75 2532475.5 1956596.25 2621038.5 2656941.5 2101840.5 Dethiobiotin 296397.875 327559.8125 277574.75 203938.6563 308198.0625 184336.6406 236571.0781 212507.0781 252436.9219 423765.9063 288155.9375 302586.0625 354252.625 299723.4688 297327.4375 320535.3125 326620.5313 294598.5938 Guanidinoacetate 590134.625 487998.6875 458911.1875 693799.4375 609991 474920.4688 894821.6875 650271.625 562129.25 915767.75 623857.75 675811.6875 865189.9375 679493.4375 544472 785288.0625 819127.5625 643747.1875 3-beta-D-Galactosyl-sn-glycerol 632621.75 444465.5313 417603.25 486257.4063 517841.125 357841.25 574432.4375 668888.375 678041.75 0 0 0 0 0 0 0 0 0 Isopyridoxal 1015480.75 1226257.375 911832.875 893889.0625 1054121.125 923400.5 1038831.375 929820.8125 847145.25 1254511.75 1090683.75 962651.75 1119668.25 939212 1057761.75 1043116 1060249.25 1229104.625 Hercynine_2 32575934 33630396 28654706 19724856 18452034 18449686 19847942 21208610 19463532 260574.7969 194948.0313 177815.3594 196272.1406 88093.28906 157376.7656 189513.75 167941.0938 194153.4063 4-Imidazolone-5-propanoate 274035.2813 316621.5625 289576.75 332414.875 382995.0313 290693.9063 381580.5 316299.0313 233192.6563 2256851.5 1879433 1721321 2022825.375 1838641.875 1719308.375 1955470 2037895.125 1617239.375 Phosphonoacetaldehyde 473055.4688 439744.0625 415462.875 515843.0313 325142.1875 573865.8125 457572.7188 411355.3438 458891.9688 1016081.375 977528.4375 885250.625 927940.125 946073.375 661335.4375 1328844 1010185.938 752747.3125 [ST (2:0)] 5alpha-cholesta-8,24-dien-3beta-ol 645513.9375 666722.4375 621662.8125 370847.3438 305024.625 241198.3438 1175687 1001072.938 1147530.125 665738.0625 750290.0625 684772.3125 670549.6875 590208.4375 578911.5 931725.625 994822.1875 926804.3125 [FA oxo(5:1/5:0/8:0)] (1S,2S)-3-oxo-2-(2Z-pentenyl)-cyclopentaneoctanoic acid 1017477.313 848361.6875 852423.375 1036828.938 883395.75 924261.5 2436441 2453566.25 2038418.875 2997863.75 2067849.375 1797315.625 1801933.75 1711976.25 1359634.125 1808929 1916175.875 1626571.5 [PC (15:0)] 1-pentadecanoyl-sn-glycero-3-phosphocholine 2057673.875 2548326.5 1550671.625 1555593.75 1735483.5 1980666.5 2311263.5 1366386.25 2063295.25 1514573.625 1915859.625 2225146.75 2232363.5 2151167 2403227.5 2107247 2388456.5 2160428 12-OPDA 483731.5313 319616.125 249084.6875 287563.0938 287523.25 275121.8438 1196555.875 1512602.875 976271.3125 953023.5625 765761.8125 553204.5625 462870.2188 476151.375 595493.4375 512740.9375 718989.75 578344.9375 O-Acetylcarnitine_2 34168.40234 56203.66797 42436.15625 71348.64844 72265.07813 64568.00391 184041.2656 216324.9063 171104.8281 65220.54688 60989.73828 62784.54688 85794.82813 64681.88672 69677.97656 129150.4922 192681.4219 104808.2578 PS(18:0/18:1(9Z)) 4598479 5069304.5 4118145.75 2600637.25 2295749.75 2030959.75 7667586.5 7991071 7788870 5777859.5 5363238.5 5620278 4198229.5 3679496.75 3511657 5648183 5538701 5400729 3-Hydroxy-L-kynurenine 0 58018.54688 0 0 0 0 265924.7188 199685.9531 159261.3906 423867.9688 470743.75 267681.25 371443.1563 317683.4688 360589.4063 721087.8125 736335 643890.9375 [ST (3:0)] cholest-5Z,7Z,24-trien-3beta-ol 1086353.625 950195.125 846001.6875 492541.8125 232407.1719 253718.2656 2417457.75 2067481.5 1916367 1775501.75 1382150.375 1306533.875 1013994.75 831313.9375 682637.75 1462048.125 1588961.375 1093075 Indole-3-acetamide 1457398.75 1199358.875 1148231.375 877342.125 0 0 5960279 4190615 4309954 4682727.5 4153900.25 3401432.25 5747503 4532285.5 4480405 5212601.5 3780829.5 4395184.5 Carnosine 74156.38281 101686.8828 100993.1094 73451.34375 39655.64844 44584.63281 55330.92188 0 49697.09375 3040430.75 3125185.75 2613772.5 2744687.75 2414738 2234211 2916663 2535756.25 2686494.5 2,3,4,5-Tetrahydrodipicolinate 0 0 0 0 0 0 0 0 0 315054.5313 294923 210304.5 246608.4531 332866.3438 216446.0313 200662.0156 392137.625 253321.6094 N-Acetyl-aspartyl-glutamate_3 0 0 0 0 0 0 0 0 0 1432304.125 1142467.375 971946.3125 1235750.75 1252888 989316.0625 1231550.625 1367013.875 1193401.75 CDP-ethanolamine 85799.59375 141878.2344 53657.82813 0 75259.20313 67300.67969 74070.07031 75345.11719 67777.09375 594727.375 498066.125 479410.4063 496942.5938 601583.5625 479155.6875 570677.6875 526294.5 609486.5625 CDP-ribitol 0 0 0 0 0 0 0 0 0 285521.75 257452.2656 252064.7969 316998.625 368190.0938 270683.6875 301586.1875 245939.9219 323095.125 [SP] Sphinganine-1-phosphate 0 0 0 0 0 0 0 0 0 2173504.25 2460858.5 3011282.75 3591711 2404782 3413859.75 2724628.75 2454159.25 3002705 N6-Acetyl-N6-hydroxy-L-lysine_2 0 0 0 0 0 0 463248.4375 383779.4688 421046.8438 308948.5625 317297.1563 297290.0625 0 0 0 0 70596.875 0 (S)-Norcoclaurine 0 0 0 0 0 0 210524.6719 263553.2188 209993.6719 824369.9375 897823.9375 794249.875 570487.9375 543621.9375 499752.3125 811915.0625 725185.4375 858601.3125 [SP] Sphing-4-enine-1-phosphate 0 0 0 0 0 0 0 0 0 7392948.5 7039277 7095228 9878593 8138480.5 9792490 7757401 7694778.5 9058960 Dihydroneopterin phosphate 0 0 0 0 0 0 0 0 0 188629.5938 143141.7969 153431.6875 278440.875 117649.2891 154045.3906 373763.7188 338452.4375 343768.875 N6-Hydroxy-L-lysine 0 0 0 0 0 0 55977.66406 64906.65234 35429.38281 265379.4375 317075.1875 300841.0625 153818.7344 124052.9453 65971.89063 271056.9375 255131.7656 341425.4063 Diacetylhydrazine 2080839 3125720 3555921 3622453 4827321 6526762 2685526 2689142 3717936 4689491 6689688 7781285 11079006 13686505 15334232 8549451 8996552 9882840 2-Phenyl-1,3-propanediol monocarbamate 271785.0625 226993.9063 181744.4219 597862.6875 321195.3438 281440.4688 645884.125 500203.4063 678576.6875 719133.25 548851.8125 667308.1875 858377.5625 620900.1875 622768.0625 673231.625 501387.5625 539874.25 Anthranilate 13750444 9573290 7325511.5 9255443 10433719 7666097.5 9992723 9011228 7485589 3425093 3118353.5 2848232.5 3053212 3036721.25 2785687.25 3468319.5 3134360.25 3167370.5 10-Hydroxycarbazepine 409745.6875 314393.3125 327220.375 435940.2188 305162.375 177310.0938 0 307136.4063 188739.5938 0 0 0 171683.4844 205802.6875 0 0 0 0 1-Nitronaphthalene 1794127.5 2327432 2494208 902215.9375 864947.5625 953072.4375 7588695.5 5859782 8062222.5 5945761.5 5221575 7104736 8183804.5 6392094.5 8439605 5401469.5 4977498.5 6686809.5 Leu-Asn-Ser 0 0 0 173781 466061 369492 736483 868383 636895 0 0 0 0 170337 328794 0 139868 0 3-(ADP)-2-phosphoglycerate 0 0 0 272178 146412 118406 88385 74024 139794 220655 226583 262500 376953 386394 318974 364186 345876 307128 Asn-Tyr 0 0 0 289251 247226 255266 695604 669690 580383 0 0 0 147216 226747 157223 490727 344995 406957 Tazettine 4520756 3943142 3404776 340131 335210 338502 402029 286001 319354 0 0 222886 0 0 0 989210 889485 883442 N-stearoyl histidine 0 0 0 0 0 0 0 0 0 469890 606991 1071986 442266 576346 771095 411686 556218 740104 Fructoselysine 6-phosphate 0 0 0 0 0 0 0 0 0 312386 417166 337789 432768 305790 344184 418154 436072 393266 Lys-Asn-Gly 51663 0 0 0 0 0 0 0 0 585771 629048 494321 523940 444650 399115 447286 512759 487386 [PC (19:3)] 1-(10Z,13Z,16Z-nonadecatrienoyl)-sn-glycero-3-phosphocholine 0 0 0 0 218651 0 393054 0 0 11718384 11752420 11471853 11333046 9399662 9443342 10265736 9603166 10691846 Alatanin 2 102899 207672 211302 873699 882931 840891 0 265317 283243 382609 351380 326713 580765 754996 692597 478796 655289 603657 3-Butylidene-7-hydroxyphthalide 952099 895352 742734 4037243 3125031 2745280 1425735 1110547 692420 3020736 2537545 2342016 2867730 2748491 2676676 1930094 1989786 1813332 Erythrulose 1-phosphate 93711 0 0 0 138217 0 166741 0 135982 690359 620097 598603 838849 709000 682158 930141 1086898 1067318 ZAPA 73649 70783 86404 373858 385629 345480 476566 400412 455277 206141 226053 243483 324333 350892 404076 505683 391107 401786 p-aminobenzoyl glutamate 0 0 0 309377 226480 230313 582459 465964 423757 266051 214486 199233 437167 384085 419723 457407 406071 332874 alpha-Methylstyrene 483864 588886 316393 290493 283082 235594 600435 350281 528698 213296 339324 212074 321175 198174 275804 352587 366746 360024 Codonopsine 0 0 0 106054 0 109486 269247 189283 196156 0 0 0 0 103802 0 121269 132405 101664 Asn-Asp 111020 63866 55959 110534 0 87662 41745 50403 40369 307237 210049 200953 228131 206824 193052 206590 194878 227141 3-methyl-1-heptene 759501 713340 339679 870578 829922 834116 615386 658744 592176 1275155 1127632 840036 1298711 1117785 788683 692000 856058 974410 Boc-Asn 0 0 0 0 0 0 0 0 59680 528178 494320 492649 459161 489454 426707 766399 729392 803670 LysoPE(0:0/22:5(4Z,7Z,10Z,13Z,16Z)) 5299399 5279647 4953516 4266592 4096296 4235115 3347230 3290667 3575667 15865479 14514289 13990860 14218790 13786798 13232914 13434741 12795116 13988013 [FA (8:2)] 2,4-octadienal 878536 788590 688706 632098 750390 557915 771461 373854 323000 299840 248432 202367 291931 288260 589809 456034 646892 358573 Val-Asn-Asp 360974 356220 263840 1398050 1229572 968101 1818450 1619501 1216872 1410285 1220282 960855 1880799 1738031 1489239 2082658 1553002 1506557 DMNT 2490067 1807516 2244600 1151866 1030908 1211756 1052319 884372 1020691 317407 399216 318937 841050 820641 966219 1183797 1013217 875152 LysoPE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 3802682 4098457 3610553 3310375 3504571 3195761 3128253 2312369 2573025 9642623 8945659 9227852 9492610 8413280 7706840 8723199 8090929 8688689 Ala-Asn-Gly 0 75307 0 348091 411813 319618 518628 633967 411550 266523 210314 170382 315173 334297 285965 434268 360840 382955 Perillyl alcohol 9219604 7691078 8514926 5054999 4837021 4043579 5142754 4518546 4348734 1959282 2123344 1440248 3209430 3015280 2820452 4165076 3499883 3878269 Ala-Asp-Gly_2 284921 416363 612253 800482 901161 1157432 1042932 1097293 1031657 310911 364831 351128 462765 620605 549822 426469 487700 516173 1,2,4-Trimethylbenzene 1928406 2134233 1701740 974260 873763 926419 1845333 1813491 1569884 421970 360190 363221 800213 643432 904729 1345299 1354144 1016676 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-α -D- ribofuranosyl 5-phosphate]-D-ribitol 175283 138830 160039 253642 268583 188968 134806 92613 116662 584843 444188 422715 625103 432219 516912 414566 401944 481083 [FA (14:2)] 5,8-tetradecadienal 22987212 22884722 20662864 13709573 13542070 11041922 11196411 11363492 11123218 5253030 4231832 3724154 8660962 7672257 7186057 9595936 8990743 10654736 PS(O-18:0/22:4(7Z,10Z,13Z,16Z)) 1134886 921407 1202247 376505 898167 397815 1079211 951270 749931 4964390 4618752 4814330 3926829 3086324 3056191 3954540 3970369 3592484 Urethane_2 64839 67428 64371 59094 76756 70025 32423 91715 75919 147782 189330 138454 160072 181988 161970 137360 184261 157197 3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene 26557966 24988536 24531370 14099378 13965762 12494844 20603096 20513304 17266470 6659459 6068465 4553378 10574564 9416467 9454670 15463477 13616906 12062678 Ile-Met-Met-Thr 0 356009 174284 2139684 1956733 1558129 3962893 4008550 3855685 733229 686873 573820 1379628 1285236 1157395 2830065 2698975 2834176 N-palmitoyl phenylalanine 461443 513678 499007 230048 146898 249376 731188 593628 510280 313996 240885 322850 254657 250118 281885 305063 286670 298011 SM(d16:1/18:1) 9809378 10574865 12665933 9138967 10905392 12767083 8725680 8290850 9816330 6538047 7433252 5209063 7414623 6687468 8617040 7259610 7864736 7787261 methiin 1266101 1719777 1216153 2125364 2408986 1818126 2159739 2023901 1658071 2043957 2327506 2392949 2491494 2163178 2575008 2389072 2793086 2392201 Ac-Tyr-OEt 423769 487901 463773 190004 331373 195194 192825 356372 441923 816622 609062 625066 617503 725541 650346 1052997 941854 793847 PS(38:5) 5318950 5344961 4954510 6280486 5851273 5969949 3692360 3627868 3804619 6933932 6248250 6499667 7675224 6928820 6841445 7238560 6100202 5557660 Arg-Asp-Asp-Gly 207219 306859 207104 219360 179465 197867 169839 208164 172840 1883036 2148050 1653993 1798888 1898243 1607656 1531914 1958403 1739951 [PC (16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 4289454 4418712 4142687 4842903 4769249 4372219 4403637 3828819 4196942 4581355 4142913 3673871 4919450 4657301 5020346 4146536 4816816 4255595 α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 233241 189485 193997 211243 194330 224615 819221 787408 789992 471407 461486 442613 732402 610263 567823 1358035 1472570 1407424 Thr-Ala-Asp 1242156 846937 915703 1540913 1286409 1369088 1118671 1368628 1125040 579809 621025 473818 865014 522157 677427 844251 479446 637677 SM(d18:1/14:0) 6951007 7293943 9033485 7156055 8230438 8884038 6371218 7780363 6929379 4955301 4435202 3606728 5360959 4064864 6563439 4735743 5204858 5852254 Fructoselysine_2 957525 1114056 581435 2535515 2101811 1671573 4331029 5162362 3010205 1255251 1034689 755131 2072183 1924095 1353751 3413249 3225206 2583326 Leu-Leu-Pro 743354 616341 585019 788787 851758 606252 1196284 887886 906876 1097960 871097 921923 750403 762742 638890 867611 952339 1040668 SM(d16:1/22:1) 724782 880728 933880 928820 937184 1110892 1041854 787317 855970 647988 586735 296179 741012 529996 645871 505347 656658 665123 Trp-Trp-Tyr-Tyr 1139460 3918434 1493726 5990586 13090653 5413505 7833942 10028179 7783898 12550964 15509862 9328345 12399295 14892256 15212342 16578475 13595581 18099558 [FA (6:0)] O-hexanoyl-R-carnitine 0 0 0 0 0 0 0 0 0 1202013 1105517 849908 1674300 1355521 1195127 1161629 1139128 1210152 4-8dimethylnonanoylcarnitine 659132 564824 480011 847497 772467 856863 1108508 1173550 948213 644655 502098 511473 627602 346495 377689 682445 407296 801902 PS(40:4) 6351623 6220317 5401929 7307672 7024957 5489279 4748673 4024664 4452473 3730444 3423342 3261213 4136738 3869330 3115298 3666626 3505681 3141566 Ricinine 240297 282912 256425 331489 311090 183133 303262 277624 275899 175930 112208 101125 242225 197930 216837 204560 199139 191948 Glu-Val 420168.4688 491431.5625 500916.9688 625182.625 622320.6875 585214.125 498250.3125 586598.8125 430833.2188 1176554.625 1222626.625 1068314.875 1045286.813 1107143.625 970363.5625 1146583.625 1003518.625 1085102.25 LysoPE(0:0/18:2(9Z,12Z)) 1119578.25 1341457.5 1470955.75 1177858.5 1093075.625 1208378.5 1169510.25 1151983.5 965539.625 3663245.75 2564743.75 2811151 2796794.25 2627183.5 2562448 2306119.5 2439356.5 2712665.75 Furfural 267673.9063 348451.625 272845.1563 418302.7188 289090.6563 310825.75 776179.5 595813.875 703788.9375 551045 385828.0938 345164.2813 546717.375 367758.4688 399232.6563 622499.4375 666952.1875 541145.875 [PE (18:0)] 1-octadecanoyl-sn-glycero-3-phosphoethanolamine 1874703.5 1646708.625 1941001.875 2122358.25 1557306.375 2043994.125 1692003.875 1771282.625 1792606.5 2465639.5 2355092 2294873 2423480.75 2198757.75 2742246.5 2127092 2233373.75 2748061.5 nitrocyclohexane 280566.5938 251876.6094 233242.25 419139.2813 382701.8125 348905 331271.1563 350353 313473.6563 287080.125 260209.1563 272907.2188 295583.9375 299477.5 268123.5313 334404.2188 314253.0313 321609.2813 Linoelaidylcarnitine 18791596 16066041 17435216 17049642 16428129 18377962 12299869 11531728 10093203 2844138.75 2587627.5 2586061.75 3409686.75 2587911.5 2735676.5 2980970.75 2536209.25 2724173.5 PS(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z)) 778538.5625 1163469.5 548655.3125 0 0 0 0 0 725042.625 5029732.5 3729738 4445995.5 3480810.75 3618862.5 3184618.75 3623981 3709066.5 3377910.5 Asp-Gly-Arg 327709.0313 362552.9375 368792.5 270887.0313 311229 301020.8125 377379.2813 310133.7813 319097.9063 216360.3594 244010.8281 168150.3281 210953.875 171723.4531 202565.3594 195722.3906 240131.1094 154424.9219 Diacetylmonoxime 106237.4141 143890.2969 118962.8906 144521.5625 163627.125 170015.6719 287644.375 217726.6875 359080.5625 138767.3281 201591.1719 148209.0625 142617.2188 161678.6563 154360.3594 116386.1328 173770.4688 171511.2031 2-Aminobutan-4-olide 133970.2656 213358.7344 97021.83594 202308.0938 212538.5781 218458.5469 293537.9688 304960.2813 299568.25 270158.875 295850.2188 328790 257420.0781 333541.6563 337235.8125 247304.9375 384176.125 363551.875 Gentianaine 0 44993.68359 40223.10938 53092.35156 56890.73438 45059.31641 81684.70313 122456.1094 121256.6641 136704.875 57231.24219 57916.53125 63536.85938 66301.65625 48943.87891 63336.30078 70614.14844 54728.99609 SM(d18:1/17:0) 267550.0938 292388.1875 163609.4375 225298.8125 197152.4063 156789.7813 259235.2969 222496.375 197868.8906 140962.8281 75014.17969 86996 181041.9844 140830.8438 125939.4766 150154.4844 138878.1406 123007.3203 Val-Ser 516556.9375 459861.0313 449718.75 851490 668305.5625 673878.9375 1649290.375 1418075.5 1154016 1520666.875 1070465.875 1036665.813 371822.5938 315221 236142.8906 599546.0625 574488.25 505164.3125 Glu-Pro 1086546.25 894345.5625 752134.9375 694998.1875 548046.6875 715366.3125 705757.625 546034.875 718971.5 2020246.5 2016434.5 1274798.375 1713787.75 1438094.375 1104031 1716027.75 1830440.75 1561999.25 Ala-Ser-Ser 614122.5 573989.625 450408.4375 598246.125 476013.0313 471567.8438 527085.5625 426896.75 378926.5625 0 0 0 0 0 0 0 0 0 PS(O-16:0/22:2(13Z,16Z)) 2570101.25 2308372.5 2317872 1015945.688 1037103.25 1112809.375 3696447.25 3488994.75 3539877 4173786.25 4150806.75 4066042 3487605.75 3103410.5 3651905.5 3942391.75 4259529.5 3613250.25 [PC (18:1)] 1-(11Z-octadecenyl)-sn-glycero-3-phosphocholine 2111307.5 1873763.75 1684126.5 2233417.5 2373218 2212883.75 1626149.75 1604225.875 1781582 1826648 1564478.75 1996935.125 2475939.5 2146947 2078481.875 1695413.375 1786556.25 2066621.25 Heptadecanoylcarnitine 1017921.563 1028583.188 953603.875 974877.4375 954769.625 1039820.438 830201.625 962143.5 822486.1875 215522.2813 0 446202.625 291967.25 221213.9063 376803.5938 446375.6563 254570.2813 174001.9531 DL-2-Aminooctanoicacid 56213732 47321740 43842112 56245012 47517520 44419584 48157896 49306552 40842240 6221462 4120107 4402872.5 5524273.5 4418409.5 3690001.75 4232819.5 4176006 3968673.75 N-stearoyl tyrosine 2084719.375 1745941.625 1689457.375 1768762.375 1561627.125 1572970.375 1045240 877668.375 973596 0 0 0 0 0 0 0 0 0 Lichenin 296387.2188 418846.7813 179030.5781 350691.375 405773.9063 229797.5469 704397.5625 878503.8125 570836.1875 357092.3125 236705.375 246768.7031 327678.6563 327550.75 398403.9063 496329.4688 564864.3125 658547.9375 Lysergic acid 162260.6875 160528.7344 153527.7031 185116.7969 193342.0156 163039.7188 120918.625 144198.8281 88695.78906 75580.4375 47678.56641 0 76187.46875 80507.83594 58164.41016 60524.33594 76011.07031 49238.01172 trans-Hexadec-2-enoylcarnitine 2134024.5 1930627.625 1506772.375 1754643.875 1905486.375 1823032.875 1772954 1667723.625 1401923.625 581876.125 556152.125 616702.6875 880189.125 706273.25 612026.4375 587645.0625 620009.125 503096.2813 Picolinamide 9503445 9325372 7040888 8482027 8853723 6624825 10263511 9282756 8502532 22961448 23988144 21745550 23749268 23274494 22700942 24222190 23686202 22130520 Asp-Gly-Arg_2 508297.625 426635.5313 422662.875 256309.7969 291957.2813 228062.375 301207.4063 279420.5625 272175.0313 391498.375 387783.5313 360278.0313 297253 297892.3438 270886.0938 340452.625 309752.8438 337590.1563 CMP-N-trimethyl-2-aminoethylphosphonate 17048262 14299418 12184620 16613806 14165614 11896167 14336375 13809372 12284589 1611258.25 1283708.375 1182086.875 1608933.875 1641027 1435900.25 1533759.625 1584385.5 1581070.75 Fasoracetam 595625.75 495947.5313 444939.625 723023.75 708877.3125 609204.75 765789.1875 611985.25 604451.9375 481738.4063 347442.4063 357774.4375 717831.875 402172.125 403558.5625 448140.3438 344487.1875 388880.6875 Glu-Asp 131165.1875 154399.7344 125387.3047 142301.5938 149659.7656 140730.9844 136806.9375 182461.4844 78198.20313 4947811.5 4847362 3765434.25 3711533.5 4118041.25 3032069.75 4000102.25 4452316 2936537.5 L-glycyl-L-hydroxyproline 83013.95313 134157.0625 180764.2344 199068.1719 208279.5625 255597.4531 89109.89844 185633.25 173218.5 246476.2813 199452.1563 193997.4375 198101.5625 232407.2656 220103.0156 272654.3438 210271.2813 224554.25 Leu-Lys-Asp 3809838.25 3586916 2690799.5 3908777.25 3263918.5 3603680.5 3223847.5 3456326.5 3233822.5 545892.0625 413273.4063 516507.75 503516.1563 412211.375 522981.5625 555825.4375 691499.375 393449.4375 Asp-Cys-Gln 406298.4375 427108.875 372321.6563 500771 263419.7813 303592.625 537204.8125 433972.5938 284325.6563 437624.125 338100.9063 328985.2188 417566.6875 306610.7813 326921.3438 380086.875 373869.6875 294199.625 nornorcapsaicin 1437095.75 1360163.625 1357388.75 1187554 666863.125 735588.1875 2297599 2517295 2059601.125 1221663.75 1253186.125 1076188.375 990084.375 696333.5 1024868.063 1435439.25 1222168.875 886238.9375 N-Benzyloxycarbonylglycine 979952.25 1493866.75 1356499 1725955.125 1827143.625 1666168.75 1950818.5 1896878 1681317.125 611440.625 923379.75 1235577.5 777222.875 1166698.125 1299586.5 1164529.25 1222150.5 1881966.5 N1,N8-diacetylspermidine 89754.51563 74366.05469 122495.8516 0 72482.77344 61272.47266 67668.21094 0 55143.74609 905823.125 949456.5625 874671.5625 1029994.875 1207833 1127128.5 1235319.25 1176906.625 1390957.5 Tenuazonic acid 166472.8125 163894.9531 159497.5313 130080.6328 129938.6953 146837.1875 370529.1563 466204.3125 391347 537016.5625 709400.75 506293.5313 646317.875 642948.875 500427.8438 706765.1875 533777.75 336446.8125 [PE (18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine 2617870.5 3412171.75 4066341.25 2274570.25 2171548 2091556.125 2571937.75 2511649.75 2804644.25 13616490 11115731 12615806 8684120 9489267 9632844 8502220 8982635 11100655 Gyromitrin 370465.3125 294358.5 235773.8906 365955.2813 445682.625 373685.75 249308.5938 477642.6563 414013.1563 118064.4141 140753.4688 239168.9219 211392.5 162889.2031 166752.1719 165143.7656 176170.7813 371761.2188 Stearoylcarnitine 12916407 12360908 12299960 12981881 11064604 12965191 12641889 11973318 11242294 1857787.75 1797579.375 1554008.5 1964961.25 1736856.625 1443036.375 1879943.125 1672755.75 1908686.125 N-Ethylmaleimide_2 478522.5625 652413.1875 512855.9375 647350.875 647700.8125 490340.875 458011.5 530971.1875 454312.0938 1452897.125 1392009 1125427.625 1274611.5 1306558.125 1267611.625 1520404.125 1382209.125 398341.1875 1(2H)-Isoquinolinone 649994.375 1114038.125 807748.6875 1025768.438 1406879.625 806289.9375 936549.375 1043552.563 820763.625 914187.375 754800.625 658728.0625 749377.1875 904787.125 759980.5 998905.1875 1032478.375 940028.1875 5-Methoxytryptophol 181488.9375 154583.4688 145259.375 118102.0547 90036.15625 94247.78125 208607.875 205332.5 236201.0938 178380.6875 222187 176361.2969 173201.7969 162865.5781 161766.6406 204933.1094 191775.4375 221141.8281 Met-Ala-Gly 2360805 1791507 1741438.125 1482513.125 1298992.125 1189328.875 955146.125 684495 868570.0625 0 0 0 0 0 0 0 0 0 [FA (5:2)] 2,4-pentadienoic acid 297401.6563 254711.6563 194136.2813 235057.5 194375.9531 159479.3125 196264.7656 230757.375 243286.1563 0 0 0 0 0 0 0 0 0 mildronate 530379.4375 537598.375 551405.3125 460116.0938 506604.2188 541506.75 1143563.875 892419.8125 931686.0625 3493185 3224835.75 3015264.5 2455669.75 2016151.75 2151242.75 2666322 2903333.25 2955922.75 Met-Met-Met 329329.2188 371653.5313 334267.0938 312394.0625 299553.4063 258025.9844 0 70564.17969 0 515813.9063 520135.4375 458163.1563 488819.0313 439626.4063 481352.625 499026.0625 436552.4375 478774.7813 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate_2 319823.4063 420118.5313 340885.375 403143.2813 433282.25 361023.75 485558.8438 476028.1563 372550.25 437420.25 472048.625 361013.0938 409601.7813 426265.4063 459825.4375 641609.75 562430.875 542929.375 Isoquinoline 450504.8438 395133.125 403197.4063 398564.875 328123.0313 323371.75 375324.125 436671.7188 318282.875 0 0 0 0 0 0 0 0 0 allopurinol 782490.625 791509.625 1810778.875 636414 560315.6875 1427190.125 834264.0625 563142.6875 1305882.25 1598547.375 1650027.375 2338098 1856705.5 1564756.125 2020290.875 1806497.5 1748764 1776635.5 Verticine 663139.4375 720282.9375 647954.375 354797.4063 328318.875 286709.2188 878522.125 722761.625 831806.5 538625 429524.5 444953.3438 395863.1875 411265.4063 516882.3125 553115.25 652073.0625 452543.5 L-Homocitrulline_2 256055.875 302280.5625 231022.1563 282823.4375 356381.4375 248952.2656 301657.8125 326614.0625 209605.0313 254963.8281 301287.7813 208991.4531 292230.9375 359642.0625 298605.5625 327339.9375 379945.3125 386128.5 Asn-Asn-Pro-His 265394.25 211544.0938 120964.0156 440408 412231.2813 282977.75 761034.3125 749963.4375 429016.625 450381.6563 373909.6563 261609.5156 477883.8125 382942.6875 238795.0781 880679.3125 809258.1875 577696 N-hydroxyvaline 729765.3125 1405708.625 1761368.875 706689.1875 1059324.25 882155.4375 799161.125 476448.0625 980016.1875 1550273.125 2678848 3097235 2589219.25 3696102.5 4008116.5 2165845 3200144.5 3023667.75 Phe-Trp 1157369.25 3458168.25 1678557.25 2310732 3374322.25 2697833.25 3865428 3051556.5 4474719.5 6178534 3544028.75 5091387 6409188.5 4847201 5397527 5896712 5430750 6766080 PS(O-18:0/20:3(8Z,11Z,14Z)) 3112058.75 2836030.75 2472059 1599469.25 1667635.875 1343307.5 5033524.5 4278987.5 3994804 7184620.5 6701696 7243931.5 6128134.5 5088130 4887231 6717573.5 6400845 5980495.5 Indoleacrylicacid 14946600 13885376 14971059 12486543 13020495 9510244 12413113 12576569 9377770 378516.125 317646.0938 262116.7031 464142.9375 297795.9688 414726.7813 360068.8125 333162.5625 392651.5313 Met-Thr-Asp 1059311.25 836702.125 749168.9375 816504.5625 734553.9375 643012.9375 815360.75 986326 707568.6875 2723930 2186311.25 2117763.75 2647275 2158620 2043713.25 2457652 2499723.75 2347108.75 Behenoylglycine 1232772.625 940048 923776.3125 431917.5938 494887.7813 366163.4375 1470501.375 1366567.25 1466653.875 1262777 1030032.25 964677.3125 610903 882599.625 605349.6875 845261.625 1021559.375 976537 Costunolide 428224.9375 338056.5 196389.4063 199702.2969 0 194577.7031 378883.0625 251957.0156 447399.0938 484660.5938 356750.0625 424246.3438 707654.6875 507602.6875 530424.4375 656556 655585.0625 526144 1-5-diazabicyclononane_2 374771 434840.0313 477711.1563 393863.2188 338824.8438 387613.4063 367260.2813 438996.9375 364962.9688 2067174.375 2491183.25 1708536.125 1541078.75 1704884.5 1813354.25 1889517.625 1826871.375 1559260.625 Butenylcarnitine 114105.5469 208230.2969 136503.2344 118299.4844 125899.5938 109554.9531 212051.0625 113974.6328 193076.6563 209839.5156 103908.8594 125850.8203 127219.0469 160850.8281 164214.8906 197924.7031 188623.75 178746.2969 N5-(L-1-Carboxyethyl)-L-ornithine 327978 357548.5625 300355.4063 251123.7656 243573.5781 262600.6563 395080.8125 432286.1563 304813.3125 389979.875 363466.25 305443.75 405188.875 372974.9375 311520.0313 576319.1875 559184.5 405209.6875 3-Methyleneoxindole 3107714 2881494.5 3049527.5 2221109.5 1546823.375 1621593.125 8603797 7563117 8567239 7240071.5 7409911 6644652.5 10612140 9592372 9813449 7517755.5 7698414 7703990 Cys-Lys-Met-Gln 274473.2813 196722.7188 167175.1875 539466.75 529392.5625 409603.4063 842655.875 904637.1875 510546.0313 481266.125 346083.875 242652.4375 484979 365549.6563 374034.375 917848.9375 795092.1875 654731.375 Lys-Trp-Asn 87737.94531 0 0 0 0 0 0 140694.9531 70581.76563 805191.5 642676.5625 634849.5625 924120.9375 750314.75 866652.5 798384.625 926163.125 740660.25 Phe-Pro 1381246.375 1506115 1371622.75 1501777.5 1457879.375 1344818.375 1341881.5 1151168.625 1253914.625 0 0 0 0 0 0 0 0 0 PS(38:2) 2286228.25 2011665.875 1562015.375 741742.5 655912.875 481565.3125 5046033.5 5077758 4324705 3963147 3321811.5 3976639.25 2588522 2491295.25 2052552.125 3723120 3594572.75 2839901 Asn-Asn-Asn 0 337667.4688 212878.7188 314714.8125 316673.5 222704.3906 131562.75 335841.2813 197387.6094 120617.875 235032.0625 80021.14844 121387.4844 276927.125 228751.7188 264054.8125 362962.375 332666.25 5,8,13,13a-Tetrahydrocolumbamine 275424.125 866430.375 330319.0938 472752.0625 741906.125 960401 429146.5313 544517 644922.875 489059.0625 418426.4063 483260.125 489216.125 524488 589002.1875 599967.3125 555847.375 729789.75 PS(22:1(11Z)/0:0) 1772358.375 1641813.75 1441018.375 462817.3438 509989.3438 475310.2813 3254652.75 2716186 2442742.5 2548334.5 2378597 2181777 1915254.5 1860734.625 1892703.625 2507272.75 2466076.75 2368850.25 d1-piperidine-dicarboxylate 207710.9063 437816.7188 246132.125 212917.8281 237731.9063 230298 457037.375 427991 391889.5938 528190.125 523931.5625 549947 512531.9688 571619.6875 484074.25 565450.0625 730835.125 723816.0625 Valeroidine 89497.67188 67910.85938 117184.9609 0 57596.51563 0 195335.0625 154726.875 104497.25 198605.875 190245.9688 212034.875 231145.9063 292892.9688 206385.3594 210072.9063 183406.8906 162927.8281 PC(16:0/5:0(COOH)) 2724240 3117151 2303203.5 614875.75 700926.1875 700195.375 3212080 2907919.75 3218562 5500047.5 5686789.5 4847069 3597804.5 3329496.25 3399426.25 5695342.5 6013508 5667459.5 PC(16:0/5:0(CHO)) 4064612.25 4387670 3397034.5 1102117.625 1547322.625 1029470.938 8545963 7038450 6811885 13267857 11472332 11624005 10610662 11248174 9636524 14175797 14104564 14358612 [Fv] Ovalitenin A 2624502.75 2216545 2079701.875 1540276.5 1606621.375 1858950.75 3785734.25 3392259.25 2940090.75 1615844 1043949.938 1091679 938842.5 1098307.125 1014068.563 1357746 1080071.25 1145256 N-α-acetyl-arginine 0 0 60549.57813 0 0 69617.44531 0 67397.14844 134437.625 0 0 49315.22656 0 0 67951.92188 0 0 70219.86719 [FA methyl,hydroxy,ethyl,dimethyl(22:4)] N-(2R-methyl-3-hydroxy-ethyl)-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine 150980.2031 172356.4219 159686.4688 0 0 0 316240.7188 229138.3906 300314.4375 450016.1563 370181.8125 318772.6875 489537.125 324237.3125 278302.3125 369589.7813 439060.375 449247.3125 Glabranin 1059708.5 769511.875 1050280.375 856364.25 712137.25 432184.875 1694686.875 1715012.875 1267026.5 401892.25 479874.25 380624.6563 261137.9844 340844.2188 0 306470.8125 901406.5 363032.8438 Ala-Asp-Cys-Gly 581346.875 434185.7188 428949.0313 135326.8906 130547.0391 194786.9844 0 0 0 0 0 0 339410.2813 256680.0625 299357.4688 411667.8438 428995.6875 528864.375 Asp-Arg 0 0 0 0 0 42986.82422 0 71382.91406 53355.0625 1192850.25 1290982.25 1365171 1039987.375 1060678.125 1223584.875 1011523.938 1154078.75 1355463.75 (-)-jasmonoyl-L-isoleucine 0 129063.3203 255409.1406 0 0 0 716988.5625 629432.1875 637775.625 716257.9375 653970.3125 726111.75 1011167.563 1054449 865473.4375 739934.5625 689110.6875 652694.875 L-Glutamate methylester 0 128531.1641 0 0 0 111203.6328 0 81792.53906 219744.5156 333021.0625 523170.7813 606466.375 449504.25 0 250372.625 617418.5 506788.2813 767621 Tyr-OEt 0 0 0 0 0 0 342240.7813 192710.7188 184682.4844 597128.25 627500.25 459555.1563 403165.3438 483899.5 358191.25 615186.0625 484209.75 461625.3125 PS(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) 0 0 0 0 0 0 0 0 0 5940863.5 4930403 4814548.5 4698881 3899543.75 3682962.75 5264812.5 4593912 4999057.5 S-Butyl-DL-homocysteine-[S,R]-sulfoximine 0 0 0 0 0 0 93795.63281 103054.3594 65795.26563 162280.6719 98911.00781 74528.5625 165383.6563 90266.48438 146648.9063 195738.2813 158512.5781 172940.5 Glu-Arg_2 0 0 67738.50781 0 0 0 0 0 0 282908.9063 289087.9688 313180.4063 300490.625 378981.1563 223833.7344 262715.0625 300951.375 326319.4375 N-(3-Oxooctanoyl)homoserine lactone 0 0 0 0 0 0 323236.8438 120583.5469 139498.4531 200150.75 348475.2188 495279.125 497721.5 378579.6875 451672.375 187322.4531 605183.3125 397594.8125 ketoconazol 0 0 0 0 0 0 0 416845.5938 492612.9688 1305777 813699.9375 885489.5625 1097287.75 1015295.938 1430898.75 1069215.875 1163675.25 818815 Quinolin-2-ol 0 0 0 0 0 0 233215.6406 155569.8281 0 0 0 0 223036.125 0 0 162562.25 0 0 (+/-)-5-[(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydro-1(2H)- naphthalenone 0 0 0 0 0 0 375151.5313 324124.875 340867.625 1264289.875 936204.9375 1155598.5 889459.875 960807.375 1352379 940541.8125 1206533.75 1206359.25 Ala-Ala-Ala 0 0 0 0 0 0 185755.5156 72146.9375 153253.8906 0 0 0 0 0 0 0 0 0 Aspidofractine 0 0 0 0 0 0 330795.6875 246123.3906 228245.2656 118347.7891 105491.7656 97015.59375 0 0 0 0 0 0 Glycylprolylhydroxyproline 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80075.00781 0 0 Lys-Ser-Ser-Ser 0 0 0 0 0 0 76233.39844 168403.6563 137181.2188 0 0 0 0 0 0 149555.2813 58730.8125 77928.58594 Asp-Met-Pro-Pro 0 0 0 0 0 0 0 0 0 189966.2969 221849.8594 86217.11719 0 169177.5625 90841.57031 316820.2813 249420.0156 294158.0313 Ala-Met-Pro-Tyr 0 0 0 0 0 0 0 0 0 241073.8125 208748.4375 247767.625 310855.7813 225233.5156 314656.1875 257130.4063 230412.3125 285004.3125 Suberylglycine 0 0 0 0 0 0 0 0 0 0 0 76184.61719 106192.2344 0 167558.5938 96405.46875 70118.14844 184107.9844 Benzimidazole 0 0 0 170704.1406 172078.9375 0 379080.2188 0 0 0 0 0 0 0 0 0 0 0 Asn-Cys-Pro-Ser 0 0 0 0 0 0 0 0 0 803511 729734.125 537576.75 924749.125 804779.4375 703325.1875 1010583.688 971275.1875 808499.5625 Glu-Gly 0 0 0 0 0 0 100370.8984 0 0 731716.125 625503.75 569652.5 690449.5 737823.4375 733429.3125 806823.1875 577755.3125 723069.6875 Cys-Thr-Cys-Cys 0 0 0 0 0 0 86026.52344 159922.5781 141086.4844 95528.67188 72359.08594 133344.1094 143295.7656 0 61126.96875 134835.8906 155672.9844 78480.38281 Leu-Asp-Gln 0 0 0 130992.8125 342392.375 0 544667.0625 723920.3125 516937.2188 0 0 0 0 0 0 0 0 0 [ST hydroxy(5:0)] 3-hydroxy-estra-1,3,5(10),6,8-pentaen-17-one 0 0 0 73094.36719 80580.94531 0 85021.90625 89942.86719 70468.51563 240796.5 196991.5 206294.2656 276991.2188 255912.7969 242607.5938 278090.625 279778.6563 270482.3438 Acetylagmatine 0 0 0 0 0 0 72630.5 0 0 0 0 0 0 0 0 0 0 0 Arg-Met-Val-Asp 0 0 0 73020.78125 65273.05469 0 194859.6563 219204.1094 70552.57031 0 0 0 0 0 0 132930.1094 156157.75 52345.98438 Arg-Met-Asn-Gln 0 0 0 0 0 0 0 61127.59766 0 0 0 0 0 0 0 0 0 0 Leu-Val-Gly 0 0 0 0 0 0 0 0 0 899143.5625 976407.5 1010572.75 1186529 1086079.125 1230617.75 2034462.125 1739672.375 1822435.5 N-Acetylvanilalanine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86907.35156 0 Met-Ala-Tyr 0 0 0 0 0 280013.2813 966577.75 872299.9375 1288964.75 0 0 0 0 0 0 556460.125 549037.4375 614981.875 Met-Gly 0 0 0 0 0 0 401165.25 211914.1094 257535 1269355.125 1017642 786760.375 481595.5938 556614.6875 445695.125 694715.25 762997.8125 790968.5625 Ala-Asp-Pro-Ser 0 0 0 0 0 0 0 0 0 449406.3125 331637.5625 377640.7188 493044.625 330418.9063 368183.9688 796021.1875 796703.4375 710205.375 Met-Met-Gln 0 0 0 0 0 0 0 0 0 264759.0313 240094.7188 71273.86719 284479.6875 244382.1563 165141.3438 259873.125 271449.4375 147426.4375 Maleimide 0 0 0 0 0 0 0 0 0 373539.25 299193 348811.1875 510378.3125 341429.3438 389072.2188 407697.9688 381749.9375 463203.125 L-Tyrosyl-L-arginine 0 0 0 0 0 0 0 0 0 546904.75 378705.4375 321472.2188 384502.9063 248145.7031 234393.1875 298277.125 276622.3125 269930.6563 N-Acetyl-ala-ala-ala-methylester 0 0 0 0 0 0 75896.00781 0 66580.76563 0 0 0 0 0 0 0 0 0 Asp-Gly-Pro-Ser 0 0 0 0 0 0 0 0 0 325257.5 212935.0313 174455.1563 350689.125 255296.3281 243128.3125 569161.9375 522989.875 436060.6563 3-Nitrotyrosine 0 0 0 0 0 0 98462.28906 209171.5469 121456.75 0 0 0 0 0 0 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID ATP 16.25996828 506.9961254 C00002 L-Glutamine 14.89463111 146.0690873 C00064 L-Arginine 24.14975721 174.1116943 C00062 L-Lysine 22.86952234 146.1054758 C00047 NAD+ 13.63068867 331.5548986 C00003 L-Glutamate 14.37138765 147.0531114 C00025 Thiamin 21.39037499 264.1046477 C00378 L-Asparagine 15.182524 132.053496 C00152 NADP+ 16.43895711 743.0761824 C00006 L-Alanine 14.60427454 89.04770611 C00041 Pyridoxine 8.047185851 169.0738938 C00314 L-Histidine 14.64125357 155.0694955 C00135 L-Tyrosine 12.98096692 181.0739858 C00082 Phosphocreatine 14.82728228 211.0359557 C02305 L-Proline 12.70588045 115.0633147 C00148 4-Aminobutanoate 15.6304563 103.0633292 C00334 L-Carnitine 13.1459692 161.1051971 C00487 Betaine 11.18814252 117.0789698 C00719 Nicotinamide 7.463728325 122.0479754 C00153 L-Serine 15.66954309 105.0426151 C00065 Pyridoxal 8.012744633 167.0582556 C00250 L-Ornithine 22.19392526 132.0898685 C00077 sn-glycero-3-Phosphocholine 14.30695632 257.1029778 C00670 L-Leucine 11.2279198 131.0946031 C00123 Creatinine 9.634414829 113.0589228 C00791 N2-Acetyl-L-lysine 14.83671119 188.1162459 C12989 Choline 20.73626629 103.0996918 C00114 N-Acetyl-L-glutamate 13.84165579 189.0638237 C00624 N-Acetylornithine 15.50939203 174.1004079 C00437 L-Citrulline 15.76207046 175.0957477 C00327 L-Methionine 11.5029712 149.0510647 C00073 L-Phenylalanine 10.16919198 165.0790354 C00079 Adenine 9.334870314 135.0545197 C00147 5-Methylthioadenosine 7.432928142 297.0898419 C00170 AMP 13.47856972 347.0634436 C00020 Hypoxanthine 10.01789696 136.0385361 C00262 S-Adenosyl-L-homocysteine 13.47281389 384.1221126 C00021 L-Kynurenine 10.83178908 208.0848121 C00328 GTP 19.07566652 522.9905825 C00044 4-Hydroxycinnamyl aldehyde 4.140772021 148.0524164 C05608 3-Dehydroteasterone 3.855235567 446.3401807 C15792 Diethanolamine 11.150477 105.0790105 C06772 Neopterin 13.70068853 253.0813748 C05926 Folate 16.34108188 441.1402593 C00504 gamma-Glutamyl-beta-cyanoalanine 11.13112876 243.0857688 C05711 Diethanolamine_2 19.71880179 105.0789903 C06772 beta-Alanyl-L-arginine 16.4730759 245.1488138 C05340 Acetyl phosphate 16.61650169 139.987513 C00227 N-Acetyl-L-citrulline 12.36629233 217.1062121 C15532 GDP 17.66519939 443.0242468 C00035 LysoPC(20:1(11Z)) 4.454942257 549.3793883 C04230 LysoPC(18:0) 4.51580736 523.3640246 C04230 PC(14:1(9Z)/15:0) 3.60061597 689.5000398 C00157 [PE (18:1/20:4)] 1-(1Z-octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine 3.840738424 751.5518139 C00350 SM(d18:1/24:1(15Z)) 4.083980509 812.6781155 C00550 [PS (18:0/20:4)] 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine 3.639026775 811.5376258 C02737 D-Galactosamine 26.19303807 179.0794527 C02262 [PC (16:0)] 1-hexadecanoyl-sn-glycero-3-phosphocholine 4.635113258 495.3327652 C04230 Iridodial 4.31612389 168.1149986 C06069 nicotinamide riboside 23.73487063 254.0904065 0 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 20.4179445 204.1475699 C01259 Glutathione disulfide 17.10050793 306.0762186 C00127 Linamarin 12.893081 247.1058541 C01594 (S)-Coclaurine 4.684417664 285.1365068 C06161 Piperidine 14.66099066 85.08915205 C01746 [PC (18:1/20:3)] 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphocholine 3.911674426 809.5944056 C00157 5-Aminopentanamide 22.71002497 116.0949281 C00990 [PC (18:2)] 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 4.588762441 519.3327441 C04230 N4-Acetylaminobutanal 7.481261158 129.0790056 C05936 Dopaminequinone 11.85265285 151.0633404 0 [PC (18:1/22:5)] 1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine 3.905793792 833.5928134 C00157 L-Valine 12.40294661 117.0789509 C00183 N2-(D-1-Carboxyethyl)-L-lysine 17.19901558 218.1268718 C04020 NG,NG-Dimethyl-L-arginine 21.56976556 202.1431201 C03626 N(pi)-Methyl-L-histidine 12.90369608 169.0850484 C01152 Hercynine 13.4501465 197.1165283 C05575 D-myo-Inositol 1,2-cyclic phosphate 15.76687148 242.0194862 C04299 [PC (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 3.978891521 757.5631108 C00157 Ne,Ne dimethyllysine 21.4586391 174.1369016 C05545 N-Carbamoyl-L-aspartate 16.50557596 176.0433356 C00438 L-Pipecolate 12.29039533 129.0789937 C00408 Creatine 14.50209157 131.0694533 C00300 [PC (14:0)] 1-tetradecanoyl-sn-glycero-3-phosphocholine 4.764289261 467.3013699 C04230 L-1-Pyrroline-3-hydroxy-5-carboxylate 10.05883507 129.0426265 C04281 4α-hydroxymethyl-4β-methyl-5α-cholesta-8,24-dien-3β-ol 3.820764414 428.365781 0 Pyridoxamine 11.74885118 168.089949 C00534 [SP] 3-dehydrosphinganine 7.042811817 299.2827954 C02934 S-Adenosyl-L-methionine 16.51303136 398.1373906 C00019 Ergothioneine 14.74249843 229.0885717 C05570 [PC (16:0/18:1)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine 3.972996458 759.5773923 C00157 Imidazole lactate 9.525950011 156.0535683 C05568 (Z)-4-Hydroxyphenylacetaldehyde-oxime 6.120559584 151.0634141 C04353 CDP-choline 15.05159702 488.1076925 C00307 O-Acetylcarnitine 10.92948221 203.1158459 C02571 N1-Methyl-2-pyridone-5-carboxamide 7.642542898 152.0585733 C05842 N6-Acetyl-N6-hydroxy-L-lysine 10.92368272 204.111112 C03955 4-Trimethylammoniobutanoate 13.2100503 145.1102771 C01181 1-Methylnicotinamide 24.49098027 136.0636985 C02918 L-Tryptophan 11.59441916 204.0900244 C00078 5,6-Dihydrothymine 14.60581917 128.0585757 C00906 3-Butynoate 11.09917401 84.02118376 C06144 2,3,4,5-Tetrahydropyridine-2-carboxylate 8.099210099 127.0632774 C00450 UDP 16.08096802 404.0026998 C00015 N6,N6,N6-Trimethyl-L-lysine 21.68670054 188.152548 C03793 gamma-Glutamyl-beta-aminopropiononitrile 9.215825985 199.0958005 C06114 SM(d18:1/22:1(13Z)) 6.894623018 784.6463373 C00550 5-Methylcytosine 9.513730165 125.0589014 C02376 Choline phosphate 14.60087019 183.0661048 C00588 Riboflavin 8.525091535 376.1382855 C00255 Biotin amide 10.39891103 243.1043099 C01893 3-Methoxyanthranilate 13.53645366 167.0582579 C05831 D-Galactosamine_2 11.24388949 179.0793009 C02262 N-Acetyl-aspartyl-glutamate 13.77499825 304.0908089 C12270 [FA (20:5)] 5Z,8Z,11Z,14Z,17Z-eicosapentaenoic acid 3.92783923 302.2249761 C06428 O-Succinyl-L-homoserine 15.26521722 219.0744311 C01118 [FA] O-Palmitoyl-R-carnitine 4.553700774 399.335213 C02990 sn-glycero-3-Phosphoethanolamine 15.32512143 215.0561569 C01233 FMLP 7.941019012 437.1990061 C11596 L-2-Amino-6-oxoheptanedioate 17.01858411 189.0638197 C03871 Imidazole-4-acetate 11.478247 126.0429052 C02835 Acetylcholine 15.80559804 145.110269 C01996 L-Methionine S-oxide 13.3608234 165.0460243 C02989 N6-Acetyl-L-lysine 12.50665285 188.116136 C02727 5,6-Dihydrothymine_2 8.917316456 128.0585709 C00906 Lactosamine 15.94079514 341.1320419 C00203 O-Succinyl-L-homoserine_2 14.11319766 219.0741549 C01118 Ectoine 12.89963326 142.0742461 C06231 7alpha-Hydroxycholest-4-en-3-one 4.843321919 400.334688 C05455 6-Acetamido-2-oxohexanoate 11.54054239 187.0843838 C05548 Urocanate 7.232823886 138.0428953 C00785 Protoporphyrin 7.197971172 562.2581376 C02191 4,6-Dihydroxyquinoline 8.485656592 161.0477003 C05639 O-Phospho-L-serine 16.09389427 185.0090771 C01005 D-Glucosamine 6-phosphate 16.79879342 259.0460877 C00352 Homocystine 14.13388955 268.0554812 C01817 Deacetoxycephalosporin C 15.95097816 357.0990829 C06565 CTP 18.14905303 482.9851311 C00063 Maltose 16.1642471 342.1163818 C00208 CMP 14.98462653 323.0521382 C00055 N1-Methyl-4-pyridone-5-carboxamide 10.92355073 152.0586525 C05843 Calophyllin B 7.374855825 296.1043801 C10054 Glaucarubolone 12.17655865 197.0812718 C08764 Ala-Lys-Asn-His 12.98904237 234.1221536 0 [Fv] Desmosdumotin C 4.045241208 312.1363301 0 Glu-Arg 18.07721943 303.1541167 0 D-2-Amino-hexano-6-lactam 12.10249315 128.094956 C05328 1-5-diazabicyclononane 21.46949085 126.1156939 0 Methyl cinnamate 4.11587981 162.0680017 C06358 2-monooleoylglycerol 3.868519943 370.3086716 0 Daminozide 7.549626334 160.0844765 C10996 DL-Methionine sulfone 11.87776248 181.0410399 0 Hexanoylglycine 4.890820721 173.1052006 0 Urethane 7.479244482 89.04766455 C01537 [ST (3:0)] (5Z,7E)-(1S,3R)-24-nor-9,10-seco-5,7,10(19)-cholatriene-1,3,23-triol 3.897836333 360.2667719 0 Bis(2-ethylhexyl)phthalate 3.859414172 390.2771608 C03690 a Cysteine adduct 17.66450678 191.0253604 0 Tetrapentylammonium 7.461457396 297.3398664 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 418.3085817 0 Lys-Lys-Met-Pro 23.06678232 251.1466879 0 3,4-Dehydrothiomorpholine-3-carboxylate 7.592320405 145.0197764 C04445 Medicagol 3.850936073 148.0159401 0 Arg-Leu-Asn-Asp 14.47351036 258.1330642 0 Leucyl-leucine 4.780462863 244.1787662 C11332 LysoPE(0:0/20:5(5Z,8Z,11Z,14Z,17Z)) 4.671074856 499.2702689 0 Dasytrichone 4.82549223 296.1043785 C10035 a Cysteine adduct_2 15.07814877 191.0253113 0 Cys-Met-Tyr-Tyr 13.50997569 289.093265 0 [PE (20:4)] 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine 4.517630376 501.2857764 0 Asp-Cys-Cys-Ser 16.73209012 426.0881251 0 LysoPE(0:0/22:4(7Z,10Z,13Z,16Z)) 4.408982782 529.3170981 0 Casein K 12.53274697 130.0742443 C01483 3,4-Dehydrothiomorpholine-3-carboxylate_2 5.544719138 145.0198486 C04445 N-acetyl-(L)-arginine 14.61278401 216.1222422 0 Asp-Gly-Pro 13.23519223 287.1121545 0 1-deoxynojirimycin 11.34327808 163.0845506 C16843 Met-Met-Val 12.64815776 379.1591966 0 Phe-Gly 11.34077129 222.1005752 0 (-)-Salsolinol 9.102289878 179.094683 C09642 O-Acetylneuraminic acid 14.52954802 309.1062292 C03525 beta-Citryl-L-glutamic acid 19.91343721 321.0697247 0 Epinephrinesulfate 13.13359824 263.0466001 0 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine 4.215772172 702.5685206 0 Asp-Asp-Gly 18.17233063 305.086215 0 L-Lysine 1,6-lactam 13.71148231 128.094955 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 369.3244727 0 N-succinyl-L-citrulline 8.112556505 275.1119989 0 Tris(butoxyethyl)phosphate 3.941693047 398.243441 C14446 Gly-Pro-Ser 9.553047042 259.1170888 0 Thalicsessine 10.72427046 369.1935815 C08714 L-thiazolidine-4-carboxylate 8.253926267 133.0197321 0 4-PIOL 15.20381495 168.0899436 C13710 Pro-Ser-Ser 13.54554495 289.1276268 0 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 5.243739259 368.344621 0 Ala-Asp-Cys-Ser 17.02840446 394.1162861 0 Glu-Glu-Glu 18.44773539 405.1382345 0 Slaframine 10.94030926 240.1473396 C06185 N-(3-acetamidopropyl)-4-aminobutanal 18.02631753 186.1370272 0 Cyclo(deltaAla-L-Val) 13.3499655 168.0898888 C11846 Phenylethylmalonamide 9.109226693 206.1056889 C07499 Ala-Leu-Lys-Pro 21.05014202 213.6398699 0 N-ethylsuccinimide 5.086416814 127.0633258 0 Elaidiccarnitine 4.470328397 425.3508252 0 Homoarginine 23.17226273 188.127294 C01924 Lys-Val-Val 9.245350013 172.1212779 0 Asn-Leu-Asn-Tyr 12.35193833 261.1220851 0 5-guanidino-3-methyl-2-oxo-pentanoate 13.72111635 187.0958132 0 Glu-Thr 14.41357807 248.1008929 0 Leu-Lys-Pro 21.25830051 356.2426094 0 N-(octanoyl)-L-homoserine 8.006053825 245.1629253 0 N6-Methyl-L-lysine 22.37439395 160.1211245 C02728 Thr-Ala 13.86560244 190.0954121 0 Lys-Val 22.01850543 245.1740367 0 N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoate 8.322947167 216.0747635 0 [FA amino(11:0)] 11-amino-undecanoic acid 8.342585574 201.1730058 0 Arg-Asn-Pro-His 17.5265406 261.1330093 0 Tributyl phosphate 4.015842908 266.1648248 C14439 Leu-Pro 9.909244143 228.1476273 0 1,2-dioctanoyl-1-amino-2,3-propanediol 4.801366138 343.2727091 0 1-deoxyxylonojirimycin 16.16865889 133.0738935 0 Asp-Pro-Ser 13.82780226 317.1226084 0 Tetradecanoylcarnitine 4.697790427 371.3036523 0 [SP hydrox] 6-hydroxysphing-4E-enine 3.979286741 315.2777732 0 Methyl 2-diazoacetamidohexonate 14.02456709 213.1114025 C01223 1,6-anhydrous-N-Acetylmuramyl-tetrapeptide 14.62936601 360.1582725 0 Cyclopamine 7.48753841 411.3142314 C10798 Pro-Arg-His 27.19667328 408.2238345 0 4-Hydroxy-4-methylglutamate 13.45425925 177.0637832 C06034 Fructoselysine 18.4614323 308.1584396 C16488 [FA hydroxy(9:1)] 4-hydroxy-2-nonenal 3.987968503 156.1150345 0 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene_2 3.796802398 368.3446834 0 3-(Dimethylamino)propyl benzoate 7.819639488 207.1260311 C14168 Hexanoylcarnitine 5.253851182 259.1785357 0 Hydroxybutyrylcarnitine 11.2947876 247.1421255 0 [PC acetyl(16:1)] 1-(9Z-hexadecenoyl)-2-acetyl-sn-glycero-3-phosphocholine 4.771731412 535.3277206 0 L-Homocitrulline 15.03719952 189.111535 C02427 cis-5-Tetradecenoylcarnitine 4.426051443 369.2883508 0 Thr-Cys 12.38357981 222.0672508 0 N-Nonanoylglycine 4.686931264 215.1523246 0 D-Pipecolicacid 11.07914595 129.0789476 0 Ile-Pro 12.93975751 228.1474812 0 [FA methyl(4:1)] 3-methyl-2-butenoic acid 15.50559801 100.0524608 0 Cerulenin 9.873322038 223.120961 C12058 Lophophorine 4.689371054 235.120896 C09573 Bendiocarb 4.565341145 223.0845567 C14433 Indoleamine 7.280128071 132.0688628 C01819 N-Decanoylglycine 4.618937275 229.1679652 0 psicoselysine 21.21234821 308.1584453 0 O-Butanoylcarnitine 8.720522547 231.1472297 C02862 N-dimethylethanolamine 18.03324274 89.08410448 0 N-Heptanoylhomoserine lactone 4.706867701 213.1365536 C11844 Stachydrine 10.61631077 143.0946512 C10172 5-Hydroxytryptophol 4.922897359 177.0791015 0 4-(1-methyl-5-hydroxy-2-pyrrolidinyl)-3-oxobutanoate methyl ester 4.89715798 215.1160015 0 Leu-Ala 12.21696696 202.1319404 0 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 12.98356021 191.0794295 0 Retronecine 13.43616515 155.0947569 C06177 L-Indospicine 22.05915747 173.1164332 C08288 Lys-Asp-Gly 15.97017844 318.1541227 0 PS(12:0/15:0) 4.139380718 665.4269927 0 Hypaphorine 8.681930913 246.1369927 C09213 O-Propanoylcarnitine 9.715375256 217.131538 C03017 Ala-Asp-Gly 14.48818611 261.0960117 0 Slaframine_2 9.600306954 240.1473719 C06185 Hexadecasphinganine 7.0348675 273.2669987 C13915 Ala-Pro 13.69784868 186.1006144 0 CTAB 7.637166137 283.3242913 C11275 [FA oxo(6:0)] N-(3-oxo-hexanoyl)-homoserine lactone 5.238158888 213.1001811 C11839 3-nitro-2-pentanol 8.585793747 133.0739035 0 Homostachydrine 9.54410507 157.1102462 C08283 Asn-Pro 14.002902 229.1064406 0 N-acetyl -D- glucosaminitol 11.97397736 223.1057631 0 Val-Pro-Arg 13.88794284 185.1165735 0 Glu-Lys-Val 18.70945084 187.1084088 0 Pro-Arg-His_2 14.17730149 408.2240638 0 N-acetyl -D- glucosaminitol_2 13.285909 223.1057279 0 S-Succinylglutathione 15.90419508 407.1000596 C03174 N5-acetyl-N5-hydroxy-L-ornithine 11.50087516 190.0955119 0 [SP (2:0)] sphinga-4E,14Z-dienine 4.140742666 297.2668873 0 Sanguinarine 13.34066661 331.0843264 C06162 Ovothiol disulfide 15.59151707 228.0807702 0 Ala-Leu-Thr-Pro 13.18214042 200.1162339 0 Leu-Asp 13.57374178 246.1216852 0 dihydrocapsaicin 3.766679326 307.2150406 C16952 5S-HETE di-endoperoxide 3.88791063 402.2254551 0 [Fv] Homoflemingin 4.630010117 219.1023235 0 L-proline amide 11.17737307 114.0793471 0 7,8-benzoflavone 5.366117786 272.0838861 0 [FA (20:2)] N-(11Z,14Z-eicosadienoyl)-ethanolamine 4.026080938 351.3142215 0 Leu-Ser 11.76495926 218.1266099 0 Thiomorpholine 3-carboxylate 13.2486113 147.0353942 C03901 Val-Gly 13.50702388 174.1004197 0 2-Methylcholine 17.81285557 117.1153022 C02224 indole-3-acetonitrile oxide 6.165434253 172.0637544 0 N-acetyl-demethylphophinothricin 9.677104954 208.0613903 0 Isovalerylalanine 9.277946507 173.1052813 0 Succinyl proline 11.75243361 215.0794351 C11711 (+/-)-5-[(tert-Butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1- naphthol 3.983812862 293.1994861 C04875 PS(36:2) 3.916789617 787.5366128 0 Chelilutine 11.31995519 377.125829 C12229 Pro-Pro 11.69261315 212.1161482 0 Casein K_2 7.694574355 130.0741894 C01483 Deoxyvasicinone 5.329539096 186.0795148 C10659 N-Ethylglycocyamine 13.42530117 207.1109087 C02852 3-Methylcrotonylglycine 12.93875687 157.0740056 0 Octylamine 15.14426246 129.1517722 C01740 Glu-Met-Thr 11.90269798 379.1408671 0 beta-Carboline 7.140957155 168.0687714 0 3,5-dihydro-5-methylidene-4H-imidazol-4-one 7.686896242 196.0961698 0 di-n-Undecylamine 7.416635313 325.3710646 0 Thiomorpholine 3-carboxylate_2 14.66267427 147.0354396 C03901 Thr-Cys_2 8.350699151 222.0672119 0 Arg-Met-Asn-His 11.09504266 278.1274039 0 Gln-Leu-Lys-His 18.74938276 262.1532565 0 L-a-glutamyl-L-Lysine 16.81688887 275.1482655 0 [PC (16:0/3:0)] 1-hexadecanoyl-2-(2E-propionyl)-sn-glycero-3-phosphocholine 4.328157709 549.3432713 0 Bis(glycerophospho)-glycerol 15.108523 400.0540051 C03853 Ala-Gln-Pro 11.87707247 314.1594776 0 cyclo-dopa 5-O-glucoside 14.88732479 357.1053552 C17751 Lys-Pro 11.34887004 243.1583372 0 Leu-Thr-Thr 16.50120912 333.1902765 0 Asp-Leu-Ser-His 17.48881223 470.2119728 0 Asp-Gly 16.3521298 190.0591224 0 Met-Asp-Gly 7.901083332 321.0999033 0 Gamma-Aminobutyryl-lysine 20.35641333 231.1580062 0 Ala-Asp-Asp-Gln 15.72487975 447.1594156 0 Leu-Gly-Ser 11.35663876 275.1484504 0 N6,N6-Dimethyladenosine 9.535799154 295.1276055 C03416 N-Ethylmaleimide 4.415407955 125.0476077 C02441 Met-Trp-Trp-Tyr 16.17775133 342.136097 0 N-(2,3-Dihydroxybenzoyl)-L-serine 13.18266844 241.0588118 C04204 N2-Succinyl-L-arginine 12.88011427 274.1281415 C03296 gamma-Glutamyl-Se-methylselenocysteine 15.93131244 312.0221881 C05695 [ST (20:5)] cholest-5-en-3beta-yl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoate) 3.791014474 670.5685568 C02530 [PC (22:6)] 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 4.471620493 567.3329104 C04230 2-Dehydro-3-deoxy-L-rhamnonate 14.52076092 162.0528886 C03979 LysoPC(22:4(7Z,10Z,13Z,16Z)) 4.415924999 571.3642003 C04230 Linatine 12.64640542 259.1170191 C05939 L-1-Pyrroline-3-hydroxy-5-carboxylate_2 12.44371591 129.0425613 C04281 PS(18:0/22:5(7Z,10Z,13Z,16Z,19Z)) 3.627812011 837.5525031 C02737 2,3-Dimethylmaleate 14.72623502 144.0423227 C00922 [PE (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine 3.817334207 715.5154068 C00350 SM(d18:1/18:1(9Z)) 4.180522037 728.5843455 C00550 PC(22:4(7Z,10Z,13Z,16Z)/P-18:0) 3.898200847 821.6295825 C00157 Imidazole-4-acetaldehyde 14.81178269 110.0480015 C05130 [PC (14:0/18:2)] 1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine 4.017020218 729.530678 C00157 Acetone cyanohydrin 15.27658548 85.05276303 C02659 LysoPC(17:0) 4.569921884 509.3484019 C04230 LysoPC(20:4(5Z,8Z,11Z,14Z)) 4.524008355 543.3326304 C04230 [PE (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine 3.882570227 739.5157064 C00350 4-Aminobutanal 10.50862175 87.0683882 C00555 [PC (16:0/20:4)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine 3.951586287 781.563085 C00157 PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z)) 3.838307102 777.5687555 C00350 [PC (16:0/18:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine 3.9921202 755.5475815 C00157 N-Acetylputrescine 19.83686877 130.1106199 C02714 SM(d18:1/18:0) 7.157334309 730.599369 C00550 [PE (16:0/18:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine 3.591685799 713.5006234 C00350 PC(22:2(13Z,16Z)/P-18:1(11Z)) 3.888816468 823.6449443 C00157 PE(18:3(6Z,9Z,12Z)/P-18:1(11Z)) 3.866858262 723.5201668 C00350 [PC (16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine 4.575203007 479.3375771 C04230 [PC (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine 3.937276547 805.5622449 C00157 N-Acetylindoxyl 4.261037003 175.0633259 C02298 LysoPC(18:1(9Z)) 4.551434619 521.3483931 C04230 N-Formimino-L-glutamate 13.58382444 174.0641729 C00439 PE(20:4(5Z,8Z,11Z,14Z)/P-18:1(11Z)) 3.84509383 749.5358339 C00350 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine 3.822594544 537.512163 C00195 [PC (18:1/18:1)] 1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine 3.94469576 785.5936239 C00157 LysoPC(O-18:0) 4.568751444 509.3847916 C04317 [PC (14:0/18:1)] 1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine 4.001698859 731.5465469 C00157 SM(d18:0/24:1(15Z)(OH)) 4.150618963 828.6718369 C00550 PC(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z)) 3.898521376 819.6135077 C00157 [PC (15:0/15:0)] 1,2-dipentadecanoyl-sn-glycero-3-phosphocholine 4.032305836 705.5311053 C00157 N-Acetyl-aspartyl-glutamate_2 15.42771163 304.0908357 C12270 [PE (16:0/22:6)] 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 3.866487709 763.5155973 C00350 PC(16:0/P-18:1(11Z)) 3.96069887 743.5826068 C00157 N2-(D-1-Carboxyethyl)-L-arginine 17.20118926 246.1330308 C04137 CMP-2-aminoethylphosphonate 14.98234833 430.0658094 C05673 L-Pipecolate_2 21.65990505 129.079073 C00408 Betaine aldehyde 10.99788646 101.0840263 C00576 SM(d18:1/22:0) 4.09373842 786.6616678 C00550 Indole 11.59091441 117.0578302 C00463 4-Guanidinobutanal 27.74677821 129.0902072 C02647 5-Guanidino-2-oxopentanoate 14.08402968 173.0801286 C03771 [PC (18:0/22:5)] 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphocholine 3.899875839 835.6079548 C00157 [PC (16:0/16:0)] 1-hexadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine 3.997990956 733.5624016 C00157 [PC (18:0/22:4)] 1-octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphocholine 3.896356359 837.6245437 C00157 N-Carbamyl-L-glutamate 15.14780764 190.0591034 C05829 [PE (16:0/16:0)] 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine 3.614187643 691.5149635 C00350 Indole_2 10.13992584 117.0577995 C00463 N2-Succinyl-L-ornithine 13.52491118 232.1060384 C03415 PC(18:0/P-18:1(11Z)) 3.949931773 771.61382 C00157 N,N-Dimethylglycine 13.6547054 103.0633301 C01026 Dethiobiotin 11.89741616 214.1318915 C01909 Guanidinoacetate 15.64788827 117.0538945 C00581 3-beta-D-Galactosyl-sn-glycerol 13.60705711 254.100368 C05401 Isopyridoxal 11.76952346 167.058142 C06051 Hercynine_2 12.15263601 197.1165941 C05575 4-Imidazolone-5-propanoate 10.98345222 156.0534608 C03680 Phosphonoacetaldehyde 14.49328812 123.9924043 C03167 [ST (2:0)] 5alpha-cholesta-8,24-dien-3beta-ol 4.946189519 384.3393773 C05437 [FA oxo(5:1/5:0/8:0)] (1S,2S)-3-oxo-2-(2Z-pentenyl)-cyclopentaneoctanoic acid 3.83547755 294.2196482 C04780 [PC (15:0)] 1-pentadecanoyl-sn-glycero-3-phosphocholine 7.391431522 481.3165779 C04230 12-OPDA 3.804087629 292.2040278 C01226 O-Acetylcarnitine_2 9.859313232 203.1157723 C02571 PS(18:0/18:1(9Z)) 4.005804927 789.5512391 C02737 3-Hydroxy-L-kynurenine 13.74068843 224.0799265 C03227 [ST (3:0)] cholest-5Z,7Z,24-trien-3beta-ol 3.881919672 382.3242582 C05107 Indole-3-acetamide 7.421902425 174.0793189 C02693 Carnosine 15.59267734 226.1066624 C00386 2,3,4,5-Tetrahydrodipicolinate 16.4942098 171.0531566 C03972 N-Acetyl-aspartyl-glutamate_3 16.51642973 304.0910843 C12270 CDP-ethanolamine 16.03755007 446.0607846 C00570 CDP-ribitol 16.33922933 537.0764304 C00789 [SP] Sphinganine-1-phosphate 7.429138335 381.2647333 C01120 N6-Acetyl-N6-hydroxy-L-lysine_2 8.457177429 204.1111499 C03955 (S)-Norcoclaurine 11.97225197 271.1203272 C06160 [SP] Sphing-4-enine-1-phosphate 7.424401828 379.2490661 C06124 Dihydroneopterin phosphate 15.5828762 335.0627289 C05925 N6-Hydroxy-L-lysine 13.51597688 162.1004912 C01028 Diacetylhydrazine 13.63076301 116.0585956 C16622 2-Phenyl-1,3-propanediol monocarbamate 5.326872209 195.0897237 C16586 Anthranilate 11.68164868 137.0476713 C00108 10-Hydroxycarbazepine 4.512303091 254.1055998 C07493 1-Nitronaphthalene 6.874745343 173.047749 C14040 Leu-Asn-Ser 12.5338047 332.1693629 0 3-(ADP)-2-phosphoglycerate 17.50491396 595.011843 C03673 Asn-Tyr 12.64349852 295.1173041 0 Tazettine 4.084024021 331.1421836 C12179 N-stearoyl histidine 4.81647644 421.3307021 0 Fructoselysine 6-phosphate 16.02137502 388.1247909 C16489 Lys-Asn-Gly 15.65395358 317.1698639 0 [PC (19:3)] 1-(10Z,13Z,16Z-nonadecatrienoyl)-sn-glycero-3-phosphocholine 4.390239631 531.3320387 0 Alatanin 2 3.75500679 831.2339484 0 3-Butylidene-7-hydroxyphthalide 4.012635303 204.0787625 C09921 Erythrulose 1-phosphate 12.56614852 200.0087876 C03394 ZAPA 13.66520114 146.0149873 C13695 p-aminobenzoyl glutamate 14.09636399 266.0906451 0 alpha-Methylstyrene 4.127361282 118.0781888 C14395 Codonopsine 11.46955632 267.1470842 C10137 Asn-Asp 15.59498429 247.0805136 0 3-methyl-1-heptene 3.863189728 112.1250868 0 Boc-Asn 7.611412013 232.1059546 C01410 LysoPE(0:0/22:5(4Z,7Z,10Z,13Z,16Z)) 4.432095969 527.3020125 0 [FA (8:2)] 2,4-octadienal 4.133024 124.0887192 0 Val-Asn-Asp 14.14770593 346.1491535 0 DMNT 4.136209579 150.1407902 0 LysoPE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 4.454735663 525.2860495 0 Ala-Asn-Gly 11.93176991 260.1123689 0 Perillyl alcohol 4.135698672 152.1200793 C02452 Ala-Asp-Gly_2 12.36408416 261.0964382 0 1,2,4-Trimethylbenzene 4.124362066 120.0938242 C14533 7,8-H2pterin-6-ylmethyl-l-(4-aminophenyl)-1-deoxy-5-[1-α -D- ribofuranosyl 5-phosphate]-D-ribitol 5.178625939 614.1729657 0 [FA (14:2)] 5,8-tetradecadienal 4.142607599 208.1828145 0 PS(O-18:0/22:4(7Z,10Z,13Z,16Z)) 3.987193488 825.5876747 0 Urethane_2 8.545009507 89.04762807 C01537 3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene 4.127322438 190.1722013 0 Ile-Met-Met-Thr 12.66480879 494.2225018 0 N-palmitoyl phenylalanine 3.725069048 403.3090815 0 SM(d16:1/18:1) 4.218314407 700.5531425 0 methiin 10.54427456 151.0301494 0 Ac-Tyr-OEt 4.419043264 251.1159288 C01657 PS(38:5) 3.655850828 809.5205367 0 Arg-Asp-Asp-Gly 16.97935244 461.1871117 0 [PC (16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 4.682993364 481.3534659 C13903 α-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 15.93179868 272.0299222 0 Thr-Ala-Asp 14.37987924 305.1226043 0 SM(d18:1/14:0) 4.248740398 674.5372671 0 Fructoselysine_2 17.29226272 308.1585033 C16488 Leu-Leu-Pro 12.68183491 341.2318395 0 SM(d16:1/22:1) 4.133557344 756.6155946 0 Trp-Trp-Tyr-Tyr 10.5704306 716.2955038 0 [FA (6:0)] O-hexanoyl-R-carnitine 7.447016658 259.178588 0 4-8dimethylnonanoylcarnitine 3.883554862 329.2569382 0 PS(40:4) 3.640690883 839.5679194 0 Ricinine 7.669951617 164.0586411 C01526 Glu-Val 12.21524435 246.1218091 0 LysoPE(0:0/18:2(9Z,12Z)) 4.588751544 477.2861721 0 Furfural 14.53298516 96.0212238 C14279 [PE (18:0)] 1-octadecanoyl-sn-glycero-3-phosphoethanolamine 4.639872168 481.3167259 0 nitrocyclohexane 4.862534531 129.0789943 0 Linoelaidylcarnitine 4.501365417 423.3349779 0 PS(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z)) 4.000815697 823.5718499 0 Asp-Gly-Arg 17.61968851 346.1600282 0 Diacetylmonoxime 5.376216117 101.0477101 C07509 2-Aminobutan-4-olide 8.156133849 101.0477489 C02926 Gentianaine 5.100807581 141.0426135 C09960 SM(d18:1/17:0) 7.181318328 716.5840126 0 Val-Ser 13.30661269 204.1111462 0 Glu-Pro 14.77418619 244.1060649 0 Ala-Ser-Ser 15.09065468 263.1121331 0 PS(O-16:0/22:2(13Z,16Z)) 4.011139551 801.5886858 0 [PC (18:1)] 1-(11Z-octadecenyl)-sn-glycero-3-phosphocholine 4.592374304 507.3687127 0 Heptadecanoylcarnitine 4.505559604 413.3506855 0 DL-2-Aminooctanoicacid 13.17095735 159.1260173 0 N-stearoyl tyrosine 4.440230901 447.3354649 0 Lichenin 25.33369157 162.0528773 C00478 Lysergic acid 5.043687224 268.1207675 C07541 trans-Hexadec-2-enoylcarnitine 4.590709332 397.3195786 0 Picolinamide 13.70104079 122.0479953 C01950 Asp-Gly-Arg_2 15.61781313 346.1601456 0 CMP-N-trimethyl-2-aminoethylphosphonate 14.07573311 472.1127921 C05674 Fasoracetam 4.94032952 196.1213174 C13311 Glu-Asp 17.10819202 262.080418 0 L-glycyl-L-hydroxyproline 13.33146709 188.0798294 0 Leu-Lys-Asp 14.37846146 374.2162203 0 Asp-Cys-Gln 14.78156242 364.1054971 0 nornorcapsaicin 4.113578421 277.1680844 0 N-Benzyloxycarbonylglycine 4.823326831 209.0689879 C03710 N1,N8-diacetylspermidine 17.46850004 229.1790337 0 Tenuazonic acid 4.790852352 197.1053231 C08511 [PE (18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine 7.393490409 479.3019143 0 Gyromitrin 12.29897692 100.063626 C08305 Stearoylcarnitine 4.442496695 427.3665728 0 N-Ethylmaleimide_2 12.07381678 125.047664 C02441 1(2H)-Isoquinolinone 11.59697331 145.0527278 C06324 5-Methoxytryptophol 5.862152266 191.0948387 0 Met-Ala-Gly 12.530078 277.1096375 0 [FA (5:2)] 2,4-pentadienoic acid 13.87947941 98.03678922 0 mildronate 11.98165454 146.105493 0 Met-Met-Met 13.87739853 411.1314732 0 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate_2 11.41265692 191.0795593 0 Isoquinoline 8.679253693 129.0577851 C06323 allopurinol 15.1177464 136.0384151 D00224 Verticine 3.702298645 431.3404834 C10830 L-Homocitrulline_2 16.94304807 189.1114248 C02427 Asn-Asn-Pro-His 16.44646899 480.207621 0 N-hydroxyvaline 7.41426483 133.0739153 0 Phe-Trp 9.710972862 351.1578807 0 PS(O-18:0/20:3(8Z,11Z,14Z)) 4.006242126 799.5737676 0 Indoleacrylicacid 8.68181375 187.063357 0 Met-Thr-Asp 13.09090246 365.125928 0 Behenoylglycine 3.797634421 397.3559527 0 Costunolide 4.358841381 232.1464419 C09382 1-5-diazabicyclononane_2 15.01040552 126.1157058 0 Butenylcarnitine 9.19739146 229.1315377 0 N5-(L-1-Carboxyethyl)-L-ornithine 17.16224991 204.1111753 C04210 3-Methyleneoxindole 7.457873634 145.0527893 C02796 Cys-Lys-Met-Gln 16.22977356 508.2132436 0 Lys-Trp-Asn 13.96462919 446.2282735 0 Phe-Pro 8.774294463 262.1319188 0 PS(38:2) 4.043806011 815.5690052 0 Asn-Asn-Asn 11.52227789 360.1388397 0 5,8,13,13a-Tetrahydrocolumbamine 9.913918997 341.1622455 C04118 PS(22:1(11Z)/0:0) 4.372031769 579.3533231 0 d1-piperidine-dicarboxylate 9.48407332 173.0688239 0 Valeroidine 4.889973795 241.167699 C10869 PC(16:0/5:0(COOH)) 4.238681493 609.3645286 0 PC(16:0/5:0(CHO)) 4.344364575 593.3696266 0 [Fv] Ovalitenin A 3.958752245 278.0945886 0 N-α-acetyl-arginine 17.29773998 216.1222219 0 [FA methyl,hydroxy,ethyl,dimethyl(22:4)] N-(2R-methyl-3-hydroxy-ethyl)-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine 4.954739869 417.3608467 0 Glabranin 3.960670897 324.1364195 C09752 Ala-Asp-Cys-Gly 13.11350206 364.1055998 0 Asp-Arg 18.03842537 289.1386822 0 (-)-jasmonoyl-L-isoleucine 3.784902893 323.2097411 0 L-Glutamate methylester 7.472194663 161.0687497 C05016 Tyr-OEt 4.400311185 209.1052834 C01458 PS(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) 4.034936029 795.5410096 0 S-Butyl-DL-homocysteine-[S,R]-sulfoximine 8.868814189 222.1034153 C04543 Glu-Arg_2 16.59734199 303.1541006 0 N-(3-Oxooctanoyl)homoserine lactone 4.372494649 241.1315634 C11841 ketoconazol 4.822522926 463.2343096 0 Quinolin-2-ol 4.523051714 145.0527339 C06338 (+/-)-5-[(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydro-1(2H)- naphthalenone 3.85478286 291.1836196 C04883 Ala-Ala-Ala 11.8721539 231.1219897 0 Aspidofractine 12.92707529 366.1939564 C09040 Glycylprolylhydroxyproline 13.83018644 285.1320917 0 Lys-Ser-Ser-Ser 16.27735679 407.2018701 0 Asp-Met-Pro-Pro 11.6788198 458.1840278 0 Ala-Met-Pro-Tyr 8.416438256 480.2047197 0 Suberylglycine 9.472577468 231.1108186 0 Benzimidazole 7.467142975 118.0531262 C02009 Asn-Cys-Pro-Ser 13.8554368 419.14794 0 Glu-Gly 15.01260705 204.0748314 0 Cys-Thr-Cys-Cys 16.73194434 428.0852397 0 Leu-Asp-Gln 10.8694352 374.1803594 0 [ST hydroxy(5:0)] 3-hydroxy-estra-1,3,5(10),6,8-pentaen-17-one 9.125223202 266.1302072 C14303 Acetylagmatine 17.25695311 172.1324685 C02131 Arg-Met-Val-Asp 17.33482277 519.2466239 0 Arg-Met-Asn-Gln 17.27276763 547.2531894 0 Leu-Val-Gly 13.90879678 287.1847472 0 N-Acetylvanilalanine 11.48585591 253.0953004 0 Met-Ala-Tyr 12.69181567 383.1520527 0 Met-Gly 12.5217249 206.0723478 0 Ala-Asp-Pro-Ser 14.22325638 388.1593495 0 Met-Met-Gln 18.17742067 408.1494996 0 Maleimide 8.526391376 97.01642725 C07272 L-Tyrosyl-L-arginine 14.07324496 337.1755587 C02993 N-Acetyl-ala-ala-ala-methylester 5.37734885 287.1484256 C11329 Asp-Gly-Pro-Ser 13.50956558 374.1436892 0 3-Nitrotyrosine 10.93952342 226.0592423 0 METABOLITES_END #END