#METABOLOMICS WORKBENCH carlo_g_20190619_205514 DATATRACK_ID:1744 STUDY_ID:ST001201 ANALYSIS_ID:AN001998 PROJECT_ID:PR000809 VERSION 1 CREATED_ON June 24, 2019, 1:02 pm #PROJECT PR:PROJECT_TITLE System-wide biochemical analysis reveals ozonide and artemisinin antimalarials PR:PROJECT_TITLE initially act by disrupting malaria parasite haemoglobin digestion PR:PROJECT_SUMMARY Artemisinins are currently the first-line antimalarials, and rely on a peroxide PR:PROJECT_SUMMARY pharmacophore for their potent activity. OZ277 (arterolane) and OZ439 PR:PROJECT_SUMMARY (artefenomel) are newer synthetic peroxide-based antimalarials with potent PR:PROJECT_SUMMARY activity against the deadliest malaria parasite, Plasmodium falciparum. Here we PR:PROJECT_SUMMARY used a “multi-omics” workflow, in combination with activity-based protein PR:PROJECT_SUMMARY profiling (ABPP), to demonstrate that peroxide antimalarials initially target PR:PROJECT_SUMMARY the haemoglobin (Hb) digestion pathway to kill malaria parasites. Time-dependent PR:PROJECT_SUMMARY metabolomic profiling of peroxide-treated P. falciparum infected red blood cells PR:PROJECT_SUMMARY (iRBCs) revealed a rapid depletion of short Hb-derived peptides, while PR:PROJECT_SUMMARY untargeted peptidomics showed accumulation of longer Hb peptides. Quantitative PR:PROJECT_SUMMARY proteomics and ABPP assays demonstrated that Hb digesting proteases were PR:PROJECT_SUMMARY significantly increased in abundance and activity following treatment, PR:PROJECT_SUMMARY respectively. The association between peroxide activity and Hb catabolism was PR:PROJECT_SUMMARY also confirmed in a K13-mutant artemisinin resistant parasite line. To PR:PROJECT_SUMMARY demonstrate that compromised Hb catabolism may be a primary mechanism involved PR:PROJECT_SUMMARY in peroxide antimalarial activity, we showed that parasites forced to rely PR:PROJECT_SUMMARY solely on Hb digestion for amino acids became hypersensitive to short peroxide PR:PROJECT_SUMMARY exposures. Quantitative proteomics analysis also revealed parasite proteins PR:PROJECT_SUMMARY involved in translation and the ubiquitin-proteasome system were enriched PR:PROJECT_SUMMARY following drug treatment, suggestive of the parasite engaging a stress response PR:PROJECT_SUMMARY to mitigate peroxide-induced damage. Taken together, these data point to a PR:PROJECT_SUMMARY mechanism of action involving initial impairment of Hb catabolism, and indicate PR:PROJECT_SUMMARY that the parasite regulates protein turnover to manage peroxide-induced damage. PR:INSTITUTE Monash University PR:LAST_NAME Giannangelo PR:FIRST_NAME Carlo PR:ADDRESS 381 Royal Parade, Parkville, Victoria, 3052, Australia PR:EMAIL carlo.giannangelo@monash.edu PR:PHONE 99039282 #STUDY ST:STUDY_TITLE Peroxide antimalarial treatment timecourse on trophozoite-stage P. falciparum ST:STUDY_TITLE parasites ST:STUDY_SUMMARY Red blood cells (RBCs) infected with trophozoite stage P. falciparum parasites ST:STUDY_SUMMARY (3D7 strain) at 10% parasitaemia and 2% haematocrit were treated with OZ277 (300 ST:STUDY_SUMMARY nM), OZ439 (300 nM), DHA (100 nM) or vehicle (0.03% DMSO). This was a ST:STUDY_SUMMARY 4-timepoint study, with samples taken 0, 0.5, 1.5 and 3 h after drug or vehicle ST:STUDY_SUMMARY addition. Samples treated with vehicle acted as the untreated control. Samples ST:STUDY_SUMMARY from drug treated uninfected RBCs were also taken to ensure the observed drug ST:STUDY_SUMMARY effects were parasite specific. ST:INSTITUTE Monash University ST:LAST_NAME Giannangelo ST:FIRST_NAME Carlo ST:ADDRESS 381 Royal Parade, Parkville, Victoria, 3052, Australia ST:EMAIL carlo.giannangelo@monash.edu ST:PHONE 99039282 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Plasmodium falciparum;Homo sapiens SU:TAXONOMY_ID 5833/9606 SU:GENOTYPE_STRAIN 3D7 SU:AGE_OR_AGE_RANGE 28-34 h post invasion #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 0h_DHA_iRBC_a cell_type:iRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_OZ439_iRBC_a cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DMSO_iRBC_a cell_type:iRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DHA_unRBC_a cell_type:unRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_OZ439_unRBC_a cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DMSO_unRBC_a cell_type:unRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0_5h_DHA_iRBC_a cell_type:iRBC | treatment:DHA | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_OZ439_iRBC_a cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DMSO_iRBC_a cell_type:iRBC | treatment:DMSO | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DHA_unRBC_a cell_type:unRBC | treatment:DHA | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_OZ439_unRBC_a cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DMSO_unRBC_a cell_type:unRBC | treatment:DMSO | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DHA_iRBC_a cell_type:iRBC | treatment:DHA | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_OZ439_iRBC_a cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DMSO_iRBC_a cell_type:iRBC | treatment:DMSO | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DHA_unRBC_a cell_type:unRBC | treatment:DHA | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_OZ439_unRBC_a cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DMSO_unRBC_a cell_type:unRBC | treatment:DMSO | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 3h_DHA_iRBC_a cell_type:iRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_OZ439_iRBC_a cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DMSO_iRBC_a cell_type:iRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DHA_unRBC_a cell_type:unRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_OZ439_unRBC_a cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DMSO_unRBC_a cell_type:unRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 0h_DHA_iRBC_aa cell_type:iRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_OZ277_iRBC_a cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DMSO_iRBC_aa cell_type:iRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DHA_unRBC_aa cell_type:unRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_OZ277_unRBC_a cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DMSO_unRBC_aa cell_type:unRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0_5h_DHA_iRBC_aa cell_type:iRBC | treatment:DHA | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_OZ277_iRBC_a cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DMSO_iRBC_aa cell_type:iRBC | treatment:DMSO | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DHA_unRBC_aa cell_type:unRBC | treatment:DHA | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_OZ277_unRBC_a cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DMSO_unRBC_aa cell_type:unRBC | treatment:DMSO | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DHA_iRBC_aa cell_type:iRBC | treatment:DHA | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_OZ277_iRBC_a cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DMSO_iRBC_aa cell_type:iRBC | treatment:DMSO | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DHA_unRBC_aa cell_type:unRBC | treatment:DHA | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_OZ277_unRBC_a cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DMSO_unRBC_aa cell_type:unRBC | treatment:DMSO | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 3h_DHA_iRBC_aa cell_type:iRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_OZ277_iRBC_a cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DMSO_iRBC_aa cell_type:iRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DHA_unRBC_aa cell_type:unRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_OZ277_unRBC_a cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DMSO_unRBC_aa cell_type:unRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 0h_DHA_iRBC_b cell_type:iRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_OZ439_iRBC_b cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DMSO_iRBC_b cell_type:iRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DHA_unRBC_b cell_type:unRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_OZ439_unRBC_b cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DMSO_unRBC_b cell_type:unRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0_5h_DHA_iRBC_b cell_type:iRBC | treatment:DHA | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_OZ439_iRBC_b cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DMSO_iRBC_b cell_type:iRBC | treatment:DMSO | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DHA_unRBC_b cell_type:unRBC | treatment:DHA | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_OZ439_unRBC_b cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DMSO_unRBC_b cell_type:unRBC | treatment:DMSO | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DHA_iRBC_b cell_type:iRBC | treatment:DHA | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_OZ439_iRBC_b cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DMSO_iRBC_b cell_type:iRBC | treatment:DMSO | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DHA_unRBC_b cell_type:unRBC | treatment:DHA | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_OZ439_unRBC_b cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DMSO_unRBC_b cell_type:unRBC | treatment:DMSO | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 3h_DHA_iRBC_b cell_type:iRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_OZ439_iRBC_b cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DMSO_iRBC_b cell_type:iRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DHA_unRBC_b cell_type:unRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_OZ439_unRBC_b cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DMSO_unRBC_b cell_type:unRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 0h_DHA_iRBC_bb cell_type:iRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_OZ277_iRBC_b cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DMSO_iRBC_bb cell_type:iRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DHA_unRBC_bb cell_type:unRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_OZ277_unRBC_b cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DMSO_unRBC_bb cell_type:unRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0_5h_DHA_iRBC_bb cell_type:iRBC | treatment:DHA | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_OZ277_iRBC_b cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DMSO_iRBC_bb cell_type:iRBC | treatment:DMSO | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DHA_unRBC_bb cell_type:unRBC | treatment:DHA | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_OZ277_unRBC_b cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DMSO_unRBC_bb cell_type:unRBC | treatment:DMSO | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DHA_iRBC_bb cell_type:iRBC | treatment:DHA | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_OZ277_iRBC_b cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DMSO_iRBC_bb cell_type:iRBC | treatment:DMSO | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DHA_unRBC_bb cell_type:unRBC | treatment:DHA | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_OZ277_unRBC_b cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DMSO_unRBC_bb cell_type:unRBC | treatment:DMSO | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 3h_DHA_iRBC_bb cell_type:iRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_OZ277_iRBC_b cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DMSO_iRBC_bb cell_type:iRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DHA_unRBC_bb cell_type:unRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_OZ277_unRBC_b cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DMSO_unRBC_bb cell_type:unRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 0h_DHA_iRBC_c cell_type:iRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_OZ439_iRBC_c cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DMSO_iRBC_c cell_type:iRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DHA_unRBC_c cell_type:unRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_OZ439_unRBC_c cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DMSO_unRBC_c cell_type:unRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0_5h_DHA_iRBC_c cell_type:iRBC | treatment:DHA | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_OZ439_iRBC_c cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DMSO_iRBC_c cell_type:iRBC | treatment:DMSO | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DHA_unRBC_c cell_type:unRBC | treatment:DHA | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_OZ439_unRBC_c cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DMSO_unRBC_c cell_type:unRBC | treatment:DMSO | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DHA_iRBC_c cell_type:iRBC | treatment:DHA | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_OZ439_iRBC_c cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DMSO_iRBC_c cell_type:iRBC | treatment:DMSO | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DHA_unRBC_c cell_type:unRBC | treatment:DHA | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_OZ439_unRBC_c cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DMSO_unRBC_c cell_type:unRBC | treatment:DMSO | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 3h_DHA_iRBC_c cell_type:iRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_OZ439_iRBC_c cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DMSO_iRBC_c cell_type:iRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DHA_unRBC_c cell_type:unRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_OZ439_unRBC_c cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DMSO_unRBC_c cell_type:unRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 0h_DHA_iRBC_cc cell_type:iRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_OZ277_iRBC_c cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DMSO_iRBC_cc cell_type:iRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DHA_unRBC_cc cell_type:unRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_OZ277_unRBC_c cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DMSO_unRBC_cc cell_type:unRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0_5h_DHA_iRBC_cc cell_type:iRBC | treatment:DHA | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_OZ277_iRBC_c cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DMSO_iRBC_cc cell_type:iRBC | treatment:DMSO | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DHA_unRBC_cc cell_type:unRBC | treatment:DHA | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_OZ277_unRBC_c cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DMSO_unRBC_cc cell_type:unRBC | treatment:DMSO | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DHA_iRBC_cc cell_type:iRBC | treatment:DHA | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_OZ277_iRBC_c cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DMSO_iRBC_cc cell_type:iRBC | treatment:DMSO | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DHA_unRBC_cc cell_type:unRBC | treatment:DHA | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_OZ277_unRBC_c cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DMSO_unRBC_cc cell_type:unRBC | treatment:DMSO | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 3h_DHA_iRBC_cc cell_type:iRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_OZ277_iRBC_c cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DMSO_iRBC_cc cell_type:iRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DHA_unRBC_cc cell_type:unRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_OZ277_unRBC_c cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DMSO_unRBC_cc cell_type:unRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 0h_DHA_iRBC_d cell_type:iRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_OZ439_iRBC_d cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DMSO_iRBC_d cell_type:iRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DHA_unRBC_d cell_type:unRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_OZ439_unRBC_d cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DMSO_unRBC_d cell_type:unRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0_5h_DHA_iRBC_d cell_type:iRBC | treatment:DHA | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_OZ439_iRBC_d cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DMSO_iRBC_d cell_type:iRBC | treatment:DMSO | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DHA_unRBC_d cell_type:unRBC | treatment:DHA | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_OZ439_unRBC_d cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DMSO_unRBC_d cell_type:unRBC | treatment:DMSO | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DHA_iRBC_d cell_type:iRBC | treatment:DHA | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_OZ439_iRBC_d cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DMSO_iRBC_d cell_type:iRBC | treatment:DMSO | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DHA_unRBC_d cell_type:unRBC | treatment:DHA | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_OZ439_unRBC_d cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DMSO_unRBC_d cell_type:unRBC | treatment:DMSO | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 3h_DHA_iRBC_d cell_type:iRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_OZ439_iRBC_d cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DMSO_iRBC_d cell_type:iRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DHA_unRBC_d cell_type:unRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_OZ439_unRBC_d cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DMSO_unRBC_d cell_type:unRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 0h_DHA_iRBC_dd cell_type:iRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_OZ277_iRBC_d cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DMSO_iRBC_dd cell_type:iRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DHA_unRBC_dd cell_type:unRBC | treatment:DHA | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_OZ277_unRBC_d cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0h_DMSO_unRBC_dd cell_type:unRBC | treatment:DMSO | treatment_duration_(h):- SUBJECT_SAMPLE_FACTORS - 0_5h_DHA_iRBC_dd cell_type:iRBC | treatment:DHA | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_OZ277_iRBC_d cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DMSO_iRBC_dd cell_type:iRBC | treatment:DMSO | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DHA_unRBC_dd cell_type:unRBC | treatment:DHA | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_OZ277_unRBC_d cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 0_5h_DMSO_unRBC_dd cell_type:unRBC | treatment:DMSO | treatment_duration_(h):0.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DHA_iRBC_dd cell_type:iRBC | treatment:DHA | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_OZ277_iRBC_d cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DMSO_iRBC_dd cell_type:iRBC | treatment:DMSO | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DHA_unRBC_dd cell_type:unRBC | treatment:DHA | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_OZ277_unRBC_d cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 1_5h_DMSO_unRBC_dd cell_type:unRBC | treatment:DMSO | treatment_duration_(h):1.5 SUBJECT_SAMPLE_FACTORS - 3h_DHA_iRBC_dd cell_type:iRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_OZ277_iRBC_d cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DMSO_iRBC_dd cell_type:iRBC | treatment:DMSO | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DHA_unRBC_dd cell_type:unRBC | treatment:DHA | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_OZ277_unRBC_d cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):3 SUBJECT_SAMPLE_FACTORS - 3h_DMSO_unRBC_dd cell_type:unRBC | treatment:DMSO | treatment_duration_(h):3 #COLLECTION CO:COLLECTION_SUMMARY Infected RBCs were adjusted to 10% parasitaemia and 2% haematocrit and the CO:COLLECTION_SUMMARY culture medium refreshed prior to drug addition. Following the drug incubation CO:COLLECTION_SUMMARY period, 1E8 cells were pelleted by centrifugation at 1,000 x g for 3 min and the CO:COLLECTION_SUMMARY culture medium was removed. Parasite metabolism was quenched by the addition of CO:COLLECTION_SUMMARY ice-cold PBS, pelleted again and the supernatant discarded prior to metabolite CO:COLLECTION_SUMMARY extraction. Metabolites were extracted from the cell pellet using 150 µL of CO:COLLECTION_SUMMARY cold chloroform/methanol/water (1:3:1). The extraction solvent containing the CO:COLLECTION_SUMMARY internal standard compounds CHAPS CO:COLLECTION_SUMMARY (3-[(3-cholamidopropyl)-dimethylammonio]-1-propanesulfonate), CAPS CO:COLLECTION_SUMMARY (3-(cyclohexylamino)-1-propanesulfonic acid), PIPES CO:COLLECTION_SUMMARY (1,4-piperazinediethanesulfonic acid) and TRIS CO:COLLECTION_SUMMARY (2-amino-2-(hydroxymethyl)-1,3-propanediol) was directly added to the cell CO:COLLECTION_SUMMARY pellet, mixed by pipetting and subjected to automatic vortex mixing for 1 h at CO:COLLECTION_SUMMARY 4°C. Following the 1 h incubation, samples were pelleted by centrifugation at CO:COLLECTION_SUMMARY 21,100 x g for 10 min, 110 µL of particle free supernatant was transferred to CO:COLLECTION_SUMMARY glass LC-MS vials and stored at -80°C until analysis. A 15 µL aliquot of each CO:COLLECTION_SUMMARY sample was combined to generate a pooled biological quality control (PBQC) CO:COLLECTION_SUMMARY sample. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY Trophozoite stage P. falciparum infected RBCs (10% parasitaemia and 2% Hct) were TR:TREATMENT_SUMMARY treated with OZ277 (300 nM), OZ439 (300 nM), DHA (100 nM) or an equivalent TR:TREATMENT_SUMMARY volume of DMSO (0.03%) for 0, 0.5, 1.5 and 3 h. During the drug incubation TR:TREATMENT_SUMMARY period parasites were at 37°C under a gas atmosphere of 94% N2, 5% CO2 and 1% TR:TREATMENT_SUMMARY O2. TR:TREATMENT_COMPOUND OZ277 (arterolane), OZ439 (artefenomel) and dihydroartemisinin (DHA) TR:TREATMENT_VEHICLE DMSO TR:CELL_MEDIA Complete RPMI medium (10.4 g/L) containing HEPES (5.94 g/L), hypoxanthine (50 TR:CELL_MEDIA mg/L), sodium bicarbonate (2.1 g/L) and Albumax II (5 g/L). TR:CELL_MEDIA_LASTCHANGED Immediately prior to initiation of drug incubation #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Infected RBCs were adjusted to 10% parasitaemia and 2% haematocrit and the SP:SAMPLEPREP_SUMMARY culture medium refreshed prior to drug addition. Following the drug incubation SP:SAMPLEPREP_SUMMARY period, 1E8 cells were pelleted by centrifugation at 1,000 x g for 3 min and the SP:SAMPLEPREP_SUMMARY culture medium was removed. Parasite metabolism was quenched by the addition of SP:SAMPLEPREP_SUMMARY ice-cold PBS, pelleted again and the supernatant discarded prior to metabolite SP:SAMPLEPREP_SUMMARY extraction. Metabolites were extracted from the cell pellet using 150 µL of SP:SAMPLEPREP_SUMMARY cold chloroform/methanol/water (1:3:1). The extraction solvent containing the SP:SAMPLEPREP_SUMMARY internal standard compounds CHAPS SP:SAMPLEPREP_SUMMARY (3-[(3-cholamidopropyl)-dimethylammonio]-1-propanesulfonate), CAPS SP:SAMPLEPREP_SUMMARY (3-(cyclohexylamino)-1-propanesulfonic acid), PIPES SP:SAMPLEPREP_SUMMARY (1,4-piperazinediethanesulfonic acid) and TRIS SP:SAMPLEPREP_SUMMARY (2-amino-2-(hydroxymethyl)-1,3-propanediol) was directly added to the cell SP:SAMPLEPREP_SUMMARY pellet, mixed by pipetting and subjected to automatic vortex mixing for 1 h at SP:SAMPLEPREP_SUMMARY 4°C. Following the 1 h incubation, samples were pelleted by centrifugation at SP:SAMPLEPREP_SUMMARY 21,100 x g for 10 min, 110 µL of particle free supernatant was transferred to SP:SAMPLEPREP_SUMMARY glass LC-MS vials and stored at -80°C until analysis. A 15 µL aliquot of each SP:SAMPLEPREP_SUMMARY sample was combined to generate a pooled biological quality control (PBQC) SP:SAMPLEPREP_SUMMARY sample. SP:PROCESSING_STORAGE_CONDITIONS Described in summary #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The 32 min gradient HPLC run was from 80% B to 50% B over 15 min, then to 5% B CH:CHROMATOGRAPHY_SUMMARY at 18 min, followed by a wash with 5% B for 3 min and re-equilibrated with 80% B CH:CHROMATOGRAPHY_SUMMARY at a flow rate of 0.3 mL/min. CH:CHROMATOGRAPHY_TYPE pHILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm, 5um) CH:SOLVENT_A 20 mM ammonium carbonate CH:SOLVENT_B 100% acetonitrile #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Metabolite detection was performed using a high-resolution Q Exactive MS MS:MS_COMMENTS (ThermoFisher) in both positive and negative ionisation modes. The PBQC sample MS:MS_COMMENTS was run periodically throughout each LC-MS batch to monitor signal MS:MS_COMMENTS reproducibility and support downstream metabolite identification. Extraction MS:MS_COMMENTS solvent blank samples were also analysed to identify possible contaminating MS:MS_COMMENTS chemical species. To aid in metabolite identification, approximately 250 MS:MS_COMMENTS authentic metabolite standards were analysed prior to each LC-MS batch and their MS:MS_COMMENTS peaks and retention time manually checked using the ToxID software MS:MS_COMMENTS (ThermoFisher). Metabolomics data were analysed using the IDEOM workflow (Creek MS:MS_COMMENTS et al. 2012) . Briefly, the IDEOM processing pipeline uses msconvert for MS:MS_COMMENTS conversion of raw files to mzXML files and split polarity, XCMS to extract raw MS:MS_COMMENTS peak intensities and mzMatch to align samples, filter noise, fill missing peaks MS:MS_COMMENTS and annotate related peaks. Manual assessment of spiked internal standards, MS:MS_COMMENTS total ion chromatograms and median peak heights ensured signal reproducibility MS:MS_COMMENTS and allowed exclusion of outlier samples. High confidence metabolite MS:MS_COMMENTS identification (MSI level 1) was made by matching accurate mass and retention MS:MS_COMMENTS time to authentic metabolite standards. Putative identifications (MSI level 2) MS:MS_COMMENTS for metabolites lacking standards were based on exact mass and predicted MS:MS_COMMENTS retention times. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak intensity MS_METABOLITE_DATA_START Samples 0_5h_DHA_iRBC_a 0_5h_DHA_iRBC_aa 0_5h_DHA_iRBC_b 0_5h_DHA_iRBC_bb 0_5h_DHA_iRBC_c 0_5h_DHA_iRBC_cc 0_5h_DHA_iRBC_dd 0_5h_DHA_unRBC_a 0_5h_DHA_unRBC_aa 0_5h_DHA_unRBC_b 0_5h_DHA_unRBC_bb 0_5h_DHA_unRBC_c 0_5h_DHA_unRBC_cc 0_5h_DHA_unRBC_d 0_5h_DHA_unRBC_dd 0_5h_DMSO_iRBC_a 0_5h_DMSO_iRBC_b 0_5h_DMSO_iRBC_bb 0_5h_DMSO_iRBC_c 0_5h_DMSO_iRBC_cc 0_5h_DMSO_iRBC_d 0_5h_DMSO_iRBC_dd 0_5h_DMSO_unRBC_a 0_5h_DMSO_unRBC_aa 0_5h_DMSO_unRBC_b 0_5h_DMSO_unRBC_bb 0_5h_DMSO_unRBC_c 0_5h_DMSO_unRBC_cc 0_5h_DMSO_unRBC_dd 0_5h_OZ277_iRBC_a 0_5h_OZ277_iRBC_b 0_5h_OZ277_iRBC_c 0_5h_OZ277_iRBC_d 0_5h_OZ277_unRBC_a 0_5h_OZ277_unRBC_b 0_5h_OZ277_unRBC_c 0_5h_OZ277_unRBC_d 0_5h_OZ439_iRBC_a 0_5h_OZ439_iRBC_b 0_5h_OZ439_iRBC_c 0_5h_OZ439_iRBC_d 0_5h_OZ439_unRBC_a 0_5h_OZ439_unRBC_b 0_5h_OZ439_unRBC_c 0h_DHA_iRBC_a 0h_DHA_iRBC_aa 0h_DHA_iRBC_b 0h_DHA_iRBC_bb 0h_DHA_iRBC_c 0h_DHA_iRBC_cc 0h_DHA_iRBC_dd 0h_DHA_unRBC_a 0h_DHA_unRBC_aa 0h_DHA_unRBC_b 0h_DHA_unRBC_c 0h_DHA_unRBC_cc 0h_DHA_unRBC_d 0h_DHA_unRBC_dd 0h_DMSO_iRBC_a 0h_DMSO_iRBC_aa 0h_DMSO_iRBC_b 0h_DMSO_iRBC_bb 0h_DMSO_iRBC_cc 0h_DMSO_iRBC_d 0h_DMSO_iRBC_dd 0h_DMSO_unRBC_aa 0h_DMSO_unRBC_b 0h_DMSO_unRBC_bb 0h_DMSO_unRBC_c 0h_DMSO_unRBC_cc 0h_DMSO_unRBC_dd 0h_OZ277_iRBC_a 0h_OZ277_iRBC_b 0h_OZ277_iRBC_c 0h_OZ277_iRBC_d 0h_OZ277_unRBC_a 0h_OZ277_unRBC_b 0h_OZ277_unRBC_c 0h_OZ277_unRBC_d 0h_OZ439_iRBC_b 0h_OZ439_iRBC_c 0h_OZ439_unRBC_a 0h_OZ439_unRBC_b 0h_OZ439_unRBC_c 0h_OZ439_unRBC_d 1_5h_DHA_iRBC_a 1_5h_DHA_iRBC_aa 1_5h_DHA_iRBC_b 1_5h_DHA_iRBC_bb 1_5h_DHA_iRBC_c 1_5h_DHA_iRBC_cc 1_5h_DHA_iRBC_d 1_5h_DHA_iRBC_dd 1_5h_DHA_unRBC_a 1_5h_DHA_unRBC_aa 1_5h_DHA_unRBC_b 1_5h_DHA_unRBC_c 1_5h_DHA_unRBC_cc 1_5h_DHA_unRBC_dd 1_5h_DMSO_iRBC_a 1_5h_DMSO_iRBC_aa 1_5h_DMSO_iRBC_b 1_5h_DMSO_iRBC_bb 1_5h_DMSO_iRBC_c 1_5h_DMSO_iRBC_cc 1_5h_DMSO_iRBC_dd 1_5h_DMSO_unRBC_a 1_5h_DMSO_unRBC_aa 1_5h_DMSO_unRBC_b 1_5h_DMSO_unRBC_bb 1_5h_DMSO_unRBC_c 1_5h_DMSO_unRBC_cc 1_5h_DMSO_unRBC_d 1_5h_DMSO_unRBC_dd 1_5h_OZ277_iRBC_a 1_5h_OZ277_iRBC_b 1_5h_OZ277_iRBC_c 1_5h_OZ277_iRBC_d 1_5h_OZ277_unRBC_a 1_5h_OZ277_unRBC_b 1_5h_OZ277_unRBC_c 1_5h_OZ277_unRBC_d 1_5h_OZ439_iRBC_a 1_5h_OZ439_iRBC_b 1_5h_OZ439_iRBC_c 1_5h_OZ439_unRBC_a 1_5h_OZ439_unRBC_b 1_5h_OZ439_unRBC_c 1_5h_OZ439_unRBC_d 3h_DHA_iRBC_a 3h_DHA_iRBC_aa 3h_DHA_iRBC_b 3h_DHA_iRBC_c 3h_DHA_iRBC_cc 3h_DHA_iRBC_dd 3h_DHA_unRBC_a 3h_DHA_unRBC_aa 3h_DHA_unRBC_b 3h_DHA_unRBC_bb 3h_DHA_unRBC_c 3h_DHA_unRBC_cc 3h_DHA_unRBC_d 3h_DHA_unRBC_dd 3h_DMSO_iRBC_a 3h_DMSO_iRBC_aa 3h_DMSO_iRBC_b 3h_DMSO_iRBC_bb 3h_DMSO_iRBC_c 3h_DMSO_iRBC_cc 3h_DMSO_iRBC_d 3h_DMSO_iRBC_dd 3h_DMSO_unRBC_a 3h_DMSO_unRBC_aa 3h_DMSO_unRBC_b 3h_DMSO_unRBC_bb 3h_DMSO_unRBC_c 3h_DMSO_unRBC_cc 3h_DMSO_unRBC_d 3h_DMSO_unRBC_dd 3h_OZ277_iRBC_a 3h_OZ277_iRBC_b 3h_OZ277_iRBC_c 3h_OZ277_iRBC_d 3h_OZ277_unRBC_a 3h_OZ277_unRBC_b 3h_OZ277_unRBC_c 3h_OZ277_unRBC_d 3h_OZ439_iRBC_a 3h_OZ439_iRBC_b 3h_OZ439_iRBC_c 3h_OZ439_iRBC_d 3h_OZ439_unRBC_a 3h_OZ439_unRBC_b 3h_OZ439_unRBC_c 3h_OZ439_unRBC_d Factors cell_type:iRBC | treatment:DHA | treatment_duration_(h):0.5 cell_type:iRBC | treatment:DHA | treatment_duration_(h):0.5 cell_type:iRBC | treatment:DHA | treatment_duration_(h):0.5 cell_type:iRBC | treatment:DHA | treatment_duration_(h):0.5 cell_type:iRBC | treatment:DHA | treatment_duration_(h):0.5 cell_type:iRBC | treatment:DHA | treatment_duration_(h):0.5 cell_type:iRBC | treatment:DHA | treatment_duration_(h):0.5 cell_type:unRBC | treatment:DHA | treatment_duration_(h):0.5 cell_type:unRBC | treatment:DHA | treatment_duration_(h):0.5 cell_type:unRBC | treatment:DHA | treatment_duration_(h):0.5 cell_type:unRBC | treatment:DHA | treatment_duration_(h):0.5 cell_type:unRBC | treatment:DHA | treatment_duration_(h):0.5 cell_type:unRBC | treatment:DHA | treatment_duration_(h):0.5 cell_type:unRBC | treatment:DHA | treatment_duration_(h):0.5 cell_type:unRBC | treatment:DHA | treatment_duration_(h):0.5 cell_type:iRBC | treatment:DMSO | treatment_duration_(h):0.5 cell_type:iRBC | treatment:DMSO | treatment_duration_(h):0.5 cell_type:iRBC | treatment:DMSO | treatment_duration_(h):0.5 cell_type:iRBC | treatment:DMSO | treatment_duration_(h):0.5 cell_type:iRBC | treatment:DMSO | treatment_duration_(h):0.5 cell_type:iRBC | treatment:DMSO | treatment_duration_(h):0.5 cell_type:iRBC | treatment:DMSO | treatment_duration_(h):0.5 cell_type:unRBC | treatment:DMSO | treatment_duration_(h):0.5 cell_type:unRBC | treatment:DMSO | treatment_duration_(h):0.5 cell_type:unRBC | treatment:DMSO | treatment_duration_(h):0.5 cell_type:unRBC | treatment:DMSO | treatment_duration_(h):0.5 cell_type:unRBC | treatment:DMSO | treatment_duration_(h):0.5 cell_type:unRBC | treatment:DMSO | treatment_duration_(h):0.5 cell_type:unRBC | treatment:DMSO | treatment_duration_(h):0.5 cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):0.5 cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):0.5 cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):0.5 cell_type:iRBC | treatment:OZ277 | treatment_duration_(h):0.5 cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):0.5 cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):0.5 cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):0.5 cell_type:unRBC | treatment:OZ277 | treatment_duration_(h):0.5 cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):0.5 cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):0.5 cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):0.5 cell_type:iRBC | treatment:OZ439 | treatment_duration_(h):0.5 cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):0.5 cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):0.5 cell_type:unRBC | treatment:OZ439 | treatment_duration_(h):0.5 cell_type:iRBC | treatment:DHA | treatment_duration_(h):- cell_type:iRBC | treatment:DHA | treatment_duration_(h):- cell_type:iRBC | treatment:DHA | treatment_duration_(h):- cell_type:iRBC | treatment:DHA | treatment_duration_(h):- cell_type:iRBC | treatment:DHA | treatment_duration_(h):- cell_type:iRBC | treatment:DHA | treatment_duration_(h):- cell_type:iRBC | treatment:DHA | treatment_duration_(h):- cell_type:unRBC | treatment:DHA | treatment_duration_(h):- cell_type:unRBC | treatment:DHA | treatment_duration_(h):- cell_type:unRBC | treatment:DHA | treatment_duration_(h):- cell_type:unRBC | treatment:DHA | treatment_duration_(h):- cell_type:unRBC | treatment:DHA | treatment_duration_(h):- cell_type:unRBC | treatment:DHA | treatment_duration_(h):- cell_type:unRBC | treatment:DHA | treatment_duration_(h):- cell_type:iRBC | treatment:DMSO | treatment_duration_(h):- cell_type:iRBC | treatment:DMSO | treatment_duration_(h):- cell_type:iRBC | treatment:DMSO | treatment_duration_(h):- cell_type:iRBC | treatment:DMSO | 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292884.2188 303741.7188 342996.4688 380474.0938 217467.5156 297448.375 237893.2344 233169.625 245778.7813 194782.0938 417093.9375 421971.5 267940.625 351834.9063 296539.0625 344120.75 268248.7813 278877.8125 301369.2188 292867.0625 245831.8438 399994.25 225457.5781 206844.7969 183086.1406 213835.2344 333303.2813 452887.2188 293363.9063 318015.75 333960.0625 272970.6875 270004.75 192871.8594 338457.3438 273655.1563 379471.9375 380232.5313 262450.9688 272219.4688 213413.7813 215201.7188 2-Amino-2-deoxy-D-gluconate 246934.2031 160835.3438 142932.6094 246392.4219 143277.1719 466452.0313 758334.3125 198782.0313 215288 191416.7188 283833.875 154289.2031 793795 136514.4063 675112 239900.0781 141926.25 215478.4688 142457.25 455626.7813 113378.6406 460741.9688 170355 165853.25 193323.2813 255973.6406 165025.9531 937708.6875 620722.625 180133.2969 211276.6094 505808.3438 719403.25 186946.6406 265954.2188 1000209.313 670064.625 213184.5 129723.6406 135292.6719 154360.6719 205751.25 160666.9063 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656623.1875 544903.4375 507131.8438 64142.23828 69007.35938 63165.71875 770337.375 933432.5 519455.25 653158.0625 569695.625 751498.75 631762.6875 105717.2969 65320.32422 65447.16797 58580.00781 42138.14063 46692.45313 42801.17188 1000358.125 906379.6875 514951.1875 630149.3125 577953.625 533646.6875 543711.1875 37339.28906 83570.07813 69857.03125 54413.10547 63093.80078 35788.51172 1016098.375 672636.5 716324.6875 570348.375 64830.04688 100235.9063 71540.71875 42899.07422 545206.875 624738.25 86023.66406 68935.03125 72555.61719 85724.77344 772475.375 959190.1875 626187.875 751475.6875 584340.4375 648976.3125 605851.1875 601952.5625 93068.42969 61874.78125 65873.64063 54142.07813 65135.10156 46166.16016 720059.4375 879950.75 583630.6875 685524.1875 585732.3125 642746 570885 83352.32813 70088.39063 74183.73438 65145.82031 63159.82031 63175.96094 59251.92188 37679.75781 955905.25 849367.75 644087.125 592391.625 56135.03125 61577.60938 56987.03125 32210.76172 697666.875 525576.25 610426.875 65299.25391 63930.83203 53089.5625 49692.88672 861183.6875 966798.375 609222.75 637003.125 554565.25 615038.25 73476.625 71372.61719 61359.44922 68216.17188 50492.29688 65768.53906 47772.67578 58512.52734 788820.25 866486.125 511923.0625 657666.5 557278.25 672323.625 441124.1875 519187.3438 73373.125 77374.83594 51110.53516 70376.69531 33853.89063 53729.26953 45990.09375 43725.69531 800916.625 762528.6875 641883.4375 641398.4375 68577.79688 46164.02344 43455.97266 29045.38672 786809 523173.0313 651860.3125 474468.6563 73030.5625 74706.60938 55572.25 48206.81641 Met-Asp-His 618839 474301.125 632579.1875 747154.3125 434696 349284.2188 448416.875 587422.125 521520.5625 726994.4375 740236.75 557603.125 421127.875 280684.9063 462668.8438 593216.8125 436301.8438 543619.9375 410232.0313 425013 307379.75 319435.2188 564143.1875 528134.625 622029.625 702835.3125 480909.5625 520694.4688 461613.5313 663404.8125 571390.6875 500537.4688 499338.1563 509966.6563 715595.875 572962 441731.125 610490.6875 452301.75 433676.8125 372906.75 689468.875 486623.8438 422471.0625 441625.5938 539918.125 457003.6563 520815.5625 411690.1563 416287.8438 475434.5313 574266.125 500597.3125 604499.8125 474714.3438 593391.9375 303995.2813 404205 591357.8125 422060.1875 432440.4063 450617.3125 390234.6563 371173.3438 467408.9063 454312.7813 628743.625 726187.5 421269.4063 599082.9375 404451.625 521853.5313 493801.9688 444757.6875 411202.25 490826.8438 790606.8125 535380.5 545903.1875 479071.3125 425896.0313 431757.5 642415.5625 528690.25 422968.4375 740353.0625 489286.25 453792.1875 653085 463480.4688 398689.75 417142.625 455659.8125 841134.5 592243.25 612104 487994.3125 626359.5 433713.9063 545841.75 444469.4375 457713.75 373417.6875 497939.5625 478538.2188 390282.5625 698991.1875 462206.375 616251.0625 533609.875 536053.5625 580428.1875 260622.6406 316672.9375 461156.1875 611324.1875 429144.5 426108.2813 541949.6875 560164.5 543910.125 379997.2813 598596.25 401820.1563 426994.7188 780316.75 577163.625 503807.9688 254445.0313 677187.625 620657.1875 455292.625 448830.25 475638.6563 488315.3125 736926.75 498204.4688 642801.625 616156.5625 430111.4375 529365.375 324831.8125 437108.5313 700300.0625 520989.125 435978.7813 489901.9375 415452.4375 411218.0625 330069.875 384843.8438 674236.5625 513268.3125 535078.8125 559889.875 456877.7813 530739.5625 321985.2188 418713.5625 484417.75 417821.5625 447835.5625 469234.8125 504899.5 558013 534132.625 397208.5313 716377.6875 427323.8438 489555.0938 308700.8125 857230.1875 579265.25 448925.375 252143.2031 Lys-Asn-Asp 126764.1719 107640.3359 70613.97656 98578.88281 69054.70313 77164.8125 76098.14063 119393.4141 94979.02344 95388.26563 147955.7656 74648.57813 84011.51563 68236.52344 60570.07813 104160.5625 56609.25391 106989.7969 61914.84375 58879.89063 73266.59375 53499.46875 80074.52344 95230.57031 97202.5625 137234.3438 83673.71094 83059.60156 63903.83594 98463.39844 109170.0469 79161.52344 81403.02344 94415.65625 127148.9453 75854.375 73197.46875 112636.3438 68586.47656 67694.10156 68158.82813 81267.35156 88795.07031 90629.4375 82018.03125 99842.58594 64893.05859 88717.51563 76926.98438 84769.64063 66092.60938 101571.9531 104705.4219 88150.66406 95019.75 63627.71094 67894.69531 47410.62891 97880.42188 88423.26563 65900.08594 75424.79688 67784.21875 63913.87109 64122.95703 105290.0625 75610.02344 126278.7422 70674.1875 78364.96875 63479.07031 102280.5156 83597.63281 72743.80469 62129.5 112197.625 143962.6406 83618.49219 72533.9375 61220.47266 58510.26172 101482.7344 89879.74219 79779.58594 65228.51953 89265.17188 94693.00781 61144.93359 88620.85938 76464.42188 88098.65625 73626.77344 60523.57031 100621.8438 107556.8594 111820.5 75979.09375 95657.05469 78550.10938 88636.75781 84536.33594 60875.25391 84278.97656 71675.52344 61459.8125 79766.88281 93030.35156 103424.0078 76347 111988.0703 69758.80469 86717.17969 68095.50781 44876.00391 92843.84375 108472.4844 75750.00781 76886.21875 102437.4375 109138.0078 81670.95313 53398.71875 83506.48438 64816.25 74991.75781 113791.1016 79707.98438 84304.63281 67608.45313 85639.67969 101191.5547 60949.31641 75303.71875 85807.59375 68770.82031 95949.0625 90433.22656 88437.63281 131584.125 71916.60156 81072.72656 66029.625 72578.15625 112294.4141 98110.66406 68183.54688 83033.97656 73803.54688 67975.10938 58595.98828 66100.04688 103439.1016 87015.84375 73712.54688 133055.7813 72099.46875 98899.75781 68978.35156 64662.73438 118962.1875 87399.07813 75263 62862.37109 87703.50781 110726.8203 75424.53906 68563.625 87934.76563 62026.58594 68821.40625 60352.32813 108587.6016 88060.40625 76961.9375 63768.83594 SM(d35:1) 2549499.25 1799050.625 1543621.875 1708515.625 1124249.375 1273559.625 1165700.875 1188711.125 1607020.375 1354309.75 1909263.5 1036044.75 1218184.875 1527510 1216890 1500198.375 1251140.5 1865851.375 944169 1004254.375 1516109.5 1128642.375 1740224.875 1581185 1366875.125 1914577.375 1125874.375 1065942.25 1041781.5 1708742.125 1723966.625 463063.375 1093182.25 1436973.5 1870062.625 1295792.625 1099963.5 1208039 1197958 1264118.125 1391594.75 2174262.25 1276804.125 1049791 2008588.125 1760234.875 1364536.375 1521564 1229921 1442670.375 1271401.5 2091130.25 1696097 1227207.875 1035304.813 1026971.188 1531681.25 1347437.25 2834128.25 1851974.875 1431785.625 1417933.875 1146375 1478023.25 1289726.125 1545529.875 1396289.25 1862561.125 958726.5 1260504.5 1052371.625 2267007.25 1448165 1206800 1303723.125 1728743 2039806.375 1163006.25 1227476 1463875 1186024.5 1995993.75 1391127.5 1213939.875 1335114.875 2157688 1737356 1284403.375 1746435.125 1123704.5 1416363.125 1545213.25 1010074.25 2134487.75 1756446.875 1244099.5 990341.25 1333156.125 1249306.625 1337951.375 1633217.875 1299181.625 1747186.75 1070916.875 1211453.375 957554.375 2078405.625 1593057 1462432 1479761.375 1038996.188 1073534.75 1452850 1324098.875 1723266.25 2079646.5 1370669.5 1161535.125 1948135.875 1484306.5 1207451.75 1045762.25 1474030.625 1344091.25 1089625.75 1882012.5 1464162.875 965906.125 1227049.75 2155133 1860443.875 1203452.875 1283536.625 1195834.625 1020896.813 1972419.875 1701884.125 1261179.5 1618238.625 1182284.5 1022653.438 1348413 1038971.688 2150170 1663550.75 1155529.625 1635467.25 1112844.125 1244437.75 1285303 1124410.25 1347491.625 1670160.375 955568.125 1508566.625 1010663.875 1011266.75 1475954.875 1050396.75 1961031 1351345.625 1220863.25 1068230.125 1708827.375 1417292.875 1089814.875 1084938.25 1645170 1071701.75 1114774.125 1383091.625 1296021.5 1303825 1008448.125 1387117.75 Asn-Asn-Gln-Ser 363514.4375 408295.5938 339786.875 440119.0313 302752.375 290576.25 217217.4375 421031.2188 445200.4375 302907.0938 463637.75 247566.9531 186930.9531 220366.4063 192785.5625 317119.5 251811.9844 449606.6875 268177.4063 253219.9531 220393.3281 190024.1563 299879 394257.3125 288935.0625 510626.5 292050.25 166056.3906 134536.6406 409731.1563 439816.9688 267414.6563 222659.6875 370566.125 398201.8438 216608.8438 123440.2813 310398.1875 298128.0938 286783.75 248252.4688 362706.4063 284903.125 280210.2188 303424.8125 419496.4375 264428.0938 434784.125 292281.1875 293051.7813 224175.8125 361108.4063 360200.4063 300196 305471.4375 177921.1875 223167.7656 149849.8906 333698.1875 415120.5 299939.9688 450963.8125 238905.0781 210534.0469 221197.375 457059.1563 297595.4375 453164.75 237909.1875 186443.6875 165117.75 468857.625 382629.7188 291632.2813 217960.1875 376272.0938 413044.9375 201997.8281 180203.6875 281815.375 287507.3125 345358.6563 297216.0938 279314.6875 276173.3438 400044.75 487332.1875 267610.8125 462726.7188 302838.75 238254.8594 231850.7031 257340.3125 368971.5 448858.5625 341010.3438 281250.8438 249334.4375 161704.5625 319084.75 499105.0625 312261.0625 421597.6563 267026.8125 273332.0313 205840.2344 280924.125 399542.2188 296267.125 418167.5313 262523.625 231355.1875 227961.8594 178795.3906 474809.9063 452523.3438 256881.3125 202251.8125 421708.8125 362673.9375 205629.2188 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165480.8281 301244.1563 472322.8125 560135.3125 322544.0313 307101.2188 320947.4688 205326.5781 211931.1563 211571.25 759590.375 470458.1875 468244.3438 495392.2813 256187.5 182361.5938 191326.0781 415687.75 524498.625 513592.9063 370867.3438 373369.875 422745.0938 334806.0313 358009.8125 189710.9063 230111.0781 227118.3594 227900.0625 209369.8125 197044.5 709176.4375 479314.3438 614255.4375 374382.8125 398922.5 575693.25 390523.7813 315121.1875 244615.875 214443.5781 152098.3594 263095.9688 164856.2656 589885 344317.4063 369301.3125 482999.2188 256689.2656 222318.4844 210943.875 161440.3906 401571.625 417387.625 244945.7188 195851.8125 262482.7813 170404.7969 635590.125 484454.4375 496073.9688 597724.6875 388993.5625 571259.5625 409994.5 401231.0938 315743.625 244420.1719 184850.7344 173585.9688 249625.5313 218664.1719 767443.5625 578643.625 518886.9063 326754.8438 400128.6563 389656.0625 319120.1563 261769.9219 216410.625 186412.8906 139887.9063 177465.0313 281406.8438 259890.5 373014.1563 508542.6875 587391.5 372681.875 308951.625 300610.3125 211639.7656 265237.9688 306565.5 729440.75 403032.7813 370763.75 347292.2813 149329.6406 241626.3906 311630.9063 520769.1563 645117.25 506843.25 341483.0938 414536.5 335351.5625 363245.1875 354071 242433.7969 216740.9063 222123.9375 240682.6719 320652.375 245195.5469 659536.6875 694865.625 556031.1875 318073.2813 390774.0938 428276.75 662717.5625 588229.875 426238.375 270457.4688 183027.0469 215558.6563 265647.5313 286825.4063 367802.4688 323378.2188 756424 372052.7188 430952.8438 363438.8125 356379.9063 183411.8125 280262.0938 239627.7969 615573.5 437200.5625 403807.5 555596.0625 322193.875 235909.5313 261499.7344 281783.2188 [PE(O-18:2)] 1-octadecyl-sn-glycero-3-phosphoethanolamine 431571.5 242667.8281 261377.5 258506.1406 264751.5 311315.5313 209127.5938 272683.5 268124.375 529616.5 472244.0313 284556.5625 312232.2813 163344.6719 192618.2031 287289.8125 218342.0625 272087.625 194554.3281 249882.3594 205751.1875 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325525.6563 353967.2813 453076.9375 199561.5156 277379.75 238601.0469 165565.8438 385496.9375 224144.875 353942.625 230542.1563 173186.9844 285072.375 302695.125 349751.9375 210674.0469 236185.8125 179643.0781 224535.1719 271460.0313 252607.7344 228665.9375 182007.3125 274903.1875 236337.0781 274571.75 228012.9375 199089.3125 210355.5781 285659.375 290839.0313 256370.0781 320608.8125 257164.2969 250389.8438 208963.7344 230600.7188 310434.8125 287800.4688 227485.1563 171087.375 218388.5 234104.2969 208780.5313 231536.3594 294669.8125 259225.9375 274664.375 313534.7188 237853.6563 290153.1875 182353.0156 223305.6719 252645.6563 213507.25 198515.2188 210337.1094 350036.625 315764.25 342821.25 245826.1563 397138.5 175859.7969 234261.1406 235591.5313 297921.5938 325423.3125 277613.4375 181879.5313 Acetylcaranine 214931.4531 142547.5938 174390.7031 123252.3125 119015.3359 98490.8125 89208.44531 153186.0156 118853.8438 144648.5625 150862.1406 150615.2344 116379.7813 76953.39063 74530.02344 182330.25 148766.5938 106841.7813 108037.5391 106272.5547 75703.00781 68388.33594 113427.3984 169065.2188 147558.5313 121376.125 90309.11719 94037.5 71400.51563 139237.2031 120454.1094 111121.2813 118461.7969 109756.7734 115982.9531 109453.6563 64966.87891 162675.3594 158072.1563 114923.8281 106450.2109 128831.8828 118957.4141 89831.80469 160877.5 161804.9844 162863.9063 93884.85156 81956.28125 118815.0938 114495.2266 168044.9844 115385.8047 116165.0938 137289.0313 103650.5234 61632.40625 67240.92188 166072.9375 144684.7031 174067.4375 85879.17188 101752.6328 110874.5156 102322.6172 125557.8594 102348.1563 97275.94531 115452.8516 144390.5781 91612.41406 237412.5469 114948.7031 107938.2734 94098.42969 135737.5 143588.5469 113520.4531 75183.53125 158086.1406 116244.5625 133317.9688 144164.625 115893.0234 75321.32031 175506.7188 148846.125 141247.2344 128447.3984 122847.9453 85033.28906 108690.0859 99157.53906 175111.5625 135473.1875 127847.1016 121671.1094 150232.5781 58437.04297 230739.5781 159082.2188 137467.1563 110382.875 118422.9531 73432.23438 92315.5625 140988.5781 127854.4063 143686.1719 99082.46875 104091.1172 94853.97656 100553.6016 99973.15625 190694.875 146988.875 117940.7266 80736.54688 144180.8438 141171.7969 86967.88281 79250.25 194031.4688 137492.1875 105552.625 163707.5781 111020.3906 137766.8281 73138.10938 171695.0781 197373.5938 125871.4375 95917.88281 85283.27344 102035.3906 147673.6406 177606.8438 122940.8984 134539.7656 112544.6094 127279.625 84649.51563 65288.28125 187165.4531 176337.25 127436.4531 138483.3906 125705 109778.1875 92648.39063 90645.10156 190426.5781 116938.4844 83395.24219 140644.7188 129869.1016 89623.14844 73364.96094 66959.80469 166137.7031 166035.4844 111177.6953 92188.82813 131064.1641 106672.5703 101147.375 74728.41406 221156.9844 113464.125 128886.7031 112005.7813 155005.6719 103614.3906 110966.5547 73166.21875 PE(32:0) 2195599.5 1073183.5 1496947.5 975035 1022001.375 950405.1875 833388 1559901.25 823490.1875 1159504 921455.375 953766.625 861358.375 842174.6875 760443.1875 1562844.25 1136165.625 1171628.25 821764.0625 753011.625 933109.8125 700287.375 1916167.375 989105.3125 892969.75 844998.1875 1031842.063 779687.25 844537.0625 1013229.125 933392.5625 868908.25 708603.4375 929659 759284.1875 857288.8125 742074.75 1980081.875 1244350 1127322.5 1054915.125 2098576.75 1152130.75 828986.5625 1679968.625 1074843.75 1283172.5 760282.3125 1071986.25 900007.875 719207.0625 1257754.625 1019874.5 1193273.375 1139912 778509.5625 898085.75 715100.0625 2079850.625 981113.125 1355560.5 850002.6875 806001.5625 1146394 715519.1875 1290852.125 1181367.5 898985.3125 851741.3125 936134.75 674612.5 1040190.438 851846.375 874892.4375 818469.875 1068848.375 1014421.438 954203 676573.625 1296466.25 1282997.25 1632219.375 1140997 1096202 707871.625 1893076.25 897565 1106225.125 1151369.5 1008047.938 912071.1875 969801.25 768662.3125 1836303.75 868516.0625 893346.8125 763545.375 791600.5 502216.6563 1565480.875 980037.1875 989936.625 756185.3125 952423.0625 735311.125 614828.8125 1951548.375 995024.5 1066520.125 718154.25 800603.75 729637.5 888661.0625 809815.25 985315.875 1077748 798810.625 609359.3125 976385.625 900045.0625 870971.375 666828.125 1451099.625 997583.375 901894.6875 2016980.375 935156.3125 977076.6875 921712.375 1543420.875 1202421.5 1094313.5 924962.1875 754836.25 648953.8125 1707346 1051958 906463.8125 586818.6875 914455.75 772352.4375 975114.375 613063.875 1588017.75 1233271 1107451 817024.875 1021126.438 807035.625 1009144.313 693195.3125 1408478.625 926301.875 982020.6875 949905.6875 939201.1875 730996.125 1131076 752412.5625 979832.375 780379.1875 785954.4375 592828.5625 976138.125 685665.5 880801.25 696494.3125 1517790.5 1081247 978175 999945.0625 1222961.25 1032963.625 928277.0625 732215.3125 N2-Acetyl-L-aminoadipate semialdehyde 0 98808.65625 62160.75 669162.5625 187959.25 496076.7188 30519.85938 25115.67969 228691.4531 54662.53125 531567.1875 166957.4688 51907 186294.5469 241684.8281 28152.13477 197090.0156 501446.375 32636.70313 46059.44531 254156.2031 224574.9375 45436.64063 89752.17188 235998.9688 608391.6875 63677.80469 604300.125 43288.46094 471295.4063 314729.3125 57008.11328 202886.1563 67193.30469 436251.4375 521701 305336.9063 44330.23438 56580.17578 222567.2813 348122.125 30944.14648 229495.5313 50862.12891 20986.49805 81843.5625 261036.3125 56898.73828 54454.02344 102903.6797 39216.49609 39010.42578 79515.11719 55523.15234 55862.33203 55571.32422 341802.125 188223.5313 35258.86328 75021.08594 47832.56641 263392.7813 89660.07031 297596.6875 35558.44141 73137.125 80775.27344 796123.25 68509.01563 131330.875 36082.625 79764.80469 99925.03906 57893.29688 44979.66016 90682.875 468808.9063 46436.05469 54811.08203 55065.44922 51894.11328 38256.33203 221300.5 237170.2344 271575.4688 24931.875 506351.0625 71183.22656 519196.7188 58692.95313 58530.02344 335370.625 37089.38672 31265.63867 410923.9063 79636.48438 58193.90234 410287.2813 72695.35938 32241.83398 152660.6875 271488.9063 401077.75 60806.03906 93835.73438 36852.52344 26849.51367 356675.1563 75594.17969 186128.8594 45093.47656 397161.9688 326633.75 50565.47656 162929.3906 654177.5625 313794.7813 34707.84766 102495.3281 97973.32031 97517.92969 292561.2813 29562.53125 58067.06641 55126.6875 32222.95313 47416.58594 308855.5938 147275.875 30693.33008 269240.0313 46116.39844 57411.23828 428655.5 57221.90625 29303.22656 288942.9375 53205.37891 314386.25 296393.75 429598.4688 389180.5938 39794.99219 25058.02344 81709.13281 65457.15234 497920.2813 91026.69531 428544.9375 385326.7813 41246.21094 34594.5 486344.625 91079.10938 222331.9219 54279.1875 492278.25 289513.3125 178631.25 108240.5469 71339.72656 69904.46094 278879.0625 144714.6094 99137.60156 81639.53906 310133.5313 36972.32422 155441.2344 101485.8047 183823.9531 29785.47852 55254.46094 125156.1016 409602.4375 2-S-Glutathionyl acetate 450810.7188 334732.4375 229652.9688 310637.6875 201751.0938 215275.5 227975.7813 723410.375 453530.875 547193.75 676653.0625 439483.7188 453230.5 395203.375 407826.4063 305879.75 238815.2344 279740.7813 199830.1875 202398.4375 215176.625 196543.1875 358129.5625 500891.5625 587732 643316.625 378782.6563 433331.625 435777.9063 299253.0625 352976.5625 208075.7188 171833.1094 457209.9375 737732.3125 529786.75 347254.7813 349133.5 227185.9531 208520.7031 259900.0156 476716.2813 379931.25 467951.9688 375693.9063 412030.5625 243213.6719 232888.8125 223394.375 209624.7031 158572.7344 833821.625 640156.0625 419804.5625 453420.6563 408724.9375 387111.8125 312738.625 435538.9375 375140.6875 222759.2969 251609.8438 261431.875 298508.9375 186255.3125 622446.625 483530.2188 623589.875 466167.4375 435653.4063 348652.1875 370692.6875 298925.4063 191108.2813 141620.3438 554863.625 934587.5625 418128.1875 337743.1875 213377.6719 178502.5625 837175.5 469000.5 382105.8125 505750 408566.5625 322685.6563 243488.125 347925.0938 223650.4219 213738.8906 341471.3438 237854.25 657239.875 499597.9063 582916.625 394856.5938 462670.9375 436026.7813 320299.3438 290903.125 229809.4531 288529.125 252034.25 283475.0625 228521.1719 771827.3125 606998.4375 520222.125 630207.1875 523094.0625 467427.7813 653666.0625 370707.4375 289441.875 375631.9375 269437.9063 245032.7969 495469.375 483474.0313 463507.9063 339031.8438 287239.7813 246645.4688 183694.1719 704570.125 548765.5625 389484.5 553859.4375 367928.5 329934.75 259012.0313 221461.75 289427.5313 251008.1875 647892.75 530436.625 505506.2813 567922 376129.1875 474875.75 506909.5625 359853.4375 409922.4688 352764.1563 211501.9844 227396.1719 199860.0469 261169.75 262944.1563 184082.0313 730721.6875 640449.375 461233.4688 595713 612894.8125 544603.4375 432856.5938 342324.4063 358615.75 243335.4219 198207.9063 210434.5156 562328.6875 604031.3125 536586.6875 381812.9688 360831.25 258902.8438 223836.5781 264969.1563 752981.8125 464914.125 487858.1875 415491.1563 3-Ethylmalate 2529580.25 1809086.375 1757073.75 1596603.625 1174954.75 959546.375 849317.125 2846339.75 1665566 2269580 3057914.75 1996383.125 1065369.625 757358.375 824319.875 1952877.125 1491832.625 1767797 1383869.875 933738.0625 749898.9375 607812.1875 1868647.75 2199229.5 2468992 2833923.75 1513715.875 1581617.875 886979.3125 1662146.875 1873203.625 848731.625 867022.5625 1692140.375 2599834.5 1135059 691560.6875 2182163.5 1583721.75 1208479.625 826185.1875 2175562.5 2152920 1448634.375 2269043.5 1596534.125 1444803.25 1411619.125 1224717.25 1167530.25 1030313.938 2888902.75 1747437.125 2004471.5 1871249 1413217.625 792683.8125 835542.75 2852732 1731255.375 1522668.125 1351577.875 1042671.75 880879.25 892357.4375 1793193.5 2276538.25 3151874 1557749.875 1324992.625 804470.8125 1805938.375 1262712.5 1107202.375 710454.875 2135336.75 2828076 1149156.625 830069.9375 1634266.875 1260206.125 2629364.75 2271747 1370343.25 920010.9375 2077819.75 1593838 1721786 1989309.25 1237135.625 1026604.375 980980.9375 821055.625 2803149.5 1791690.125 2065681 1268668.5 1398330.875 958157.4375 1805412.75 1522915.375 1278423 1238202.375 1404517.25 1037088.438 849674.25 2283380.5 1753843.625 2128424 1681628.5 1606173.5 1053388.5 948399.6875 781197.375 1759534.375 1848348.125 850559.625 804335.3125 1897289.5 1832598.5 1420480.75 934142.375 2097081.25 1365753.375 1340304 2493667.25 2214928.25 1460389.125 789838.125 2346047 1612783.5 1847256.5 1278519.5 1000845.688 853500 2510782.75 2100965.25 2450103.25 2252784 1355513.75 1264728.75 951953.375 920504.875 2361196 1645519.125 1272122.625 1123756.875 1037109.625 1006893.938 738002.8125 742334.8125 2317268.75 2076135.125 2299762.75 1766382.625 1717289.875 1496960.625 703744.8125 1136937.5 1581287.625 1272495 942931.125 823984.5 1953734.75 1749919.125 1366768.75 863428.5 2075033.125 1481467.375 1704782.875 795035.4375 2843917.75 1803632.25 1402636.625 676688.5625 Ala-Leu-Lys-Asp 325622.4375 227474.7656 240913 266225.7188 245418.5313 200029.9375 232276.8594 188378.3125 159562.3125 270735.75 251315.3438 215910.3906 197015.625 116828.9922 184520.0156 217697.9063 205270.6406 271697.625 212523.6875 227176.0469 154854.7031 158305.5313 198163.5469 226547.0625 220335.9844 240474.375 174658.8594 215874.4063 149642.4531 242081.1719 243318.4219 227351.1719 237127.2344 194003.6719 208813.9219 185544.3906 156946.6719 229309.5781 245877.625 215792.125 210487.0938 184332.6719 198095.1719 169839.75 232775.7813 222876.4063 192253 204217 214757.6406 236621.3438 212165.7656 208786.1406 179962.1875 195677.3438 216372.8281 153738.2344 112084.9375 110083.1016 338973.5313 248048.8594 191525.8906 214033.0938 227346.0313 186764.5156 221324.7969 159807.0313 178564.1719 255231.2188 173544.7031 231986.5 155593.7188 312022 203554.375 219716.125 140492.9219 197415.4375 304058.8438 199751.0313 160155.0938 179485.625 244100.2813 264161 202383.4063 183033.5 141885.75 315658.4688 230488.5313 271636.9375 260159.375 259706.2969 210940.1719 221327.2188 172204.2656 260067.2813 180706.8281 220040.0938 176336.6875 249034.5469 163953.9844 237121.8281 230808.0938 246454.7344 193592.0469 249957.4063 194119.5938 216674.5 221433.75 198442.375 264172.2813 189601.3906 192167.5625 153602.5469 128998.9453 175527.5156 204169.7656 314200.7188 216350.9375 160360.5313 220022.5156 254739.375 146960.6719 147572.1406 298029.8125 267571.625 245502.5625 223529.5469 185518.9219 191736.3906 137427.875 306021.125 247049.8438 225989.7031 264574.2813 219484.8125 220814.625 272271.4063 222362.1094 216844.9688 195306.6719 172579.9688 183487.7344 152403.9219 158226.0156 310834.3438 245974.75 244984.5313 257862.5469 201889.875 220261.8125 171663.8594 182765 203486.5469 203278.2813 227114.6875 237462.4531 204339.8594 186475.3125 121747.0078 129970.5859 250705.0469 278629 181217.7344 222720.0781 196867.625 203244.9688 186010.2656 124171.5234 283507.5313 182292.2813 245681.7656 184194.7656 235805.5625 272641.1875 213753.2656 161971.9531 Ala-Asp-Asp 217501 220236.8594 127369.8984 249290.7031 131962.9063 95179.6875 104652.6563 133619.4375 202518.4688 145898.1563 317937.1875 119664.1172 88443.21094 110431.0938 78502.5625 129663.1094 96716.13281 274163.25 134311.25 110515.4219 127188.0234 83562.92969 96186.52344 205676.5156 131801.8438 320620.1875 103341.3828 110021.1484 69263.41406 208388.6875 249598.5 138364.7813 147532.9688 229758.625 329019.5313 120021.1875 74961.79688 144738 108163.4922 136295.0781 134326.2656 132453.7969 112099.7266 113516.7969 124336.625 265182.6563 106057.6719 197365.375 122526 147812.7031 97966.45313 148234.4531 218904.5313 128343.5469 115259.1797 105421.5078 145035.875 89940.72656 179779.6563 202725.5469 111695.6172 213008.375 151785.5469 166290.0625 96269.44531 231142.5781 109456.3359 298701 91934.70313 120668.2656 117557.8984 201825.1094 184117.6094 118385.2188 80543.36719 274858.7188 318134.7188 110956.7422 84878.40625 119882.6719 113729.5313 150525.5625 134159.6563 101441.9844 155980.5625 161542.7813 199264.8906 110076.5156 252481.9531 106838.6484 122574.6641 187057.9688 113798.4297 172505.9375 215343.1406 127446.3047 105728.6172 133338.6719 103408.2813 141707 210159.8906 106545.7578 234800.6094 137114.1406 135531.8125 100140.125 127605.8438 221898.6406 151558.7031 241445.5156 146718.1875 118073.6016 128909.8906 69292.55469 229331.7344 285758.4688 161517.125 118115.1484 221552.0313 280891.0313 99316.60938 82889.14844 131255.9063 133844.9844 102810.8984 119546.8359 130968.6172 123757.1172 129107.8594 152498.4844 277654.1875 108623.1016 148124.6875 141279.9219 105230.8906 122812.4531 210942.8125 113333.8359 240946.5938 96476.17969 118348.5469 123750.4063 80175.1875 180654.8281 227396.9375 150342.2188 215301.875 123264.4844 150327.9844 141734.5938 98500.66406 133224.3281 248847.4688 108081.5625 276606.5938 124119.2266 120759.8594 114261.6172 80898.08594 219596.4531 221708.8125 145991.1406 112441.2578 225810.3906 236221.8906 111260.5625 94537.32031 149418.3281 111859.4766 136031.3125 128822.2813 178439.8906 141512.7031 100759.1719 103671.0078 Ala-Asn-Pro 96455.64063 106845.6875 65251.87891 122313.8984 75066.80469 78835.74219 76434.57813 91466.85156 72523.60156 114102.4141 177918.8281 83659.0625 76168.55469 67735.38281 80241.53906 86903.92188 49016.80078 109294.6094 76456.96875 67136.20313 58669.49219 71163.85938 69137.09375 94526.19531 104313.9297 145908.4844 62349.51563 75257.99219 92323.25781 93533.52344 103926.8984 74025.89063 83176.86719 110727.0938 127593.7344 88226.99219 57790.70703 77723.70313 60926.03906 80740.25 82701.19531 78981.38281 95115.55469 78746.96875 99488.72656 103496.9063 45840.96094 108591.3672 61173.03516 98984.23438 78609.90625 90873.66406 92832.85156 72689.82031 64918.92578 87896.67969 69595.71875 49993.91406 84795.95313 82628.84375 57800.99609 88772.05469 65239.46094 75171.35938 64711.92969 105538.625 95679.20313 136451.1563 78407.61719 97903.96094 85554.03125 87020.03125 72826.09375 63750.3125 74263.375 94290.50781 148731 89039.77344 64767.82422 59013.78516 73088.25781 100953.7188 92173.64063 72360.19531 80544.26563 92810.92188 83850 65848.99219 114379.4531 78363.65625 70984.38281 73935.66406 101469.5938 90077.28906 102309.2109 89523.39844 72844.52344 89216.05469 66088.09375 80621.96094 87265.6875 77181.15625 84648.66406 78918.30469 84691.53906 67786.55469 79030.60938 94759.3125 96193.38281 124580.9766 80932.0625 96839.39063 58939.09766 70970.54688 91060.00781 103301.6484 89023.74219 70663.96875 94419.1875 122311.4375 69749.86719 76331.96094 75257.72656 87736.89063 82558.53906 80151.98438 72627.38281 72329.08594 73694.32031 94612.25 112517.6641 90922.27344 80308.98438 98396.52344 83447.58594 70493.67969 106044.1641 80572.34375 96993.00781 66366.1875 94367.70313 65718.60156 82568.86719 118074.3672 136699.2656 58585.03125 92058.64063 58291.48438 72310.1875 67831.52344 75035.72656 83289.20313 77334.88281 70948.47656 106579.8828 81885.72656 77822.07031 80183.32813 64568.37891 81890.47656 94742.23438 92408.96875 96434.40625 90353.71094 133692.2656 77668.64063 69690.42969 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632179.8125 720590.4375 595577.0625 424147.9063 644972.1875 651136.8125 646717.5 490203.5625 536655.0625 578844.8125 680098.5625 429721.25 830334.0625 577844.0625 460492.7813 733552.1875 477201.4375 678882.5 464100.75 828838.75 648295.375 546986.875 472634.3125 497530.5 498924.1563 894416.6875 744495.75 565487.625 438835.6875 583455.3125 762777.9375 658324.125 517742.0625 1091658.5 611770.1875 525566.75 483981.1563 492408.3438 581230.8125 460120.0625 446551.2188 787962 594289.8125 546549.9375 593240 734111.3125 774071.75 524766.1875 591529.3125 612493.75 459212.5938 505125.5938 559123.4375 627671 430815.2188 770042.9375 620535.125 826442.375 602402.125 642829.0625 526351.3125 811076.6875 610797.1875 716863.25 595392.1875 Cys-Cys-Pro-Ser 1128642 1435124.875 600120.5625 1276009.875 533424.1875 1081900.5 1172720.875 164609.7813 248533.9375 190445.2656 429475.9688 286163.2813 569830.125 414495.25 393267.8125 899241.9375 653099.4375 1364855.75 641030.375 1112817.375 824248 731028 0 464491.6563 0 415233.0625 224136.2031 611749.125 377548.375 1612622.25 1468103.875 1334927.5 1237570.125 321826.0938 489792.7813 594615.625 352814.1563 931036.375 634547.6875 638593.625 989109.25 72674.14063 156713.1719 279225.7813 771871.375 1377361.125 562344 1380982.25 653602.5 1244424.875 1095649.75 226434.5781 457963.5313 116293.3359 409729.7813 626777.9375 326123.3125 235672.2969 1057682.75 1283088.25 693894.8125 1200103.125 1444210.25 985523.1875 1008779.5 331924.1563 109899.1641 448397.625 242430.8438 720692.375 406189.3125 1538555.125 1264881.25 1299969.625 920212.5625 411729.5313 544708.625 627079.1875 338625.375 582846.6875 660058.5625 231494.4531 154407.7188 246341.9844 389123.9375 920438.75 1748285.875 617557.0625 1386988.875 545227.375 1364827.125 1116307.375 1116871 282110.4063 463367.0625 246254.6563 298825.2813 688242.5 307214.1875 920639.8125 1740625.25 698703.0625 1452475.625 614850.3125 1248255 1425675 182612.8125 487274.5938 211754.8125 425784.625 240504.7188 640997.375 432914.9375 264170.0625 1833558 1256952.125 1313035.75 1070873.5 507293.9063 475170.375 619531.5625 367018.0313 1021007.813 660860.3125 697082.9375 214442.0156 174980.5938 209135.2656 352176.9063 815582.4375 1852588.375 647344.0625 591948.6875 1447407.375 1166887.125 256466.6719 569121.6875 223036.75 481560.2188 270114.3125 669128.875 302639.4063 399321 1261351.875 1707744.375 774151 1275850 622563.875 1276984.125 1129766.75 994465.5625 270339.875 529939.5625 217897 594716.4375 297689.5313 780630.0625 403887.25 424725.625 1901099.25 1200680.625 1245191.75 1182677.5 498148.1563 515271.125 665169.125 440950.5 982649.125 458979.0625 679267.3125 1004460.563 217751.5469 229324.25 256206.2188 289965 N5-(L-1-Carboxyethyl)-L-ornithine 890111.9375 661672.3125 630694.5 555962.125 534866.875 659875.0625 656923.1875 505975.0938 477316.3438 502852.75 412607.0938 367753.375 443727.125 233513.1563 494381.7188 772142.5625 615378.4375 666199.5 589031.3125 512275.2813 329522.6563 472873.8438 662782.375 455165.25 581767.625 377014 344758.9375 415566.4688 414015.0313 618574.5 539949 618723.625 621107.6875 526573.75 399192.8125 444172.4688 429113 785302.25 590409.9375 522034.75 369181.9688 557727.6875 544355.5625 351027.8438 742789.9375 647642.25 591226.375 512770.6875 562724.375 572766.3125 666005.625 542449.8125 542362.5 506852.1875 380884.7813 506886.7188 240564.125 431127.0938 815723.0625 553527.0625 604893.5625 532695.25 516171.125 333447.0938 600490.1875 529144.6875 492401.5625 467157.5625 404131 480284.6563 510796.6563 615255.375 551963.9375 683264.3125 608156.5 497820.4063 493377.625 476871.9063 567706.5625 626095.0625 606108.125 562102.5 514232.25 332105.875 235234.4063 813835.1875 611701.6875 575698.5625 638102.8125 507042.4375 585280.625 322457.5 566295.1875 562880.875 526598.125 517001.125 388323.4063 424072.4375 442046.375 726335.9375 601235.8125 601169 501517.6563 473655.7188 576402.25 587426.625 548729.9375 478623.5625 477379.1875 372858.0313 379040.6875 413415.9375 218284.0156 502310.8125 691999.375 589111.875 579807.875 581068 526703.6875 374164.25 453000.7188 461984.5625 752324 531513.3125 580063.5 562103.0625 523622.1563 418579.375 220024.5 756331.375 685881.5625 511677.625 487720.3438 481330.5313 663597 494097.9063 555413.8125 426545.625 328109.875 374791.9375 397364.5 274839.2188 443356.4375 735703.875 740502.5 549410.75 533419.375 471122.0938 450202 307938.125 571626.8125 553340.4375 508049.5313 399623.7813 351658.5313 397997.625 335495.9688 270770 400611.0313 639425.6875 521927.3125 463593.0625 633834.625 473774.0938 326280.3125 366325.375 385885.7813 776442.3125 498398 533422.125 293096.4375 574328.5625 435502.6563 368550.6875 258952.5 Ala-Thr-Gln-Pro 168183.375 161864.7813 114211.4063 135268.3125 132218.6875 104567.625 121966.6016 172211.5625 137096.1094 155527.2656 182008.125 112371.2031 111340.6641 104986.2578 124586.0703 138715.3906 107917.7188 130101.2969 124759.0078 130427.5859 91313.59375 87379.20313 119057.5 133755.5938 151381.625 171625.0313 127886.1953 118602.5703 118880.875 138178.3125 167540.3594 116544.0469 120216.6094 149847.6875 169749.3594 113747.4375 125861.5391 158547.375 118207.7969 135142.0781 115382.7734 132750.3594 130724.3906 135346.5781 137261.4531 156690.2031 118921.6953 139926.5469 134837.2031 119906.0391 110118.8984 169120.4375 137830.6094 131663.6406 116829.1172 124997.8438 101267.9219 81821.61719 184703.0625 142671.4219 118230.5469 144661.2656 125411.7266 127622.8359 114455.2656 124750.7578 118003.0078 163181.8906 104335.6094 140566.7344 103026.6484 178137.9219 146402.1719 122769.9688 113143.6016 130762.4609 181548.9063 119715.0625 96829.53125 120430.2109 127830.8672 166164.2656 122970.2969 106600.2891 110775.5 156563.2813 161800.2344 148158.9688 143767.1406 144293.4375 155013.7344 129967.2578 132343.9063 142241.5625 138910.4844 112934.1172 121517.7266 130389.2891 99849.89844 178115.0313 129150.1328 132865.3906 144100.4844 147938.9531 119772.3438 137281.3281 155134.9375 164321 141072.0156 142768 145205.4375 145111.625 112784.7344 128163.6172 136625.5938 147079.9844 125245.7891 131570.625 139762.5938 149750.6719 149001.5313 107010.4297 186173.0781 115624.6797 142036.375 137613.6719 126332.8672 125203.9297 88865.42188 180289.2969 154028.1875 125539.2734 144990.9844 110812.0625 138298.2031 143867.5625 150977.8594 130815.6094 164343.1875 98192.04688 140639.25 94444.64844 125292.3281 174661.5938 173368.4063 114092.1953 148004.6875 114919.6875 130558.1953 101834.4766 130687.9063 133483.4219 140810.9375 112466.2344 179069.6094 136482.2813 124507.6797 81018.23438 115376.8828 152514.0469 141300.3438 115295.4766 115708.5156 127737.6797 150119 139428.25 121562.8359 137175.7031 120380.4688 140539.5156 118062.2656 158041.1406 153654.4063 115973.6406 85379.55469 Ala-Gly-Tyr 128104.8047 122260.3438 184225.375 166922.1094 131992.6406 180105.1563 133927.4375 0 10422.72168 0 13623.4375 21549.00195 24106.17188 18183.33398 21513.18555 107809.6641 155350.5156 164992.0313 121346.9688 122364.0313 110489.0234 123036.0625 0 13574.30078 14168.3125 15417.57129 0 17866.53125 15496.56738 127451.3516 159349.3594 160106.0156 189644.0469 11910.05469 14190.08887 20677.83789 10524.85547 101245.7734 216552.3438 123873.1172 150931.625 0 9500.738281 11137.64063 99819.07031 122525.6641 154156.1719 145131.4531 132026.2031 163729.6406 188530.3281 0 0 0 19965.44336 23934.89844 19878.03906 13845.09473 134561.0938 106870.6172 184297.3594 123034.2109 162864.5156 149221.7188 168868.875 0 0 11559.18164 13780.00781 29134.58008 12566.84082 139224.1406 131664.3906 164275.9375 164506.625 10554.84961 37303.73828 24072.7207 22056.55078 156616.0469 135522.5781 0 0 13888.05371 17732.64844 117823.7031 106021.3984 170069.375 169354.375 93653.80469 120582.1953 115326.3828 111387.0469 0 0 0 14645.03516 28876.5332 14579.49902 130399.6563 124325.3516 209734.5781 166045.4844 137032.625 160419.5156 126168.5547 17731.67773 0 10552.29688 13109.30957 12265.85156 22364.08789 14066.18652 29806.43164 127661.1797 289085.9688 157119.7344 107555.9609 0 16730.60938 25313.18555 17048.64648 115022.6797 168466 143496.7188 0 9321.889648 9485.601563 19468.94531 62043.60547 68200.89844 63964.29688 68856.35156 69467.94531 72756.46094 0 12993.3457 15009.35254 18893.70313 7322.415039 20730.98828 21789.60352 12587.16016 195123.9219 160286.2344 174528.7344 188279.7188 154936.2813 201251.1094 122125.6953 146820.9688 19546.9707 15266.36035 9383.821289 24316.05859 7528.224609 22400.40039 15442.88965 20491.60547 133624.3906 238019.5469 163238.9688 133236.4375 0 14743.3877 16519.97266 20612.25977 128032.2578 156238.3438 221302.5469 158211.875 13443.08691 0 12332.86328 12704.80469 CDP-ribitol 106848.2578 100413.2422 72898.94531 101177.8047 76753.54688 104252.1719 94170.76563 106992.0547 96662.80469 89471.85156 132472.7031 64307.32813 71534.39063 95334.28906 110089.6563 89826.19531 44444.44922 110360.2813 77620.52344 85072.48438 92201.20313 68100.82031 94326.76563 98164.69531 71282.25 118981.1719 77980.22656 113569.3281 92333.67188 126293.9375 134435.5 87820.64063 118196.2031 97687.28125 132497.7656 112146.4922 79427.75781 86654.02344 80385.6875 73376.64063 75631.65625 96640.9375 64638.66406 65624.30469 57037.92188 104001.1953 67711.19531 113651.8594 67342.28906 88473.66406 82668.44531 108436.4375 96298.39063 74274.94531 82903.4375 105452.5625 73258.70313 66980.76563 107020.9453 101066.5078 79288.75 112170.1172 84035.89844 93634.10938 98220.30469 99378.5625 95273.78125 143696.3906 66507.77344 77393.73438 99994.80469 134629.9219 104932.4375 84168.79688 83636.70313 118699.8516 131276.875 94487.64844 79508.73438 88354.875 71958.89844 100226.5 72522.45313 70332.125 83906.72656 91359.74219 91879.26563 62833.99609 96494.24219 82166.17188 84531.39063 103814.2344 70090.70313 101533.8828 115022.5703 77337.71875 82253.85938 106653.0469 74876 94742.39844 88881.50781 69257.15625 110762.6563 76145.33594 72726.5625 103137.7109 91772.5 101409.1641 90181.52344 110245.1328 82530.64844 101067.6953 79073.4375 69418.14844 107875.9688 106733.2266 104756.2578 91520.51563 132007.8281 139223.5 116687.8047 84733.29688 67908.92188 67248.85156 64365.09375 68474.78125 73835.05469 73571.78906 90863.55469 95491.92969 92380.58594 75136.03906 75177.98438 110064.9766 130210.5078 91279.76563 114862.3906 71816.64844 118895.2266 63651.84766 102452.7422 83795.9375 85641.85156 94323.89844 132369.4844 56119.10156 117582.8125 73488.34375 87283.57031 85685.86719 97068.54688 90767.89063 122146.2188 80854.4375 158255.8906 78638.65625 108957.2109 66751.85156 93951.20313 87419.26563 108435.5469 108418.6953 121018.0938 112689.3516 127727.3828 81214.53906 79355.46094 100918.8594 65873.35156 91831.61719 75605.34375 81472.91406 92025.69531 68436.375 71654.64844 2-chloro-3-methyl-maleylacetate 924220.0625 854898.8125 734306.3125 840355 688296.0625 667405.75 877777 7028831 4939398.5 5388175 5295284.5 4622804 3418403 4325087 3739641.75 757063.875 741977.4375 898074.625 604635.625 583768.3125 633035.625 620335.125 3238476.75 4953851 5503612 5604600.5 4582771 3889937.75 3519490.5 855750.6875 850889.6875 706874.5 799614.5625 4655861 5768105.5 3845561.25 3640001.5 821563.1875 727870 697429.0625 760426.625 5483611.5 4853054 4322557.5 620300.5 1056830.125 789077.6875 972168.1875 640742.75 668201.3125 809452.9375 6852692.5 4241632.5 5162681.5 4623558 2883296.5 4835133.5 3240081 789561 889575.3125 688554.4375 840433.875 743597.75 698232.625 795977.625 4608825.5 4799647.5 5062500 4492393.5 3133992.25 3645100.25 894113.125 837656.25 690789.125 783848.875 4486547 5289313 2984077.25 3380048.25 634766.875 699845.5625 6672341.5 5041284.5 4477995.5 5128328.5 1029617.688 1064314 830643.125 923984.4375 811375.4375 726998.875 609889.8125 778421.1875 7131366 4975391.5 5098464.5 4097156.75 4468621.5 3535501 921065.75 887701.875 781004.875 919068.0625 792911.0625 784712.875 818422.625 6702372 4991317 4730599.5 5409361 4397548 4337785 4780981.5 3039446.75 1021170.25 1021532.438 675868.125 766040.6875 5029651.5 5140203 3912783.5 3532389 1073029.5 775199.625 785955.6875 6941544 4925820.5 3931185 4436046.5 965984.8125 947158.375 758261.875 634478.625 630352.0625 887173.4375 5717017 4451617 5006272 5438569 3509248.25 4337201 4575350 3950272.75 897465.3125 926086.25 754952.75 775271.875 543107.0625 664869.5 621386.5 698320.4375 6573330.5 4666708.5 5320479.5 5374489.5 3902921.75 4601775.5 4268699.5 3878802.5 929676.0625 949016.125 814737.5625 711554.625 4459419.5 6106409.5 4259664 3610178 965589.0625 784912.375 608117.9375 619454.3125 6892106.5 5425859.5 4027771.25 4629734.5 3-Methyl-2-oxobutanoic acid 125006.6328 82518.04688 200360.5781 140163.2813 139058.0156 32128.02734 29239.2793 403449.6875 258406.5469 531409.5 405167.6875 221458.0469 179174.9219 94118.20313 146316.1719 134276.125 119227.4766 187775.2813 110631.5469 44498.32813 52561.64453 0 307039.4375 340418.5625 395793.4688 378628.3438 172178.9375 195563.25 152206.2031 131708.0156 224382.2344 39618.8125 49164.1875 319202.125 415050.875 199236.0938 129617.75 90388.35938 93054.04688 132709.4219 91313.27344 363484.2813 413169.9063 218878.7031 111645.5391 135410.0313 109382.6719 80789.85938 128235.5078 40884.73047 31093.10547 511865.25 229214.3125 489402.0938 233048.625 167760.1094 156040.5469 156107.5625 116330.7969 73908.25781 130713.8047 129876.3906 104906.7344 42244.82031 33446.90234 313473.5938 329659.0313 370699.7813 217515.0781 196009.2344 114180.9922 85492.82813 115959.2734 40650.35547 0 299503.625 402748 202003.7656 133429.8281 100219.5625 151001.5625 430670.25 347989.1875 239644.75 189080.5 136290.0781 105808.5 115732.4844 163858.9063 103159.3203 39846.44922 76277.21094 38462.83203 381645.5625 267631 354777.9063 213210.7188 181535.6563 174983.6406 109184.8047 95587.80469 107619.3984 139942.3281 80796.71875 82235.01563 52906.48828 373576.1875 252328.7344 331432.5 366245.3438 160422.8125 180306.5 180172.5625 139840.3906 94821.94531 167070.125 32355.26172 35373.14453 378372.1563 371493.4688 179542.5781 126713.7031 97314.44531 105577.1094 117069.1016 412913.8125 351626.4063 206934 209810.2188 56842.58203 97734.64063 184504.9844 114611 34870.12891 35419.12109 483745.8438 282819.2813 359954.1875 368095.25 202193.4688 181966.8594 189628.1563 146739.2969 111516.5625 51229.60156 88702.02344 115552.7891 102084.0781 37276.30469 39694.57031 26688.74023 388409.4688 273596.9375 300646.8125 294277.375 272341.1875 177716.4844 136278.4219 145596.0781 85596.17969 62465.71875 42345.87109 40111.3125 257667.6875 275391.1563 259274.3438 174898.2969 118718 83121.6875 81110.89063 34894.0625 470674.5938 311878.5938 241875.5938 138940.625 Hydroxybutyrylcarnitine 705150.6875 173785.5 844312.6875 298537.2813 538531.75 427703.0938 512071.3125 894741.125 255544.9531 1273198.75 474045.125 800168.25 816255.6875 214813.8281 744295.125 691298.9375 606568.125 288289.4688 520039.5625 333080.1563 161460.5781 445053.75 727665.5 262482.3125 1232110 490880.6563 797939.9375 777237.875 667268.75 144410.1094 272067.0938 383675.8125 539274.3125 307509.1875 537253.9375 939015.25 658426.875 549690.625 487860.625 456466.25 231830.7031 844426 798878.6875 768971.0625 683561.125 183252.0625 511568.25 193538.2813 584175 377601.625 573146.1875 1106827.25 279761.5 883700.0625 702214.125 831057.6875 198197.1875 576742.1875 723398.9375 143279.5 543851.125 174786.8438 354601.4063 254130.1563 495430.375 252167.6406 1045658.938 484917.4688 661340.6875 932152.1875 667072.375 152631.5 218021.5781 357976.8125 398766.5625 302218.1563 405624.4375 903224.4375 595038.8125 514423.25 507310.9688 830257.875 853320.875 751664.625 203481.375 738607.625 196099.7969 488983.25 262464.0313 505526.625 413430.25 232834.9844 502380.0313 859245 258647.3594 846686.1875 756215.6875 771388.625 662338.0625 709235.5 205064.8594 565766.5 184282.4063 558849.0625 436731.5 554150.5 827692.3125 285498.5625 821693.3125 348789.75 882804 744876.8125 188505.5469 604357 175544.8125 280535.5313 410787.25 566953.875 277481.7188 306492.3125 753554.0625 588251.875 578601.25 394015.3125 549786.8125 903388.625 945389.125 818876.5625 220827.4219 614587.4375 161043.3594 570274.5625 537083.8125 398186.4063 500491.9063 852139.4375 312959.25 887259.375 287495.6875 678956.4375 767661 198098.8438 700550.5625 663569.25 166574.2813 560342 201305.5313 450272.875 381572.0313 223755.2656 516307.2188 964901.875 319897.5625 744883.4375 279970.875 862497.9375 738132.6875 180613.8125 646429.1875 210875.1875 216492.2969 380140.2813 571368.25 320721.1875 335505.875 772247.4375 607983.6875 592802 468081.0938 454585.625 207630.9375 927498.75 912048.5625 1034070.625 190897.9219 Glu-Asp 386262.8125 489703.875 258182.6406 548928.6875 241322 263097.4063 271201.5938 303732.5625 361361.2813 269037.125 609324.0625 266494.8438 215682.0625 260773.8125 203441.9219 350623.1563 248114.2813 572037.375 269735.625 240777.6094 279731.6563 178673.3125 221735.8906 450103.5938 281006.2188 629385.0625 218035.375 286716.1563 192071.8281 508951.125 506707.5 332751.8125 312713.625 436851.7188 620838.4375 258396.3281 205205.9219 321151.9375 254791.875 286250.5 365896.6875 263054.3438 209916.9063 247958.4531 259427.4375 522582.1563 278937.0313 467953.875 250856.4531 422847.0313 262546.3438 366722.25 459129.3438 245582.1563 221404.6563 233589.6094 256091.1719 154113.2188 437634.2188 547478.1875 300048.4063 461072.25 405161.4688 363527.625 304884.25 451235.2188 229191.9375 582811.5 194917.875 243187.7188 186379.5313 587104.9375 422095.0938 319022.25 176530.8906 443319.5938 725105.5625 256000.9844 180389.375 293033.25 303692.8438 327225.1563 261406.8594 212831.875 294564.75 371978.2188 517335.9375 338681.2813 568345.5625 293897.7813 303743.6563 454666.875 271466.875 327619.3438 422416.0313 267301.5938 233675.1875 248845.6563 189054.8906 343076.8438 519233.125 248528.5156 461033.4688 269507.9375 304443.6875 304182.5313 337537.5313 464360.1563 229465.0625 456494.8438 278176.625 263400.1875 276252.9375 158560.7031 571028.9375 715223.1875 348903.2188 275523.8438 497317 478869.5625 211412.5313 181009.0781 338088.7813 281822.3438 272682.5313 332045.5 254031.4531 231065.9531 234003.5 452974.7188 551361.375 309311.5 313675.7813 404223.375 304061.1563 393524.1875 428996.6875 268793.625 529571.875 188757.1875 234166.5781 287941.1563 182211.75 403949.875 497618.6563 283293.1563 455002.8125 332277.4688 420126.8125 310568.4375 238709.9375 299936.4063 513220.7813 215577.5469 491279.1563 260464.4688 239322.0625 251486.3125 201200.8281 511362.5 460284.1563 304198 307481.8438 444080.4375 487060.9375 236153.1875 183628.8594 332693.4375 294208.9063 273674.9063 323910.75 299975.7813 272694.625 240429.5 249024.7969 N-stearoyl tyrosine 581583.1875 0 357298.8125 109468.7578 371956.75 434477.2813 319920.3125 1421801.375 326712.4375 3037905.5 600541.375 1286088.375 1201360.625 233770.9688 835408.125 376851.8125 278716.1875 0 345818.5 369365.0938 126563.2188 396367.625 1266710.375 319932.1875 1926222 791618.3125 859104.375 1132706.375 885998.0625 0 0 275643.25 446104.25 295099.0625 882446.3125 1028574.625 694431.9375 429130.7188 259790.9531 377383.5938 87195.3125 1440300 1529272.875 949812.8125 318294.9688 0 251917.7969 77789.5625 336533.1875 220292.5156 302720.9375 1311647.625 316115.6875 1383314.875 992337.4375 899789.8125 302891.25 808888.5 439297.2813 0 329349.5938 0 244974.2188 97086.16406 394271.3438 357978.3125 1579765 641702.9375 1044449.563 935496.9375 671051.8125 0 90524.42188 228749.2344 522966.4688 420931.9063 843185.6875 851953.5625 720615.125 275759.9375 300571.9688 1193126.5 1829438.25 989166.5 187941.75 458595.8125 98723.35938 298425.125 0 333223.4063 288785.9375 0 340992.9375 1165128.25 427701.4063 1696287.625 1056780.75 1090095.625 807559.875 570204.4375 0 288676.5313 81096.86719 268964.5938 274287.25 332049.5625 1182642.75 332303.625 1641859.125 508759.75 1099671.25 846205.625 418301.2813 1251466.25 0 114010.0625 335368 449995.0938 318531.125 813227.75 1077975.875 892911.25 411237.9688 283933.125 395288.3125 1262376.75 1523439.5 1101169.875 348318.75 390908.5313 0 362600.625 382859.2813 272109.125 416574.4688 1100297.875 332455.8438 1391398.375 578617.25 1071520.25 837905.375 243557.7188 651676.4375 447037.9375 0 336957.3438 87799.36719 321441.8438 370455.5625 77300.98438 484833.4063 1570153.375 338251.7813 1611747.125 578911.3125 962490.6875 944664.5 231970.8594 837995.1875 0 0 365581.4688 380101.75 402285.9063 623710.0625 992088.8125 800512 516746.9375 238543.5 447177.3125 83758.67969 1070124.25 1955136.75 890233.375 255312.0625 gamma-Glutamyl-beta-cyanoalanine 760767.5625 778084.1875 613164.75 659727.4375 436481.5 527305.875 510997.125 618232.8125 529214.75 539064.25 707710.5625 700869.0625 572805.6875 439125.75 455649.5625 616580.3125 666169.375 659741.3125 399642.5938 511171.375 452528.75 428562.875 268373.8438 512809.5 498081.6875 573101.5 607716.1875 693007.0625 456873.625 738944.5 628615.625 658337.3125 645318.625 487010.625 579670.0625 672946.75 442386.6875 657442.5 533573.4375 436133.5625 629896.5 383553.9063 329074.7813 590535.625 598436.1875 867178.75 549402.3125 517865.0313 413981.125 663064.8125 580306 690498.4375 539635.5625 404864.0938 560936.8125 637448.9375 475416.6563 361597.5313 856471.9375 773621.3125 493565.3438 505498.9688 593050.4375 609785.125 582358.625 469113.7813 382669.6875 664061.75 567897.25 727917.125 492345.125 810678.0625 588016.1875 678853.3125 468850.8438 534721.125 700208.3125 681542.75 503682.2188 581695.1875 445402.3438 633553.625 407512.8438 579100.8125 511385.6563 687460.625 965078 500356.9375 679561.3125 426018.1875 625211 616581.75 633290.625 812550.8125 591275.5625 440385.9063 593185.1875 682377.125 504156.6563 726002.125 897623.4375 596789.4375 641772.4375 425341.7188 652908 453117.0313 622023.5 600669.6875 508878.6875 426167.8438 699495 695467.375 529998.0625 496770.375 869756.4375 647060 618585.4375 515190.0313 514090.3125 443758.2813 601869.875 429787.4688 754725.5625 531503.125 485535 596756.25 389761.625 681273.3125 496635.9063 845810.375 847889.5625 526369.8125 438991.9063 596675.1875 603802.375 766948.0625 709039.9375 553562.5 513526.875 663166.9375 692225.1875 553624.375 531798 905516.9375 976730 589035 505138.2813 490701.4688 642088.5625 494699.5313 597038.0625 654747.625 564646 472285.4688 602823.6875 781677.375 639811.875 487757.2188 492722.375 910821.4375 562207.25 574870.125 564545.125 598588.1875 513598.1875 638540.875 586293.8125 835771.5625 486469.6875 521780.4063 563196.875 872659.4375 434966.2813 889434.6875 564238.5 5,6-Dihydrothymine 3204148.5 3907870.75 2202539 5730117.5 2787599.5 2985668.5 3400590 3393036.75 5997098.5 4360099 11700000 2746541.25 5138977 4264910.5 4517654.5 2241236.5 1903706.875 5685493.5 2432396.75 3224535.75 3016738 2604760.25 3064199.25 6164709 4065216.5 11800000 3046307.25 5152336.5 4361134.5 3872038.75 5371805 4053258 2995306 5676040 11700000 6195659 3756162 2155586.75 2540435.75 2420670.75 3329240.25 2324557 3120412.5 3259815.25 2798924.25 3612466.5 1830931.375 3051335.25 2221766.5 2858983.75 3599833.5 5488375 5974229.5 2978705 2601673.25 5284198.5 3673502 2748059.75 3543775 3051575.5 1896149.75 3639707.75 2691715.75 3065299.5 3122957.75 6089064.5 2867007.25 10300000 2626202 5406766.5 4233504.5 4195266.5 3211548.5 2771156.25 2544679.5 5932068 10500000 5845658.5 4275831 1793415.875 2153757 4010101.5 3370426.25 3251080 4517983.5 2559923.25 3131293 1871470.625 5733947.5 2558768 2659703 3036506.75 3027842.25 3805160.75 5959561.5 3451776.25 2860680.25 5290688 4039625 2548458.5 3813803.25 2069334.75 3417188.25 2443600 3008332.25 2887873 2862848.5 6487825 3643665.75 7400476 3461761 6568370.5 5513484 4228480.5 4253420.5 5668732.5 3293938 3859595 6439844.5 9137061 4931291 4626781.5 2060289.5 1559129.25 1911244.875 3680970.5 3992588.25 3074538.25 4655978 2342473.5 4145508.5 2197056.25 2445030.5 3062803.5 3182840 3600372.25 6849265 3109290.25 8696042 3202274.25 4236201 5311225 4574530 2648809.75 4179692.5 1574851.625 3908819.25 2522087.75 3443756.75 3515231.5 3180835 3728402.75 6766354 3037758.75 7839229 3839300.25 5893710 5373134 5499718 3868047.5 4208585 3143198.5 3009685.75 6967249 8352822 5286168.5 4482175 2287503.25 1930896.875 2261006.25 3653188 3502695.5 3993499.5 3950774.25 4567698.5 (S)-2-Aceto-2-hydroxybutanoate 93413.36719 65542.46094 79431.77344 96970.05469 48396.74219 26972.93555 26448.93555 110767.2969 79036.42188 94891.09375 177125.2969 68932.32813 61821.57813 51904.10156 26354.375 106826.625 52368.99609 87301.46875 52033.48828 23692.71484 37120.33984 21900.20313 128875.9063 100292.4375 77452.28906 143837.2031 67542.90625 33156.48047 27160.32031 54198.88281 79004.99219 41017.35938 28746.05078 78091.57813 151696.8281 76278.64844 42449.17188 95144.98438 64741.28516 43052.73438 43809.77734 97958.67969 83769.36719 42083.60156 103611.9297 73630.83594 69000.1875 53489.27344 64980.63672 34182.11328 64554.77344 114805.625 100789.2813 110086.6953 61811.39453 41527.88672 56927.51953 64109.25781 96807.21094 85121.05469 76110.03906 56896.90625 43381.59766 40312.60547 59570.67578 104762.5078 111268.3438 126118.3984 64847.70313 37071.96875 40908.69531 71089.75781 53091.29297 38304.98047 42932.92578 97549.42188 122043.1172 62818.25 73895.24219 45710.375 44961.87109 85931.02344 87173.79688 78448.82031 77285.30469 98384.29688 61714.88672 57266.89453 84692.41406 30196.74219 46673.76953 44902.21875 25692.14063 132368.4063 110453.4375 89284.29688 68658.40625 44618.03125 0 93927.33594 65561.64063 40776.43359 63975.55078 32581.15039 33674.60156 26496.1582 99868.32813 78018.10938 84625.90625 108181.1719 76460.13281 40133.85938 50637.04297 29538.27734 71952.60156 111496.8906 35707.72656 39796.32422 97061.99219 104930.1563 38918.17578 30506.16992 110844.9141 55382.34766 39398.85938 95270.11719 72767.57813 61648.14453 47643.04297 108881.4531 95374.28906 62888.48047 33191.69141 34414.65234 67708.41406 123010.7734 112657.2813 75159.89844 94081.09375 45019.47266 35145.30859 46892.91797 37164.44922 92833.10156 59220.15625 52329.375 55184.90234 50075.98047 22449.11523 39383.90234 31784.10742 97986.75781 91371.39063 73799.03906 100388.4375 35041.29688 30357.19336 45214.64453 88671.28125 76804.17188 73258.46875 35816.39063 61119.42578 80963.14063 117005.9531 50857.42969 34941.03906 124143.0391 61125.64063 35883.41797 33251.13672 130029.4844 84650.41406 79457.02344 53055.88281 4-Aminobenzoate 1838936.875 642899.625 1270557.25 917484.375 1517406.5 2155730.75 2776579.25 4798925.5 724470.125 5718707.5 1373703.25 3212635 4707950 548866.125 5009884.5 1655498.5 1118119.25 551296.3125 1714377.25 1848752.25 398779.0938 2417840.75 3134984.75 640573.125 3925408.75 1270165.875 3042584 7206509 4952528 713792.125 501509.0625 1881801.375 2908420.25 996469.3125 1342609.5 5815987 3852559 1433829.625 1112310.5 1559913.375 651983.0625 3622301.5 3532603.25 3061532.75 1533468.875 279059.4688 1153816 332923.9375 1676715.25 1823221.375 2500770 4486763.5 619970.5625 3804173.5 2660056 5550240 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3618118.5 670778.75 3425437.75 838142.625 3611947.25 5721756 383368.25 4440341.5 718065 438304.0313 2066355.75 2503077.25 1042232.875 1230747.25 698295.5625 708903.8125 1290865.375 1153930.5 1779368.5 711603.375 3975626.5 3390996.25 2863671.75 427753.6875 Ala-Asp-Gly-Tyr 243296.6406 214796.625 185731.25 168963.7656 194303.9063 147800.9375 131108.8281 200123.9844 168407.7813 251464.25 212774.7344 202920.3281 109489.3984 118633.8125 126710.2656 213809.8281 165767.5781 194400.6875 186263.6875 128585.3672 138795.5781 94916.60938 170363.5781 234604.4531 215786.6875 236946.5625 200573.4844 149857.5156 108130.5313 180568.5156 192194.7344 164187.8594 136399.4063 225715.625 251386.0156 166190.9063 104835 186739.5625 250458.0781 152099.75 177870.0938 211613.7656 178347.0469 157956.0625 131087.0938 274027.7188 191563.5313 188527.3125 168489.0156 152463.8906 172783.4844 216975.8594 210622.5 191682.5938 189105.4063 141242.0625 136246.4688 89918.07813 239548.6406 214632.6719 156949.7188 191822.6563 169184.625 164819.5938 124904.1797 218996.7969 192212.4531 252988.7656 143443.5313 182726.3281 94366.95313 272794.4375 186038.7031 166285.2344 123576.3047 178093.6719 341329.0625 141199.8438 96882.05469 203094.6875 179839.8281 213852.5 227260.5781 174067.8125 123532.8203 287709.9063 235283.7656 213836.9531 207322.3281 166449 166028.75 176311.3125 142953.2344 218758.0156 246030.875 193935.2031 176540.4531 153260.3594 106838.8047 217280.1563 248790.5625 191285.2344 212168.0938 200437.4531 155964.9531 120759.5469 222916.9219 255833.1094 244084.1875 207739.7813 191784.7813 148797.2813 129553.6328 121834.5156 221950.6875 232606.1406 156092.5781 131970.8281 203267.6094 235930.625 107243.2031 92438.78906 230454.1875 163408.3906 188724.3125 188288.4219 155941.7969 152000.125 148592.8125 205700.7031 200463.7656 207369.8906 165518.9375 144028.2813 169501.1563 284892.625 238275.0313 224722.9688 196360.3594 175418.0313 140700.1406 153774.2656 112127.5078 252623.8438 206246.3125 177619.7813 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2716030.5 4655706.5 4012267.75 4112644.75 3226780 2551031.25 3321425 2831979.75 3305509.5 4011413.5 2432560.5 2388510.75 2450817 2006235 2472300 2107224.5 2771730 4522267 3287901.5 3170224.75 3693419.25 3054760.25 3133790.5 2439780.5 3156681.75 2332670 2930128.25 1941910.875 2740694.25 3376026.25 3642675.75 2913478.5 3600069.75 3560105.25 2556324.75 3060358.75 2645513.75 4635193 4299229.5 3295117.5 2741920.25 SM(d33:1) 9365122 5513142.5 4463673 5098236 3211716 4339480 3721139 4397092.5 4304040 4307704.5 4956787 3714819.25 3808340.25 4135897.25 3681860.5 4945014.5 4770451.5 5613480 3626095.75 4108791.75 4741933.5 3805819.5 4834942 4942459.5 3553284.5 5446003.5 3219786.75 3854616 3394417.5 5524676.5 5297838 3801323.5 4179554.5 4432582.5 4635959.5 3688722.5 3209306.25 4947200 4218131.5 4305204 4821385 6037855.5 3606417.25 2939496.5 6516406 6129220 4419206 4024589 4187095.5 4478762 4090127 5763038 4900054 3663553.5 3559000.5 3622904.75 4267918.5 2999627.25 8579023 5844416.5 4130524.25 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109482.1328 131324.4844 322276.2188 237362.75 382487.5625 630708.6875 191618.1406 265827 221541.6094 251804.7188 149370.1719 60951.49609 184333.7188 151558 130699.375 86462.4375 131811.2969 185875 292895.6563 313805.9375 520553.625 196959.1719 287624.1875 300281.5625 117036.2578 203078.0781 171435.4219 140157.5938 211764.5156 506154.6563 308846.4063 260850.1094 200752.1875 132311.1719 140720.3438 131069.3203 240680.2969 283109.875 236222.5625 155147.0156 64766.30469 116768.2578 217248.6563 122964.8203 133286.5156 117543.5313 274661.8125 299804.25 244157.2344 184727.1875 282224.9375 140650.1719 217315.5156 135876.5 129378.3047 58743.00781 134457.1719 109636.0313 83488.65625 61751.95313 321538.5313 264325.4063 455692.1563 172180.1719 312668.7188 298150.9375 87580.07813 140750.6406 206042.9688 147294.5313 230624.9375 425424.4375 266984 279253.9063 106990.8438 130131.1797 292742.9375 220103.8125 230112.6094 182019.5938 128019.8516 153376.2969 133131.9844 222857.7813 127871.9844 147968.6719 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2189553 2367407.75 N-Ethylmaleimide 386879.5625 193395.75 245960.4531 239667.0938 215481.3125 94648.89844 126141.6484 395244.2188 267414.8125 418366.5 396311.8125 383241.375 174613.375 149654.1875 184706.5313 298019.0313 227880.6875 253664.3281 202123.3594 151781.5156 112026.1016 97363.24219 392363.4688 251852.7813 371844.6563 417427.5 267895 194981.2344 140449.5156 166306.7031 237455.0625 136752.1563 156977.7031 275811.5625 401226.125 169341.5156 126620.6797 325774.25 217205.4063 205287.5938 156219.5 458455.125 310780.6875 299324.25 316916.375 180059.6563 217597.7656 189940.75 281655.4688 132604.9063 140157.5469 599900.5 236629.7188 342502.8125 330507.3125 175854.75 159919.9844 97999.16406 430621.4688 187235.3125 240503.4063 198015.9688 138302.9688 169644.7344 130857.6328 288000.1875 327877.625 364323.2813 290211.875 229293.0313 154957.0313 179008.0938 154977.1719 122661.6016 100330.5391 272475.0313 453091.5313 171469.2031 156116.9531 212760.8438 230128.7344 424493.2813 440489.8438 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198759.625 253439.7344 141896.8438 437328.5938 391870.125 335109.8438 152403.2813 LysoPC(O-18:2) 1015203.5 615892.5625 456021.0938 543674.25 442514.3438 562860.6875 335491.6563 642782.625 529834.0625 865365.125 855516.1875 393490.6563 705301.0625 471515.4063 363814.2188 571611.5625 443601.5313 742461 267027.2188 403655.5938 680364.1875 447516.3438 581976.5625 589885.375 805679.1875 867176.375 354506.5625 523284.75 353131.9063 558195 628130.875 414152.7188 505725.5625 717165.6875 783978.9375 488152.6875 470255.3125 908385.625 453540.4375 428255.6875 473447.0313 594792.9375 599374.25 374982.75 524722.9375 524550.125 588508.125 406559.125 336646.8125 405108.8438 440370.9375 672560.625 589970.8125 605722.0625 500934.875 130336.8438 511003.625 412167.3125 942046.5625 537742.3125 574371 381820.0313 529368.625 599221.1875 567283.5 610163.3125 694007.375 837414.4375 437301.8125 636204 442162.625 576987.375 419418.4375 474799.0938 675732.25 514819.6563 1124126.25 459637.9063 314399.5313 461899.7188 438352.0938 781759.625 703854.75 377013.8438 338527.0625 1005845.125 502450.3438 451957.0938 622032.625 300143.5938 383517.8438 503728.8438 467747.5938 986417 514561.7188 530728.6875 392317.375 554689.125 332062.0938 725801.5625 414074.4063 402565.7813 539337.5625 446823.8125 367645.1563 371368.1875 849504.5625 453634.1563 640022.6875 487497.1875 390918.4375 463590.375 515904.5625 634584.6875 576229.125 536767.6875 413308.0313 356338.625 521808.875 685545.875 830539.375 467185.625 536471.5625 409139.3438 405774.375 635227.125 500057.1875 467488.9063 496722.3438 756205.5625 480713.7813 503780.7813 379006.9063 394887.1563 338165.1875 728079.25 558385.25 523727.8125 598514.8125 542456.3125 400433.8125 524822.1875 346282.75 749180.5 447992.875 456525.7188 360020.9375 414868.1875 384283.5625 521180.6875 564009 496554 513699.0938 540480.6875 540799 454309.0938 406903.375 525833.25 416777.1563 577401.625 464411.1875 309661.6563 361578.125 744421.375 629613 504098.2188 485214.9375 581895.25 381361.9688 476626.3125 511964.9063 518138.5938 610783.25 452927.1563 410423.4375 PE(O-38:5) 8947503 6867306.5 6241562 5985346 5064642 5586543.5 4755550.5 8773539 7433901.5 7764868 7889415.5 7159130 5822730.5 6695960 5497758.5 7965076.5 5542665 6525501.5 5299912 3612312.5 4976248 5004479.5 9656862 8084769.5 6280572.5 7199621.5 6472827.5 5648702 6426124 6730742.5 6922174 5528661 5281007 7776274 7604810.5 6143241 4977852 8587499 5394457 5372877.5 5784170.5 9586583 6650558 6333425 8488955 7374282 4934807 5590513 5619644 5719071.5 4937695.5 8346155 7877692 7366535 6797648 5756934 7363579.5 5392758 9105807 7041047.5 5968770 6105722.5 4932053.5 5657771.5 5150134 8717582 7578888 7401250 5949287.5 5905174 5434431.5 7088670 6291683.5 5407697 5311818 7612339.5 8169283.5 5476317.5 5653791.5 6155260 5384768.5 9103795 7846497.5 6500998 6170602 8785589 6723838 5837433 6027935 5031705.5 5308775.5 5860688 4951088 9577642 8323919.5 7313323.5 6070707 6211692 5131164 7739855 6727114 5488788 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388560.2188 553343.9375 745141.9375 401866.7188 340383.5 464319.375 296423.7188 331446.8438 496999.4063 434588.9688 462363.2188 415248.4375 522716.75 474373.7813 368784.0938 373487.3125 391332.0313 472667.1563 549352.875 514625.125 474516.4375 681787.25 371476.7813 420075.7813 395624.9375 397972.5313 495080.625 514756.125 330056.0625 511951.125 302546 334514.25 356278.1875 365866.0313 640030.5 575282.5625 472131.8438 689649.5625 462224.0625 483396.1875 386704.2813 396909.25 474335.3125 423124.125 420720.8438 432048.8125 530688.6875 634499.6875 449649.5938 382273.4375 514934 326423.1563 309623.75 410203.5 539208.875 441146.0625 414159.5938 363537.7813 Slaframine 5547874 5769998 6158511.5 7948784.5 5321515 7100881.5 7746192.5 7471936.5 7447182.5 8990859 11900000 6489041.5 8253652.5 7318169.5 8687336 5416047 5524354.5 8149706.5 4820278 6303329.5 5115660 5543202 5300904 5599265 7352978.5 12800000 6828454.5 9757589 7417692.5 5289288.5 8404792 6325630 6505114.5 6850234 12200000 8478033 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125268.8359 86463.78906 108056.9531 116968.6797 93178.30469 143578.7813 89479.0625 86102.27344 161773.7813 137078.9375 136888.0625 131990.0938 145781.2188 80405.79688 99187.22656 122733.8359 86273.9375 142885.4688 88932.875 168235.1094 136564.2656 133442.8438 133203.5625 136633.6406 111042.3438 119597.2266 119963.5703 155958.6094 115475.1953 146493 113303.2422 99906.04688 103374.2578 91645.16406 103012.4453 190158.1406 155463.6563 135486.8281 192948.0469 108097.2656 141487.4844 87221.57813 111212.2969 157612.0781 101422.6797 95148.09375 105866.0859 137917.0313 104652.4375 220836.1094 147658.7031 158119.625 149665.5313 134909.8125 131600.4844 152446.6875 149014.9375 116922.4766 81687.76563 111636.375 132918.7031 148777.2188 81997.42188 76827.77344 143755.3906 141944.7969 157655.3906 145767.5313 103738.7266 130508.2109 121817.9453 96556.53906 187242.8438 134775.6563 120744.2891 155090.0469 101533.4297 111556.9844 50680.6875 230178.4688 153164.0938 158704.2188 130120.9609 138972.2031 140438.5625 172408.6875 143053.9063 99296.19531 112012.2031 80931.53906 119151.8906 75358.45313 122600.3906 186726.6719 169606.3281 131007.3516 140086.5938 108256.2734 139839.7188 96078.25781 139451.7344 160866 112015.3672 99481.21094 128352.7813 114860.7188 161984.4531 68311.92969 114465.9453 140544.2813 103565.8672 149094.1563 157408.75 110920.9922 105322.4063 142841.6875 101456.0547 185914.5469 117440.8438 131007.4297 85591.10938 180113.0156 106122.9453 122025.6016 70388.17969 SM(d34:2) 10100000 6338648 9162048 5900306.5 6640033 5808634.5 5001780.5 8664944 5081753.5 8882087 6093593.5 7603777.5 6482475 4894169.5 5171199.5 9444125 7432583 5993949.5 5879957 5278849.5 5871850 5489666.5 8348336 5567793.5 8757958 5897105 6505630.5 6012617.5 6244148.5 5772398 5392003.5 5510756.5 6178950 5435320 6082003 6754323.5 5202319 8539467 7985221 6685383 5579216.5 9773553 8884956 6550616 7505196 6232493 8077564.5 4761620.5 7571383 5644196.5 5896188.5 10700000 5569859 9333905 7393701.5 6264147.5 4944723.5 4906293.5 10900000 6422670 7824542.5 4964078.5 5466055.5 6353771 5688490.5 5981765 8809591 6332466 6719523 6857580.5 4651093 7064534.5 5545231.5 5309231 5990735 5785437 7827027 5685741 5276535.5 8355000.5 6191981 8583447 8656063 6866723.5 4606140 9396998 5978232 7050471.5 5699487 6068194 5012582.5 5852644 5414829.5 9621335 6230951.5 8315146 6608950 6627063 4659640 8618879 5768984.5 6907313 4924932.5 6051556.5 5330198 4529077.5 8830667 5447256 8641462 5305766.5 7712507.5 5387230.5 5222222 6461887 5966383.5 6830145.5 5491787 4882669.5 5657749.5 5686330 7235229.5 5509134 8188273.5 6842765.5 5868003 8296213.5 8217260.5 5949249.5 5066266.5 8974932 7131205 6533126.5 6740820 4818055 4885326 8456541 5781015 8239204 5964887 7918822.5 5896328.5 4948791.5 5496125.5 8388132 6035431 6887053 4983339.5 5947632 5328769.5 5485364 6290283.5 8954082 5643744 7234203 6195828.5 6299526.5 6064260 4991798 5416288.5 7178020.5 5617591.5 4836269.5 4671652 5965454 5437383.5 6083266 5623667.5 9428383 6864457.5 6926591 5537613.5 9006652 8216638.5 7494530.5 4592132.5 Cys-Phe-Trp-Gly 157182.6875 146392.5313 71518.26563 123316.1328 83823.86719 140772.8906 87897.125 86821.74219 103895.0391 100465.5859 202785.2188 57410.59375 136850.0469 136087.625 75831.10938 99724.86719 96762.92188 192562.5781 65977.74219 94139 130864.6172 72027.40625 97527.44531 133269.4844 86839.91406 165454.2813 93525.58594 70726.02344 91013.77344 100358.9219 117953.8125 106236.9453 107773.6328 130568.7266 190058.625 93340.92188 102202.3828 124285.7344 55978.38672 82209.35156 131579.5313 117578.1875 75849.28125 79535.24219 89008.22656 85932.36719 89699.01563 114556.7344 57763.5 108123.0078 93980.19531 73297.02344 93146.47656 102160.4297 100020 88643.65625 142637.375 62561.74219 169259.7656 102986.4453 90826.07031 109778.6484 90617.42188 135038.1719 107491.8906 191706.1094 139317.7656 153570.5938 122066.0781 132782.0156 102094.6328 109786.1328 109389.3516 109473.2734 83254.36719 86236.24219 224132.2656 92661.84375 80566.5 88214.95313 86758.9375 117930.7266 66080 56370.07422 86468.77344 164069.8281 123091.4688 78154.91406 189947.6563 65496.01953 109909.2578 114956.0859 94989.375 113418.6953 125999.0938 83824.74219 67385.22656 100867.9844 72399.94531 122960.5547 114914.8594 89979.24219 109586.9922 81066.28125 110415.0078 77925.57031 194524.2969 134314.5625 93599.28125 110674.4297 68086.17969 115173.9531 126349.3594 120307.6875 112650.6641 228953.8438 110213.9141 75364.92969 148873.125 136650.7188 87023.97656 88732.8125 98196.82813 70744.71875 74333.19531 142045.7188 75523.54688 83963.96875 92545.27344 113669.1563 173898.25 96591.4375 80928.32813 102025.3281 97506.70313 111322.5703 162212.4219 69487.45313 127051.3438 93233.59375 119911.8672 118795.2656 64018.57813 142113.2344 168973.0938 77721.57031 146289.1094 89868.58594 124023.5 102492.1484 90836.21094 63914.83203 37011.92969 74130.00781 208324.25 72175.92969 109378.3281 82856.22656 61981.41406 131601.7969 125159.7266 103557.1953 83059.96875 157396.9375 121718.1563 104773.8047 81014.03125 117834.7344 100980.4531 95302.25 131955.1406 114248.1328 108057.3281 97283.16406 102513.5391 PE(P-40:4) 1762630.375 1769510.5 1133223.625 1622273 1052953.375 1167081.625 1168467.25 1827179.125 1813752.75 1458762.375 1900575 1568852.875 1462733.25 1814336.25 1239720.625 1819502.75 1122316.5 1802155.5 1081801.875 637961.3125 1353449.875 1162514.5 2196095 2145802.25 1280240.75 1700302 1150085.75 1300103.75 1447192.125 1670188.125 1631081.625 1299681.375 1274685.375 2010210.375 1827024.25 1422951.375 1199419.25 1890591 1324747.125 1297011.125 1507377.875 2550604.5 1438466.75 1381857.875 1926895.125 1856941.625 1185297.375 1521040 1212153.75 1276611.375 1305309.25 1687598.5 2153381 1631852.75 1616887.5 1405847.875 1716771.25 1393617.875 1860647.25 1742482.75 1561903.75 1615561.25 1095159 1315578.375 1278037.875 2401103.25 1570171.125 1976457.75 1326851.875 1216139.25 1244067.125 1824471.875 1447214.5 1379642 1256854.5 2000562 2019846 1442699.375 1244089 1588007.875 1293588.875 2017451.375 1688562.625 1410602.125 1773586.875 1958993.375 1844735.875 1371951.25 1542352.625 1093264.75 1342629.875 1536616 1183939.375 2375874.5 2122717 1480620.125 1215884 1489362.75 1127831.625 1789559.75 1745696.25 1178175.625 1288797.75 1074629 1026045.375 1058468.625 2169075.5 1931399 1657652.375 1836401.25 1319872 1269580 1724595.125 1277954.25 1340413.625 1951987.75 1151074.625 1114266.125 2198273 2000538.125 1318170.125 1260633.75 1456686.875 1256370.5 1013913.25 2298368.75 1324172 1489973 1904481.875 1991812.25 1659983.375 1131947.75 1098145.75 1270547.75 1316492.5 2290134.5 2101886.75 1512510.875 2034940.125 1426291.625 1343258 2025515.625 1510941 1681481.375 1752830.5 1161778.625 1468489.375 1211199.625 1128787.625 1273011.75 1090092.875 1704504.375 2069971.5 1405249.125 1773993.875 1335729.125 1258499.125 1627144.625 1513329.75 1660952.75 1616906.875 1198292.625 1116412.125 2159061.75 1677784.75 1521147.125 1343345.125 1612283.75 1105588.625 987363.4375 1410657.5 1688335.875 1450711.875 1238397.875 1893709.125 Homocarnosine 137987.4531 585191 55846.82031 762289.125 105949.6016 363637.1563 265658.0313 88709.94531 719881.75 113719.3984 1016075.688 92190.47656 267233.0625 583989.6875 282612.6875 126553.5156 68269.39063 707824.1875 64709.74219 470629.5938 433369.5 242672.7344 86065.25781 643211.625 105175.9609 1095452.125 97100.74219 380873.6563 290581.1875 654457 761913.5 351622.5 401008.6875 675200.875 1068335.875 333588.125 258353.8125 107009.3203 98057.88281 85287.84375 567989.8125 95246.57031 84499.92969 152561.4219 100177.9922 693425.125 20581.23242 634528.1875 73716.04688 346457.5313 255380.8281 74891.21875 869278.0625 79859.85156 81360.83594 319941.9063 524327.125 229766.0938 210889.6719 654615.1875 84680.92969 631644.25 393280.875 397786.875 262841.1563 770655.25 115043.1094 1345888.125 162932.2188 296372.6875 376524.1563 637679.1875 605680.1875 366740.2813 324689.9688 689002.125 986643 319882.7813 279884.75 0 124118.8594 238487.0938 71651.42188 82954.73438 562935.625 106662.8828 611864.625 64886.55078 903422.5 76431.4375 466375.9063 568962.25 241451.0938 123561.6953 732111.3125 96504.17188 111829.1641 455346.625 370504.2188 123523.7031 626759.625 76484.80469 572619.0625 60557.61719 385345.375 301610.5313 115379.4141 712021.1875 116721.6953 1045690.063 96993.20313 358013.3438 595893.3125 241203.1875 607684.25 805618.875 383150.0938 350203.1563 640777.8125 750100.5 391039.2813 290403.2813 74959.24219 100436.1094 55924.38281 124070.0547 169167.0781 86616.19531 504794.25 64924.00391 681082.1875 90636.125 74830.34375 491971.75 391054.9375 109412.2031 876099.5 86705.10156 721867.75 90238.5 266429.1563 589820.3125 295026.0625 84559.92188 529414.9375 81455.25 586379.4375 72610.03125 443867.7813 486251.25 262486.875 86282.53125 602918.875 100012.7188 872306.9375 157454.6406 336494.5 478566.4688 334339.8438 645684.75 579527.3125 357594.9375 332574.125 727056.5 725363.9375 364601.5 263038.3125 83073.58594 76459.89063 90396.11719 414293.5625 293741.5 105279.125 76323.73438 537689.625 Muramic acid 3887231.25 4058089 4332485 4456496 3159142 2965929.5 3984395.25 3323267.75 3153959.75 4302490.5 6498270.5 2890512 3920098 2709250.5 3974591.25 4885339.5 2995994.5 4665066 3385936.75 3375271.25 2485750 3162843.75 3272393 4404221.5 4552513.5 5455126.5 3408581.5 4784640 3649999 3582718.25 4623274.5 3889999.75 4235690.5 3569865.25 5759107.5 4499408 3641404.25 4332959 3543927.25 3284568 3318442.75 3261079.5 3388110.5 3153625 3220020.75 4201002 2973172.5 3437138.25 3156647.25 3746931.5 3817479 5246085 4046048.25 3751527.75 3098447.25 4659791 2454884.5 2793044.5 4329392.5 3958624 3442845 3363483.25 3979600.75 3094695.75 4227708.5 3277148.25 3736626 5620481.5 2744955.5 5122888.5 3347510.25 4480443 3924186 3785280.75 3274548 3498567.25 6010751.5 4913020 3317123.5 3329720.25 2902969.75 4578229.5 3703907.75 3298246.75 2934503.5 4443725 4289818.5 3400038.5 4969445 3560859 3458667.5 2800088 3505901.5 3748043 3960613.25 3667841.5 3366853.75 4667607.5 3704910.25 3751689.25 3574980.25 3470145.25 3477266.5 3190050.75 3724127.25 4112615.75 3188008 4109686.25 3568539.5 4793319 3837396.25 4779650 2538503.5 2971190.5 4289244.5 5034064 3551819.25 3744019.5 3913247 4004949.75 5117139 3172486 4230585.5 3307879.25 2925176.25 3722094.25 3808501.5 3004957.25 2596123.75 4288705 4701197 3594396.25 3500331 3395889.25 4201808 4576642 3893784.25 3596743.25 4306501 3123960.5 4727527 2794822.75 3746537.25 4554999 4734360 3021063.75 3582742.75 3013815 3536102.75 3022275 4027871.75 4273135.5 3851487.5 3669630.75 4026089.5 4110428.5 5606071 2275668 4324734.5 4687550.5 3920182.25 4337371.5 3799655.75 4101031.5 4368013.5 4821883.5 3935424.75 4555392.5 2896285.75 3571231.75 2772910 4161748.25 3780516.75 3829545.75 2765643 5'-deoxy-5'-fluoroadenosine 246888.0781 89513.55469 137424.5625 97698.46875 110566.2656 124512.9453 165091.8438 177203.3438 82738.26563 169658.6406 110903.8438 145757.9531 180337.9063 55084.52734 192131.3906 220668.9219 118149.2734 125466.2422 116897.6797 123503.2891 56291.15625 142543.2969 160539.6563 104348.1406 219044.3594 156320.8125 148449.5938 221734.4688 152378.5156 87073.53906 71768.80469 104855.125 181082.125 81363.25 119255.0156 218786.8281 213250.9219 181138.8594 108915.9688 105797.7109 87910.03906 173390.7813 159157.3125 154261.3125 169810.2344 84488.91406 134990.2344 56508.97266 142588.875 117188.7813 166569.5156 223331.5 91902.96094 176574.1719 145891.8438 165296.375 45505.61328 149772.8906 230784.9688 70081.27344 108825.7813 111470.625 126399.2422 65883.02344 141100.2031 69455.39844 199946.5 148725.9375 164371.9063 217223.9219 161238.9063 59649.69141 39496.24219 133478.125 179578.125 82778.22656 129443.3672 243461.75 187554.5156 130012.3828 147636.9844 243077.7813 156062.9688 122755.3125 41654.38281 137366.6719 73433.58594 152073.6719 109574.8125 108253.6953 122727.5313 84351.66406 133765.8125 192907.7188 105899.1875 154619.7656 143743.9844 199003.0781 153260.0469 159284.8438 40874.10547 138842.4844 46682.84766 124533.2813 131621.7188 169482.0938 235037.9531 106511.2109 170395.3906 112151.1328 143661.9219 174765.9063 57262.64453 166604.9688 67947.6875 79154.46094 131144.3281 173550.0781 161798.4688 78582.21094 233402.75 198980.7813 163021.7813 122091.1484 111503.8047 164583.5938 198481 125339.3672 48636.89453 187652.4219 89701.33594 110108.2188 111618.7266 104504.3203 180515.9063 175650.9844 94470.17969 213876.5469 95919.98438 112162.0859 193871.0938 53910.28516 192063.375 136946.3281 101806.9609 131850.5156 71111.64063 99468.75781 107209.4141 89194.00781 154972.8281 159009.7188 106770.8906 177063.4688 135824.4531 148009.2656 306895.5938 0 204867.9063 98044.99219 65253.84375 121810.1641 180882.9219 145413.2344 53972.23438 177516.2188 173355.9219 166147.6875 124255.7266 96771.00781 86852.42969 182771.4219 155637.7969 124678.4688 53093.33203 Ala-Cys-Tyr 0 84952.55469 87046.33594 98668.24219 78957.35156 125572.4297 93652.24219 0 103708.2188 33716.94141 102232.5078 83675.21875 113411.0859 59972.51953 126746.8359 0 84706.10156 116526.375 87242.34375 95658.4375 55858.08203 89253.39844 0 82878.70313 63482.30469 92566.89844 72499.26563 142359.875 88753.21094 69567.9375 91938.36719 112765.5234 90984.45313 96348.82031 84512.61719 146174.0938 80027.6875 0 75688.57813 81765.3125 58679.50391 0 82408.57813 75861.02344 0 63089.57813 75271.57813 43302.28125 101323.3125 85597.4375 58633.14453 0 76522.07813 32086.01367 73953.78906 84600.71875 39698.375 61764.71484 0 78847.78125 63401.09375 48487.01953 89672.35156 39986.87891 72187.0625 92276.67188 73689.45313 86611.64063 83237.22656 117374.3594 73154.07813 80339.39844 69071.76563 104311.5391 86571.40625 81370.98438 38967.55859 106065.0781 81641.32813 71338.75 91411.16406 0 37287.01172 75407.26563 29034.42188 0 76865.1875 79725.25 117531.4453 88540.77344 133572.8281 49528.63672 79005.49219 0 90930.10938 52913.19531 62158.45313 102751.0391 96020.35938 0 62607.85156 95708.97656 94524.21094 70410.44531 127939.2266 86047.17188 0 107080.1641 61356.57422 21883.5957 55201.85938 114461.4375 59204.67188 103111.1406 71859.51563 134250.625 115352.7734 100902.3438 75814.19531 72756.48438 88210.49219 75163.5625 0 83422.50781 71316.39063 0 70692.60938 57145.75391 53425.03516 0 100960.2578 84428.14844 80324.52344 108970.6641 95007.375 0 97612.30469 56740.95313 83805.40625 53982.63672 78409.46875 34655.58594 121218.2031 0 69738.03906 63502.50391 74387.78906 76844.17188 131709.75 63323.46484 67120.03906 0 116104.1172 39089.57031 73663.89063 81008.6875 84633.84375 44676.18359 116274.6484 83806.66406 97511.78125 113064 80982.96875 86725.72656 62562.64844 92607.0625 72256.00781 0 72083.71875 92638.07031 49800.57422 0 37280.73438 69795.40625 25926.33398 Inosine 749007.125 444820.1563 687405 594477.4375 465241.5938 431016.1563 590547 1884490.75 1221229 1621205.75 1790406.375 1281291 1313635.5 1158189.625 586637.6875 774758.75 503951.875 537043 447319.9688 724782.8125 332955.7188 368852.9063 1156658.875 1913109.75 1551596.75 2324845.5 996748.125 1341747.75 725997.4375 523776.75 484254.5625 518952 713780.5 1279145.625 2000671.25 1655724.625 600739.4375 649639.3125 609070.4375 438922.5 334884.5938 1504669.625 1204512.5 845889.75 692557.5625 386886.7188 541568.375 371095.5938 473199.4375 429002.5938 415923.5313 2903826 1308202.625 1624666 1604867 920479.25 2154439 1038731.5 1091587.75 481302.1563 593197.3125 400839.875 484621.5938 438739.3125 476295.4375 1263467.75 1662495 2469515 1202426 1430417.625 1355393.25 478599.8125 378480.6563 420993.4063 395051.9688 1256950.375 3571689 841069.1875 1322635.375 615691.875 468618.875 2235643.5 1482727.875 1336318.75 2192457 710058 340830.2813 498821.6563 507714.75 481353.6875 454613.8438 356332.2813 522456.3438 2182243 1270306.875 1243656 946787.75 1370154 786081.375 696455.6875 402215.5313 488608.4688 455937.1563 552739.0625 560476.125 479788.1563 2335699.5 1509062.625 1714802.625 1619507.625 1269038.875 1245971.5 1601622.5 962510.125 392314.8125 626718.375 509761.1875 516503.5313 1331333.375 1615242.625 1165593.75 748016.8125 657369 426798.7813 532920.4375 1896346.625 1255947.125 1082701.625 1482096.25 544144.875 522658.0625 712848.4375 483556.8125 522937.4063 595713.125 1807797.625 2238592.5 1605318.5 1797095.5 995941.75 1698104.125 1382403.125 1314826.75 834158.125 604080.0625 731479.875 668665.625 443106.5 728519.6875 334656.5313 711559.9375 2100427.75 1951913.75 1940397.25 2633685.5 1150261.625 1478348.125 1284340.875 1326246.875 620471.3125 880918.1875 642483.4375 600822.4375 1622946.625 1852498.5 1571323 1189109.875 560642.75 624447.8125 657805.75 403080.4688 1766387.375 1801376.5 1111129.875 1131292.125 Glu-Met-Ser 3241748.25 4562816 3046830.25 2937820.75 1663755.375 2844032.25 3780895.25 6546313 3620604.75 3554246.5 4098658.5 4645528.5 5674209 5021405.5 4898603.5 5201281.5 2724825 2676656.25 1932544.625 2777590 2459931.5 2784994.25 1099227.375 3912663 2936432.75 3421677.25 4239901.5 5615424 4710807.5 5059224 2707168.75 3198107.25 3648948 3698313.25 3939893.75 5477296.5 4088233.75 4465620 2756203.25 1679995.375 3593770 4377789 2507717.75 4192981 2628337.5 4078020.5 2973935.25 1943519.5 1836291.375 3548999 3458745.25 6002304 4188793.5 2798642.25 4743423 5413094.5 5617500 4115206.5 3590459 4312649 2725037.25 1903054.375 2969060.5 3216676.5 3199272.75 3833324 2419931.5 3761629.75 4251495 6427303.5 5910394.5 4616728 2153772 3217456.25 3233895.25 3333399.5 3624907.5 5965637.5 4687796 3001318 2153676 4334961.5 2522199.75 4858770 6226405 5011829 4186764.5 3114803.5 3314279.5 2115507 3461561.25 3226234.25 3283475.25 9714438 4605982.5 3036024 5341659.5 5992914 5008108 3956054.25 4005822.25 3127390 1785103.375 2067625.625 3379136.25 3384315.75 9102806 4125982.25 2959842 3233213.25 5790091 5607987.5 4735304 4613512.5 4306566.5 2732003.5 3365598.75 3650188 3774648.5 3056381.5 6203434.5 4743344 5133047.5 2724368.25 1724179.25 6927403 2728161 4857460.5 5098477 5653915 4952864.5 2774898.25 1660783 3455246 4002018.25 10400000 4403182 3950863.75 3823605.25 4629291.5 7048560 6827128.5 6709246 5858432.5 4834560 2473799.25 1916542.75 1613293.75 3103355.75 3049612.25 3449697.25 10600000 4646974 3287082 4054816.5 5638807 7604494.5 5617443.5 6608616 4124053 1989873.75 2990049.25 3741968 4270721 3464331.5 6198151 5122040 4705385 2519308.5 1953380.125 3204200.5 10900000 3325544.25 5728434 5079565 N-Carboxyethyl-g-aminobutyricacid 127614.0859 102912.6719 96411.96875 139421.1875 73825.80469 65698.39844 53151.94141 65861.6875 111093.8516 100685.25 222184.375 57790.83203 75906.57031 78562.89844 87235.5625 93806.84375 96972.17969 140937.4531 80398.02344 79686.32813 57011.84375 65050.5 49841.66797 115374.3125 56918.97656 188031.0781 81598.19531 72311.66406 48510.95313 107598.2969 126517.0078 95858.07813 67489.83594 100294.2266 175465.4063 64024.375 31617.36914 76559.33594 74505.60938 62267.14844 83989.63281 64418.40625 99470.64844 63651.13281 80582.70313 97704.27344 96557.46875 87413.11719 67106.79688 84222.69531 67108.0625 102032.875 112464.1172 104549.5078 63215.58203 69223.80469 72203.54688 51682.94922 95250.66406 97435.73438 84545.35156 99600.89063 88332.07031 78977.72656 75914.02344 103904.7656 78783.6875 206286.9375 78043.94531 70999.6875 58876.44531 70527.00781 115982.1875 78287.82813 77228.125 110126.6797 173756 90116.125 50612.01953 77619.5625 80359.36719 66015.4375 60168.24219 68423.47656 94948.88281 77117.15625 97367.65625 83938.375 133996.0781 64111.1875 74029.5625 77273.61719 55856.70313 92725.03906 125582.375 92040.34375 41593.99219 72161.75781 56975.39844 105935.8438 96588.09375 89973.46094 89878.71094 73407.29688 86179.01563 63247.47266 72143.32031 84429.71094 102088.1719 114593.4688 79705.10156 57401.07813 73409.82031 57235.84766 103245.625 136773.0469 66636.46094 63627.73438 106599.6328 103376.3203 63655.46094 58700.93359 93403.0625 106473.5391 83137.03125 72202.42188 73469.90625 81024.35938 78879.61719 97602.39063 103593.8906 79023.21875 74601.625 77345.76563 68721.71875 85195.32813 134579.8906 106188.2578 108377.9297 73508.125 103558.25 95821.01563 65211.5 91925.70313 90213.17969 77389.53906 123467.6953 70780.59375 76196.42969 97587.78906 59942.14453 72257.57031 142074.4531 52099.41797 109799.125 97564.69531 86820.60156 76708.96875 85911.76563 100190.3906 86124.57031 88573.71094 65813.67188 117612.4375 146313.875 59806.31641 91723.42969 87399.96094 83060.71875 63727.60547 74022.72656 97664.23438 78381.00781 97948.78125 68959.375 Anthocyanin 3'-O-beta-D-glucoside 997000.9375 878394 1191538.25 1595682 1132883.375 989012.6875 1082258.125 718991.0625 666274.9375 581982.25 826921.875 686786.0625 559910.3125 477888.1563 570816.5625 930590.75 1116884 1686459.25 1117082.125 1042186.688 698743.4375 735805.375 391561.7813 658881.8125 591026.375 730903.8125 619352.375 702920.9375 528797.25 930785.4375 1647522.375 983777.8125 1012645.5 615401.25 661982.8125 708921 417243.375 951291 1145993.5 1096080.625 681919.125 582478.375 557681.1875 678597 847544.5 890424.25 1050556 1324217.375 1154696.625 1001375.75 1017321.063 811860.0625 547954.0625 490364.8125 631711.6875 671102.75 550744.6875 362729.9063 1201402.25 915701.875 999972 979137.6875 971673.5 712244.5625 914598.6875 480682.875 517512.125 652149 572357.625 630858.75 442441.625 986776.5 1145298.5 896010.75 838463.625 550162.4375 718253.625 586437.9375 400573.1563 1068104.625 1196309.75 791914.0625 493344.0625 688275.8125 550846.0625 882403.375 737639.0625 1411941.75 1772821 1111948.5 780076.9375 763828.5 761215.4375 628409.8125 475863.2813 393256.2813 564036.375 597429.5625 486971.75 835481.8125 716575.6875 1212481.75 1356497.875 1192516.125 947004.875 1087534.125 677489.25 462868.0938 472896.875 462272.125 544145.125 593763.1875 484934.4375 481180.6563 857265.75 1943225.375 926921.375 917442.75 484465.2188 509955.5625 620614.1875 468660.7188 838895.0625 1241255.625 1068711.5 643089.1875 399963.0938 492610.5938 517668.4688 1158424.25 1046715.875 1633347.875 1328866.5 1069656.375 1174379.5 594244.375 453417.75 511409.0625 475420.8438 475218.875 676369.6875 513864.2188 479671.125 1370286.375 1093998.25 1529250.625 1918395.25 1437614.5 1059469.375 900263 1235296.375 579937.5 466401.2813 405953.5 521240.6563 599674 656138.625 442201.5 484556.6875 947777.0625 1834315 1315678.75 1117979 462948.1875 693308.4375 634931.125 485836.9688 1052407.125 1360291.5 1486629 798738.9375 534771.5 465755.6875 549508.6875 357160.3125 PC(40:6) 3893224.75 1539568 1899198.5 1637165.125 1599836.25 1613090.125 1699297.5 1886139.5 1010643 2402655.75 1518310.875 1388018.375 1397284.25 1171670.375 1106461.125 2669791.5 2039614 1764543 1889420.625 1142347.75 1487765.125 1937130.375 2284185.5 1269843.25 1683403.125 1446648.25 1270406.625 1231344.625 1376057.875 1525090 1731706.875 1374722.375 1358257.5 1328968.375 1191979.25 1554734.375 1418194.75 2884941.5 1779954.625 1783980.125 1526737.75 2206284 1426609 1353307.625 2442141 1478112.875 1981888.25 1231104.125 1599753.875 1533370.375 1369500 2064723.5 1227987.5 1643010.375 1486324.25 1290601.125 1103462.625 1337889.125 3308922.25 1458269.25 1995453.875 1252408.25 1344043.5 1506229.125 1497916.375 1283900.375 1574343.625 1546920.875 1766005 1226195.875 1256129.875 1511215.375 1262876.625 1419174.375 1772886.125 1252127 1379180 1256580.875 1160273.25 1983331.625 1679305.75 2361030.25 2182341.75 1450502.5 988665.875 3059180.25 1527280 2062332.625 1660626.375 1601463 1430943.5 1441517.25 1462128.625 2255005.25 1475516 1455104.375 1316963.25 1584723.625 1064578 3074516.25 1337811.375 1962456.125 1365300.875 1700521.25 1445895.375 1462402 3015387 1206937.375 1606472.625 1070356.5 1396378.75 1243071.875 1271253.375 1596668.125 1212787.5 1946720.25 1457986 1416101 1228100.625 1219244.375 1502257.25 1260957.25 2591964 1904152.5 1966536.125 2403334.5 1595200.75 1379917.875 1287830 2626265.25 1550076.25 1817520.75 1692709.5 1599518 1479950.375 2862693.25 1342227.5 1579965 1000581.5 1287991.875 1564241.625 1291578.125 1285159.875 3536880.75 1861428.625 1946062.5 1463254.875 2091815.25 1600854.75 1596223.25 2030463.75 2009291 1170201.375 1496468.125 1192084.25 1473000.625 1383724.5 1299882.5 1273905.125 1585830.25 1327264.625 1282466.5 1606863.25 1338919.125 1085462.75 1601446.375 1176811.125 3020193.25 1818252.25 1780811.375 1656540.25 2097573.75 1726299.5 1342006.625 985972.1875 gamma-L-Glutamyl-L-cysteinyl-beta-alanine 230620.0625 194798.9063 140380.1875 304971.5313 152595.8125 166404.25 97131.30469 331049.5313 339925.8125 431702.875 447434.4063 286503.1563 175868.2344 212277.3594 216574.7656 162710.6719 177062.3125 261462.1719 166652.4844 201287.5 121746.2734 107863.6172 319740.5625 295507.3438 390322.4063 509228.8125 259035.6563 207104.9844 205551.2188 184630.9063 255621.1719 211248.6719 205005.5 274826.875 515214.0625 291853.2813 181210.1719 228131.1563 160487.5781 166827.1406 161920.6094 347114.2188 342608.875 258394.0938 183621.8125 256269.9063 179353.7031 191321.5625 173515.1875 163986.2031 187699.8125 414812.375 284463.0625 393018.7188 268919.4688 256746.3281 195641.8906 180917.625 200333.5938 207524.125 170174.5469 178234.6094 135557.2188 149229.4531 197733.2969 326482.625 398035.9375 527014.4375 201775.3125 219305.375 236786.4219 218440.3125 198052.8594 144810.1094 146800.75 371354.2813 516731.4375 223807.8125 193792.4063 150740.1563 174333.6406 349178.1563 435968.875 179967.0938 245908.125 208944.0938 167426.75 160261.7969 234609.875 160114.0625 165981.75 119170.0781 150466.3125 265340.2188 290881.9375 371825.1875 236258.0781 228031.75 253718.3438 191461.9844 156981.5938 166980.1875 251605.6563 171909.0156 146501.9219 173177.875 299945.75 367057.8125 372041.6875 415910.1875 240943.875 195831.0625 172366.5469 174812.3906 142487.1406 259387.7969 150039.1563 196420.7813 289167.0313 303935.2813 236806.9375 183327.125 222038.9531 212520.3906 166036.6406 232888.5 348551 193853.7344 157936.7656 225668.4063 186904.375 140464.0938 159597.6406 172667.1875 177179.5625 299847.125 283631.2813 351500.5938 313022.625 186623.0156 200932.7969 230243.7656 206902.0938 253328.8906 202441.2031 159130.1094 180111.7813 175749.3594 134943.9688 154455 168889.375 294001.5313 274871.8438 285224.6563 404167.5313 270268.4063 238158.8594 146765.3125 184482.5469 193785.5469 206340.2656 187432.2344 189268.5938 251119.0313 302060.75 241624.875 185080.0781 179515.1406 190003.75 205931.2969 112168.5469 262767.375 298770.125 219260.1563 153453.4219 gamma-Glutamyl-Se-methylselenocysteine 3132684.25 1843266.875 1368824 853004.3125 868057.125 981497.9375 1167568.25 3311795 2931285.25 1694864.875 1970971.5 2165804.25 2972100.25 2143357.25 2938792.5 2958134.5 1337478.625 973880.625 775294.1875 1038282.438 1402707.75 1036397.313 413943.3438 3001282 1849849.125 1724924 2183892 3780099.25 2751842 1785548.875 1000783.625 1270777.125 1222746.75 3049411 1824410.375 3931411.25 2716000.5 2978469 1303214.875 839366.1875 1903774.75 2062007 1507559.875 2244262.5 2628331 2125786.25 1444160.5 956121.4375 832709.5 1114508.125 1345195.5 3213941 2965447.5 1777168 2147127.5 3111147.25 2024108.25 2528479 2943580.25 1793169.875 1455473.5 957746.75 1191779.875 1833333.125 1404813.75 2924839.75 1486077.5 1630176.5 2117641.25 3283735.25 2873788.5 2231128.5 993520.875 1083991.25 1137924.75 2954407.25 1711368 3062081 2943146.5 1434457 790553.4375 3009934.75 1495479.125 2279575.5 2308659.5 2875752 1917308.625 1502588.75 1122136.75 822191.4375 1275022.125 1581593.125 1133004 3324448 2880733.25 1900969.875 2404696 3824580.5 3066863.75 3024445.5 1771554.25 1547051.625 965105.375 925868.5 1209757.5 1156023.625 3164381 3074041.5 1957475.375 1964103 2412886.5 3538448 2286708.75 3299235.25 1816734.125 1001444.125 1315278 1197522.625 3327649.5 1873788.125 3469721.5 3032382 2884891 1383813.5 766119.0625 3338775 1702848.25 2414689.75 2397237.75 2659975.5 1778398.25 1450098.875 793289.5 1200529.375 1331780 3960768 3591101 2286090 1958774.25 2500297.5 3613665.75 3044257.5 3647785 2907161 1715227.375 1184005.25 777723 689200.1875 1155119.625 1391909.625 1196631.875 3921357 3320532 1963580.25 2150633.25 2898671.25 4063432 2966346.5 3479673 1402968 808970.9375 1222725.25 1246282.25 3003136.75 2246507 3589593.75 3630272 2597764.75 1200390.125 836143.125 1502162.75 3909209.5 2438575 2972268.75 2661956 Lys-Thr-Ser 1464618.375 949428.5 1112263.625 1134680.125 1083098.875 930898.0625 968819.4375 1187126.625 839794.75 1294776.125 1296699.625 939256.875 1007657.313 724399.4375 888276.9375 1248886 1185315.625 1130759.875 962768.1875 988815.3125 771120.75 841386.0625 890604.625 870111.125 1124929.5 1420102.125 997740 950318.1875 836373.4375 967452.4375 1138887.875 933526.75 1031065.438 793359.3125 1208930 1184194.375 749821.9375 1339610.75 995316.9375 1009777.563 951142 911895.1875 1047189.75 948853.75 1071838.5 1021665.313 1047120.188 899485.4375 990128.9375 919567 896609.875 1269673.75 918201.5625 1026781.875 1050694.875 917379.625 707064.6875 722724.1875 1440221 977572.5625 903471.4375 948646.1875 899295.0625 979678.75 884338.125 801798.9375 1003718.938 1193845.25 877563.9375 1038324.938 860112.5625 1009464 863912.75 975553.3125 836121.5625 840988.6875 1335659.125 900265 824954.375 949545.9375 1067842 1153971.75 978119.5625 961570.3125 824908.5625 1390407.75 1180217.25 1019805.875 1202979.875 1132059.125 931891.375 1050375.625 1003272.438 1128884.25 921164.5625 1076493.5 964353.8125 1029477.313 798167.0625 1370688.75 1013629.313 1037844.563 1056842 1077972.125 939207.625 1035679.438 1111712.375 1005016.688 1102531.875 1097072 1044770.25 999640.1875 715104.1875 788719 1147273.75 1110848.5 998930.9375 953080.25 851701.8125 1084600.125 991292.0625 866073 1437837.625 1080953.75 963071.5 1096732.25 1100087.25 906090.1875 710823 1402358.25 1146321.125 1033402 1103626 963044.25 1152129.75 976113.3125 894840.3125 1003432.688 966441.8125 843166.4375 976730.375 770173.125 840834.625 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92863.35938 53248.62891 57182.0625 54458.91797 44946.6875 160793.9219 220502.3125 93998.48438 105327.6328 CDP-choline 1282224.75 2966088 1679215.125 3372155.5 1950048.125 1804386.375 1782586 219221.9375 1559175.125 194438.6563 2032167.625 184963.0781 193070.3438 1188510.375 174950.1719 1253582.125 1771070.375 3663436.5 2050073.75 1743802.25 2118324 1439432.125 178353.0938 1613072.75 208313.0469 1852089.25 203659.3438 199632.7656 170798.2188 2745995.75 3363821.5 2236478.5 1977850.125 1577201.125 1936393.625 211762.7188 172166.5156 1342728 1718011.875 1931390.375 2890448.25 197893.1719 219038.0469 197154.4219 1025678.375 2576222.75 1310278 3234208.5 1607148.25 2009963.25 1381501.25 219324.0156 1652905.375 186670.1875 189237.0469 200911.8125 1272278.625 170299.6094 1060777.5 2517735.25 1305454.625 3326956 1696609.75 1996299 1420546.125 1502833.25 180019.6563 1822422.5 158330.5313 273532.125 162280.625 2768489.75 3019311.25 1650167.25 1268448.125 1587705.875 2014193.5 196230.9531 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152241.7344 128831.4375 128905.2969 189603.1563 150663.75 240248.625 252093.1719 203558.3906 197301.2813 133396.5781 144393.9844 160727.8438 151933.8906 206271.5156 128812.4219 149674.75 128078.3516 119537.5547 172363.8906 166497.7656 193369.1875 264246.375 174154.1094 165805.6875 143574.6406 152980.7031 199503.6406 137870.0469 146513.7656 180734.2344 223820 190920.6875 140389.7188 166258.875 166324.0781 132480.1875 139546.8906 176569.0625 171499.8906 145944.6094 135017.8594 146423.0625 140679.8281 117905.2656 122741.7578 150148.9063 151420.25 193149.8281 155154.375 176476.5469 190174.2969 204796.625 105720.9141 127600.75 182284.3281 155553.3125 131582.0938 118612.3828 146110.9375 145886.5625 143011.7188 172173.0781 208725.7813 245938.875 153333.3438 218966.5469 126302.1875 158711.0625 141833.0156 133805.8906 169667.0781 171725.4688 302462.5625 186315.1406 169606.75 155693.5 130426.8047 204453.9844 204600.7656 147256.6406 132835.6875 189526.375 127232.8906 168485.8906 211426.7188 158236.1563 138968.3594 157977.5313 158954.75 233030.9688 177737.8906 210730.8281 185616.3125 256143.8281 143716 197354.8906 136729.8281 156485.6719 148264.25 152797.1719 147523.6875 131386.9375 204569.2031 199732.3125 186722 194406.1875 174001.4844 187568.0781 133287.9531 160291.2969 128351.6094 259413.3594 136893.9531 139094.0938 188668.1875 238406 167201.2656 137103.7188 205448.625 156953.8594 142938.3438 167947.8281 168065.5313 159532.6563 118025.3984 243644.5938 152125.9219 164976.0156 142651.7969 140607.8594 152581.8281 161042.4219 206558.3125 194278.0313 207165.3594 206995.8906 168045.5 146665.0938 143243.8594 221589.2969 157031.9844 152817.8906 148140.2813 153120.5625 158105.8438 126431.9922 181883.4063 212175.7969 203474.4375 193036.25 206310.4219 183004.0625 191828.7969 113332.4766 151324.4219 163323.8906 140763.3438 143380.4375 133903.375 171971.75 165298.4531 199141.875 146736.2344 187789.9375 136763.1875 183923.1719 134770.3438 208934.9063 203129.6094 181301.0313 101505.6563 dIMP 1663244.75 1767541.25 1519874.125 639478.125 901407.875 1029283.25 758937.6875 1598561.375 1665751 1051008.625 915534.375 1559452.75 1154553.125 1014126.375 744846.375 1871919 1596256.625 904988.125 948973.875 776310.6875 1092536 741800.4375 397297.8438 1701030.75 846383.9375 776836.875 999942.6875 1094582.875 780013.1875 1953605 791595.5 1026886 711231.875 1664445.375 594824.8125 1129357.625 631532.8125 1528400.125 1678990.375 852029.9375 1202406.875 1064860 827774.5625 983455.6875 2107318 1536748.125 1592123.75 796435.0625 891910 1188718 726324.3125 1672627 1540174.75 932563.3125 1296066 1026110.313 1135118 757253.9375 2225026.25 1928608 1514442.875 980811.875 965197.375 1027242.75 843945.8125 1456285.875 947820.625 668279.5 1323018.25 1003985.563 775909.3125 1910397.75 1037112.5 1074781.125 737947.125 1658456 959139.75 1105138 776533.25 1497395 911272.125 1969341.625 1196878.125 1097904.25 1226248.25 1843021.25 1802864.125 1402475.625 789494.6875 896902.0625 928770.1875 1171525.875 685153.25 1490044.375 1847746.25 884540.3125 1049665.25 980979.875 890526.5 1943266.125 1897755.375 1141781.25 1010988.25 1032915.375 871004.5 702179.125 1487423 1629948.75 975944.6875 865660.8125 995969.8125 973512.75 1070164.5 891712.8125 1759819.75 748824 872963.5 889928.125 1759544.625 898517.1875 1189562 707152.625 1835379.75 1127591 863283.4375 1533241 1043788 881585.5 1115998.625 1593031.5 1668002.875 1122366.125 822582.875 932828.8125 606463.6875 1645396.375 1794302.125 810656.625 896747.625 1088259 1090874.75 903862.3125 719254.75 1642853.125 1634223.875 1240804.625 1027350.625 1066844.75 915263.9375 1039588 856854.5625 1678319.875 1647053.25 989073.6875 1067677.625 1168090.5 882268.4375 977936.375 851298.9375 1685998.125 975494.3125 911124.8125 803999.25 1593014.875 921950 1083710.375 717605.875 1571929.25 1139018.625 922037.75 1124576.875 1563334.625 793774.875 1269938.5 874952.9375 N2-(D-1-Carboxyethyl)-L-arginine 322866.4375 447188.5 221582.3594 384997.5938 224214.2969 235777.625 270328.875 290413.75 214405.9531 244781.9688 473974.4375 231035.125 308390.9063 216385.2031 243539.2344 387267.2813 219813.0781 479184.2813 211072.9688 253042.8438 223396.9375 244933.5625 192687.7813 290740.6563 254516.25 411430.625 254666.5625 306278.125 217814.0469 388211.5938 374475.6875 344044.1563 317522.6875 206758.3594 433714.9375 351632.5313 197709.6563 328810.6563 267596.2188 245816.625 248594.5156 207118.0156 197813.3594 231412.1094 288041.2188 397256.7188 230645.7344 269323.8125 243429.75 250817.9844 228858.8281 266501.9063 241249.5781 185835.7188 235941.2344 276267.4063 176231.9219 184932 314222.5625 383585.3125 262427.5938 289102.8438 249143.7969 224948.7188 237145.4688 249329.625 197940.4688 362461.4063 200160.0469 356890.125 202640.8594 365684.1875 243409.9844 334551.25 205792.9219 292368.6875 359275.4063 302603.9688 215185.7344 217652.3594 239538.0781 245117.0469 173605.9375 210205.6406 203799 384984.125 358662.8125 276540.5313 439313.4688 201357.6406 242126.5 210514.7969 281668.875 241036.9219 237864.6719 263713 231589.7656 320657 229913.8438 301291.5313 379503.7188 278463.1563 284144.5625 227164.1563 283504.4688 392342.125 232856.0469 235924.3125 209177.5 251453.3594 241971.3281 302930 201070.0313 227892.125 347971.4375 418305.9375 285460.625 407389 245403.0781 274765.7813 280281.9063 213174.6875 380606.4375 283161.3125 255517.7813 258022.2813 229994.2188 196404.4375 273651.8125 347228.0313 375430.5313 255250.4844 208715.8125 255187.7188 319622.4688 199914.4375 223511.7969 230818.6563 264972.6875 211402.8438 337602.1875 215700.6719 220301.8281 320480.2188 341978.3438 252037.8594 313794.1563 235446.0938 282405.9375 252139.625 277839.6563 247457.4063 292555.4063 196038.375 361694.4688 200116.9219 305336.4063 194393.4844 210688.4688 348423.5313 266572.6875 267055.2188 269916.75 243227.7031 302806.125 297594.7813 205525.8281 312830.4688 240353.8281 237373.9063 229656.125 253769.7656 222708.7813 222143.6875 177780.8281 O-Butanoylcarnitine 555533.5 128503.7422 540072.3125 248879.0625 468819.4063 329306.9063 438814.6563 1222336.25 270502.6563 1337462.875 410098.75 750468.625 641153.5625 232356.4375 570331.3125 459294.3438 385634.1563 226856.9688 556045.6875 420618.3438 178796.5781 371830.4063 767259.875 279743.6563 968853.25 493125.25 871540.4375 746209.75 595860.625 153855.7031 279436.875 321814.7188 442133.125 221146.4844 490852.8438 728243.625 669651.8125 529261.6875 517528.2813 525481.6875 237281.2344 931151.0625 863678.5625 845719.0625 442070.2188 127801.6719 421041.6563 171591.6563 500672.875 351535.7813 365334.2813 1317941.875 232128.2969 852038.1875 768134.0625 634447.5 192646.4531 489214.4063 664010.625 155482.7188 416652.4063 157043.6094 281907.75 174309.0469 381826.5 339789.5313 942167.0625 459340.9688 732237.4375 733951.25 599825.6875 144395.0781 202916.625 308334.7188 399303.25 307664.3438 473923.6563 692804.125 583625.5625 458738.2813 509318.4063 1145120.875 1003991.313 850485.0625 260614.0469 537247.3125 157287.5625 452612.125 282989.7188 694627.3125 337333.75 194755.9688 426430.7188 1118446.375 302366.9063 896626.4375 986607.1875 711566.3125 579018.8125 485772.3438 147229.7969 401852.125 166075.3438 654741.625 299588.6563 375592.4688 1222576.125 285612.0313 959559.9375 290379.5938 848277.625 805225.0625 212926.1406 601618.5 147643.8906 272314.1875 326664.3438 404329.4375 312997.1563 332276.0625 698031.6875 587867.125 529269.5 518448.8125 544039.5 1005024.25 965121.75 961448.0625 223134.2188 453837.2813 135646.7188 523741.0625 539900.4375 340583.4688 414854.5313 1154292.875 248837.7656 1247693 354325 837360.8125 682091.125 205426.5469 605883.0625 646149.625 189980.2188 418222.9688 158247.375 452176.0625 325924.5938 177555.0781 381903.125 1181220.625 306267.375 1064466.625 313192.625 866196.125 705706.4375 208470.8594 747988.875 186998.5781 156515.2969 329931.625 356875.9375 310005.7813 313125.2188 806540 553988.5625 562320.375 457587.4688 552397.3125 192761.4531 1038184.75 1017356 977657.25 185622.9531 Ala-Thr-Ala-Ser 132823.5469 140551.4531 106723.5156 138964.6563 117568.125 99265.82031 101416.4141 115290.7031 137938.9844 118981.7891 174586.2031 110440.3203 99257.75 101318.0781 98967.60938 132552.1875 93595.46094 148241.9219 101861.6172 106675.3672 117917.3594 103201.8125 101581.8906 115072.7422 124449.8984 156937.8906 119780.6797 116017.5 90210.05469 134677.125 122988.6016 136531.3438 99337 120556.3359 178669.8438 122637.7578 91209.61719 108955.3516 94405.92188 104697.9219 104009.4297 115607.7109 103102.3594 128878.9609 144884.6719 128318.5703 115223.0391 119416.2656 103331.5078 109646.6094 117875.1406 147157.4844 111594.7344 97905.32813 101437.9453 106783.9844 100105.0156 94264.88281 103004.9531 137456.625 105545.7344 131059.1094 82159.21875 97728.75 93367.79688 109310.125 131985.0313 180023.8906 98378.89063 120416.8906 117964.3594 124811.9922 136281.5 118306.8828 109349.3594 105772.1328 169237.0781 103112.1172 103523.6563 97274.08594 117891.6172 122701.8359 117046.8516 101283.8984 101557.9609 130308.25 139224.1875 92569.125 135816.1094 99377.13281 96897.60938 107769.9297 108032.1172 133596.2188 95193.17969 97942.58594 97323.67188 119090.2813 94889.1875 123779.9609 145587.4844 94342.09375 96463.5625 118904.6484 124572.1094 102389.9844 135374.6875 116598.7188 135354.75 160200.9063 128165.6406 107611.625 103605.0625 95300.98438 139544.4531 138854.1563 106502.0313 118661.0391 145043.6719 117364.6875 121629.8828 88617.57031 134713.6406 115955.1328 106312.8047 119814.9688 96023.83594 100720.0313 96664.35156 137208.25 149331.3438 120562.6406 105857.7891 122374.4531 129921.0391 120219.25 117018.9609 99214.34375 150175.9375 104300.9453 104350.1172 109774.0391 92917.14063 144746.2969 141946.2656 116309.4453 161876.3438 110321.5156 88343.25 110512.4063 119261.1719 108399.625 109744.5234 105622.9219 137284.5 107257.4688 117760.2422 86703.82031 109649.8906 133541.7656 162083.2344 122874.5703 119703.5313 118331.2266 153608.0469 111948.2344 112681.8125 148324.7813 81264.09375 116908.7031 115143.9688 115292.625 114258.0547 102238.8203 75007.20313 Ala-Asn-Asn-Ser 110787.4297 104901.4922 74920.71875 123667.2891 84200.25 81639.32813 85938.49219 107662.7734 110582.2734 98825.45313 200238.1719 80078.72656 79850.96094 77182.69531 101741.5781 137368.2031 69175.28125 135725.75 87334.64844 81486.33594 59329.78906 69194.77344 82341.60156 120684.5313 100391.2188 145577.1563 84273.875 116976.1016 78062.39063 84681.38281 114827.4063 93280.64844 107428.2109 103443.2031 142128.8438 112696.7188 109850.7813 90507.04688 74159.60156 84850.6875 91391.10156 82188.94531 77516.3125 109141.4688 95612.30469 112872.1016 82060.94531 99997.07813 80981.125 86652.79688 100009.4141 83434.32031 95373.00781 85673.85156 80842.14063 108314.3984 63883.91016 76418.25 111158.7578 95047.46094 75292.96875 107092.6484 104044.3906 77209.89844 82097 107123.5391 74489.46094 173660.8594 81291.78906 115029.5313 71490.72656 116464.5859 116757.0078 57809.33984 78960.96094 103681.9297 157725.9531 80593.34375 66697 94286.74219 80038.60938 100222.5391 87897.92188 84668.17188 98730.33594 107816.9297 127463.0938 75879.28906 117747.4766 91519.07031 62708.72266 99760.25 96974.42969 94189.1875 106643.4141 90951.85156 84639.63281 97432.92188 80591.85156 106163.1797 91376.99219 82153.30469 113255.6875 98826.26563 108214.3281 105711.0313 100825.8984 113459.625 91108.32813 123062.4922 80168.82031 90831.10938 80957.39844 63814.58984 107073.7813 148205.6094 101867.0859 94976.17969 114702.0781 117161.4531 119664.5234 74759.49219 114469.2891 71869.89844 70404.41406 111420.7422 90117.375 65045.91016 85332.08594 105498.0469 111441.1875 71276.45313 88124.90625 94176.51563 85112.17188 95179.20313 109423.9766 97385.8125 117600.7656 76094.27344 109261.1875 79319.03906 78426.91406 107556.6875 111039.1953 68452.28125 128685.0391 66065.88281 106023.8984 87516.03906 66385.04688 100146.2266 129232.2422 78078.51563 143824.25 80370.38281 102230.0156 81517 86695.29688 104654.1719 90917.42188 82405.51563 93101.32813 117601.6563 142913.4063 96626.41406 69657.11719 88817.69531 67263.48438 100063.5156 78853.25 93440.35938 94622.02344 82941.32031 71307 Thiamin diphosphate 700379.625 542868.875 986518.375 973835.875 1082972.125 650468.25 703398.375 232530.2188 270598 384691.5 262758.5313 338746.25 378683.75 244067.625 313292.3125 647619.8125 855504.0625 906420.0625 1106534.75 748042.8125 527240 625334.125 155197.1563 201908.2344 205749.4844 247222.5156 406196.75 359916.4375 257415.1875 549086.6875 866326.1875 760283.0625 871142.375 253328.8438 216295.8906 406915.8438 322796.5313 861484.375 870865.5625 916449.8125 740435.875 283030 187750.0313 355203.75 545289.8125 612440 803676.625 816702.3125 833493.4375 951673.5 752805.9375 0 199902.1406 184965.2813 376635.6875 301054.875 165033.6563 243978.8125 655129.5625 547078.875 806567.125 797136.8125 894472.0625 647875.5 833672.5 291894.9375 320951.6875 231740.3438 307126.875 372877.7188 333021 738703.8125 963744.3125 973160.6875 754839.75 287934.6563 244443.2656 394088.7188 279820.875 828584.125 801542.1875 327014.125 285434.7813 346833.25 233697.8438 767318.9375 552022.75 958433.75 933345.125 978793.3125 1050309.5 818359.1875 837376.9375 213764.7344 183087.8438 224734.9375 390457.5625 346645.3438 298910.7813 724262.8125 761303.3125 1016792.5 1227189.25 1038806.125 988600.875 909508.625 241676.9063 206244.8594 270127.3438 258575.875 418411.4688 395337.4063 334200.1563 227411.5 619845.8125 1287140.625 962199.625 853417.75 362321.3438 432874.4063 415619.4375 278212.9688 640684.4375 949498.1875 1045686.188 180841.4531 228553.2813 467099.7813 304413.375 739081.875 698360.25 957529.125 1259052.5 1001986.688 962445.5625 247010.25 296986.6563 405387.1875 220756.3438 341317.5938 408554.5313 278548.9375 375854.375 1045992.188 577954.125 1122400 1095173 1315310 898928.4375 607168.75 997308.3125 345539.5938 220043.0625 316248.8125 205099.5313 400898 358391.8438 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1308056.625 2368478.75 2294804 2589466 2438812 2189713.75 1540381.5 1630076.375 1283175.25 1266957.875 1394386 1439551 1123168 1422187.625 2628364.25 2626597 1825122.25 2131465.25 2242400 2146594.75 1510522.25 1424452.625 982362.3125 1997908.625 1254755.375 1272516.5 2476713 2991496.25 1999845.875 1613810.5 1643090.125 1242071.125 1189456.875 1958909.875 1746762.625 1885500.5 1571586.375 1846664.375 1191289.875 1137156.25 1361242 982796.625 1255881.875 2645151.25 1932428.25 2153076.75 2723082.25 2144450.75 1607330.5 1308404.75 1682587.875 1878635.5 1238102.125 928935.0625 1287497.375 1216811.75 1182381.75 990181.0625 1377366 2453347.25 1867749.25 2283924.25 2649618.75 1766406.25 2085177 1309772.5 1604592.625 1214199.25 1228575.375 1232919.625 1142552.625 2067992.625 2477594.75 2209586 1691454.625 1552001.125 1113898.125 1130091 925579.3125 2155861.75 2410580.75 1726772.5 1436305.125 N5-acetyl-N5-hydroxy-L-ornithine 1788474.625 1421679.875 1173799.25 810659.9375 536205.875 955488.0625 1078833.125 1706033.875 1140714.625 717994.875 1049138.25 1331312 1883137.375 2088809.75 1420834.625 2240157.25 920364.3125 906900.9375 532750.4375 1153710.125 1039285 784583.4375 138098.3125 1247822.25 586125.3125 865106.0625 1379089.625 1891945.375 1262596 1569080.375 800934 1052611 1069065.75 1078806.625 930182.75 2035524.875 1146256.5 1975293.5 953410.5 458393.5938 1487859.625 939954.625 621494.375 1269802.625 1584150.5 1409726.75 933219.25 534450.125 515591.6563 1107456.125 801811.0625 2132353.75 1213547.25 566985.8125 1483175.75 1633206 1732679.375 1082737.125 2223822.5 1433843 855829.75 544462.3125 926383.5625 1096243.75 734607.75 1375444.5 427673.8125 909854.5625 1363793.5 2031193.75 1352153.375 1386624.875 541462.5625 987066.75 840346.5625 1067981.5 795525.125 1828971.375 1177286 883838.6875 672443.5625 2077788.375 388527.1563 1492238 2265880.25 2130776.75 1351621.875 1038558.063 968874.125 648340.5625 1170785.875 1178207.5 1141050 2077986.25 1512294.125 661448.3125 1605655.5 1888009.5 1439213.5 1822967.875 1248018.125 986812.125 528050.75 538861.4375 1142478 1096409.5 2290092.75 1440598.75 611879.9375 745826.4375 1700145 1959851 2116377.75 1418701.25 1401555.875 920888.9375 1088438.125 1077221 1170019.875 794190.75 1887357.375 1263615.875 2185722.25 1024208.313 526292.75 1707690 565890.1875 1417698.625 2209242.5 1885064 1657735.5 806941.375 485556.6875 1206493.5 1180703.25 2442170.75 1592476.125 957547.3125 990925.875 1543217.5 2162195.75 2373680.25 1860016 2146660.5 1570358.625 819039.6875 668918.5 427477.6875 975902 1141991.875 921544.5625 2471087.5 1503119.625 685619.875 923958.375 1832021.75 2421300.5 2325090.75 1972104.375 1127273.125 657855.5625 931195.4375 985581.0625 1309286.75 870136.3125 1873670.75 1540822.125 1871089.875 806367.3125 607617.125 1175974.75 2389643.75 815962.5625 1947275.25 1859009.375 Neuraminic acid 313248.6563 205500.7188 178555.0938 232502.1875 220565.0625 178434.7188 187504.4688 295285.3438 203822.2031 287537.2188 268679.8125 238851.6875 239611.7969 130390.6406 199777.2656 286731.4688 205857.7813 260519.2813 242066.9219 183899.0625 165405.4375 136636.2188 222459.7969 213009.7344 276354.75 388246.6875 227708.0625 282154.5938 177138.625 245281.1563 231706.8438 188161.7344 209881.0938 237628.5156 312077.7813 233003.7344 184567.5469 300060.4063 214275.3125 233041.9688 201653.5156 269139.3438 242980.4844 259212.7344 256301.7188 287985.7188 218297.3125 196789.6875 223145.2031 199255.9375 199781.0156 322224.6875 269526.9063 233710.125 242962.5313 246647.8281 157170.1406 158449.7656 338256.3125 204539.6406 205023.8906 201546.4688 196041.4844 165705.8906 170889.0938 213025.4219 193662.125 283735.4063 223548.3281 249186.4844 183191.9219 227998.1875 192454.4844 192018.625 153313.4844 247745.4375 397609.25 250222.0469 187346.3906 243691.8906 210806.125 324946.1563 272905.3125 196039 168830.5625 303221.6875 246116.2344 321625.3125 268446.9063 254155.875 198109.625 191990.8438 206794.5781 307821.4375 219951.7188 276036.875 227852.1719 229627.625 223611.1406 296587.3125 210098.4531 240080.875 191376.0625 191517.7344 196544.4063 182931.5938 305609.4688 239243.6094 294424.4688 236785.3594 263232.1563 227348.9688 153748.1719 187960.3125 255998.9688 354356.125 197542.6094 199118.3594 269554.9688 268022.7813 229665.9375 176956.5313 328212.2188 210873.1719 217694.2031 288918.625 270740 219495.4063 178997.4531 313152.7188 232374.0156 229433.1094 264087.4688 239260.4219 211806.6563 373429.625 224914.7344 272448.875 262928.4688 213536.9688 237250.3281 195760.8281 192769.0156 318846.6563 259039.3906 201477.7188 178971.0313 208131.9219 209488.6875 176676.2813 166831.0625 311439.7813 262142.9531 207725.8438 249927.9688 243330.9844 229757.7344 145353.5469 204964.8281 227213.2188 198752.9219 216474.4063 223549.6719 229095.2656 247935 209259.5469 163773.0781 277470.7188 225167.5313 202425.3594 170875.125 379776.9375 264245.5313 247162.6406 132576.2969 PC(14:1) 252547.75 214663.8125 248159.4219 273226.2813 190889.4531 223896.9219 162897.4375 315735.6875 278213.125 429420.9063 326860.0938 314958.8125 278509.0938 184695.0781 115271.4844 208172.4844 269102.0313 263213.5313 217904.2813 177417.0156 197181.25 197797.6563 157143.0313 269000.875 357815.5313 458627.6563 205196.125 247920.1563 195667.2188 177189.9219 308439.0938 190565.7188 202119.4844 192644.6406 367119.625 315254.9688 159306.8125 234784.2031 211107.7813 211298.3125 203388.4219 201894.3594 243524.6875 172258.0781 203806.3594 260851.9219 255691.6875 161275.4688 263616.3438 168906.75 174404.0938 269209.625 221120.5469 368688.6875 195258.6563 195107.2031 164624.2031 141999.7969 294880.8438 174254.5938 207340.4219 183301.7344 224536.8125 232658.0938 236366.6406 227187.1875 244056.4531 394201.0625 185050.5938 255967.1563 141129.9063 192955.4688 164340.8438 122436.7188 224425.4844 252410.6875 501035 164787.8594 142653.8438 210749.4219 192660.1563 201076.2031 290065.1875 201414.2813 190480.7031 261591.4531 232610.9063 310423.0313 278556.8125 186038.1406 160907.3594 224817.4063 178158.2188 254354.5781 284885.9375 316191.5313 209786.9688 316372.6875 131195.5781 260868.7813 254570.6094 245894.7188 231407.0313 206359.2969 184808.8281 197384.3906 283797.8438 226395.8594 412104.5938 294708.8125 318932.4375 244343.7031 168746.0313 194396.8906 202793.3906 282946.875 191506.5781 144056.75 254555.8281 218320.3125 233132.9063 203622.8594 234006.4688 216304.625 217872.7969 258751.5469 293023.1875 316453.0313 176090.5156 235580.0313 238995.7188 247188.6719 194934.9844 139041.9688 189495.1875 333174.2813 319745.75 329963.6875 346569.1563 225409.1563 237438.375 198200.1719 167280.3281 316309.375 231896.875 225610.2813 146472.4844 212755.3125 210499.7344 187273.9844 201477.5781 285824.0938 235116.2188 332418.3125 341004.25 317301.625 276975.7813 164512.5938 188020.9531 215075.0156 148832.9688 167746.4219 173485.5156 304300.5625 345357.6563 244678.7188 230110.0938 230750.6094 152667.3125 280790.2813 208287.1094 303075.875 328837.2188 233813.9844 166208.4844 N2-Acetyl-L-aminoadipyl-delta-phosphate 120303.5 141281.9688 144298.6094 146056.7813 135599.7969 135124.5625 191028.8125 189933.4063 130954.3359 224572.25 192773.8281 197684.7188 166612.2031 278338.375 210651.6563 110232.7266 127151.9766 151963.1563 168390.0625 161129.4531 118652.5781 153383.1094 134759.6563 120051.1641 230623.3125 202090.625 186395.5 235283.5 207115.5781 114776.4141 172916.2188 174317.5 193047.5938 125464.0391 179259.7813 193295.9219 163972.5 124560.0156 120456.8594 157477.8438 132624.9063 132254.1094 190867.9219 184602.4063 114638.375 117961.3516 126395.5078 147834.0156 186415.6875 146527.3594 174455.3594 201289.0781 129027.0156 176452.4531 167381.25 207174.1875 242772.8906 159448.1875 125794.8203 100943.2109 138056.0625 129598.9766 172698.7656 126797.9141 170559.1875 141201.7188 186338.5469 192550.2344 188231.0469 225603.6719 215950.8438 129703.6719 155153.875 174273.7813 169662.4531 182090.2344 186792.1406 204903.0625 162535.3438 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219313.2031 237098.3594 207065.7656 138067.4688 114830.5859 180405.7813 131567.6563 179309.375 203366.4688 237786.0625 298581.5625 N-acetyl -D- glucosaminitol 1117882.375 643010.6875 722534.3125 854793.75 557706.25 355587.9063 268599.0313 1145305 744238.5625 1036647.375 1465358.25 1017456 302269.375 555284.1875 320154.4375 1050953 636633.5625 940202.1875 591886.4375 458171.4375 476906.7813 265840.75 950938.4375 942009.1875 928240.75 1433545.875 856943.5 336307.125 266068.0938 683841.3125 907104 405278.6875 388025.4688 833763.4375 1316196.75 341812.9063 250340.0313 914724.5 690758.5 617012.3125 576187.8125 978073.5625 943498.375 800661.9375 778767.3125 652751.25 632390.375 629530.6875 620721.6875 350624.0625 292482.1875 1499516.625 846242 812587.375 775265.875 415511.6563 562283.9375 237204.3438 1057597.875 691159.625 731797 658305.6875 351228.5938 537922.375 275290.3125 982791.5 867225.75 1419647.5 886533 387611.2188 290031.7188 799945.375 662104.625 348205.875 247918.9531 932545.6875 1571797.375 414006.3438 284029.875 587952.4375 556787.9375 1096688.5 913259.25 863137.875 706759.5 831288.375 810987.625 585087.0625 1012758.438 594843.125 344934.7188 564167 320669.3125 1051049.875 940730.5625 873561 806344.625 397587.6875 264675.625 912427.625 799637.1875 758745.9375 615105.125 617197.0625 412033.625 257118.9688 970494.1875 884656.4375 874295.8125 1159190.5 878514.9375 329786.0938 660680.125 248440.7188 627953.125 921756.0625 403789.2813 286133.4375 822080.625 1013479.625 353746.4375 269139.9063 817951.1875 613776 589789.1875 936656.5 925765.375 749952.625 667660.625 922240.9375 814900.1875 923338.1875 601417.125 402489.7188 298648.9688 1112780.875 907950.875 1037512.938 993407.5 704545.5625 390931.875 586769.375 352652.4063 976999.25 643172 520568.25 750354.5 632617.9375 360670.9375 530370.5 302306.0313 1088059.625 1032260.375 903404.875 1169413.375 879139.75 326151.4063 551378.8125 299865.2188 642213.9375 666724 348866.4063 320892.4375 897770.6875 1039537.688 308736.0938 303386.1875 818067.5 548991 590222.0625 532653.25 1035260.063 866684.625 866029.125 472047.75 Ala-Met-Asp-Tyr 5363883 6358401 5307628 5484257.5 3684582 4323593.5 4948737 6110195 6478792.5 5090286.5 5668999 4480275.5 4000917.25 5013190.5 5936119.5 4914220 5521766 6399321.5 3887088 3938907.5 4618477 5417603.5 5315270.5 5351412.5 4863380.5 5819393 3945183.5 4397381.5 5330229.5 6059837 5411542.5 3648637.25 6784632 6412098 5528988 5589414.5 5465159 5489426 4834537 4262280.5 4745949.5 6379892.5 5415763.5 3952779.75 5797294 5889992.5 4814630.5 4549348 3872201.25 4603981 5376918.5 6143320 6372658.5 5756941.5 4304422.5 4619377 5573224 6004338.5 5556127.5 5563338.5 5831896 5128831 3884856.5 4863465.5 6270483 6489843 5380638.5 6068454.5 4408327 4539010 5841918 5697957 4393386 4368495.5 4759269 5974695 5561734.5 3994867.75 6143723.5 5538358.5 3800300.25 6093430.5 5371748 4658167.5 5270145 4487210.5 5021541.5 6368893.5 5217674.5 3462567.5 4084941.25 5069990 6625938.5 5738110 5848671 5543186.5 4517171 4870921 5764061.5 4995584.5 4648647.5 4685297 4150090.75 4589092.5 4349734 5299716.5 5187001.5 5882071 5904096 4473192.5 3960459.25 4592026 5266447.5 6309191 4750517 5659835 4889002 5001676.5 6356858.5 4580046.5 4909493.5 5751397.5 5752315 5325579.5 3873221.5 5326230.5 4917725 3989892.5 4973657 4775355 5315281.5 5150599.5 4043930.25 4505201 5511397 5773947.5 5436121 5265327 4442290 4353550 5263684 6394705.5 5680165.5 6005253 5658143 5303623 3985971 3929291.25 4967458 4455880.5 5669890 5889455.5 5436989 4546651 4352634 3860894.25 3752798 6068596.5 5893674 4832254 4052112.5 4925133.5 5628314.5 5102721.5 4823500.5 4676532.5 7037719 6633978.5 4839217.5 4194402.5 5511425 5880021 5876957 4334917.5 5815363 PE(P-36:2) 872604.125 819172.3125 672318 595645.25 647858.1875 734623.1875 598068.75 759734.0625 619025.75 654734.3125 481582.25 564990.8125 661116.3125 451294.0938 470503.5625 1161549 715227.375 694166.9375 617993.0625 435964.125 561532.6875 648478.5 758106.375 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3535811.25 4015301.75 6200213 5145119 4562616.5 5315268 4861449.5 3748013.25 3755665.5 3775430 2796782.5 3179627.5 7241053 5438187 4980292 4979404.5 4862001 4468997.5 4774786 3344121.75 5940552.5 3903146.75 3985260.25 4148297 4129412.25 2980869.75 4192686.25 3581549.75 5835925.5 5169090.5 4761083.5 5788181.5 4353411 4577925.5 4534863.5 3628020 3654417.25 3672927.5 3111132.25 3599520.25 5562917.5 5105279.5 4808503 3782259 5671776 3613979.5 4190963 4142189.25 7120641 5325500 4481314 4190389 O-Propanoylcarnitine 2953758.75 1153027.375 2634411 2104028 2408344.75 2139398.25 3481894.75 7220314 2484540.5 8127106 5329521.5 4988181.5 6010285 1903356.625 4872746.5 2990305.5 2301613.5 2235860 2386689.5 2899386 1226933.25 3203400.75 6511108 2777016.25 7431609 5646112 5037331.5 7153047.5 6181260 1023703.313 1999155.25 2557447.5 3640416.5 2618137.25 5502464 6499984 6196733 2643187.25 2415797.25 2639337.75 1633886.375 5746601 6542910 4331956.5 2406845.5 1372086.125 2247106.25 1476850.625 2664050.25 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1414031.125 2854139.75 6341067 2741514.5 5271769 3107852.75 4469757 6297275 2202304 5377757.5 1224646.875 1330447.375 2667068.5 2708850 2610817 3060747.5 6037148 4829960 3250248.5 2104268.25 2319732.25 1347350.75 5533571 6354802.5 4864725 2353331.75 Heptadecanoylcarnitine 2022928.125 666409.375 1300758.75 972444.6875 1140093 1445613.375 1408800.125 1543436.125 909288.8125 2310478 1464050.875 1647726 2925908.5 1173043.25 1594943.5 1458565.25 1207966 880138.875 1083244.125 1350675.375 1366082.375 1812616.625 430285.0938 1102842 1337278.125 1776392.75 1581059.375 1905217.75 1645352.5 565523.1875 935257.875 949363.5625 1319947.75 1011692.563 1590466.75 1789892 2019166.125 1872240.5 900756.375 933448.25 1041919.188 1052467.625 1891358.625 1417336.875 1357909.375 618202 1075895.875 570563.5 987599 1142796.75 1200054.75 1701682.375 1224203.125 1232746.625 1225625.875 1798822.75 1060946.75 1407536.375 2154987.75 513626.2188 1218201.75 526377.75 1004921.188 1463585.25 2016308.375 1171450.25 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2580612.25 1327038.875 1977646.75 687559.125 740093.5 1001587.188 1744675.75 1277379.625 1447239.875 2499410.25 1610051.125 1556761.125 1054122.125 835944.5625 1175433.375 1772174.875 1565335.5 1598412.875 1122094 6-Acetamido-2-oxohexanoate 89218.14063 286239.9375 298185.4375 669162.5625 291127.4375 496076.7188 215781.3438 175108.0625 345644.8438 391356.2813 531567.1875 166957.4688 544089.9375 186294.5469 322312.9375 159483.6406 347755.3125 501446.375 299532.1875 615858.8125 254156.2031 224574.9375 104019.4531 306917.375 235998.9688 608391.6875 252062.9219 604300.125 367070.5 471295.4063 321392.4375 506057.4688 279761.8125 463204.75 436251.4375 521701 305336.9063 88749.76563 220353.2344 315611.5313 348122.125 130994.3125 229495.5313 381747.75 84150.98438 326143.4375 261036.3125 300675.4688 189001.8438 267787.125 303460 100756.3047 290620.8125 222664.3125 356904.375 401174.0625 341802.125 188223.5313 178028.6563 313856.625 133128.5313 263392.7813 285533.6875 297596.6875 348746.0938 599103.75 343122.375 796123.25 381770.1563 495401.5 271077.7188 258205.3438 241336.3594 347578.375 275174.2188 435545.8438 468808.9063 286564.5313 295959.375 254451.7188 234902.5 47149.9375 221300.5 255642.1875 271575.4688 141726.7188 506351.0625 321383.25 632156.9375 249954.7813 314767.6875 335370.625 364883.5313 194835.3281 410923.9063 189378 167965.0156 410287.2813 286318.4063 105501.5469 488524.25 286642.8438 401077.75 278397 415163.6875 326768.1563 200851.6563 368325.7813 272538.5625 314639.5625 424300.5938 397161.9688 326633.75 354368.6563 306496.6875 654177.5625 373310.9375 359358.6563 439657.8438 223535.125 398739.25 292561.2813 93461.70313 366390.9375 242710.3438 122790.7813 193784.7813 308855.5938 348015.5625 92165.0625 301169.7188 274981.5938 194514.4688 428655.5 495165.5313 142018.2188 525345.3125 389182.9375 314386.25 296393.75 429598.4688 389180.5938 428722.8438 115512.7188 411086.1875 261370.8438 497920.2813 254812.6719 428544.9375 385326.7813 442109.4375 143735.625 495985.4375 245415.0938 405382.0625 266230.875 492278.25 289513.3125 207813.5781 293181.1563 384596.1563 487008.5313 410467.625 487085.7188 254350.1406 428984.125 310133.5313 141098.7344 239892.4063 215101.6094 258842.2969 159599.7656 281257.3125 263641.0313 409602.4375 Asp-Thr-Cys-Cys 165888.2188 75486.16406 134421.5313 95311.27344 108457.7813 97966.0625 100003.5547 87988.54688 81175.99219 90901.90625 71498.14063 65293.29297 49110.91797 51016.39063 41990.89453 134511.8438 142586.7188 123553.3047 127204.125 99385.64063 82552.49219 88252.82813 107904.3047 92604.92188 128503.875 91300.0625 78362.625 65839.28906 40161.35156 85396.72656 107943.8125 93315.23438 84820.75781 66829.10938 82130.54688 74091.65625 41442.02734 96434.24219 103158.5234 117140.375 80716.34375 111582.6172 90547.92969 70135.01563 114391.5938 93754.29688 94828.99219 94657.11719 165340.3125 82421.05469 113788.5313 95305.10156 62541.85156 75736.39063 61757.95703 45512.86328 41878.62891 31535.64063 135746.75 100580.8047 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96387.875 140714.25 100310.3125 78763.17969 86460.53906 70171.0625 55374.38281 77090.57813 66112.76563 65351.26563 65037.14063 63157.05859 47316.80078 109502.8047 157651.1719 109717.7578 95502.59375 81046.48438 72746.17188 55177.40234 53466.91797 114787.0078 144285.1875 135217.2969 75422.41406 84703.70313 86977.125 90483.25 38960.08594 dATP 333436 338670.75 409526.75 570466.0625 489237.25 321339.8438 419744.0938 183114.1406 276990.8125 257524.6563 381447.75 221184.5156 145704.9531 211455.5 131548.7188 337832.9688 446693.75 580983.1875 501435.6563 466890.8125 336662.2188 291838.7188 167578.7188 284337.75 254199.6719 375391.9375 183748.6406 175943.7031 134635.9688 356688.4063 633195.625 497460.9063 389811.0625 276483.3438 428288.1563 188116.7813 130030.4766 315516.5625 470365.5 522633.25 444886.3125 178146.7813 193528.0781 174487.4531 298332.3438 370470.1563 417843.7188 601863 497823.2813 420848.8438 341171.625 206131.3438 322231.0313 245419.6094 226410.9063 155605.4063 244895.8125 87377.875 330696.1563 369507.2188 459482.5 594409.8125 468653.0625 383938.3125 325468.1875 287944.5 210620.7969 418106.4688 188703.1563 207747.7656 104264.2734 397791.25 663303.625 490450 287353.4688 337876.9688 454735.875 181996.8438 117328.1172 481924.0313 491356.125 193682.8281 213398.1406 192758.6406 278126.2188 270706.4063 349337.1875 432022.875 517720 448367.9688 404340.75 443756.3125 356046.3438 212408.7031 289792.0625 227643.7344 194387.5469 174594.5313 143617 409612.1563 410172.9688 536973.6875 627163.9375 594103.4375 494477.9688 518611.6563 183018.9844 296219.375 201846.4219 393317.5313 288027 197381.5469 218884.0781 111961.3828 370447.125 584350.4375 506736.4063 437132.0938 278112.3438 374280 151318.1875 140153.7813 354437.4063 484125.4375 516677.5 210530.625 219564.3438 211936.75 188984.2813 346514.2813 327273.4688 460720.0313 619061.375 491027.4688 472425.5 277715.25 298549.5938 206008.3594 406676.125 184464.4219 160518.2031 202988.3125 162353 627491.5625 509873.7813 616526.5625 731643 694876.9375 784572.25 563304.1875 722142.9375 246540.2969 288078.5 220373.1719 372932.6563 228818.6875 205474.7969 195340.3125 149909.875 505362.0313 722294.875 751985.4375 688924.5625 290891.5938 440170.0938 170544.2656 133999.9375 484135.625 599153.875 921414.125 566146 263662.25 243840.2969 228060.6719 179456.1094 [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 788139.8125 631542.25 615177.5 715900.875 588688.5625 664380.8125 524254.9375 636319.5 842431.125 1435177.25 1253805.75 854786.375 992918.625 565372.5625 451579.2188 727487.75 683789.875 800687 559909.25 577586.8125 734450 570364.125 599297.0625 881180.625 1096837.625 1408854.25 773677.125 769666.0625 536029.6875 559447.6875 746869.3125 587482.9375 675105.375 647644.5625 1415840.25 870232.6875 574830.625 687100.6875 573469.25 508251.6563 594124.0625 678039.1875 846909.75 729411.125 529772.0625 722472.875 609126.5625 564476.25 689311.5 525103 637764.8125 667523.0625 689936.875 950055.4375 626774.5625 618138.9375 541650.0625 488852.125 712132 594783.25 760974.1875 705549.25 590504.3125 706195.9375 727751.25 870093.8125 956323.0625 1186574.375 772008.5625 879768.625 493988.375 600694.25 504670.1563 424978.4063 746320.25 762256 1625296.25 541935.8125 506882.4688 502263 428344.6875 512951.125 857472.625 519198.1563 549773 752503.4375 605468 712557.9375 890908.125 510211.9063 486201.1563 546798.125 550618.25 743623.75 845686.875 875542.375 618352.8125 977767.8125 509362.1875 769016.0625 822308.5625 616136.0625 774958.25 634935.5 504163.7813 568196.125 1140731.125 791660.25 1366281.625 836207.5 946125.5625 827545.3125 643091.9375 848509.125 707325.9375 819181.6875 521910.8125 466349.9688 865454.75 811030.8125 885524.875 697221.4375 696632.3125 597846.25 586544.3125 953557.3125 787771.5625 839804.6875 673027.0625 913484.625 803548.8125 645994.125 540105.75 494012.4688 540821.5 874750.0625 914595.5 879823.5 1163843.75 697341.8125 712983.0625 701651.6875 514297.1563 932568.5 764262.375 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121964.1094 127002.5938 135952.5781 73589.02344 125249.5078 68297.36719 0 0 0 0 0 0 0 0 97947.54688 144711.7656 126911.6797 78586.33594 0 0 0 0 114748.4453 137603.1719 56304.92188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130518.1016 121655.1484 113591.75 107872.6484 83109.92188 140812.8125 62206.75 103629.625 0 0 0 0 0 0 0 0 56261.51172 98694.84375 81605.82813 59471.80469 0 0 0 0 67968.8125 93288.25781 62892.16016 34504.39453 0 0 0 0 O-Acetyl-L-homoserine 340594.75 338359.9375 216408.4219 327241.2188 315099.375 317633.5 166173.3906 255305.4531 454822.6563 309057.7188 312189.0313 329714.4688 384779.9688 239448.0781 270981.3125 241185.2031 253318.3281 372335.125 318245.6875 467808.7813 279721.4688 152688.6719 246099.6875 550254.75 404337.375 532032.125 392415.8125 492995.375 215429.2656 392084.1875 408369.9063 323523.0938 166082.7969 469273.2813 726041.25 503654.5625 281649.9688 179501.625 284533.9375 311166.6563 251812.6875 151806.4219 242670.4688 463172.8438 396355.3125 550104.375 193365.5 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50313.15234 230704.0313 24630.19141 33822.03516 24248.62109 80428.50781 29648.39063 32977.19141 55229.94141 81709.03125 35020.03125 27963.53711 Glu-Gln 105853.8047 87581.21875 107596.2188 109102.6016 66634.46875 92761.78906 46282.03125 0 0 0 0 0 0 0 0 115629.7969 119104.0547 134914.375 73684.75 122158.1563 75543.14844 64785.23047 0 0 0 0 0 0 0 108828.2188 183807.3438 99757.79688 107092.9922 0 0 0 0 113020.375 119011.8516 82743.45313 72357.83594 0 0 0 95869.07813 84037.45313 140329 120743.0078 96000.96875 102325.0547 92834.10938 55767.74609 0 0 0 0 0 0 111969.3438 113746.7734 92220.84375 96572.86719 110831.0078 85194.24219 84508.42969 0 0 0 0 0 0 104398.7266 116061.9297 103040.0938 62803.32031 0 0 0 0 136085.1719 85184.36719 0 0 0 0 63093.52344 72805.64844 116877.9297 103136.6172 91099.19531 50263.35547 68097.85938 51036.14063 0 0 0 0 0 0 127279.4922 90029.0625 119219.4688 135252.5625 138614.7813 92232.52344 107825.6875 0 0 0 0 0 0 0 0 98143.03125 132442.1094 123001.0078 95381.71875 0 0 0 0 119569.0938 126192.5078 102022.3438 0 0 0 0 71071.17188 48248.61719 78346.90625 77620.51563 58814.26953 47209.37891 0 0 0 0 0 0 0 0 160416.5469 161745.4375 143648.6719 155547.7188 118716.1016 169812.3438 96662.625 122677.3672 0 0 0 0 0 41006.88672 0 0 106923.4063 88219.74219 106046.7031 103678.1719 0 0 0 0 160433.8281 98139.5625 126363.9219 102430.8672 0 0 0 0 1(2H)-Phthalazinone 324545.8438 1039709.063 1354277.875 1231127.375 756819.9375 820690.875 722988.0625 549881.9375 971125.8125 2002049.375 1127693.125 720951.3125 1436048.375 570766.5625 651713.625 386951.2188 1146488 1103731.125 781702.75 2263695.5 896916.5625 663819.6875 300348.25 1199664.375 1210428.125 1451662.75 725380.3125 1124659.875 790266.9375 1227740.125 1150742 1146600.5 662425.75 1053431.875 1466711.5 1042079.875 532927.125 431930.3438 704683.3125 747142.125 745686.75 388868.0938 1074438.75 734882.1875 393705.1563 859461.9375 793729.875 637301.75 762234.5625 840695.25 749997.3125 549119.5625 709666.9375 967882.3125 690052.8125 898264.375 684195.6875 480881.375 417323.375 1334835 1023416 735795.4375 800786.375 698273.625 560877 1127195.5 1768079.875 1179448.125 834504.5625 939933.8125 600679.25 731896.3125 596591.25 813071 694812.875 946260.5625 1442399.125 765834.5 478232.4375 1187732.75 927495.3125 430639.9688 847256.6875 875252.6875 905174.375 419805.375 929694.6875 941286.9375 1533309.25 832561.1875 1105540.75 781048.8125 751029.125 224734.5313 878540.125 1068005.25 872598.8125 1090900.25 816305.8125 512192.5313 1070087.75 1226641.875 700500.1875 990949.375 1122766.5 731212.75 358017.3438 1316732 819033.625 992273.125 712692.3125 893015.3125 597980.6875 723460.25 777376.1875 1199154.5 1149275.875 709375.1875 1100184.125 832780.1875 904408.125 580201.6875 368446.6563 990084.125 618287.3125 464233 892897.125 808991.9375 804555.125 437204.4063 969465.875 1119025.375 731272.0625 967143.125 804728.5625 427873.1875 995050.0625 1285961 1078443.375 563730.8125 919540.3125 701694.8125 848389.5625 273155.0625 881286.8125 1426151.75 992772.25 786461.4375 834605.5625 748902.5625 698710.625 384175.0938 1409526.5 898148.5 853712.8125 1301225.875 968149.9375 608643.0625 1059145.25 1060484.375 978769.5625 930466.75 796981.9375 1244796.75 874599.3125 1220174.875 727356.75 324727.625 968925.75 603300.125 629109.4375 447366.7813 970858.4375 949102.8125 882398.3125 Nicotinamide 4371575.5 2020710.625 7298366 2548720.5 2744348.5 2658986 1325628.625 4486848 1142298 3583404.5 4640092.5 1226584.625 4677563 1340846 1830046.125 7226637.5 2435643.25 3626974.75 3052016.5 6369244.5 2350176.25 1628247.5 2230020.75 2617819 2375702.5 5191259 1843712.875 4549110 3846055 2452030.75 2837874.5 2915646.5 1635483.625 1858311 3868289.5 2798027.75 2379906.5 3109788.75 1902644.875 3421290.25 1707945.25 2774781.75 1978107.875 4469350.5 16100000 2930166.5 2160309.75 1433275.625 1683652.125 2772169 1591062 12800000 1732040 1528503.375 2826420.25 3224578.25 1397600.25 1057656 8958176 2390922 2246802.75 1567321.5 3405308 1409087.625 2258172.25 3684773.75 3492605.75 5265344 2961212 8052109.5 1933171.625 2630007.25 2125825.5 2681890.25 2199537.75 2228058.75 4229758 3415408 1284708.875 2557592 2396156.25 4489789 1857699.875 1951337.125 1325084.875 3299890.25 2102387.75 2237039.25 4376195 2066932.375 2622618.75 2020543.5 2489445.5 2488114 1615834.375 1605649 2359443 2905370.25 1558433.25 3101961.5 3371617 2609996.75 2028998 2874988 3381193.75 2104408.25 3790971 3029898.25 4087319.25 1693030 3904952.5 4027527.75 2108524.25 2875072.25 2282563.75 3254275.25 3805017.5 1926797.25 1794957.25 1645890.5 2890861 2235393.5 3723397.25 3240002 2096821.125 2637745 2942363.25 2779530.75 1497031.75 2294134.25 1815527.625 3767495.5 2721563.5 3128302.25 2113344.5 2912807.25 1503601.25 2005803.75 1675569.5 2282893.25 3601346.75 1682213 2126143.5 4681590.5 2517680 2797003 2392502.25 2128435 3973635.25 1748332.5 2219036.5 4249209 3323349 4985951 3614813.5 4257818.5 6107454 1508770.75 1655010.875 2252348.75 2623264 4326112.5 1914050.25 5980091 2267406.75 3678813.25 1840036.625 4428059.5 1885992.625 3142089.5 1609268.375 3765157.25 3332986 2971259.25 1491802.75 Thr-Ala-Pro 143740.3906 104643.7969 106257.8047 135012.3438 64333.89844 165950.3906 30129.57422 0 0 0 0 0 0 0 0 162881.375 159110.7813 182692.0156 64939.39063 201265.9844 66184.61719 39474.07422 0 0 0 0 0 0 0 128878.1016 248574.3281 303030.6875 40501.33594 0 0 0 0 224036 149935.2188 86898.08594 106667.2734 0 0 0 128024.4922 168332.5938 135705.9063 163573.4531 113562.0859 200063 161299.5 0 0 0 0 0 0 0 144822.5 162658.2969 140043.4844 177382.5469 223919.2031 121586.6328 85735.26563 0 0 0 0 0 0 188843.7344 140379.1875 238435.1406 122337.5938 0 0 0 0 146356.2188 97354.875 0 0 0 0 0 0 31699.25391 46423.73047 0 25073.76172 0 0 0 0 0 0 0 0 193761.4375 174365.9531 223386.125 182673 165064.7969 203441.8438 132426.7031 0 0 0 0 0 0 0 0 112490.9688 167817.8438 140007.5781 93202.77344 0 0 0 0 105140.4453 158751.8594 120252.4141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207026.0313 181450.25 179470.875 219404.8281 158562.625 203634.625 105612.625 135376.2188 0 0 0 0 0 0 0 0 52112.29297 110106.1563 142052.4531 117316.0391 0 0 0 0 99118.91406 131393.0625 97842.66406 62000.33594 0 0 0 0 Ile-Ser 133476.3594 119739.5156 95547.64844 175107.25 55589.62891 162466.2344 30075.09961 0 0 0 0 0 0 0 0 137997.3594 149094.375 279266.0313 65646.08594 155549.6719 72020.74219 46947.97656 0 0 0 0 0 0 0 223122.7656 365234.5625 305641.3438 86499.42188 0 0 0 0 192400.0156 224292.2344 84929.57813 147259.7813 0 0 0 123005.625 133721.6719 98165.44531 166622.2188 49216.44141 179484.2656 62313.14844 0 0 0 0 0 0 0 161669.4688 121271.7734 121175.9141 168961.9688 166370.8906 124629.1406 58206.875 0 0 0 0 0 0 159524.2969 175007.2969 165679.5 64986.75 0 0 6122.650879 0 102480.9844 59261.90234 0 0 0 0 16539.27344 35770.19531 19031.21289 52043.73047 13887.39355 24628.80078 32089.20508 28710.96289 0 0 0 0 0 0 172624.1406 169088.5625 226842.8438 207569.5156 58564.26563 206751.6719 107645.6484 0 0 0 0 0 0 0 0 110831.8672 311383.5 137208.4063 76887.95313 11928.27441 0 0 0 110554.8828 145848.5781 97662.39063 0 0 0 0 0 0 0 9653.473633 7641.376953 0 0 0 0 0 0 0 0 0 137491.6563 153334.6719 165603.9375 217837.0625 116548.0313 155650.25 106985.2578 114638.7031 0 0 0 0 0 0 0 0 84331.00781 182750.2344 105058.1641 90639.89844 0 0 0 0 74927.92969 115128.625 109060.3828 94037.71094 0 0 0 23818.63086 L-a-glutamyl-L-Lysine 115729.4844 127450.7734 93494.63281 148798 129979.0078 113409.125 85339.5 82322.85938 54201.92188 74443.82813 66948.44531 44690.70703 41006.32813 31185.55469 42176.64844 149604.3281 147796.5625 185807.4063 124041.0469 155666.0156 100563.0469 93679.77344 63579.94922 53268.70703 83023.78125 63102.13672 63351.46094 45652.89844 41788.46094 137250.8281 242082.4688 175333.1094 113045.5391 50183.93359 52509.11719 48902.04688 53782.94141 145558.125 122449.7578 120402.0703 111482.6328 68695.38281 48407.27734 58685.65625 119182.4453 168661.7188 123451.5625 152155.6719 137939.6875 159522.0938 110715.5078 68841.66406 53185.39844 55346.59766 65753.79688 50295.52734 34316.62109 38307.30078 149311.0156 159099.6563 129078.0469 141936.3281 135203.2656 101173.625 94474.60156 56556.06641 81786.77344 70784.27344 48312.80078 50904.78125 40435.25781 212575.0781 130790.0156 137753.5156 93013.59375 52416.26172 73608.52344 56330.85156 40521.15625 122145.125 116733.7266 104935.1484 60559.12891 51769.54297 37056.24219 100621.4609 83994.39063 79974.22656 99594.9375 79198.8125 65381.33594 58705.55078 90934.77344 62414.42969 44845.31641 69111.53125 49336.15234 47992.49609 44173.96094 215479.3281 179024.0156 215980.7031 204065.8281 163404.2656 206591.5625 133639.9219 59207.14844 54729.1875 50585.40234 56139.85938 53639.41406 59955.76953 35221.99609 44302.42188 120755.5234 201513.2188 129956.1563 118831.875 59989.29297 67298.13281 53936.58594 37539.76172 104079.7578 136732.6094 124838.8594 66723.85156 60729.64453 50569.98828 41766.11328 95421.39844 75966.71875 88046.46875 62199.80469 73064.83594 62986.5625 58502.64844 53353.23438 59206.95703 66314.78125 49493.25781 51769.48438 43971.96094 34197.58594 178427.8281 202083.3125 204853.1563 229875.8594 178559.6875 153577.2188 156358.3125 147058.0781 53815.94922 50102.90625 56400.64844 58871.09375 51791.01953 49791.97266 32283.64063 43590.04688 82026.82031 118451.1094 104847.4766 98083.71875 47508.3125 64434.54688 41750.30469 34452.20703 97974.07031 132395.3125 110754.3203 85927.78906 76975.90625 81242.65625 50974.77344 38430.11328 Trp-Cys-Gly 185316.1563 93326.39844 132875.2188 63086.64453 156997.8281 127495.6719 65421.17188 140931.3438 108474.8828 162545.1719 45732.45703 140484.0938 210951.0156 48211.85156 93575.51563 192821.3125 144786.8125 95823.96875 160678.7656 205753.7969 98162.42969 73163.59375 107855.4297 107550.7344 160109.3906 103391.0625 202301.8906 161564.1563 86225.17969 81584.96875 82220.16406 164986.8594 67491.07813 81574.17969 121193.1484 268648.3125 91914.22656 181379.9063 126645.3047 158746.25 75040.95313 118956.0625 160118.6875 167463.0469 178543.3906 74014.52344 124353.1406 27964.44531 181943.1719 120257.6875 47619.73047 188083.8125 70163.28125 91903.75 188709.6406 163900.3281 41168.12109 50784.19141 202938.0469 78226.60938 130636.8047 35210.90625 127178.0078 60390.89844 47674.75781 120193.7578 115324.2266 58749.85547 124573.6563 216561.6563 52036.17969 97052.60156 24263.59961 125920.0781 67215.82031 91677.98438 60119.89844 164484.625 65279.125 95868.22656 188068.4844 182852.2813 86575.75781 148088.6875 53723.8125 153398.75 86408.82031 129628.4609 78638.65625 145039.2188 128349.1641 89753.66406 93626.54688 114195.3672 80937.09375 138357.5313 136624.1094 192203.7031 89023.83594 197772.2344 84518.32813 130098.125 90003.16406 168286.0469 115706.1875 82941.42188 164859.7188 147022.8125 169807.9219 50321.07031 196141 182613.8906 77415.82813 135630.5156 82647.08594 100060.8359 107382.6328 87785.625 99559.39063 76405.28906 182790.4219 114236.8516 139792.9063 118998.1406 159803.4531 128210.8125 173413.7344 119763.6953 77379.41406 96220.15625 95947.60938 160595.625 202187 124449.5625 74157.60156 130936.0547 83390.70313 148895.7031 43645.57422 159406.2344 154608.4219 68439.61719 88343.75 121843.2969 129967.7031 157313.4531 63929.88672 165311.2656 136067.7656 97450.76563 91399.52344 137222.2344 121664.7031 115521.9688 80149.73438 210596.5 156767.4688 98446.50781 131033.0547 72775.53906 65133.55078 103340.4297 71305.53125 98745.02344 57884.59766 162133.6406 122166.2344 136344.4219 126775.4219 188106.3281 90734.84375 123853.0234 194323.0781 208354.6563 48920.36719 Trp-Asn 87954.21094 152878.7344 118363.25 297149.6875 46306.66016 234085.0469 49624.26563 0 0 0 0 0 0 0 0 109136.3984 238453.2031 366476.9375 95955.125 206582.5 66106.07031 80032.55469 0 0 0 0 0 0 0 262765.5938 458816.625 399744.3125 99712.38281 0 0 0 0 206719.6719 263599.5 86856.375 156818.9063 0 0 0 85179.8125 145968.1563 157377.4531 278111.4375 75796.60156 237330.9219 109429.7031 0 0 0 0 0 0 0 88301.02344 143716.0469 167209.4844 226559.8594 205684.4688 133466.8438 77756.13281 0 0 0 0 0 0 142356.2813 243874.7813 291974.125 59369.42188 0 0 0 0 173944.8125 96524.71094 0 0 0 0 0 0 0 44504.33984 0 0 0 0 0 0 0 0 0 0 195955.8438 200012 275991.4063 228762.0938 193144.5 270194.4063 154817.625 0 0 0 0 0 0 0 0 118005.9688 267952.1563 210020.4063 139205.4063 0 0 0 0 100227.9844 154279.3438 93795.67188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145147.4219 292422.6875 271662.25 195269.8906 190165.1406 253803.25 155168.8125 184107.7031 0 0 0 0 0 0 0 0 125773.6328 151920 153698.2656 160158.8438 0 0 0 0 135224.3594 151569.6563 125446.6328 80907.82031 0 0 0 0 (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1- naphthol 679596.5 625535.0625 678887.75 634853.5 776196.5625 454039.4688 148236.2969 661403.8125 697335 775615.3125 620814.1875 549765.0625 516823.5625 584876.9375 146662.6563 778755.25 885546.5625 713555.1875 568993.75 426539.7813 982564.5 357259.2188 640024.8125 1021505.563 1104554.875 1230521.25 565935.25 433816.7813 178509.5156 739189.0625 777065.375 593793.3125 299198.4688 532246.25 849386.125 434196.9688 198774.2188 572359.625 655827.8125 575519.375 731859.375 765876.5 718166.625 530540.9375 477376.6563 658807.0625 722087.25 425169.0625 671950.25 353473.625 144655.8906 636604.125 848748.75 1092046.625 638606.4375 547962.6875 891237.6875 292474.3438 669939.8125 974631.625 1096125 452263.8438 626009 733996.0625 173652.3594 742564.625 765190.1875 742524.9375 637568.125 619565.3125 137824.1094 741732.3125 579296.1875 595723.75 209144.8438 714641.125 794822.4375 518802.0313 295784.6875 813789.5 773377 471083.625 788515.9375 540925.1875 560033.875 542596.625 704081.4375 941863.75 545099.8125 734561.3125 147683.9688 895088.4375 163862.2813 696713.3125 1050652.125 863533.1875 679871.5 520526.5938 145250.5 947703.5625 941573.375 759219.5 794264.0625 560222.75 588860.25 161465.375 801565.25 1044067.625 870487.8125 868122.6875 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136165.7344 175603.0625 18419.98242 15968.87988 0 0 231730.2813 194296.5156 143865.4688 192692.8125 20385.03125 0 286919.0938 156635.8125 145405.1406 219834.4844 24922.72266 19309.16992 17843.24609 0 12303.15332 11232.4873 42212.69922 0 351859 234401.4219 193978.5938 155792.3906 151236.5938 152400.3906 38646.25781 13546.70703 16713.64258 0 13992.66992 0 15832.01563 329327.5625 218373.9063 168697.6875 181248.7031 171401.0469 136060.8594 220114.1719 167483.4219 14110.4873 0 17951.01563 15049.45117 265349.0313 236711.0938 146958.5156 192835.5156 31218.42773 20472.72266 22531.51563 315197.875 172985.6875 150905.25 222253.0938 24349.30078 16344 16162.31738 14106.20215 13145.62109 11018.71387 386631.25 230550.375 206148.6719 247913.6719 148690.8438 148690.4063 222662.0625 167525.1563 25233.82422 14046.2002 18736.82617 0 13460.19531 18396.87891 18697.21875 0 334728.5938 241644.4688 204680.5156 194364.2344 163257.2188 180651.0156 232880.4063 158333.7969 21233.83008 17417.80664 12776.74805 15278.24023 250464.9531 164964.5938 185887.3125 155315.6563 30875.87695 17600.91797 16241.99316 23138.56055 356265.9063 244853.375 214517.2188 213963.7813 Ile-Ala 283823.7188 241574.7969 428389.2188 755974.4375 193707.5781 675564.375 83556.9375 0 0 0 0 0 0 0 0 713424.8125 655043.625 1204286.625 282656.375 1120851.5 205228.3281 190274.625 0 0 0 0 0 0 0 453275.7188 1183493.125 1031635.063 364267.0625 0 0 0 0 562886.1875 458804.4688 291529.75 548473.625 0 0 0 300298.0313 311139.2188 315607.0938 542806.625 77182.14063 418941.25 261711.7344 0 0 0 0 0 0 0 455083.125 198547.9688 238430.5469 733188.3125 551356.75 362812.9063 308021.4688 0 0 0 0 0 0 228405.4219 788311.8125 454965.5313 294562 0 0 0 0 276285.9375 124341.0859 0 0 0 0 0 0 0 221346.2031 0 0 0 0 0 0 0 0 0 0 500980.8125 342272.125 851797.5625 1022467.563 567041.375 803473.75 590249.75 0 0 0 0 0 0 0 0 193393.25 1094830 688845.25 537321.4375 0 0 0 0 351206.25 650894.5625 202024.375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368558.4688 373166.8438 688271.8125 795530.375 344992 591387.4375 574511.375 720591.1875 0 0 0 0 0 0 0 0 133835.125 403865.5313 397117.375 483318.0625 0 0 0 0 197221.5625 311005.2188 316448.5 162586.7344 0 0 0 0 Indole-3-acetamide 664972.125 337086.5938 297006.0625 325846.375 183668.1406 567539 104936.7344 406997.6563 681252.5625 316353.0313 329177.625 200120.2188 780500.375 508825.2188 239360.1719 470128.2188 417746.4375 620940.4375 246095.6875 1656501.75 546897 367028.5938 458762.0625 901381.9375 243363.6563 896086 369727.625 454745.125 329296.5313 516494.0938 582842.75 691920.375 322538.25 544628.375 812913.6875 643992.5 240239.9063 326694.3125 216062.2188 312407.5313 404241.125 170931.375 198820.375 226037.4063 834504.6875 528223.25 204026.4219 184158.7813 421411.4688 512559.8125 0 847035.375 277172.4688 145846.8281 262634.9688 383117 350236.6563 0 754057.875 793708.875 0 245832.6875 551475.375 292312.0313 0 842699.9375 374327.875 376343.125 369060.4375 682566.6875 0 580198.5625 158701.5938 423129.9688 0 498901.4688 286600.1875 466064.9688 106538.5078 0 431556.0938 664326.0625 57846.59766 343425.5313 488650.8125 316762.3125 512944.9063 183536.0781 630279.875 143631.6719 438610.5625 422369.9688 230097.0156 0 623224.4375 157196.0156 244754.6719 364841.75 345145.4063 406131.1875 414321.625 259552.1719 495219.5313 224120.1875 564194.75 437072.4063 274642.7188 1208909.875 234141.3281 628591.75 167377.6094 367549.4063 762608.3125 532914.875 592977.6875 673475.6875 524980.0625 254376.5156 579004.3125 485957.1563 335781.6563 252155.2188 205496.2031 290115 171502.6563 246372.4219 0 253272.0469 925922.75 0 414293.2813 318988.4063 221957.7813 408887.7188 199075.9375 177522.3438 622581.6875 250084.0625 350643.5313 180870.3125 326555.25 544585.8125 208514.5625 125191.0078 734149.3125 175188.3125 475472.7188 303715.3438 448381.4375 953620.5 232026.8594 204874.0781 1100244 174769.4219 503839.0313 379083.6875 404782.75 695859.4375 443492.625 673614.125 433669.5313 381120.9063 152482.4063 648094.875 372362.5938 373172.7188 345052.6875 162991.3125 275133.1875 239307.5938 501187.625 210569.5 193054.9063 264441.2813 628098.9375 2-Quinolinecarboxylic acid 237399.0938 114061.3594 55242.76172 60711.87109 55773.19531 121335 16581.93555 139768.9688 91910.84375 23021.78906 86020.78125 54870.32031 125170.25 186521.9375 42067.8125 162262.625 83076.14844 78145.5 43054.97656 649818.625 156138.6719 38182.54297 133885.2813 140954.5938 57570.10156 187950.7813 72942.17188 175567.4063 58765.96875 196922.9844 67046.88281 146426.4063 27632.7168 137381.875 110180.6563 253690.3281 63013.77734 162085 42562.95313 54788.23438 71888.76563 42408.51563 47714.07813 42243.57031 278302.375 120095.0156 47119.05859 27652.94336 108091.4766 120157.4375 12061.69336 182612.25 187214.9375 35543.57813 130203.9766 67011.19531 80136.35938 15242.17676 257022.0156 131875.7656 38754.37891 41815.42578 160262.7031 135790.7813 13547.98242 180402.9844 75933.8125 68161.0625 75461.50781 175252.8281 16772.43555 105611.8906 35305.14453 137303.2656 18988.80273 163716.9531 64363.33984 63560.66406 43685.80859 23424.85742 74345.15625 175375.2969 37262.19141 58710.33203 164931.875 56892.10938 117860.7188 53922.33203 65435.34766 78574.49219 92057.35938 60891.86719 42861.83984 35221.17578 152832.4375 50285.27734 44635.72266 89737.99219 52853.72266 98452.35938 156495.5469 63492.42188 85293.67969 54040.07813 108631.6094 93119.64063 63753.57422 146611.7188 48332.33594 143484.3906 38120.89063 58871.46094 132872.3281 73656.98438 153102.5469 117753.5078 124763.8672 31129.98633 144213.0156 94534.46094 71277.34375 80238.97656 51340.21875 70665.4375 45942.03516 47669.99609 49766.36719 46084.32031 262757.3125 25167.52344 183719.0625 65042.50391 97096.41406 78576.00781 19357.88672 41020.95313 166745.25 42817.01563 64460.87109 43597.84375 129730.2734 213895.6094 71270.38281 29852.11133 184898.6563 78537.54688 66601.17969 97690.125 131031.6953 309214.2188 29598.01367 65880.3125 259777.7344 58518.12891 59015.95313 100564.4219 86282.42969 164278.1563 117920.4922 126459.0156 59648.07813 108825.4375 29722.95703 305476.3125 157522.8281 89963.83594 49403.89844 36102.54297 87072.07813 95862.63281 54468.29688 38424.58594 45829.75391 119887.7578 103788.0781 L-Tyrosyl-L-arginine 202801.375 159529.7969 199842.625 260361.5156 0 261117.5938 0 0 0 0 0 0 0 0 0 511321.5625 386857.0938 778150.6875 147880.3125 613864.375 78854.39844 92341.4375 0 0 0 0 0 0 0 404555.4375 642680.5625 459100.0938 122703.5156 0 0 0 0 430475.6875 430771.9375 100685.6172 207805.8594 0 0 0 228439.5156 274639.7813 274285.375 492402.8125 0 304431.0625 91357.44531 0 0 0 0 0 0 0 396792.1875 215274.9375 254876.0781 487874.625 363168.8438 181342.5156 155654.0313 0 0 0 0 0 0 225006.6406 566220.5 364911.5938 78844.40625 0 0 0 0 246254.3438 76205.78906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444027.4063 444040.3438 616708.8125 652132.0625 256044.2188 573108.25 290612.7188 0 0 0 0 0 0 0 0 151942.7031 452882.8125 261446.5781 220216.3906 0 0 0 0 262191.1563 403503.9375 200403.9219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349781.125 368297.7188 412873.9063 438704.4375 221661.7344 467195.9063 208906.5781 371826.625 0 0 0 0 0 0 0 0 221402.0781 251197.0469 294511.75 255632.1875 0 0 0 0 100819.5859 245990.75 184365.875 75285.07813 0 0 0 0 Isoquinoline 0 18884.68359 12343.43164 9052.912109 12732.46582 67218.04688 7648.801758 41509.89453 17850.30078 11449.24805 16245.54883 6119.428223 64051.76953 14918.59277 33715.06641 10973.81543 9655.067383 53412.46094 9156.65625 178352.4688 54442.26172 7388.489258 12258.22949 56988.16406 10256.31152 29045.15234 17008.57031 44926.78516 8378.438477 51213.10938 65556.75781 34523.75781 9876.503906 36974.09766 65590.70313 44418.94141 5564.54248 12873.42578 30275.53906 6372.794922 9594.087891 0 9459.001953 5805.646484 11306.12402 14055.25195 10072.45898 4372.075195 8745.639648 30006.04688 0 82006.64063 28006.55469 11107.06738 8455.652344 15670.19434 8488.005859 5864.358887 0 68798.95313 7074.381348 8527.31543 39539.16406 18673.58789 4161.384766 81174.5 5169.981445 10931.06738 29836.66406 33810.70703 0 62857.52734 6650.947754 16430.45508 5835.179199 59303.80078 11167.97754 54248.00781 3055.888428 6810.473633 35895.09375 70565.39844 6615.972656 33953.6875 41867.01172 0 36716.21875 10556.77539 10724.45605 31162.05664 36708.45703 29687.99414 4680.498047 0 28210.97656 6498.484375 5760.42334 32304.82617 7624.209961 47179.375 32727.19727 12546.39746 20417.23633 42550.65234 52938.55859 3739.007568 0 25535.9375 7965.266602 8116.885254 5336.521484 29414.88867 62240.85938 5510.52832 73311.85938 10948.46973 14947.23535 37467.28516 63486.53516 50534.30469 12097.16895 8059.091309 0 10011.30371 6785.72998 6666.733398 8089.311523 6119.923828 67104.53125 0 23575.07617 8537.493164 7511.364258 33574.70313 10738.70801 0 44538.52734 7697.461914 41908.53906 5078.030273 30521.42383 62046.98047 7177.988281 0 38869.51953 17956.22852 10318.45215 14106.21973 15934.46191 44852.75 5669.675781 7007.966797 80712.25781 8461.195313 42359.73438 35821.25391 8724.492188 30973.97266 16440.07813 15962.06641 47096.44531 49751.70313 4047.793457 69281.60156 32028.65625 11326.88867 39606.14063 7665.36377 10224.85449 29734.65234 34660.94531 31825.00391 10875.94043 7806.433105 29949.14844 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time mass KEGG ID HMDBID Lmid InchiKEY 5,8,13,13a-Tetrahydrocolumbamine 10.86619738 341.1625519 C04118 KDFKJOFJHSVROC-INIZCTEOSA-N Glu-Ala-Glu 15.98694781 347.133038 2-Furoate 11.82057362 112.0160372 C01546 HMDB00617 SMNDYUVBFMFKNZ-UHFFFAOYSA-N Hercynine 12.20351443 197.1163786 C05575 GPPYTCRVKHULJH-QMMMGPOBSA-O 3-deoxy-D-galactose 12.21514739 166.0840134 RUIACMUVCHMOMF-HSUXUTPPSA-N Deoxymannojirimycin 15.69229236 163.0843469 C10141 LXBIFEVIBLOUGU-KVTDHHQDSA-N N-Carbamoyl-L-aspartate 16.5128403 176.043174 C00438 HMDB00828 HLKXYZVTANABHZ-REOHCLBHSA-N ZAPA 13.54606137 146.0148928 C13695 QEYNZJBVNYDZKZ-UPHRSURJSA-N Homostachydrine 9.946982787 157.1101063 C08283 XULZWQRXYTVUTE-ZETCQYMHSA-N 2-Oxoadipate 11.81325703 160.037106 C00322 HMDB00225 LMFA01170121 FGSBNBBHOZHUBO-UHFFFAOYSA-N 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 12.57952902 191.0795065 Sanguinarine 13.15651211 331.0844063 C06162 INVGWHRKADIJHF-UHFFFAOYSA-N Glu-Met-Thr 12.04709703 379.141208 [SP] Sphing-4-enine 4.369922993 299.2824195 C00319 HMDB00252 LMSP01010001 WWUZIQQURGPMPG-KRWOKUGFSA-N Piperidine 14.53513123 85.08916636 C01746 NQRYJNQNLNOLGT-UHFFFAOYSA-N PC(32:0) 4.183117233 733.5616667 NRPOMZRRLOEOKX-KXQOOQHDSA-N 2,3-Dihydro-2,3-dihydroxybenzoate 13.82792372 156.0422362 C04171 INCSWYKICIYAHB-WDSKDSINSA-N Ala-Lys-Asp-Gly 15.99201105 389.1905933 FA oxo(21:0) 3.888025637 340.2977628 LMFA01060135 RNIWLIHFOSDVEB-UHFFFAOYSA-N FAD 11.30638605 785.1570635 C00016 HMDB01248 VWWQXMAJTJZDQX-UYBVJOGSSA-N 2-Amino-2-deoxy-D-gluconate 16.82624778 195.074291 C03752 UFYKDFXCZBTLOO-UHFFFAOYSA-N N6-Acetyl-L-lysine 12.1397867 188.1159098 C02727 HMDB00206 DTERQYGMUDWYAZ-ZETCQYMHSA-N Glycerophosphoglycerol 12.52444082 246.0505724 C03274 LLCSXHMJULHSJN-UHFFFAOYSA-N Met-Asp-His 13.6691183 401.1366067 Lys-Asn-Asp 17.52026785 375.1748652 SM(d35:1) 4.396958785 716.5833208 LMSP03010044 YMQZQHIESOAPQH-JXGHDCMNSA-N Asn-Asn-Gln-Ser 17.7605817 461.1867489 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 3.807539732 368.3443826 LMST03020618 FXKMDILIEQILCA-VDVRBEGSSA-N [PE(O-18:2)] 1-octadecyl-sn-glycero-3-phosphoethanolamine 5.00487495 467.3370831 LMGP02060003 JIJGULMDDZORPH-HSZRJFAPSA-N Acetylcaranine 12.44414678 313.131483 C08513 SEWQEQSXDGJDGG-ZTFGCOKTSA-N PE(32:0) 3.782723947 691.5148479 N2-Acetyl-L-aminoadipate semialdehyde 7.073547548 187.0843755 C12988 CRVYRJLIQHSUOQ-ZETCQYMHSA-N 2-S-Glutathionyl acetate 16.19443587 365.0888599 C14862 WBINJBFJLWYSJZ-BQBZGAKWSA-N 3-Ethylmalate 12.56533951 162.0528122 C01989 JUCRENBZZQKFGK-UHFFFAOYSA-N Ala-Leu-Lys-Asp 13.29468349 445.2534895 Ala-Asp-Asp 16.56375793 319.1016866 Ala-Asn-Pro 16.54631074 300.1435441 Leu-Ala 12.69207162 202.1317955 HSQGMTRYSIHDAC-UHFFFAOYSA-N Pantothenate 8.550945707 219.1105381 C00864 HMDB00210 GHOKWGTUZJEAQD-ZETCQYMHSA-N Asp-Gly-Ser 15.57312623 277.0910656 SM(d36:1) 4.3913157 730.5987808 C00550 HMDB12089 LMSP03010031 XYLWKHKCYHMVMA-RVPJYPCXSA-O Picolinamide 13.91490302 122.0479513 C01950 IBBMAWULFFBRKK-UHFFFAOYSA-N FA oxo(19:0) 3.974060888 312.2662229 LMFA01060128 PEBIXVCZWGYSTN-UHFFFAOYSA-N SM(d34:1) 4.403213782 702.5674399 LMSP03010042 OQCPQFVKIYWGRP-GWQJGLRPSA-N Succinyladenosine 14.31036851 383.107465 HMDB00912 VKGZCEJTCKHMRL-VWJPMABRSA-N 5-6-Dihydrouridine 10.43779594 246.0853358 HMDB00497 ZPTBLXKRQACLCR-XVFCMESISA-N Furfural 17.62865005 96.02126712 C14279 HYBBIBNJHNGZAN-UHFFFAOYSA-N L-Proline 12.707311 115.0633016 C00148 HMDB00162 ONIBWKKTOPOVIA-BYPYZUCNSA-N Phosphocreatine 14.98419007 211.0360357 C02305 HMDB01511 DRBBFCLWYRJSJZ-UHFFFAOYSA-N Quinoline 11.44149674 129.0578658 C06413 SMWDFEZZVXVKRB-UHFFFAOYSA-N gamma-L-Glutamyl-L-cysteine 13.91933365 250.0622418 C00669 HMDB01049 RITKHVBHSGLULN-WHFBIAKZSA-N Ala-Thr-Ala-Asp 17.07633168 376.1591241 N-Glycolyl-D-mannosamine 15.65445792 237.0849329 C03521 KSWRTSFNOKOHBE-BIAPBZAGSA-N 4-Aminobutanal 10.58849705 87.06835838 C00555 HMDB01080 DZQLQEYLEYWJIB-UHFFFAOYSA-N L-beta-aspartyl-L-alanine 15.4921686 204.0745838 HMDB11162 ARSVRKCVNFIICJ-UHFFFAOYSA-N [PI(36:0) 3.825080743 879.5844096 LMGP06010002 BNQXGMKDXNGGJW-ORROODQUSA-N 6-Hydroxyl-1,6-dihydropurine ribonucleoside 14.61654433 270.0962926 C04583 WGRXVKRHIMUTPD-AFPKLJJXSA-N SM(d40:2) 4.364606247 784.646436 LMSP03010071 FOULCGVQZYQEQM-DNXGLLHMSA-N SM(d32:1) 4.428534803 674.536169 LMSP03010035 RPTUKVYGSPDHGQ-PSALXKTOSA-N N-Sulfo-D-glucosamine 16.93362123 259.0365438 C01075 HMDB01481 PRDZVHCOEWJPOB-IVMDWMLBSA-N (2S)-2-Isopropyl-3-oxosuccinate 15.91119186 174.0529464 C04236 HMDB12149 HIIZAGQWABAMRR-BYPYZUCNSA-N Ala-Ala-Ala-Ser 15.99362405 318.1538279 L-beta-aspartyl-L-leucine 12.29845396 246.1215435 HMDB11166 IYJILWQAFPUBHP-UHFFFAOYSA-N Cys-Cys-Pro-Ser 14.9682536 408.1144113 N5-(L-1-Carboxyethyl)-L-ornithine 17.68569405 204.1109413 C04210 DEGCDQUOHKYOQM-WDSKDSINSA-N Ala-Thr-Gln-Pro 16.70107265 415.2066521 Ala-Gly-Tyr 8.1245929 309.1326873 CDP-ribitol 16.39915432 537.0761447 C00789 DPJKHFICSGCNIR-HRENORGGSA-N 2-chloro-3-methyl-maleylacetate 17.31114918 205.9980722 3-Methyl-2-oxobutanoic acid 13.83645636 116.0473009 C00141 HMDB00019 LMFA01020274 QHKABHOOEWYVLI-UHFFFAOYSA-N Hydroxybutyrylcarnitine 11.28447533 247.1419559 HMDB13127 Glu-Asp 16.69126093 262.0801282 N-stearoyl tyrosine 4.599403907 447.3345794 LMFA08020100 YKWCFTGLODSOSB-VWLOTQADSA-N gamma-Glutamyl-beta-cyanoalanine 13.61914759 243.085609 C05711 QUAADUAOVLZBJM-UHFFFAOYSA-N 5,6-Dihydrothymine 14.58825594 128.0585191 C00906 HMDB00079 NBAKTGXDIBVZOO-UHFFFAOYSA-N (S)-2-Aceto-2-hydroxybutanoate 10.98300599 146.0579109 C06006 HMDB06900 LMFA01050383 VUQLHQFKACOHNZ-LURJTMIESA-N 4-Aminobenzoate 11.76703618 137.0476616 C00568 HMDB01392 ALYNCZNDIQEVRV-UHFFFAOYSA-N Ala-Asp-Gly-Tyr 11.4054367 424.159166 Procollagen 5-(D-galactosyloxy)-L-lysine 16.49422466 324.1531077 C05547 HMDB00600 RCPOVANIIKXVTB-YPPRVYOWSA-N L-Arginine 23.57424572 174.1115856 C00062 HMDB00517 ODKSFYDXXFIFQN-BYPYZUCNSA-N Ribitol 12.83398273 152.0684992 C00474 HMDB00508 HEBKCHPVOIAQTA-UHFFFAOYSA-N L-Valine 12.3807767 117.0789661 C00183 HMDB00883 KZSNJWFQEVHDMF-BYPYZUCNSA-N PS(34:0) 3.81518046 763.5357119 WZFUPCSEUKNOBF-AARKOHAPSA-N Asn-Glu-Ile-Pro 12.29378375 471.2329096 L-Alanine 14.59700288 89.04768395 C00041 HMDB00161 QNAYBMKLOCPYGJ-REOHCLBHSA-N Ile-Asn-Pro 9.69912248 342.1898701 Aspartylysine 17.96561217 261.1326725 HMDB04985 QGNYWQOMJSTUQZ-BQBZGAKWSA-N Ergothioneine 14.67272929 229.0883292 C05570 HMDB03045 SSISHJJTAXXQAX-ZETCQYMHSA-O Asp-Asp-Gly 18.13237352 305.0856822 Choline phosphate 14.75663659 183.0660421 C00588 HMDB01565 YHHSONZFOIEMCP-UHFFFAOYSA-O Nicotinamide D-ribonucleotide 15.0569121 334.0564986 C00455 HMDB00229 DAYLJWODMCOQEW-TURQNECASA-N N-Acetyl-D-mannosamine 12.1311889 221.0900477 C00645 HMDB11744 OVRNDRQMDRJTHS-ZTVVOAFPSA-N Ethanolamine phosphate 15.7223487 141.0191675 C00346 HMDB00224 SUHOOTKUPISOBE-UHFFFAOYSA-N 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate 3.947410372 444.3604295 C04840 HMDB11662 LMST01010175 UQFZKTIHSICSPG-DSHYQQBWSA-N 4-(Trimethylammonio)but-2-enoate 10.69542471 143.0946289 C04114 GUYHPGUANSLONG-SNAWJCMRSA-N NAD+ 13.93928822 663.1088348 C00003 HMDB00902 BAWFJGJZGIEFAR-NNYOXOHSSA-O N6-(L-1,3-Dicarboxypropyl)-L-lysine 15.4724726 276.1321721 C00449 HMDB00279 ZDGJAHTZVHVLOT-YUMQZZPRSA-N PE(32:1) 3.781461843 689.4996063 SM(d42:3) 4.332834073 810.6617012 LMSP03010080 TXFLWJQVQCDUDZ-BRUGZULGSA-N Asp-Asp 17.224767 248.0644329 FRYULLIZUDQONW-IMJSIDKUSA-N Lacto-N-tetraose 16.34945062 707.2490257 C06371 HMDB06566 AXQLFFDZXPOFPO-FSGZUBPKSA-N cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene 13.3164968 218.0402185 C06721 OOOXLVUNFHBSNL-PRHODGIISA-N SM(d33:1) 4.412977168 688.5518392 LMSP03010037 CGMZWBZSOINWHL-YPDYIYJKSA-N beta-Citryl-L-glutamic acid 19.92310325 321.0694402 HMDB13220 GAQNUGISBQJMKO-YFKPBYRVSA-N L-Homocitrulline 15.04441784 189.1113815 C02427 HMDB00679 XIGSAGMEBXLVJJ-YFKPBYRVSA-N Kievitone hydrate 10.17212536 374.1368429 C02549 QISUKJAAXYVLMA-UHFFFAOYSA-N Asp-Arg 16.35265779 289.1386122 L-Pipecolate 12.38767667 129.0789607 C00408 HMDB00716 HXEACLLIILLPRG-YFKPBYRVSA-N L-Histidine 14.58508603 155.0694578 C00135 HMDB00177 HNDVDQJCIGZPNO-YFKPBYRVSA-N protocatechualdehyde 15.97852519 138.0316097 C16700 IBGBGRVKPALMCQ-UHFFFAOYSA-N dTDP-alpha-D-desosamine 15.24609065 559.1343146 C06632 Carnosine 15.48222105 226.1063854 C00386 HMDB00033 CQOVPNPJLQNMDC-ZETCQYMHSA-N Ala-Pro 11.28216209 186.100425 WPWUFUBLGADILS-WDSKDSINSA-N Lotaustralin 12.75265628 261.1211456 C08334 WEWBWVMTOYUPHH-QHAQEBJBSA-N Asn-Pro 13.71528324 229.1062506 N-Ethylmaleimide 12.13081884 125.0477239 C02441 HDFGOPSGAURCEO-UHFFFAOYSA-N LysoPC(O-18:2) 4.797236827 509.3844791 C04317 HMDB11149 LMGP01060014 XKBJVQHMEXMFDZ-AREMUKBSSA-N PE(O-38:5) 3.975460432 751.551649 C00350 HMDB05779 LMGP02030003 URPXXNCTXCOATD-FXMFQVEGSA-N Ser-Ser-His 17.58361953 346.1599798 Slaframine 10.08527684 240.1471104 C06185 UQNSGOYQGBXKSN-MCIGGMRASA-N LysoPC(18:0) 4.743657615 523.3634819 C04230 HMDB10384 LMGP01050026 IHNKQIMGVNPMTC-RUZDIDTESA-N Retronecine 13.42361755 155.0946209 C06177 HJSJELVDQOXCHO-HTQZYQBOSA-N ADP ribose 1'',2''-phosphate 17.90836147 621.0274325 HMDB11671 NPSPRYXPOGPCPM-PNUFQSOHSA-N O-Acetylcarnitine 10.96865868 203.1157214 C02571 HMDB00201 RDHQFKQIGNGIED-MRVPVSSYSA-O N2-(D-1-Carboxyethyl)-L-lysine 16.94750338 218.1266056 C04020 ZZYYVZYAZCMNPG-RQJHMYQMSA-N PE(P-34:1) 4.031906798 701.536744 C00350 HMDB08951 LAFTYABRLNPQHQ-NHGOJEJISA-N Sphinganine 7.447991355 301.298026 C00836 HMDB00269 LMSP01020001 OTKJDMGTUTTYMP-ZWKOTPCHSA-N Ala-Val-Asp-Ser 16.8841937 390.1748543 Met-Ala 10.40121347 220.0882025 N4-(Acetyl-beta-D-glucosaminyl)asparagine 15.78331649 335.1326483 C04540 HMDB00489 YTTRPBWEMMPYSW-HRRFRDKFSA-N Glu-Ser 15.43431405 234.0850403 L-Lysine 22.59069608 146.1054465 C00047 HMDB00182 KDXKERNSBIXSRK-YFKPBYRVSA-N 2-oxo-5-methylthiopentanoic-acid 12.79748973 162.0351339 C17211 MPJMAJLPWRBNBU-UHFFFAOYSA-N CMP 16.37350877 323.0516426 C00055 HMDB00095 IERHLVCPSMICTF-XVFCMESISA-N L-beta-aspartyl-L-serine 15.42594314 220.0695028 HMDB11168 NXUUVXVCYTVIQQ-UHFFFAOYSA-N D-Erythrose 4-phosphate 12.63337601 200.008552 C00279 HMDB01321 NGHMDNPXVRFFGS-UHFFFAOYSA-N Asn-Lys-Gly-Gly 15.52600501 374.1912416 L-Threonine 14.25210289 119.0582445 C00188 HMDB00167 AYFVYJQAPQTCCC-GBXIJSLDSA-N L-isoleucyl-L-proline 10.14985111 228.1473326 HMDB11174 BBIXOODYWPFNDT-UHFFFAOYSA-N PE(P-40:5) 3.962108418 777.567088 LMGP02030086 CVCZYWPCMUWTNS-IXKBFPPMSA-N dGMP 13.54287672 347.0628542 C00362 HMDB01044 LTFMZDNNPPEQNG-KVQBGUIXSA-N Ile-Lys-Ser 17.36197125 346.2214597 Epsilon-(gamma-Glutamyl)-lysine 15.11884275 275.1482004 HMDB03869 JPKNLFVGUZRHOB-YUMQZZPRSA-N Glu-Gly-Ser 15.4833589 291.1066674 gamma-thiomethyl glutamate 10.99869053 193.0408708 L-Methionine 11.47533895 149.0510378 C00073 HMDB00696 FFEARJCKVFRZRR-BYPYZUCNSA-N Stearoylcarnitine 4.52759224 427.3659532 HMDB00848 LMFA07070008 FNPHNLNTJNMAEE-UHFFFAOYSA-N Ophthalmicacid 13.19223747 289.1272759 HMDB05765 JCMUOFQHZLPHQP-BQBZGAKWSA-N 2-hydroxy-3-carboxy-4,5-cyclopropylhex-5-enoate 13.98067225 186.0531488 HEWAJTLQEJUAGF-UHFFFAOYSA-L L-Tryptophan 11.57293077 204.089936 C00078 HMDB00929 QIVBCDIJIAJPQS-VIFPVBQESA-N 2-acetamidoglucal 14.77736235 203.0794375 LKFJQOCOGNNTCY-UHFFFAOYSA-N N-Ribosylhistidine 15.20138894 287.1115797 HMDB02089 TTYCFBAOLXCFAB-VAPHQMJDSA-N Pseudoecgonine 11.82936125 185.1053856 C12449 HMDB06348 PHMBVCPLDPDESM-GHNGIAPOSA-N 5-Aminolevulinate 14.294225 131.0583244 C00430 HMDB01149 LMFA01100055 ZGXJTSGNIOSYLO-UHFFFAOYSA-N Hydroxyhexanoycarnitine 9.137908298 275.1734872 HMDB13131 SM(d36:2) 4.368523705 728.5837573 LMSP03010048 YTBRKOHFRDWGKO-XZNYDZQTSA-N PC(34:1) 4.144634782 759.5770337 5-Acetamidopentanoate 12.44322278 159.0895875 C03087 HMDB12175 TZZSWAXSIGWXOS-UHFFFAOYSA-N Biotin 8.77314082 244.087967 C00120 HMDB00030 YBJHBAHKTGYVGT-ZKWXMUAHSA-N 4-Hydroxy-4-methylglutamate 12.92643181 177.0636406 C06034 ONTAOGAXMOTXQW-DZSWIPIPSA-N Ala-Asp-Asp-Cys 15.96775415 422.1105243 SM(d34:2) 4.389533103 700.5519128 LMSP03010040 QQFVICUNTBNUKN-QQRIYSRRSA-N Cys-Phe-Trp-Gly 7.485764025 511.1895415 PE(P-40:4) 3.946992928 779.5833532 HMDB11391 LMGP02030061 TVTRPEJBOGUHBJ-IKHSQHJKSA-N Homocarnosine 14.15356262 240.1223689 C00884 HMDB00745 CCLQKVKJOGVQLU-QMMMGPOBSA-N Muramic acid 14.29730416 251.1003836 C06470 HMDB03254 MSFSPUZXLOGKHJ-PGYHGBPZSA-N 5'-deoxy-5'-fluoroadenosine 16.0682009 269.0928435 QPVLKMICBYRPSX-DGPXGRDGSA-N Ala-Cys-Tyr 11.64355964 355.1200419 Inosine 10.8509142 268.0808517 C00294 HMDB00195 UGQMRVRMYYASKQ-KQYNXXCUSA-N Glu-Met-Ser 11.87860391 365.1255147 N-Carboxyethyl-g-aminobutyricacid 13.0563197 175.0845697 HMDB02201 SRGQUICKDUQCKO-UHFFFAOYSA-N Anthocyanin 3'-O-beta-D-glucoside 13.48960909 384.121366 C15550 MEQJMMBFNYEOGP-GQUPQBGVSA-N PC(40:6) 4.043855173 833.593113 FAUYAENFVCNTAL-PFFNLMTBSA-N gamma-L-Glutamyl-L-cysteinyl-beta-alanine 12.77105812 321.0994918 C04544 HKBNQXMLSMKLJV-BQBZGAKWSA-N gamma-Glutamyl-Se-methylselenocysteine 15.92915792 312.0220821 C05695 HMDB10716 IEFQLTYCECVOLL-UHFFFAOYSA-N Lys-Thr-Ser 15.32699139 334.185128 Nicotinate D-ribonucleoside 12.41150589 255.0740369 C05841 HMDB06809 PUEDDPCUCPRQNY-ZYUZMQFOSA-O 8-Amino-7-oxononanoate 11.71132789 187.121007 C01092 LMFA01060168 GUAHPAJOXVYFON-UHFFFAOYSA-N L-Glutamyl 5-phosphate 15.55770409 259.0457243 C03287 HMDB01228 PJRXVIJAERNUIP-VKHMYHEASA-N Asp-Gly-Arg 15.64488876 346.1599992 Ala-Asn-Asp 15.25765742 318.117427 L-Glutamine 14.90774959 146.0690476 C00064 HMDB00641 ZDXPYRJPNDTMRX-VKHMYHEASA-N 2,6-Diamino-7-hydroxy-azelaic acid 17.6226096 234.1216466 C12025 XMYUTJGBCFJNFF-UHFFFAOYSA-N Leu-Pro 12.90999965 228.1472369 HMDB11175 VTJUNIYRYIAIHF-UHFFFAOYSA-N 4a-Hydroxytetrahydrobiopterin 14.01664986 257.1121377 C15522 HMDB02281 KJKIEFUPAPPGBC-XXKOCQOQSA-N Glu-Thr 14.51654458 248.1007159 O-Palmitoyl-R-carnitine 4.690465187 399.3345927 C02990 HMDB00222 LMFA07070004 XOMRRQXKHMYMOC-OAQYLSRUSA-N Betaine 11.26083377 117.0789435 C00719 HMDB00043 KWIUHFFTVRNATP-UHFFFAOYSA-N Creatine 14.52459568 131.0693923 C00300 HMDB00064 CVSVTCORWBXHQV-UHFFFAOYSA-N L-gamma-glutamyl-L-isoleucine 10.89423748 260.1372817 HMDB11170 SNCKGJWJABDZHI-UHFFFAOYSA-N L-Ornithine 21.81506752 132.0898094 C00077 HMDB00214 AHLPHDHHMVZTML-BYPYZUCNSA-N 6-Acetyl-D-glucose 13.99668527 222.0739239 C02655 ILLOJQCWUBEHBA-JAJWTYFOSA-N Ala-Asp-Gly-Arg 15.73099631 417.1967866 Methacholine 13.25168648 159.1259341 C07471 NZWOPGCLSHLLPA-UHFFFAOYSA-N SM(d38:2) 4.355698607 756.6145374 LMSP03010058 KPTCFDRXDCXXSG-GKAOGSCXSA-N Lys-Val 13.67296476 245.1738577 YQAIUOWPSUOINN-UHFFFAOYSA-N Ala-Glu-Glu-His 15.33476141 484.1916059 4-Trimethylammoniobutanoate 13.28178434 145.1102808 C01181 HMDB01161 JHPNVNIEXXLNTR-UHFFFAOYSA-O PC(38:4) 4.070003638 809.5926439 L-Glutamate 14.4554063 147.0530941 C00025 HMDB00148 WHUUTDBJXJRKMK-VKHMYHEASA-N Methyl 2-diazoacetamidohexonate 13.98360301 213.1110928 C01223 OZHCMJTXDLRZPF-ZETCQYMHSA-O Asn-Lys-Gly-Pro 15.38386607 414.2225627 Ala-Asp-Asp-Asp 17.99750422 434.1284434 D-Glucosamine 16.24497644 179.0793641 C00329 HMDB01514 MSWZFWKMSRAUBD-IVMDWMLBSA-N psicoselysine 20.8644715 308.158312 BFSYFTQDGRDJNV-ONJAQYSBSA-O L-Carnitine 13.16516467 161.1051355 C00487 HMDB00062 PHIQHXFUZVPYII-UHFFFAOYSA-O Ala-Asp-Asp-His 15.65633248 456.1611008 N6-(1,2-Dicarboxyethyl)-AMP 18.12390048 463.0736677 C03794 HMDB00536 OFBHPPMPBOJXRT-VWJPMABRSA-N CDP-choline 15.1475652 488.1072491 C00307 HMDB01413 RZZPDXZPRHQOCG-OJAKKHQRSA-N Asn-Gly-Pro-Pro 11.04849713 383.1801145 5-Nitro-2-(3-phenylpropylamino)benzoic acid 4.920204915 300.111405 C13705 WBSMIPAMAXNXFS-UHFFFAOYSA-N Asp-Leu-Lys-Asp 13.85608427 489.2430118 Ala-Asp-Cys-Ser 17.09178532 394.1158864 Asp-Cys-Cys-Ser 16.80358335 426.0877032 Tussilagine 10.42411112 199.1209555 C10411 LADVYSUMGRTFSZ-QXFUBDJGSA-N N-Acetyllactosamine 13.62439152 383.1426307 C00611 HMDB01542 KFEUJDWYNGMDBV-LODBTCKLSA-N Cer(d40:2) 3.946981253 619.5905754 LMSP02010029 HILTUFAERVOALR-MQXYEJFFSA-N 3',5'-Cyclic CMP 13.44993932 305.0412347 C00941 WCPTXJJVVDAEMW-XVFCMESISA-N 3-Butynoate 10.98414413 84.02120265 C06144 KKAHGSQLSTUDAV-UHFFFAOYSA-N Adenosine 9.128350075 267.0966786 C00212 HMDB00050 OIRDTQYFTABQOQ-KQYNXXCUSA-N N2-Acetyl-L-aminoadipate 12.11897716 203.0795015 C12986 FTTGAAZKBNZDCZ-LURJTMIESA-N Glu-Glu-Gln-His 15.89816427 541.2131165 N-Acetyl-D-glucosamine 13.60695738 221.0900275 C00140 HMDB00215 OVRNDRQMDRJTHS-RTRLPJTCSA-N L-Leucine 11.27278333 131.0945941 C00123 HMDB00687 ROHFNLRQFUQHCH-YFKPBYRVSA-N 3-Dehydroxycarnitine 9.658385197 145.1102642 C05543 HMDB06831 JHPNVNIEXXLNTR-UHFFFAOYSA-N dIMP 14.47814534 332.0527245 C06196 HMDB06555 PHNGFPPXDJJADG-RRKCRQDMSA-N N2-(D-1-Carboxyethyl)-L-arginine 16.99054652 246.1328717 C04137 IMXSCCDUAFEIOE-GDVGLLTNSA-N O-Butanoylcarnitine 8.891983267 231.1471667 C02862 HMDB02013 LMFA07070003 QWYFHHGCZUCMBN-UHFFFAOYSA-N Ala-Thr-Ala-Ser 16.36399875 348.1641869 Ala-Asn-Asn-Ser 16.81813075 404.1654347 Thiamin diphosphate 14.47037199 424.0366264 C00068 HMDB01372 AYEKOFBPNLCAJY-UHFFFAOYSA-O Ile-Lys-Pro 21.1247737 356.2420739 N-(L-Arginino)succinate 16.5873319 290.1225588 C03406 HMDB00052 KDZOASGQNOPSCU-WDSKDSINSA-N 6,7-Dimethyl-8-(1-D-ribityl)lumazine 12.89729971 326.1225911 C04332 HMDB03826 SXDXRJZUAJBNFL-XKSSXDPKSA-N GMP 16.47749551 363.057777 C00144 HMDB01397 RQFCJASXJCIDSX-UUOKFMHZSA-N 6-deoxy-5-ketofructose-1-phosphate 15.03237482 242.0191838 Otonecine 11.15884649 185.1053603 C10356 GRAGROPQORVALZ-VKWJFSHESA-N L-Citrulline 15.74513397 175.0956712 C00327 HMDB00904 RHGKLRLOHDJJDR-BYPYZUCNSA-N LysoPC(O-16:1) 4.79712854 479.3372638 LMGP01060029 PLQWZMJRHVARFU-NFPSEPLVSA-N LysoPE(20:0) 4.813759438 509.3481557 HMDB11511 LMGP02050012 HEQMDGOBDIGJOC-XMMPIXPASA-N L-Tyrosine 12.88724525 181.0738925 C00082 HMDB00158 OUYCCCASQSFEME-QMMMGPOBSA-N N4-Acetylaminobutanal 7.66539196 129.0789545 C05936 HMDB04226 DDSLGZOYEPKPSJ-UHFFFAOYSA-N trans-Hexadec-2-enoylcarnitine 4.794638958 397.3190133 HMDB06317 SOYNLLDADLOGAM-ISLYRVAYSA-N sn-glycero-3-Phosphocholine 14.34400117 257.1025986 C00670 HMDB00086 SUHOQUVVVLNYQR-MRVPVSSYSA-O Choline 20.1383879 103.0997005 C00114 HMDB00097 OEYIOHPDSNJKLS-UHFFFAOYSA-N PC(34:2) 4.142700325 757.5621162 LMGP01020033 PXPSGTINXJQLBR-VQJSHJPSSA-N N-Acetylputrescine 18.89224857 130.1106335 C02714 HMDB02064 KLZGKIDSEJWEDW-UHFFFAOYSA-N N-Acetyl-L-leucine 11.77492299 173.1050702 C02710 HMDB11756 WXNXCEHXYPACJF-ZETCQYMHSA-N PE(P-20:0) 4.742727078 493.3528347 LMGP02070004 GBHFCJJMZAWCCH-HFQDTZRISA-N PE(P-36:4) 4.000615052 723.5201484 C00350 HMDB09150 XLBRCASDZDRYLA-FWMGDSTOSA-N L-Serine 15.58635528 105.042599 C00065 HMDB00187 MTCFGRXMJLQNBG-REOHCLBHSA-N meso-2,6-Diaminoheptanedioate 14.06208873 190.0951873 C00680 GMKMEZVLHJARHF-SYDPRGILSA-N N5-acetyl-N5-hydroxy-L-ornithine 11.8733083 190.0952355 Neuraminic acid 16.66943187 267.0956148 C06469 HMDB00830 CERZMXAJYMMUDR-QBTAGHCHSA-N PC(14:1) 4.931889913 451.3062229 LMGP01070001 AAFONNYQRYRPOU-WTYVIMSDSA-N N2-Acetyl-L-aminoadipyl-delta-phosphate 16.45241424 283.0455013 C12987 ZSQUJRWIOUMROC-LURJTMIESA-N N-acetyl -D- glucosaminitol 12.00662423 223.1054958 DWAICOVNOFPYLS-LXGUWJNJSA-N Ala-Met-Asp-Tyr 10.53066296 498.1790475 PE(P-36:2) 4.065292567 727.5518614 C00350 HMDB09050 BIYXBOGKCFGRKR-NZWMGPRYSA-N 4-amino-4-deoxy-L-arabinose 15.55624823 149.0688158 OEVMNXDFKAZCIM-KLVWXMOXSA-O Cys-Gly-Pro 10.49669949 275.0937352 N2-Succinyl-L-ornithine 13.22251466 232.1057519 C03415 HMDB01199 VWXQFHJBQHTHMK-LURJTMIESA-N [SP (24:0)] N-(15Z-tetracosenoyl)-sphing-4-enine 3.945635035 647.6213255 C00195 HMDB04953 LMSP02010009 VJSBNBBOSZJDKB-KPEYJIHVSA-N [PC(18:3)] 4.864468908 517.3165943 LMGP01050037 MRTUWVDDQVMUCR-YOILPLPUSA-N L-Isoleucine 10.82333916 131.0945925 C00407 HMDB00172 LMFA01100047 AGPKZVBTJJNPAG-WHFBIAKZSA-N Asn-Asp 15.55122626 247.0802626 CTP 17.97340292 482.9841082 C00063 HMDB00082 PCDQPRRSZKQHHS-XVFCMESISA-N Glu-Met-Pro 9.020428322 375.1460305 PS(42:10) 3.75469837 855.5057222 KOIAYCUGSWJEHX-DQKFIKIFSA-N 2-Methylbutyroylcarnitine 8.03945883 245.1626251 HMDB00378 IHCPDBBYTYJYIL-UHFFFAOYSA-N PE(P-38:5) 3.98053552 749.5357601 C00350 HMDB09447 IQSPCSIULMCRPM-ZAJUHDLGSA-N Indole 11.54874821 117.0577969 C00463 HMDB00738 SIKJAQJRHWYJAI-UHFFFAOYSA-N NADP+ 16.57570596 743.0754347 C00006 HMDB00217 XJLXINKUBYWONI-NNYOXOHSSA-O Linatine 11.19902369 259.1171902 C05939 KWWHDNLMGLRNRN-NKWVEPMBSA-N Arg-Asp-Asp-Gly 16.99528647 461.1866241 L-Asparagine 15.11048565 132.0534303 C00152 HMDB00168 DCXYFEDJOCDNAF-REOHCLBHSA-N Thiamin 20.69144725 264.1045101 C00378 HMDB00235 JZRWCGZRTZMZEH-UHFFFAOYSA-N Ne,Ne dimethyllysine 21.04531632 174.1367407 C05545 HMDB13287 GDP 17.64749103 443.024281 C00035 HMDB01201 QGWNDRXFNXRZMB-UUOKFMHZSA-N Glu-Ala-Ser 14.49212008 305.1222941 Febrifugine 8.640170365 301.1424987 C10677 FWVHWDSCPKXMDB-LSDHHAIUSA-N PC(36:4) 4.115261088 781.5616107 LMGP01040051 HVVJCLFLKMGEIY-SJARJILFSA-N Decanoyl-CoA 14.12818983 921.2510563 C05274 HMDB06404 LMFA07050022 CNKJPHSEFDPYDB-BOJFXZHGSA-N Urocanate 10.27896188 138.0427722 C00785 HMDB00301 LOIYMIARKYCTBW-OWOJBTEDSA-N N-Acetoxyarylamine 5.205203595 151.0633067 C02709 BJKZXRGDVGYJTP-UHFFFAOYSA-N N-Carbamyl-L-glutamate 15.2242112 190.0589812 C05829 LCQLHJZYVOQKHU-VKHMYHEASA-N Thr-Ala-Ala 16.38910405 261.1325343 LysoPE(18:1) 4.873073178 465.3216442 LMGP02060004 CDONWGCJDDHTLP-DJYGDJEFSA-N Ala-Leu-Thr-Ala 14.43704687 374.2162043 Pyridoxine 8.116175792 169.0738466 C00314 HMDB00239 LXNHXLLTXMVWPM-UHFFFAOYSA-N Bis(2-ethylhexyl)phthalate 3.981728018 390.2767633 C03690 BJQHLKABXJIVAM-UHFFFAOYSA-N ADP 14.88678301 427.0291219 C00008 HMDB01341 XTWYTFMLZFPYCI-KQYNXXCUSA-N L-Phenylalanine 10.20099726 165.0789583 C00079 HMDB00159 COLNVLDHVKWLRT-QMMMGPOBSA-N Ala-Leu-Asn-Pro 9.456201698 413.2272565 Botrydial 4.248347527 310.1778953 C09622 LMPR0103640001 SJFIYVCSGNWVPJ-GKKOWQTJSA-N Phytuberin 4.271265803 294.1831952 C09709 YARAJYKHRCCDLG-XLNGHYISSA-N Glutathione disulfide 17.2230413 612.151766 C00127 HMDB03337 YPZRWBKMTBYPTK-BJDJZHNGSA-N [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid 12.36042834 145.0739233 C03656 HMDB12131 LMFA01060173 FAASBXNEOGMQHS-BYPYZUCNSA-N 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 19.87136733 204.1474173 C01259 HMDB01422 ZRJHLGYVUCPZNH-MQWKRIRWSA-O Hypoxanthine 10.16883502 136.0384422 C00262 HMDB00157 FDGQSTZJBFJUBT-UHFFFAOYSA-N 2,3-Diaminosalicylic acid 8.98651063 168.0534828 HMDB13159 (24R,24'R)-Fucosterol epoxide 3.964653498 428.3653871 C03910 LMST01040151 XUBCLKHKJZCPFZ-UMKPQZCOSA-N N6,N6,N6-Trimethyl-L-lysine 21.3936985 188.1524677 C03793 HMDB01325 MXNRLFUSFKVQSK-QMMMGPOBSA-N N6-Acetyl-N6-hydroxy-L-lysine 11.82878045 204.1107723 C03955 YXKGOSZASIKYPU-ZETCQYMHSA-N PC(38:6) 4.08407289 805.5617602 O-Propanoylcarnitine 9.804307838 217.1313635 C03017 HMDB00824 LMFA07070005 UFAHZIUFPNSHSL-UHFFFAOYSA-N Heptadecanoylcarnitine 4.614143477 413.3501875 HMDB06210 DWSFAVOTORHAAL-UHFFFAOYSA-N 6-Acetamido-2-oxohexanoate 7.464742888 187.084377 C05548 HMDB12150 NGCXIFFZXAZRAF-UHFFFAOYSA-N Asp-Thr-Cys-Cys 16.49431003 440.103359 dATP 15.38599459 491.0004564 C00131 HMDB01532 SUYVUBYJARFZHO-RRKCRQDMSA-N [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 4.917075635 481.3533241 C13903 LMGP01060012 VLBPIWYTPAXCFJ-UHFFFAOYSA-N Lys-Gly-His 15.7605982 340.185998 O-Acetyl-L-homoserine 11.09187177 161.0687863 C01077 FCXZBWSIAGGPCB-YFKPBYRVSA-N LysoPC(18:1) 4.78141193 521.3479355 LMGP01050106 HEEMBWYZIJABCR-ZXAYODBVSA-N [PR] Farnesyl pyrophosphate 10.69558166 382.1308247 C00448 HMDB00961 LMPR0103010002 VWFJDQUYCIWHTN-YFVJMOTDSA-N Guanine 12.28298237 151.0494441 C00242 HMDB00132 UYTPUPDQBNUYGX-UHFFFAOYSA-N LysoPC(20:0) 4.585400215 551.3947084 C04230 HMDB10390 LMGP01050045 UATOAILWGVYRQS-HHHXNRCGSA-N Hypaphorine 8.738507918 246.1367028 C09213 AOHCBEAZXHZMOR-ZDUSSCGKSA-N Lys-Gly 16.58362281 203.126925 glycerophosphoserine 12.07707582 259.0458865 ZWZWYGMENQVNFU-AKGZTFGVSA-N LysoPC(16:0) 4.866571127 495.3322206 C04230 HMDB10382 LMGP01050018 ASWBNKHCZGQVJV-HSZRJFAPSA-N Met-Ala-Gly 12.57460062 277.1094602 Nebrosteroid M 3.994274657 446.3757882 LMST01031114 JXWWITGIOCSBLV-XQDHGAOQSA-N Acetyl-CoA 12.25343995 809.1253439 C00024 HMDB01206 LMFA07050029 ZSLZBFCDCINBPY-KMYLAXNMSA-N GTP 18.91952913 522.9904194 C00044 HMDB01273 XKMLYUALXHKNFT-UUOKFMHZSA-N Met-Ser 10.40782066 236.0831276 WEDDFMCSUNNZJR-UHFFFAOYSA-N Thr-Pro 11.49480414 216.1107853 Creatinine 9.746428498 113.0588819 C00791 HMDB00562 DDRJAANPRJIHGJ-UHFFFAOYSA-N dCTP 17.14513687 466.9890709 C00458 HMDB00998 RGWHQCVHVJXOKC-SHYZEUOFSA-N LysoPE(16:0) 4.865589345 453.2862234 HMDB11473 CKPBBEOJHAPPBT-HXUWFJFHSA-N Glu-Pro 14.9374847 244.1057828 Tetradecanoylcarnitine 4.900427587 371.303281 HMDB05066 PSHXNVGSVNEJBD-LJQANCHMSA-N 1,2-Dihydroxy-5-(methylthio)pent-1-en-3-one 7.78455519 162.0351446 C15606 HMDB12134 CILXJJLQPTUUSS-XQRVVYSFSA-N Adenine 9.635439528 135.0544823 C00147 HMDB00034 GFFGJBXGBJISGV-UHFFFAOYSA-N Cerulenin 10.27191053 223.1206781 C12058 GVEZIHKRYBHEFX-NQQPLRFYSA-N LysoPE(20:4) 4.695748682 501.2849607 HMDB11487 YWOCITMXHHTBAW-XSQXPFHXSA-N Glu-His-His 10.83197047 421.1714301 Oleoylcarnitine 4.63468099 425.350157 HMDB05065 Asn-Leu-Lys-Asp 13.25466819 488.2589836 PE(36:5) 4.031453 737.4999075 LOVKENPUWMFUJV-XVIXSHTPSA-N Ile-Cys-Gly 10.91679136 291.1249458 Glu-Glu-Pro 16.72341505 373.1483471 LysoPE(18:0) 4.930115503 481.3166121 HMDB11129 KIHAGWUUUHJRMS-JOCHJYFZSA-N Dalpanin 16.4169307 534.1741876 C10416 LMPK12050477 FBAPMDCZDDOJRF-VEWMLLAHSA-N 3-(ADP)-2-phosphoglycerate 17.53591505 595.0114815 C03673 FNEVPPRBJBZTAF-MDSCUQPFSA-N Asn-Leu-Pro-Pro 10.79738217 439.2428175 formycin A 13.16840677 269.112409 SIVHFRZJFCASNV-JPWDWCJRSA-N Glu-Asp-Asp 18.06585883 377.1065359 Ala-Met-Trp-Asp 16.69371387 521.1951748 MG(20:3) 3.99036643 380.2923851 HMDB11545 SLRKCKOWXHZSDR-PDBXOOCHSA-N Hexanoylcarnitine 7.370906528 259.178393 HMDB00705 VVPRQWTYSNDTEA-UHFFFAOYSA-N (R)-S-Lactoylglutathione 13.1059762 379.1047011 C03451 HMDB01066 VDYDCVUWILIYQF-CSMHCCOUSA-N Linoelaidylcarnitine 4.686103363 423.3346564 HMDB06461 MJLXQSQYKZWZCB-OKLKQMLOSA-N Temurin 9.666807157 224.091128 HMDB04328 QGDOQULISIQFHQ-UHFFFAOYSA-N Lys-Pro 15.15665225 243.1584 AIXUQKMMBQJZCU-IUCAKERBSA-N His-Leu 8.191022187 268.1536337 C05010 MMFKFJORZBJVNF-UHFFFAOYSA-N 2,3-Dimethylmaleate 15.6800528 144.0422065 C00922 CGBYBGVMDAPUIH-ARJAWSKDSA-N quinolin-2(1H)-one 8.72919113 145.0526566 C06338 LISFMEBWQUVKPJ-UHFFFAOYSA-N Vinylacetylglycine 9.406335093 143.0582356 HMDB00894 MGICTTHNDAIMFI-UHFFFAOYSA-N Glu-Gln 15.06846238 275.1117494 1(2H)-Phthalazinone 7.454377472 146.0479451 C14473 IJAPPYDYQCXOEF-UHFFFAOYSA-N Nicotinamide 7.481652585 122.0479725 C00153 HMDB01406 DFPAKSUCGFBDDF-UHFFFAOYSA-N Thr-Ala-Pro 15.15450289 287.1480426 Ile-Ser 8.163890955 218.1265545 L-a-glutamyl-L-Lysine 16.7820633 275.1485331 HMDB04207 BBBXWRGITSUJPB-YUMQZZPRSA-N Trp-Cys-Gly 9.203756688 364.1202945 Trp-Asn 9.873717092 318.1328593 (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1- naphthol 4.120055973 293.1990135 C04875 LGXDICLRWHYEIS-UHFFFAOYSA-N Phosphoenolpyruvate 17.78436562 167.9822682 C00074 HMDB00263 DTBNBXWJWCWCIK-UHFFFAOYSA-N 5'-Methylthioadenosine 7.44925675 297.0894333 C00170 HMDB01173 WUUGFSXJNOTRMR-IOSLPCCCSA-N Glu-Ser-Val 11.36487278 333.1535932 Phenylacetonitrile 8.896340355 117.0577648 C16074 SUSQOBVLVYHIEX-UHFFFAOYSA-N Acetyl phosphate 17.85571837 139.9873294 C00227 HMDB01494 LIPOUNRJVLNBCD-UHFFFAOYSA-N Ovothiol A-cysteine disulfide 15.12273016 320.0619339 Docosa-4-7-10-13-16-pentaenoylcarnitine 4.511007532 473.3504088 HMDB06321 KRXOUZZWQXTUIB-IDERWEGCSA-N alpha,beta-Didehydrotryptophan 9.934655003 202.0741283 C06732 HXAJMKJPBQFASJ-UITAMQMPSA-N Lys-Ser 16.42022548 233.1374043 (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin 12.13497894 226.1063704 C06486 HMDB12482 Pyrimidine nucleoside 7.762589798 214.0956482 C03169 UAGYHIZGHDGMCY-FNCVBFRFSA-N Umbelliferone 5.107707595 162.0316642 C09315 ORHBXUUXSCNDEV-UHFFFAOYSA-N Ala-Leu-Trp-Ser 7.461253865 475.2425214 3-Methyleneoxindole 7.4858709 145.0527136 C02796 IGXUUWYVUGBMFT-UHFFFAOYSA-N (S)-ATPA 7.46094377 228.1109565 C13733 PIXJURSCCVBKRF-LURJTMIESA-N N-hydroxyvaline 8.552763707 133.0738646 PXEKBQAJOBYINU-BYPYZUCNSA-M Ile-Lys 12.36252912 259.1895924 2-Hydroxy-2,4-pentadienoate 15.64217261 114.0316917 C00596 VHTQQDXPNUTMNB-ONEGZZNKSA-N Ile-Ala 7.44949461 202.1317406 Indole-3-acetamide 7.433293638 174.0792983 C02693 ZOAMBXDOGPRZLP-UHFFFAOYSA-N 2-Quinolinecarboxylic acid 7.123976115 173.0476172 C06325 HMDB00842 LOAUVZALPPNFOQ-UHFFFAOYSA-N L-Tyrosyl-L-arginine 14.07958258 337.1745936 C02993 HMDB05768 JXNRXNCCROJZFB-RYUDHWBXSA-N Isoquinoline 7.340176393 129.0578121 C06323 AWJUIBRHMBBTKR-UHFFFAOYSA-N METABOLITES_END #END