#METABOLOMICS WORKBENCH carlo_g_20190626_232843_mwtab.txt DATATRACK_ID:1752 STUDY_ID:ST001205 ANALYSIS_ID:AN002006 PROJECT_ID:PR000811 VERSION 1 CREATED_ON June 28, 2019, 9:32 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 of K13-mutant and -wildtype P. falciparum ST:STUDY_TITLE parasites ST:STUDY_SUMMARY Red blood cells (RBCs) infected with trophozoite stage P. falciparum parasites ST:STUDY_SUMMARY (Cam3.IIR539T or Cam3.IIrev lines) at 4% parasitaemia and 2% haematocrit were ST:STUDY_SUMMARY treated with 100 nM of DHA, OZ277 or OZ439 for a duration of 1, 3 and 5 h, ST:STUDY_SUMMARY respectively. The K13-mutant artemisinin resistant parasite line used was ST:STUDY_SUMMARY Cam3.IIR539T. The K13-wildtype artemisinin sensitive parasite line used was ST:STUDY_SUMMARY Cam3.IIrev. The Samples treated with vehicle (DMSO) acted as the untreated ST:STUDY_SUMMARY control. 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 Cam3.IIR539T and Cam3.IIrev SU:AGE_OR_AGE_RANGE 22-26 h post invasion #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 1h_DHA_R1_troph_b parasite_line:Cam3.IIR539T | treatment:DHA | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 1h_DHA_R1_troph_c parasite_line:Cam3.IIR539T | treatment:DHA | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 1h_DHA_R1_troph_d parasite_line:Cam3.IIR539T | treatment:DHA | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 1h_DHA_S_troph_b parasite_line:Cam3.IIrev | treatment:DHA | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 1h_DHA_S_troph_c parasite_line:Cam3.IIrev | treatment:DHA | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 1h_DHA_S_troph_d parasite_line:Cam3.IIrev | treatment:DHA | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 1h_DMSO_R1_troph_c parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 1h_DMSO_R1_troph_d parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_DMSO_R1_troph_b parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_DMSO_R1_troph_c parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_DMSO_R1_troph_d parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 1h_DMSO_S_troph_c parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 1h_DMSO_S_troph_d parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):1 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_DMSO_S_troph_b parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_DMSO_S_troph_c parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_DMSO_S_troph_d parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 3h_OZ277_R1_troph_b parasite_line:Cam3.IIR539T | treatment:OZ277 | treatment_duration_(h):3 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 3h_OZ277_R1_troph_c parasite_line:Cam3.IIR539T | treatment:OZ277 | treatment_duration_(h):3 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 3h_OZ277_R1_troph_d parasite_line:Cam3.IIR539T | treatment:OZ277 | treatment_duration_(h):3 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 3h_OZ277_S_troph_c parasite_line:Cam3.IIrev | treatment:OZ277 | treatment_duration_(h):3 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 3h_OZ277_S_troph_d parasite_line:Cam3.IIrev | treatment:OZ277 | treatment_duration_(h):3 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 3h_OZ277_S_troph_e parasite_line:Cam3.IIrev | treatment:OZ277 | treatment_duration_(h):3 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_OZ439_R1_troph_b parasite_line:Cam3.IIR539T | treatment:OZ439 | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_OZ439_R1_troph_c parasite_line:Cam3.IIR539T | treatment:OZ439 | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_OZ439_R1_troph_d parasite_line:Cam3.IIR539T | treatment:OZ439 | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_OZ439_S_troph_c parasite_line:Cam3.IIrev | treatment:OZ439 | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_OZ439_S_troph_d parasite_line:Cam3.IIrev | treatment:OZ439 | treatment_duration_(h):5 cell_type=iRBC SUBJECT_SAMPLE_FACTORS - 5h_OZ439_S_troph_e parasite_line:Cam3.IIrev | treatment:OZ439 | treatment_duration_(h):5 cell_type=iRBC #COLLECTION CO:COLLECTION_SUMMARY RBCs infected with Cam3.IIR539T (resistant) or Cam3.IIrev (sensitive) P. CO:COLLECTION_SUMMARY falciparum parasites (22-26 h post invasion) were adjusted to 4% parasitaemia CO:COLLECTION_SUMMARY and 2% haematocrit and the culture medium refreshed prior to drug addition. CO:COLLECTION_SUMMARY Following the drug incubation period, 1E8 cells were pelleted by centrifugation CO:COLLECTION_SUMMARY at 1,000 x g for 3 min and the culture medium was removed. Parasite metabolism CO:COLLECTION_SUMMARY was quenched by the addition of ice-cold PBS, pelleted again and the supernatant CO:COLLECTION_SUMMARY discarded prior to metabolite extraction. Metabolites were extracted from the CO:COLLECTION_SUMMARY cell pellet using 150 µL of cold methanol. The extraction solvent containing CO:COLLECTION_SUMMARY the 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 RBCs infected with Cam3.IIR539T (resistant) or Cam3.IIrev (sensitive) P. TR:TREATMENT_SUMMARY falciparum parasites (22-26 h post invasion) at 4% parasitaemia and 2% Hct were TR:TREATMENT_SUMMARY treated with 100 nM of DHA, OZ277 or OZ439 (or an equivalent volume of DMSO) for TR:TREATMENT_SUMMARY 1, 3 and 5 h, respectively. During the drug incubation period parasite cultures TR:TREATMENT_SUMMARY were at 37°C under a gas atmosphere of 94% N2, 5% CO2 and 1% 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 RBCs infected with Cam3.IIR539T (resistant) or Cam3.IIrev (sensitive) P. SP:SAMPLEPREP_SUMMARY falciparum parasites (22-26 h post invasion) were adjusted to 4% parasitaemia SP:SAMPLEPREP_SUMMARY and 2% haematocrit and the culture medium refreshed prior to drug addition. SP:SAMPLEPREP_SUMMARY Following the drug incubation period, 1E8 cells were pelleted by centrifugation SP:SAMPLEPREP_SUMMARY at 1,000 x g for 3 min and the culture medium was removed. Parasite metabolism SP:SAMPLEPREP_SUMMARY was quenched by the addition of ice-cold PBS, pelleted again and the supernatant SP:SAMPLEPREP_SUMMARY discarded prior to metabolite extraction. Metabolites were extracted from the SP:SAMPLEPREP_SUMMARY cell pellet using 150 µL of cold methanol. The extraction solvent containing SP:SAMPLEPREP_SUMMARY the 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 SP:EXTRACT_STORAGE 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. LC MS peak heights representing MS:MS_COMMENTS metabolite abundances were normalised by median peak height. High confidence MS:MS_COMMENTS metabolite identification (MSI level 1) was made by matching accurate mass and MS:MS_COMMENTS retention time to authentic metabolite standards. Putative identifications (MSI MS:MS_COMMENTS level 2) for metabolites lacking standards were based on exact mass and MS:MS_COMMENTS predicted retention times. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak intensity MS_METABOLITE_DATA_START Samples 1h_DHA_R1_troph_b 1h_DHA_R1_troph_c 1h_DHA_R1_troph_d 1h_DHA_S_troph_b 1h_DHA_S_troph_c 1h_DHA_S_troph_d 1h_DMSO_R1_troph_c 1h_DMSO_R1_troph_d 5h_DMSO_R1_troph_b 5h_DMSO_R1_troph_c 5h_DMSO_R1_troph_d 1h_DMSO_S_troph_c 1h_DMSO_S_troph_d 5h_DMSO_S_troph_b 5h_DMSO_S_troph_c 5h_DMSO_S_troph_d 3h_OZ277_R1_troph_b 3h_OZ277_R1_troph_c 3h_OZ277_R1_troph_d 3h_OZ277_S_troph_c 3h_OZ277_S_troph_d 3h_OZ277_S_troph_e 5h_OZ439_R1_troph_b 5h_OZ439_R1_troph_c 5h_OZ439_R1_troph_d 5h_OZ439_S_troph_c 5h_OZ439_S_troph_d 5h_OZ439_S_troph_e Factors parasite_line:Cam3.IIR539T | treatment:DHA | treatment_duration_(h):1 parasite_line:Cam3.IIR539T | treatment:DHA | treatment_duration_(h):1 parasite_line:Cam3.IIR539T | treatment:DHA | treatment_duration_(h):1 parasite_line:Cam3.IIrev | treatment:DHA | treatment_duration_(h):1 parasite_line:Cam3.IIrev | treatment:DHA | treatment_duration_(h):1 parasite_line:Cam3.IIrev | treatment:DHA | treatment_duration_(h):1 parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):1 parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):1 parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):5 parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):5 parasite_line:Cam3.IIR539T | treatment:DMSO | treatment_duration_(h):5 parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):1 parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):1 parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):5 parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):5 parasite_line:Cam3.IIrev | treatment:DMSO | treatment_duration_(h):5 parasite_line:Cam3.IIR539T | treatment:OZ277 | treatment_duration_(h):3 parasite_line:Cam3.IIR539T | treatment:OZ277 | treatment_duration_(h):3 parasite_line:Cam3.IIR539T | treatment:OZ277 | treatment_duration_(h):3 parasite_line:Cam3.IIrev | treatment:OZ277 | treatment_duration_(h):3 parasite_line:Cam3.IIrev | treatment:OZ277 | treatment_duration_(h):3 parasite_line:Cam3.IIrev | treatment:OZ277 | treatment_duration_(h):3 parasite_line:Cam3.IIR539T | treatment:OZ439 | treatment_duration_(h):5 parasite_line:Cam3.IIR539T | treatment:OZ439 | treatment_duration_(h):5 parasite_line:Cam3.IIR539T | treatment:OZ439 | treatment_duration_(h):5 parasite_line:Cam3.IIrev | treatment:OZ439 | treatment_duration_(h):5 parasite_line:Cam3.IIrev | treatment:OZ439 | treatment_duration_(h):5 parasite_line:Cam3.IIrev | treatment:OZ439 | treatment_duration_(h):5 Inosine 541446.8002 735568.0283 341881.7348 429473.4343 711795.0359 1507868.336 759568.536 275163.2221 1096517 1458260.179 1222458.651 985868.2403 1494598.05 1256783.869 1141815.7 1978723.272 693728.902 1029438.771 858514.3889 706813.837 1664021.282 1087688.661 1115850.999 1261608.17 938814.9826 1176346.831 1544731.876 1361204.65 Adenosine 267341.3609 158832.621 128100.872 249025.8787 191672.8043 236775.1814 177374.5336 170672.2044 246560.7811 118929.9074 154888.3074 170467.8589 281615.9435 332738.7584 206134.5051 277910.4885 171537.9207 126248.3004 166964.7254 201212.2969 204296.0485 280002.8472 275341.6689 127674.3691 137904.8382 233773.2226 269151.0355 188536.5429 Damascenine 139971.8186 279986.4274 75106.0664 139967.3383 103845.9279 276305.8727 177110.2312 98399.42354 118586.5941 168778.9774 80753.765 311589.082 310560.4289 169275.1614 108933.0082 182358.0633 161153.3415 126393.1887 176940.4841 216115.379 358478.6468 208357.2613 158339.3525 148665.7198 57240.9823 97603.57866 214636.4814 131920.9731 IDP 64007.64276 0 13975.67015 47370.86628 306936.5009 1233556.951 0 22437.52353 51397.00133 0 0 329263.2791 1372377.924 58982.50612 404697.4562 1274508.913 41958.0788 0 0 299018.0277 902345.2497 0 45588.00947 0 0 417553.1725 1272125.728 0 AMP 13168403.47 12622125.16 6691176.051 11917219.32 6346019.838 11848248.73 12914949.44 6458747.483 10119129.58 8802740.081 6755641.896 6642643.538 12998864.85 10846724.47 9769958.449 7413627.501 12759329.69 9709350.775 7863963.976 9752499.052 9382929.357 9707694.947 9436041.256 8981211.138 7211699.801 11040471.01 7358899.747 11548142.03 ADP 2614661.313 2922899.942 1973889.884 2345621.026 2600423.053 3534343.367 3309486.266 2629040.762 2939928.464 2563408.026 2453273.061 3033013.251 3254542.798 3222206.72 4100955.796 2713634.007 2250207.496 3612887.839 2051493.171 2779159.867 2100448.567 2358301.244 2772305.972 2943602.174 2577352.186 3829765.377 2621372.024 2871774.142 Glu-Pro 3297343.356 2567739.958 4313855.669 2842288.05 1574379.457 585920.9521 3366363.703 4672831.618 3087781.596 3738169.86 5180672.68 2255148.6 1258746.967 2926026.879 4277621.233 2457085.427 2788334.96 3681705.184 4219961.051 1940631.456 921525.9626 2814345.596 2107248.477 3185011.517 3411142.529 1769864.639 982263.8357 1383841.039 Homocarnosine 188128.8987 126617.2627 109351.1753 178551.9931 131764.041 187060.538 85054.87424 125131.7322 315397.34 125288.8657 89885.45624 163181.8181 187151.3102 250924.9942 134828.8486 207597.3825 166254.1114 123907.9906 141512.4706 189697.5853 190172.2214 173073.5336 257875.6056 100878.3029 122145.3073 176504.7777 213903.8985 137129.9012 Vicine 111510.8979 113351.7017 97429.69262 130811.079 63395.22948 91099.59288 114242.3005 98701.60352 126037.9241 143909.8477 116161.7261 76852.43879 112766.3807 127443.7771 82787.26336 117340.5501 124844.755 131300.0386 127205.2893 88073.14165 119063.3318 74302.288 157453.2001 131069.1241 92592.46841 90229.883 134684.7624 92582.92219 ATP 1003933.201 2242980.62 1888497.344 845829.8752 2676424.619 1679047.641 2479679.374 2585765.57 1605091.048 2204248.387 2312011.419 2700743.859 1852724.807 1822144.586 3046982.514 1738107.153 1060059.146 3218120.833 1908610.914 2215503.506 948772.2112 2234940.265 1868435.051 2088363.938 2298820.441 3076109.924 1686505.986 1880119.51 (1R,4S)-fenchan-2-one 1117142.789 1264056.677 648074.9624 1419106.825 1752362.978 1130105.102 1053549.613 797269.7681 1516940.97 1477975.811 1124543.314 1550184.242 1419667.341 972131.1796 1593593.332 1066729.407 1580788.17 548698.2081 689229.1797 936226.2947 1650721.547 1077945.675 903471.9541 1125026.702 645981.7404 1501535.588 1632384.607 1503896.267 Iridodial 118563.6982 0 0 132533.0166 82775.53549 95735.31029 0 98671.8228 121908.1842 0 93550.17251 0 119135.0924 100095.5328 239385.907 0 135444.8757 0 0 0 139069.5911 0 85310.18618 122113.9745 0 108810.9363 108362.6569 112231.2288 Biotin amide 504529.181 1084834.413 948191.9731 595408.4338 1276808.564 2534277.123 1033979.328 874585.1705 438820.8213 1166621.369 1312289.458 1447362.721 2349752.275 480041.1537 1182212.675 2523631.731 474915.1015 877460.2557 1514011.244 1559542.412 2328283.307 1001666.238 592940.5352 1067553.366 1184713.458 1264855.034 2727419.377 772762.1936 Ala-Gly-Pro 83992.29533 52020.1542 85781.44727 57913.15152 18239.76457 0 93348.05639 103707.1328 131822.6421 91803.53663 180825.0602 67518.67331 0 131518.1013 93669.6201 29615.37815 81412.89106 69933.29413 142815.4223 20359.03417 0 29658.07611 52641.45645 57888.25982 99565.12698 26066.70456 0 24169.73828 Cys-Gly-Pro 1515059.112 2333316.397 3382288.297 1405933.788 2389150.883 5186561.264 2699043.826 2913911.418 1067460.844 3362068.868 2874923.273 2844858.212 5158212.952 1373208.226 2738840.319 5702467.984 1207712.205 2470630.844 3433280.638 4256850.159 5585145.569 1851958.34 1177709.754 2684741.818 3072904.302 3631050.425 5488794.819 2266320.393 Linatine 400516.763 221574.2294 515042.9425 565917.4628 229812.0175 277282.9926 191221.781 665415.9421 786803.1037 321326.4321 615731.2335 224004.3146 183695.7354 1003506.352 341973.9132 387871.184 292371.6779 234980.1932 140133.3587 275268.6014 218118.229 102888.3394 472508.439 250035.615 877837.1105 568999.9653 464892.9285 310054.6445 Glutathione 95105136.19 141676915 68570729.78 62935801.49 130468048.4 121559954.5 154979393.3 88016264.72 39494811.73 107201686.1 110364446.8 121857687.3 101270226.2 37443487.2 98355286.4 95009595.16 85305232.78 151128155.5 128491554.3 107491047.9 89289166.47 139826431.8 86497044.85 124293547 83262352.25 96512726.68 100221206.1 99241845.59 Ala-Asp-Ser 344060.388 217456.2342 222015.4161 327258.4981 420291.1203 309911.1895 151167.0491 186423.6925 343143.5071 230344.2031 266278.4329 480412.8865 351774.8131 340084.2335 394264.2143 324186.6392 282780.786 187441.0615 215794.171 426148.3931 366081.3971 188164.073 353326.6673 239343.6636 258973.3691 416522.8809 323826.3684 221907.4733 Asp-Ser-Ser 160791.3389 55989.03306 131930.7062 168882.619 110816.288 70793.37632 67650.30243 138719.5201 250374.782 110665.0482 127647.1639 104829.8014 75529.36813 246357.7153 161312.997 99038.51706 164326.9514 72586.75021 67259.88159 127078.7332 64755.36593 60235.69051 152550.6606 93962.90817 198424.0605 194088.3501 96476.10648 149746.6834 Tussilagine 232678.9452 401127.7566 499900.8733 185917.6398 497743.5455 550214.3985 451742.2799 490993.9441 167104.2924 334988.3283 381579.264 729698.7522 583840.0472 248864.7434 508684.4024 585515.1642 234920.2669 473291.5907 371819.1 526089.6186 542097.7505 344648.6645 149093.1501 412809.8177 491602.3579 620067.0333 579577.4388 236800.9396 2-Amino-9,10-epoxy-8-oxodecanoic acid 103864.3306 341553.1237 314484.5831 111103.5715 303185.1175 319511.2763 288655.5523 312564.8513 109639.0109 328530.8158 388748.8562 297370.7262 238503.9234 115374.5558 272411.7476 267852.8546 117041.0009 361924.9944 325698.5311 292365.7511 346484.6479 195724.2467 97088.20869 294281.1858 297298.9848 272336.7972 253140.6321 186263.0306 Dethiobiotin 75312.69429 81408.91714 68137.26787 79280.01618 31683.13934 20458.17098 100182.7763 82517.30611 113568.9287 89124.67927 113302.9211 51479.67299 32403.56157 125461.464 88516.67393 39395.60829 78223.42888 74489.01782 89516.83053 28444.5683 0 45263.46361 88367.07659 63802.27709 99608.24351 38558.15096 22923.12466 58420.6472 Glu-Val 151786.4257 117685.0967 152476.7295 144462.4853 139052.5877 157937.372 125248.814 131694.9792 105996.608 109059.9236 141160.6633 106809.9331 166914.7889 114187.998 128095.8452 141933.5499 127203.4424 136055.457 147934.4921 136003.8271 144554.3011 119110.6338 137648.559 129940.7717 112296.2151 135585.4837 146133.962 118123.4596 Leu-Asp 420605.2997 196201.0745 229859.0573 401611.5392 683023.1166 603786.5629 200644.4852 230824.3956 483186.0305 196523.8143 244495.6474 677452.4465 703666.1057 578201.4099 689251.4712 634439.3476 374735.3384 220551.2668 264272.832 688437.1835 614602.4454 175764.8445 523187.4998 187221.5155 296716.3327 801873.065 741459.961 226065.9886 N-(L-Arginino)succinate 905082.5687 1060040.524 837579.4367 861915.303 715186.479 923526.846 1078737.7 824225.8573 1036118.822 1338889.794 1169037.075 746864.8303 857075.4307 1126428.993 687664.0169 892772.3262 1049654.915 1157173.828 1037582.553 716192.2085 949444.5284 1110926.233 952616.9211 1205785.131 1140830.838 755349.9554 939758.8307 1243721.026 Met-Ala-Gly 621777.3077 1784818.621 1528197.836 549813.8371 1861047.303 3583711.711 1458187.087 1624383.857 453539.1991 1955221.049 1727235.03 1870942.18 3797866.63 371691.7093 734690.548 1196773.7 592606.0193 1548781.495 1676219.544 1800963.568 4747542.437 989979.0414 561006.4652 1855389.517 1556987.63 1804041.66 3381461.04 1217357.091 Met-Gln 193377.7536 809969.5529 609523.7654 139116.9581 849742.1563 1607642.804 896403.1316 616121.9661 105350.6286 981493.753 515923.355 860557.206 1376925.921 148515.803 887395.1625 1362106.051 196280.0951 828009.4765 889886.2513 783223.1099 1468137.971 532677.8094 150599.7837 823407.9619 468287.4242 680031.6882 1198609.093 449101.0693 Val-Gly-Ser 511402.9048 262251.5634 700255.9744 639060.3224 218489.026 261037.428 333419.7004 704320.7933 807996.1669 380435.933 865210.609 188436.7458 177548.9066 1019428.099 312907.6926 329841.3522 392777.7824 463656.2737 284451.0527 241129.9162 172482.3137 149555.585 530131.9839 395342.9658 1279755.876 617097.8504 338500.5402 404314.8877 Lys-Asp 300206.038 233664.3283 334429.5066 280676.443 307355.9326 296511.2241 342321.4806 297930.7819 417182.4031 375819.0156 523392.7288 353769.6572 281541.2425 452925.5498 370746.4408 303710.452 282397.9378 349341.0161 405741.3091 321140.7398 290956.3158 368131.1834 329701.8179 298818.7272 391155.5904 334938.7126 293316.611 303359.3723 Aspartylysine 568120.3159 439831.4212 454549.976 547961.555 329354.8478 461178.2234 386556.6455 426738.7069 632091.571 406320.5372 437630.1894 340847.9767 456826.5422 679243.2452 299577.3752 452661.6548 525157.7419 433779.5988 434814.893 362196.2471 436681.6269 297709.0371 589182.042 426310.5777 432631.8379 358746.876 432862.8356 277598.0218 Aspartyl-Arginine 219284.4155 183684.2545 180761.5162 228841.8333 115373.9817 223059.415 155289.516 184580.3572 230616.5679 158471.2874 168334.3549 157167.5221 158684.6346 251396.6364 123557.343 180042.7555 220263.6477 178612.2802 193932.9655 130418.6193 169901.9018 102737.4569 242392.5609 150323.3848 177356.1654 137863.1635 189050.1126 103533.562 Asp-Arg 177518.2633 150224.2592 170395.7232 154095.4836 202978.0571 352753.9328 162075.1995 162736.6714 200665.3603 192615.3786 158696.3929 174519.5936 306387.4484 174461.8668 184343.2971 365655.516 150568.4295 176690.4224 186855.7051 198523.7082 329618.383 187367.8778 199876.3146 198264.3331 181056.3001 198066.324 302058.6773 204052.5403 Capryloylglycine 79334.64705 358199.222 378636.4755 89178.56522 296559.0825 411279.4489 293156.4879 294445.8681 87237.03856 320475.2463 350070.9461 252900.5313 343133.9452 105720.1121 285513.2659 318017.8534 69834.77338 317209.6083 322982.5233 291010.0559 331710.3412 167967.0161 79732.88991 293621.3776 360058.3721 317257.348 308557.0238 152714.4374 O-Propanoylcarnitine 5915168.195 7239356.344 7188866.831 6699409.78 12022186.66 7212022.846 7440438.788 6522068.537 5789509.714 6773000.787 6184572.102 12827124.98 7226096.179 6755553.217 9048686.349 6660660.624 5723681.093 8527342.854 6412895.513 12172827.28 8323566.366 7294369.553 5887185.456 7090816.147 5772218.296 10309313.99 6590982.439 6336378.922 L-Tryptophan 7901042.084 8758209.293 9124330.978 7021496.789 9768026.662 11925185.41 7744061.985 7345242.236 5873206.621 7780074.344 7491404.875 9834129.148 9749148.64 6232192.818 8392984.439 9500959.516 7363955.992 8949488.54 10391666.68 9183010.057 10290954.78 8889590.088 8728338.162 7274388.895 7146138.894 8993231.35 9461442.532 8027259.683 5-Hydroxytryptophan 1096501.042 900952.0528 936594.6719 1155172.787 977651.7331 1144076.995 700148.2157 643177.2714 1418939.843 907633.2625 913282.4357 1052926.579 841488.1291 1825397.861 1071960.415 870129.8122 1176663.743 760501.0993 808920.0719 1108544.233 1055058.573 784728.5903 1179312.701 665997.9029 830158.0226 1129216.724 976342.2867 1005504.959 Nicotinamide D-ribonucleotide 490512.7415 570645.2587 595943.2356 456898.7405 968876.3907 834302.8011 481263.5841 664555.8839 694366.4596 557123.6222 780548.4532 834251.7122 792269.9021 674686.3208 877048.7601 844968.3744 660924.073 563181.1296 776090.5675 907813.5099 781299.1714 613724.3153 739304.0032 594761.5122 867731.6342 926639.344 798941.9038 622389.6523 5'-Methylthioadenosine 3464264.941 3535826.69 3375062.379 2936014.726 1590396.459 1882694.801 4200881.525 3133816.889 1989557.371 1919929.905 1203726.711 1771159.974 2206458.306 1782745.903 1167753.792 1690411.617 2300291.51 2304352.514 1977601.751 1350520.819 1821382.655 2957355.528 2095991.869 2441872.428 1232061.299 1586130.181 1783240.3 2938804.115 beta-Citryl-L-glutamic acid 148035.0653 172188.434 180245.4903 135433.5913 184027.6158 349957.3325 185981.6412 208110.0255 152245.1718 220151.981 250371.5926 228873.2107 399764.7374 177982.4554 393887.7595 308820.8391 145731.5157 260649.6059 186350.5157 251784.6994 160458.2955 216587.33 132557.2864 244977.8199 245307.3209 403613.4354 277768.9642 219768.2618 Methocarbamol 1003184.157 2603133.856 941924.1798 655861.4682 1741456.601 3104641.045 1815751.487 834750.8454 313044.9963 2806148.16 1126238.161 2043006.659 3398890.657 300133.5092 1490116.685 2673383.947 943266.6215 1870754.226 2410807.164 2090329.825 3769042.892 2520624.59 1107973.87 2345583.219 408581.8844 603390.5298 1937721.653 1525186.237 Pentylbenzene 751407.9403 1161866.191 98700.22977 957183.5673 833726.1787 353587.686 502375.8437 705214.0159 855727.5914 1591740.332 750301.4044 342737.684 582329.6849 258198.1966 710103.5296 356002.0327 765124.0502 0 350738.1033 549268.7106 809214.0007 311761.2039 257904.7739 990503.1947 250699.9719 350403.2548 958960.8284 1055601.454 N-Ribosylhistidine 146370.9426 206236.3885 192523.7638 151880.9141 161540.2885 165854.8295 210192.5932 157377.1379 122557.9512 183947.6892 171651.8203 181826.2224 206856.6234 189905.6336 191232.1219 167489.9163 122567.7387 202106.9435 186700.8394 202527.3716 178729.174 178355.6691 181156.2776 209071.7822 206230.4797 226528.2105 182244.7511 153266.9495 Ala-Asp-Asp 81330.98045 92507.84104 92158.42145 65910.119 69870.30939 91602.09758 81196.58984 87907.92639 89003.54997 97880.12371 89744.6789 69699.44044 102409.0911 80698.24283 83752.21579 76167.44815 86857.12613 81789.44701 89075.59608 74619.80384 75865.02147 76440.43704 78507.25507 95749.79077 91899.55105 90928.37785 101952.0039 60640.10156 4,8-Dimethyl-1,3E,7-nonatriene 318680.1422 374776.7359 97335.59793 308274.2469 329216.4817 331896.2546 279830.3284 133673.0794 270741.4182 378543.126 216533.2052 321528.2555 272382.9942 232611.3262 442081.317 223387.0145 365446.0679 0 116623.3427 145354.4026 367921.1418 275927.48 144427.2489 167611.5772 248638.4297 430113.2163 330702.8441 362155.4575 Ophthalmicacid 133275.7769 101370.9127 165594.6316 127996.4915 364788.1511 125745.2859 112412.174 141761.8692 82927.2876 70780.98911 123848.1499 384424.5707 112654.6481 121219.7725 356983.1348 108540.1177 165584.6454 102719.318 117969.4761 365315.3116 98812.91074 83743.92586 77530.45278 86514.64239 139403.9499 341601.5866 127317.2882 68824.49481 Glu-Ala-Ser 549392.9258 237535.9183 287284.3304 363359.0769 381520.3794 392874.6323 211670.1946 260034.7143 364944.025 131771.9395 222933.298 444650.5503 401589.3019 259597.568 419808.3526 330722.9575 500272.811 224837.1933 225780.5715 405094.2069 405097.5233 225433.9262 486383.4496 264968.0312 264931.1551 368512.986 271495.8088 236016.2242 Ala-Asn-Asn 128361.5734 166360.5353 134987.6163 130003.9088 132610.0234 155939.0138 127868.846 106893.4284 132235.3246 110392.4275 117720.07 149541.1617 154879.6916 141155.4113 118137.0959 154263.7553 139412.0019 147820.2879 103942.9752 124855.2123 125405.8421 115743.291 151785.7392 131285.3848 116207.0155 177262.4963 178222.8495 153617.1154 Mycosporine 1310611.601 1612335.349 1962781.979 1343244.625 2045328.127 1839253.082 1423954.399 1469408.902 1417492.675 1553335.437 1596865.522 2041184.139 1636059.803 1470229.483 1706436.188 1509227.599 1439297.229 1492551.162 2054528.521 2101615.139 1948446.247 1240253.771 1681102.11 1497936.412 1647121.421 2083717.812 1856988.039 1394442.887 Lotaustralin 6181936.273 6099902.582 6248784.246 5524620.607 7718790.299 6521160.695 5266838.268 6648710.645 6475409.238 5544009.281 6647257.989 8123845.818 6632320.88 6343204.585 7671712.339 7413627.501 6251448.892 6101450.587 6142094.999 6459378.392 6328906.543 4772494.318 5307265.626 5370987.989 5731900.305 7384685.905 6780429.954 5180210.068 O-Acetylneuraminic acid 427904.1159 477244.2158 304878.3216 379584.0087 446299.9001 516877.2061 425643.8409 544482.94 424480.4949 568844.2854 421585.2054 468682.8815 451180.3965 467048.0222 422351.9843 444540.5387 469772.9549 395638.6833 345032.7141 340464.28 407485.772 493320.454 421745.8298 533552.704 456131.7354 386172.7815 714989.6481 488475.4688 L-isoleucyl-L-proline 8486304.46 5341635.282 5506929.133 6892661.986 10382797.57 11232755.29 4515960.282 5039200.27 7474740.493 4815726.782 5802802.083 7838798.596 9522424.253 8172189.666 8524124.821 8853166.822 7363955.992 5734352.277 5575580.651 8186404.314 12182674.41 7696665.783 7393080.922 4960555.861 5265162.7 9212578.456 10722968.2 5977178.475 Leu-Pro 3056916.84 2059188.954 2584697.07 2873285.382 3880489.647 3530189.94 2094705.314 2165545.054 2901763.676 2088095.578 2177930.823 3676247.961 4233366.39 3358311.939 3504239.191 3690884.168 2939617.592 2179759.38 2284370.773 3553072.811 4008802.086 2778788.937 2844774.573 1978733.421 2256350.249 4347275.391 3799748.961 2465408.332 Glu-Leu 547889.8531 249242.8588 317049.4533 471037.6355 769968.8855 947261.4271 192134.593 277204.8116 650526.605 240937.5327 303702.4733 705690.4269 751699.5093 697593.2006 858933.0278 813153.9256 564985.7616 263381.7856 314886.3047 818973.2265 775282.8409 217183.3874 655061.779 212340.3893 333859.455 956629.9427 795975.0407 261432.6529 CDP-ethanolamine 270768.575 263731.9262 295659.0146 236505.6722 95802.51507 32869.91327 258807.3637 273283.1805 397451.1388 319664.9694 423912.6411 73649.55471 35968.17375 400789.4871 110244.9857 55942.96658 310322.5055 294290.5012 410960.4886 111558.4006 48666.03629 293365.8733 425395.6611 342441.6275 464850.7624 158531.8757 68893.12147 341998.7338 Lys-Pro 151497.5324 119468.4952 220360.2486 84199.42216 47541.86736 0 228883.6529 328554.0704 208275.2383 197149.8247 286865.52 113052.367 28613.42357 189126.4781 98865.57618 72500.73341 107433.1345 141185.9651 168524.6383 24045.19351 0 103827.6452 141890.981 149795.6008 188187.1756 23080.35654 0 104821.2462 Leu-Cys-Gly 478812.7522 821175.7675 864040.6186 367621.5764 827369.3621 1333601.659 785560.7798 1013468.821 278070.6839 739502.942 1250797.816 911210.1863 1379485.45 314623.2891 1125454.052 1377111.899 293560.2551 910707.658 690433.1737 874722.6399 1156432.518 423259.8693 410795.1811 852800.5792 1233908.642 1159153.4 1265080.896 729317.2713 L-a-glutamyl-L-Lysine 306197.7073 126574.3035 342220.4756 377260.7548 123789.6085 152393.7235 134228.9541 308168.9652 674194.1825 191059.1565 386531.5759 132364.9176 127649.4433 611432.5977 168608.4286 165050.7857 232143.0393 171885.9032 101850.4015 171855.1726 142754.8738 74789.14783 271813.3266 238791.1337 534379.3338 307126.345 253515.0819 261311.42 O-Butanoylcarnitine 745252.5347 1062495.935 860837.702 735056.9865 1660030.877 1453612.589 731013.1792 833131.4886 817741.4928 805399.1865 815346.5305 1584826.031 1401081.042 977323.2132 1450727.032 1333085.388 783432.2301 847863.094 934838.3721 1727150.675 1344300.329 823890.4559 779832.9799 870987.7322 822936.9804 1780445.761 1688684.571 699987.8099 Hydroxybutyrylcarnitine 882706.4334 775940.7972 776001.3315 964381.8094 1293672.499 1480309.906 701003.6798 652400.0621 850796.3092 680485.0365 704516.63 968104.5428 1378331.706 947329.1412 773831.4441 1360029.335 897157.685 863991.0112 769917.7069 1069575.346 1491460.131 635370.7495 712330.5387 659127.7776 702628.4541 944418.9807 1348209.13 617244.4137 Lys-Val 4404232.165 1606826.371 2217145.101 4687121.592 3092027.855 3048664.994 1756993.714 1634313.548 3998632.202 1901060.447 1903782.527 2847179.565 3507890.296 4652007.452 2542577.755 3213279.571 4099629.499 1621609.225 1805740.435 2697969.778 3740035.264 1841176.007 4374566.419 1463777.237 1896084.541 2932771.891 3279674.491 1426402.934 Indoleacrylicacid 2649749.622 3143953.71 3925452.254 2163862.012 1299505.821 2959058.189 2637429.226 2407956.727 2268340.335 2776097.915 2595972.452 1332291.295 2678158.771 2565021.143 1319013.239 2871717.017 2277672.682 2682899.415 2911644.95 1279221.508 3023604.908 3020490.725 2458882.554 2908528.741 2894898.571 1414995.66 3175575.846 3045898.02 cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene 1386502.299 2001088.968 1529332.433 1356173.922 2523489.256 2667662.052 2158420.612 1530820.51 1891176.399 1894193.003 1522404.469 2367374.186 2568518.636 2160827.986 2171847.993 2278883.595 1261219.001 2130122.224 1602131.7 2585369.346 2383047.833 2281677.917 2362778.047 2066442.366 1710878.584 2759607.952 2683819.472 2498271.141 Dihydroferuloylglycine 1198329.471 1000973.486 879092.8616 1336031.647 1000699.068 948370.277 1092032.833 630596.1696 1621395.118 1218601.44 748059.0831 831834.3336 1022322.933 1452715.83 749275.2437 864473.5024 1513842.883 652228.2239 945424.9703 1112474.152 1328778.202 948054.6018 1537108.022 879068.4165 639874.3731 888457.0449 986866.3894 959141.199 Thiamin 736963.0708 475259.6121 895158.4582 619100.1476 1076627.715 647269.2029 559592.5003 854342.6169 755672.8573 816680.0396 926884.1849 976546.8399 652004.3091 771673.2177 875939.9682 745358.1469 736826.8645 587701.3034 908154.6083 945090.2129 800576.9764 602498.3458 929358.9469 689896.2442 881362.4024 982487.1279 675661.9358 587421.9008 Cerulenin 370135.3815 4545127.666 5512967.781 368747.4315 774046.5243 8616908.166 4314645.279 5044114.3 324687.4702 4128862.047 5328750.331 753658.975 7131852.142 377493.2675 898341.6961 6634587.688 396070.3275 4893516.59 5247881.198 704551.7645 9080254.217 2594967.721 396308.081 3982124.277 4244915.662 909761.1326 7849493.063 1891420.112 Glu-Asp-Cys 171012.5462 178956.4852 180093.7811 192905.3578 159768.4248 126711.8149 163054.0114 186628.0612 258755.6066 195225.1649 195353.829 158298.0684 120138.5721 276074.4436 250985.5402 132458.3784 163743.85 192169.6868 183174.9136 233862.8362 103310.1194 180727.4026 200936.96 205659.8116 210523.8792 252496.0289 106471.8796 182889.6396 Slaframine 2171518.2 1841706.303 2084576.867 2171821.91 3510107.593 3367703.519 1917770.305 1936517.076 2156536.036 1972461.346 2067876.065 2602322.22 3420027.794 2565263.709 2638570.383 2976337.337 2190433.864 1872270.996 2071222.944 2590353.799 3292500.557 2456502.593 2111736.494 1634043.158 1964926.772 3616632.374 3391910.327 2163537.869 Glu-Cys-Thr 343838.6742 253493.9176 270634.1026 332306.9301 305512.495 258551.2191 195837.0088 150954.6219 339928.9372 261621.2211 383550.7743 315308.1243 278059.3463 333246.3628 290957.9687 259203.4276 282389.6442 299352.239 369797.8594 339572.4514 254922.5566 186981.8383 305927.196 258869.002 179507.0139 338249.2774 213312.7993 210804.8201 S-(2-Hydroxyethyl)glutathione 343838.6742 345956.1095 270634.1026 130795.3571 407822.072 325677.1261 357158.3613 249410.6287 339928.9372 261621.2211 383550.7743 396547.54 398331.1308 333246.3628 337606.7336 403780.5227 208628.2783 370013.807 369797.8594 394101.8236 254922.5566 453043.1497 269542.5089 273163.1609 232167.9727 338249.2774 283649.6887 216268.281 Thr-Thr-Asp 337959.7365 326042.0774 308694.9532 334563.7133 434257.4345 602930.6423 358177.2044 271179.3187 367561.3586 334862.0612 306832.7267 368725.1274 568376.7827 362875.9133 368739.911 626207.5669 332646.8211 337103.8306 325927.6261 430086.365 584081.5828 370975.6382 423025.642 362441.2861 304405.7257 433736.6934 616808.3466 375184.2766 Tiglylcarnitine 101241.738 109540.4786 94324.89707 107788.1286 99729.36425 135542.4748 109948.3573 114681.5124 133705.2769 118510.1431 147590.4165 81706.29749 166657.4331 112738.3514 76397.88364 142256.9627 90650.10461 84089.71225 90428.92635 87918.84573 143033.7488 96792.8227 107633.6667 88834.57775 98974.54613 95600.6654 136307.3998 91988.89488 Avenic acid A 557672.8338 475458.8721 458517.4356 581658.3784 652166.1424 670579.1417 428664.7283 395647.1197 608541.2792 463679.3223 419778.6565 771138.6051 656847.4254 660962.1033 635851.6815 575589.4057 521287.4726 517709.1793 446035.6549 638314.7218 730429.3169 626160.9636 607786.426 443734.2276 508047.6969 664518.9125 657746.8258 513283.3364 Ala-Ala-Ala-Ser 950094.275 752386.2587 702611.6416 883864.808 835326.8031 793298.1957 729646.3134 655441.2931 783459.1187 689066.4552 613289.5037 772759.2767 720082.4629 877179.9937 654801.0978 739609.4812 727451.3547 689283.3279 658958.9744 761714.4894 755538.4426 752277.0575 811099.8436 630730.5612 655977.2386 752717.8355 728011.6593 639676.7924 Ala-Thr-Ala-Gly 679990.3386 617791.7405 515456.8208 691583.9367 679845.861 929840.847 621553.5341 502470.6872 689472.369 631640.7235 588871.0354 772782.7931 801950.7969 762548.2718 714760.4065 830717.7448 658505.8154 643052.0432 631730.0869 677857.7241 985167.951 664973.7084 688665.3895 558311.5776 643810.5681 804987.7025 889115.0579 624817.3559 Asp-Gly-Arg 314580.8822 358504.2567 329639.3365 363442.1351 406172.1806 376193.63 299074.6374 354469.0823 364628.3921 361365.8261 331454.3869 366327.3903 412001.0526 397987.2619 334511.9025 386638.4885 371410.052 346206.7164 313881.3893 387004.3445 401844.0493 319830.5304 392156.7143 298893.6542 320921.727 347436.014 413820.5436 297957.4864 Lactose 65972.06106 55018.33153 155700.2624 65357.98135 73024.9007 97806.86649 57938.0019 59478.51455 71139.94113 57919.93935 61729.49493 68759.01844 103404.6356 87458.95953 64775.12675 99975.79211 69487.52024 57183.68971 61164.67867 68473.33805 106124.6554 71990.37874 59633.31115 45669.99114 53999.36421 63831.21314 104642.7331 54510.44095 Lys-Asn-Gly 75481.71163 66832.48237 88767.98076 77945.6852 76995.80846 99864.01506 84522.73797 71642.22186 77234.58692 63149.20819 60181.24165 79283.52416 133666.8975 116631.8309 56360.09434 93991.18292 82769.81158 69684.78224 79133.8199 70078.41832 90140.97823 51426.62879 82753.62723 79491.205 70651.43002 66508.43597 92723.82326 51981.62058 2-Methylbutyroylcarnitine 379607.5102 570636.3503 508374.2317 479651.2889 511129.5417 874418.1631 522895.7813 500861.066 451951.0055 568297.9272 481966.5558 567607.54 910082.3643 553718.8762 461886.0555 967128.3109 386426.097 545360.5661 538330.1115 479852.0507 905212.7184 503057.7619 511095.3604 474118.6873 537769.4883 503406.1782 798934.8077 563670.9025 Procollagen 5-(D-galactosyloxy)-L-lysine 110466.6161 123671.3354 162442.5036 113456.2158 108649.4553 167978.2098 111012.4659 119858.5329 110814.3686 111848.0594 135196.0711 116684.481 157739.501 128543.2037 136760.4747 166679.6582 119267.8229 147756.7814 148374.3167 120242.5628 160190.9718 143126.6863 120651.5948 127056.4723 150664.0049 127211.5766 165349.3633 102383.1883 N2-Fructopyranosylarginine 76580.65609 64370.59106 145419.8026 138599.8576 335231.396 191426.0214 46013.72304 142007.7033 56101.75942 45862.34051 15472.63951 234578.7426 236742.8181 66215.78781 304538.2109 156523.1909 206342.5127 94438.85119 57262.15364 234993.1162 282570.2754 150024.9108 50094.19834 189144.8328 55918.94148 144956.8832 126912.9649 183885.0889 dibenzothiophene-5-oxide 196338.2667 231073.0628 173612.9139 205259.8907 157579.7657 143569.0021 260175.9951 148572.563 203930.3371 205458.718 160495.4065 202381.3005 162067.2326 182425.4218 168335.6669 170779.5786 220808.1749 154045.8814 159675.5286 150422.3318 151008.6357 256440.4235 172534.2793 220329.733 143012.5861 204808.5514 233597.6941 237832.4063 Formyl-N-acetyl-5-methoxykynurenamine 483103.96 1041725.455 530471.8751 499676.2837 90402.4784 320455.3134 1059716.199 295302.5229 361547.8629 425162.0506 306209.6693 45940.37037 285289.8232 499093.8246 68060.72605 206030.8263 497718.8034 588680.4176 324192.4854 82208.7564 213148.7288 740144.2757 436972.799 539856.0908 254620.1454 80595.02707 215483.6309 582146.0689 6,7-Dimethyl-8-(1-D-ribityl)lumazine 173058.3468 154800.8126 195553.6984 122472.1054 27787.83452 0 141161.0407 263536.0519 238460.3093 207293.8932 299245.9026 0 41122.425 120011.368 38888.27407 0 199219.8903 182954.8534 277126.2003 39608.06254 0 151446.9852 195998.8757 177119.3695 290219.4312 31201.07766 0 153879.3309 Glu-Cys-Gly-Ser 95892.09688 61265.43155 74169.51775 107108.384 146581.781 179120.0596 75711.34343 75852.37933 120874.0058 80863.34718 79967.92525 181514.3741 228019.0305 102585.6478 172148.0203 222055.5756 106330.3752 79501.0678 100252.3207 173803.6703 174204.9727 62047.95128 122038.0539 89638.99003 72283.89661 192927.1356 230717.7799 91706.41505 Asp-Cys-Cys-Ser 459443.2653 265304.3521 439430.8559 571572.4652 848202.1552 198046.3987 296323.5765 795552.0262 619206.3415 273227.0292 454657.8349 402273.0698 256330.6715 429621.4366 253583.7795 320232.7196 420643.9762 336669.2052 164740.358 253856.5715 141576.8527 430072.4835 271539.1408 460431.2112 376385.5375 448563.461 260749.3402 645534.3731 Glu-Met-Ser 1360857.473 621198.641 421271.8474 966990.3921 2351608.702 4136095.532 589952.9231 529839.6297 484714.2362 464117.9886 696664.3254 2500426.924 3881991.202 516983.4907 2451244.38 4037755.563 1182575.05 623124.6033 800237.062 2470283.451 3539001.462 585619.5922 1689892.372 585233.0587 503227.9048 2228144.72 4141436.343 485613.0746 Ala-Thr-Ala-Ser 63619.18628 48823.8975 46621.42581 53971.7426 62820.98969 81227.11411 52069.97038 53268.26263 46464.71326 54511.99612 51392.77234 66239.09522 72528.7299 56653.64682 64101.54672 75328.41035 49767.53761 60283.82209 59161.38651 84586.99028 74630.72173 66696.37302 72601.94578 47436.08717 54145.63162 81158.70344 66824.37268 75137.97486 Lys-Thr-Ser 281798.8733 515924.1066 449923.2144 281574.8242 527379.8152 272780.1292 499849.7603 353434.8912 284040.8524 469071.9267 451061.0827 612917.2211 192279.072 348269.3315 539983.6364 193493.7884 292718.0482 474321.8373 458284.2616 500171.596 195172.5212 526055.7588 309462.6152 392045.9541 509636.1967 663197.5747 186040.6731 434287.1375 aeruginosin A 97067.51406 56366.56984 48265.25266 67986.75489 75544.4795 54607.69603 42055.78921 59081.06116 106047.6167 54424.6292 52004.90309 34095.87332 43206.11954 111079.7567 59626.03285 56587.98704 84799.13739 60763.82152 54588.57593 88247.78122 43986.60768 57586.36371 86094.21309 43512.69308 72399.27358 60544.70232 37964.53368 63150.20837 Hypaphorine 28824172.05 30482002.93 38211592.16 24220943.05 13661575.75 29312875.1 29704383.72 27544658.38 23107863.08 29720142.25 30300057.22 13254695.81 29474170.31 26893933.26 14425442 31957772.92 24497913 28621477.5 29068581.13 13952480.4 34731972.38 30369944.74 28229490.09 33759731.15 28322311.95 16743495.77 31608226.53 30584532.41 N(alpha)-Benzyloxycarbonyl-L-leucine 43677.67393 157471.1944 220510.368 61673.97028 120417.5047 194366.373 178130.6258 142663.6599 70788.70374 169797.8292 188280.6385 114959.9899 186520.4733 61618.07792 99702.33378 168411.8176 51081.65743 191486.8662 215813.5237 121731.4317 189277.3671 132350.5883 63672.15182 155771.7273 173050.4733 134849.597 188987.5839 120419.4211 S-Adenosyl-L-homocysteine 786676.857 586745.1765 734800.5532 672581.9305 508064.2256 603003.7321 556743.6945 641997.0069 1146751.398 741660.7572 1087568.716 492748.3495 547679.0662 871560.9633 495844.8984 499905.176 940830.9566 810153.1889 989404.5399 422501.083 454740.9283 837886.1243 1082148.31 876821.3095 1162922.324 488279.2249 459950.2885 928127.1642 3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene 11778405.33 19834768.1 2213681.035 16555272.25 13183420.6 5481057.949 9524775.214 12854173.91 16084885.08 22399051.49 13578171.34 7023938.379 10731620.98 4140876.735 13245178.57 6624510.913 11301120.58 2007647.629 5105026.675 10393174.17 14301400.39 7065755.564 4236730.626 18684126.74 3745118.641 7147591.425 17170766.08 17412432.91 Ala-Thr-Ala-Asp 109499.6186 103880.2913 113766.1333 121371.2423 113282.4585 102006.0886 106074.0365 106026.484 119635.616 122692.5205 105064.4869 119149.1597 99530.95494 125598.0464 104181.495 101380.0065 109272.7906 101682.3105 127803.995 102015.4891 100663.8874 103885.3334 122187.3842 93473.00114 135556.4158 109897.2186 114756.9495 93761.39791 FA (14:2) tetradecadienal 3299764.147 4721984.247 1563810.515 3778077.713 5207908.458 3202052.115 3156983.516 2721107.991 4457005.362 5022009.845 3394408.055 3120421.2 4355490.725 2919771.811 4627330.995 3092638.978 4325056.233 1596138.115 2163957.861 3220523.271 5228295.362 3091039.839 2102086.372 4517896.021 2408577.595 3913682.827 4892967.484 4522654.35 N-Acetyllactosamine 1790844.712 1183330.995 1237830.519 1659730.46 2110248.789 1471331.684 1126746.905 1013156.252 1374049.326 1118656.023 1266788.789 2005340.341 1554346.728 1543522.045 1927284.787 1363129.293 1747145.04 1195455.582 1326033.191 2010501.171 1485212.916 1258586.841 1365013.01 1078833.005 1126916.929 2388210.712 1224298.311 994901.1937 CMP-N-trimethyl-2-aminoethylphosphonate 4015676.107 3669912.084 4075149.346 3379501.159 3703790.485 1956813.098 3361414.856 3833487.305 3558851.054 3991558.476 3708575.169 3785369.026 1708420.214 4222678.868 4237460.803 1521948.268 4059514.167 3635147.158 3712144.875 4307150.274 1584526.21 4774813.923 3682160.327 3811698.177 4349702.643 4187950.427 1600086.046 4917216.47 CDP-choline 409896.4156 277536.7047 393715.7112 386173.7478 352717.7647 136201.0889 314873.2024 457118.2489 559727.0512 373602.4792 525995.4904 293621.6648 112305.6461 545113.6069 267759.1532 128350.0118 451135.4476 323332.1455 508137.0537 345757.1686 117539.2679 431181.1869 572487.4243 335820.0641 485364.1556 377172.2842 146756.8513 424324.5249 Asn-Lys-Gly-Gly 143133.1728 114448.9599 114203.7383 152584.7446 170183.199 133629.288 107408.9554 88063.78521 147956.2703 91772.47376 127115.8991 159359.5798 142594.241 188957.5088 139830.051 125050.0704 133108.7678 91013.56768 112044.8547 153676.2274 123259.4143 125530.9604 167747.9456 127491.1739 136636.8903 208361.3348 134821.0553 163681.0702 Lys-Thr-Thr 177329.9506 300455.5217 268145.0439 193985.1545 289614.7115 174674.4899 246276.9366 245280.5921 254951.9183 264895.7478 274840.4774 295959.9206 148029.5803 285112.9782 323309.7272 146504.4021 242188.5507 246360.9771 291508.8506 356308.8431 147599.6033 293405.8397 258748.636 249540.646 330353.5035 311565.9076 125039.5444 279181.0702 ADP ribose 1'',2''-phosphate 142128.1904 71548.3246 147813.5743 163543.8155 131204.3753 72292.40337 46715.85044 130717.1438 188746.5218 175751.867 255857.5417 147357.622 85657.44174 170672.6523 184122.1412 78441.52663 196383.104 105045.8948 152523.7755 156633.933 72740.81106 55753.56315 163321.8403 145663.0659 192481.2101 191281.6325 87823.99511 90749.33743 S-Adenosyl-L-methionine 1728908.406 1582129.186 1528574.008 1618643.27 861683.3127 938470.2573 1477046.243 1587614.271 1531873.01 1231764.587 1535386.505 814432.2898 961924.4068 1433694.78 637327.3386 803704.6095 1290835.501 1430942.904 1482328.071 799426.7625 731223.3189 1262078.94 1311133.116 1051914.331 1529063.437 799330.6493 875239.2392 1161620.953 Glu-Glu-Pro 399792.4551 152510.0204 365203.4902 166022.265 116511.0731 17387.3005 399266.999 582825.7377 587743.8248 696805.2403 1145051.035 286179.3491 140620.1093 592564.869 791294.917 280792.986 422137.0912 549543.1327 684470.2089 180955.5956 60516.05771 253653.6917 319750.038 522657.4724 668292.5273 325572.1342 107281.0629 223328.4361 Ala-Val-Asp-Ser 103994.1172 95990.04091 84375.0647 106392.5356 100946.5466 95847.48159 107494.7944 108560.8796 115201.8537 110761.3418 86631.35116 81863.66358 92657.18521 114451.0171 91410.4094 115823.883 88384.36096 102058.5742 72129.12676 109630.8806 88474.30233 64881.71177 142714.8654 95375.85139 90549.57002 116029.9466 78775.43395 81393.36178 Leu-Lys-Ser 54302.40937 38764.642 50245.8762 55139.98741 64807.01458 74452.36461 50860.4961 40532.52382 59226.80174 48017.90876 37399.77282 62745.66336 51674.37281 54688.25261 52974.36216 55481.40304 46339.03737 39578.8921 45515.4315 63879.54729 57818.5542 56969.2446 61396.97852 42400.28462 60993.51449 77709.67587 60858.86199 56337.10412 N-Butyl-beta-carboline-3-carboxylate 239801.1996 232639.1026 181379.1366 196119.8063 166805.684 285870.3283 281444.798 100871.4874 152645.8544 310749.0356 152738.6881 223514.5902 262648.252 181835.1553 180283.1909 255774.6923 239719.985 207229.3516 244356.2461 211425.3925 382374.8492 216013.9553 306646.5467 313619.4324 108086.9181 143579.2577 231653.2143 264042.0932 5-Nitro-2-(3-phenylpropylamino)benzoic acid 1337435.09 807827.2798 816507.6929 1056355.285 759030.4887 1076154.12 822986.588 637236.6485 1547367.739 1061788.252 629889.9469 1090727.047 855885.7889 1740647.796 976598.0797 872383.3211 1043991.96 661627.5615 869077.8165 1123314.909 1084325.651 906714.6278 1529947.738 918905.7012 777844.844 845654.7474 863072.2621 1185648.87 Trp-Cys-Gly 122876.2932 138439.1279 390039.1588 57125.03984 211281.8404 370428.5722 148352.4856 296555.4882 64363.76442 238441.8796 256922.6631 225365.4596 262367.6098 146236.9229 325741.3157 357841.1342 77370.87212 193136.5983 201854.3733 215493.7462 233525.6706 139328.8429 146151.624 177172.8583 427909.4857 439204.834 374696.2084 165589.3189 Cys-Phe-Gly-Gly 458814.0167 515573.2416 2455009.083 469231.5326 2144073.997 1351375.378 642043.7068 3370460.015 514963.4012 536476.9478 2536148.066 1877896.441 1068795.292 886889.4837 2695881.681 2332130.715 361268.3216 1214269.771 670643.1924 1504648.121 625895.3967 497253.8517 574085.0641 751751.3288 4114133.453 5150185.237 2744661.98 951465.1806 IDP-D-mannose 33168.93931 0 0 32838.87668 775860.6108 3038518.393 0 0 50707.34064 0 0 813248.453 3282236.804 62365.00909 996638.3791 3257111.384 37379.37056 0 0 774529.4155 2353491.417 0 42328.51148 0 0 1020873.603 3226044.932 0 GDP-3,6-dideoxy-D-galactose 129834.0112 252378.1314 114621.0727 187284.8388 317226.1649 274115.4854 249266.1925 251726.3588 195076.2993 269431.0927 70213.41686 518208.0102 153050.3919 203450.6318 204292.3516 244395.1565 174652.9858 244129.8316 347587.2955 421912.2403 308124.4045 434198.7271 154603.7982 288975.9062 128859.2872 221930.9236 190993.0812 320125.972 GDP-L-fucose 68000.33812 79605.60882 40487.04996 50085.00292 98075.61985 157776.3339 68495.57578 66860.48797 63835.92013 58207.26085 68301.00273 99959.1015 172075.9216 63317.53351 91083.01947 152421.3699 52393.70386 72468.9056 54255.60815 126075.2535 101915.3072 70134.47787 70232.94653 51258.02916 62305.06556 103645.2662 136255.11 55667.47894 GDP-mannose 151458.9302 140647.7852 128083.2454 123967.1931 276340.8043 130285.6319 156684.8477 168393.9129 124068.8826 112010.1965 124738.7158 307412.4053 129390.8047 129834.7579 332187.5622 124016.7736 113900.2919 148760.3536 128308.3726 272185.5749 75114.29847 180508.3671 138755.4017 110910.941 128253.7298 346877.3872 117732.3979 119179.4619 Glu-His-Val 368013.1424 212756.8136 491933.708 222187.9384 108028.0137 0 367141.819 524352.2667 622544.8047 410942.5478 734623.215 229715.1244 134609.9528 533129.2765 453614.335 203096.7752 407959.7443 342648.8198 523712.2663 182298.6775 37119.87529 208907.2296 363072.6973 330710.2462 513954.4888 176048.0902 91581.6935 185853.2069 Arg-Asp-Asp-Gly 174919.2411 186296.9593 211922.679 142749.1837 176824.2084 183068.3057 176236.1767 208766.3878 162465.009 181030.6104 198436.9894 152302.9018 193141.2505 200892.3185 148846.1981 190362.7229 147324.0167 192651.6585 182669.6692 151338.9533 139032.6199 135160.5596 162995.2648 174564.4605 212080.9507 178744.0946 159394.9841 151924.1397 FA (16:2) 2237004.487 3239480.872 1021829.264 2914089.941 3400288.333 1898449.318 2258676.943 2013820.527 3142976.539 3392426.555 2202230.231 1915353.428 3110824.854 1699730.571 3498072.97 2162318.878 3294557.355 840536.0692 1281414.674 2027238.631 3231931.1 2218599.943 1359653.732 3241247.931 1455435.915 2571778.649 3571460.122 2981242.635 Ala-Leu-Thr-Ala 2163752.134 2229050.774 1915736.929 2574634.068 2206379.492 1901217.115 2128213.151 1917924.907 2368229.737 2237868.971 2080039.398 2213285.318 1481180.879 2645060.869 2079316.16 1531727.419 2240306.803 2306606.983 1934899.724 1933769.292 1676028.972 2348979.407 2714777.771 2404127.685 1937768.494 2379090.808 1611148.75 2327539.079 Lauroyl diethanolamide 7228143.25 3069365.107 5751093.465 8696349.234 13524959.99 8539971.486 9766930.516 2187140.541 8684327.627 4017956.673 5421383.559 9905390.953 13603463.22 9137993.899 15408994.87 10724567.94 11884404.22 4079863.286 5632602.114 5517324.357 10593629.92 8868817.402 6062870.391 3645691.716 6687212.543 13087710.66 8690510.177 9112205.823 Hexadecasphinganine 83607.85111 51708.03231 67019.65401 54715.75352 72244.49917 113931.3701 50021.1978 62567.46891 71244.32416 63972.13638 64435.55069 88562.7521 97474.24001 71856.79844 70425.56115 108713.6046 63145.31314 82364.00707 79624.25348 63710.90847 113837.8702 90613.39331 72169.07353 69559.38002 65583.20311 62966.59141 121927.7045 80325.41239 Pro-Arg-His 155658.7707 163298.7308 104412.8386 115650.4435 134725.6892 143409.3826 138960.984 112771.2349 138645.9278 141909.553 125624.3068 122708.364 134519.1804 132581.4842 119523.9566 121748.8806 128670.5033 140068.3079 127143.4461 149644.7458 124904.9975 166031.2801 128597.4419 141557.5824 128748.3868 141839.1611 131902.4522 140202.8319 Asn-Val-Asn-Asn 6460413.623 2596349.893 6027588.343 6763827.182 6830787.875 7050225.777 8394717.138 5954715.061 6760768.692 5917410.185 5587843.913 5394249.301 7252486.142 5963819.224 5163731.876 5989393.362 5797137.648 4733771.174 5690227.767 5579189.014 5751841.632 6619603.709 7226283.952 7569885.176 5888828.86 6850128.234 6790810.208 7196048.328 Leu-Lys-Pro 6311138.064 6632608.212 6635877.075 6699409.78 7923713.935 7924478.046 5860512.664 6775352.752 6884160.905 6053356.74 6139183.553 7122021.703 9975873.027 7117692.658 6557019.093 8493281.991 7067203.877 5840963.481 6545187.047 7077488.935 8323566.366 7580221.537 7063481.573 5413552.915 6205195.64 8481421.436 7849493.063 6386792.878 Thr-Trp-Cys 79853.17583 366277.8114 410797.2537 83469.27609 374756.3625 424379.1689 345275.2708 401255.0697 75067.06252 389341.5714 383618.8742 391241.2969 339487.91 98897.30878 374219.7758 364498.8011 101544.7722 410273.2078 387753.2814 370829.6557 370846.1186 292432.8158 88025.34564 337556.2395 444386.4578 427089.6535 396410.8761 252327.1854 Leu-Phe-Cys 49825.94664 125703.1649 163459.1752 54628.61892 241971.4176 217740.5419 145220.7995 196553.6759 33974.93333 103114.438 194077.0294 235578.1226 144764.0879 35172.13214 180570.7777 274601.6174 0 283585.9419 128359.3107 186514.1752 156303.0742 149529.2701 32078.62702 132146.4309 275820.2482 217023.2378 264178.9817 103794.6569 Phe-Cys-Arg 0 146675.3732 121854.5157 0 116731.7823 517806.3127 124175.1705 106041.9285 0 188268.3584 195440.3438 148107.5857 332183.5588 0 101747.0787 467685.227 0 103737.7115 138913.8299 111881.163 437116.4859 53929.12602 0 96267.48847 123899.328 134599.1871 403893.125 86022.35951 Ovothiol disulfide 0 420309.2278 137267.7486 0 209441.9677 665694.2876 458353.5737 361587.0811 0 143925.6447 316701.7539 184596.3581 636961.6656 0 129630.1364 620579.9578 0 395198.9658 390631.8784 170902.1905 498217.0909 190148.5703 0 200410.7648 170611.4539 126219.1908 710233.4777 29270.88369 Linoleamide 294047.5461 77900.287 223828.9978 34850.57175 143415.6788 301909.1015 93412.28429 26307.79538 123683.8224 38881.23584 70222.4206 89360.2441 123255.5601 67903.43204 61764.46119 67860.76079 68525.21615 329532.9644 151981.9322 280521.559 317296.8564 410987.1498 100440.9521 50933.64744 246778.2209 0 154908.6177 57387.31263 [SP] Sphing-4-enine 139027.4886 121055.9206 102527.3077 148625.2485 667093.5058 1336086.906 129420.2796 116079.8985 220351.9758 130307.4898 155551.257 627816.4167 1504396.322 216146.1284 680238.6026 1470104.789 181714.2153 124896.5899 162094.3667 788740.1235 1516003.301 136855.2454 186727.7563 133382.4375 165198.4176 752979.7725 1680664.947 196959.2011 Dehydrophytosphingosine 361486.2781 134195.5421 167224.4479 258284.6723 334090.2488 258705.2368 159779.6051 0 281608.9339 0 226614.663 277647.5517 366144.9354 217052.1038 326398.5955 293581.471 364033.5645 122352.1464 114397.0445 118074.1779 371129.5219 369642.2217 260769.0056 0 126277.3348 340923.4156 253681.8398 272177.3871 Ala-Glu-Glu-His 285030.2075 220245.0021 371491.675 167381.15 130577.0422 60208.59617 330121.1668 528470.4306 322474.6186 410077.1719 822785.8467 229945.7009 114856.2127 302930.9752 427702.143 180798.0638 286175.2234 396491.7342 578659.2571 162713.2057 59599.38949 142981.5301 248322.5723 318190.1772 455844.6605 182722.0686 86159.8599 109235.6263 Asp-Met-Gln-Gln 0 901746.7314 776165.2238 0 316788.5249 591741.5967 876855.2457 494038.1038 0 592338.7769 597422.9423 309941.9544 456321.3719 0 174190.1424 503825.8063 0 955276.2165 979595.8247 219987.3036 434953.1627 522328.8723 178175.4961 647282.4021 508460.3618 207146.6088 450375.3962 285538.1025 Ala-Leu-Lys-Asp 90843.96315 133779.0979 211869.7821 69558.52436 177800.5948 79390.12469 151464.9253 150773.8501 103429.8583 107499.0101 210300.6031 190651.5182 81293.93011 135915.0528 159823.0579 84893.3001 88952.39035 144261.2568 150383.3467 160059.4983 95179.91049 167869.2573 118945.8337 113466.1507 160680.0418 172550.6691 83461.68426 151193.0064 CTAB 67801.92618 132592.983 113734.0685 78028.30052 142716.1527 158104.2043 128489.2429 98496.2256 84054.92278 119760.2438 125201.6717 150979.7037 134351.2391 94160.96767 134212.0687 136594.7821 69529.11338 119308.9509 138836.7371 158982.708 128527.6879 138909.8089 86848.5005 115081.6786 148587.0456 146023.1843 144410.5668 125354.9549 Camptothecin 269357.384 538122.7326 202752.6918 131750.8585 366237.7296 373467.7875 480889.3533 322219.729 100050.2153 341238.2193 426976.216 354920.1345 398688.2689 112179.6708 359766.0157 421075.1481 206028.7471 625800.7959 516658.8348 332497.7964 249263.2172 568047.4397 245696.232 424548.5663 336876.527 360259.0001 334793.2754 312471.7473 Phe-Trp 1412425.307 533497.035 2189829.204 1688965.815 408596.2564 181809.4293 675504.676 1849757.26 176556.2508 88423.39478 169657.4637 246180.8103 152075.5361 185547.8599 111889.0455 163724.0815 332385.027 238361.1052 401991.8396 147643.4925 158389.5937 227183.1343 153693.7854 153233.821 131926.4108 143824.458 142652.8958 110971.2732 Kievitone hydrate 3255028.154 2317158.145 3053589.25 3199993.373 4818520.761 3597538.387 2418168.698 3722754.612 4424474.626 2529405.046 3218424.922 3435160.009 3385484.822 3763333.088 3119869.354 3303864.742 4165394.365 2155085.176 3092515.77 3344026.214 3276080.431 2563987.261 3177407.018 2925824.99 2127602.395 3893622.803 3776557.915 3333642.083 deacetylcolchicine 224034.1626 239342.1111 223404.1288 196812.7362 212926.9716 197548.2096 245249.1136 186132.1782 269537.8364 222657.6842 183229.0822 234946.5426 200639.699 206478.7066 235982.7937 183765.6066 190617.5958 231750.5676 180264.2705 224560.3669 204362.5897 213924.5048 212636.3242 199193.0514 173222.2019 285541.6073 266463.5259 266736.4811 Glutathione disulfide 22678917.09 13566637.92 23004373.86 20806820.76 20014208.47 15387336.01 17435181.75 24125321.48 28318459.65 15165116.58 21069576.21 19953305.52 14359211.18 30459979.66 22359435.11 15547024.66 16769404.73 18743268.45 13761936.96 20003300.98 9231591.787 13002967.54 21781528.57 16198255.8 30289139.16 31512867.58 15698986.13 18224411.65 Asn-Leu-Pro-Pro 214091.7437 40409.56666 142645.2457 42176.95912 37966.11403 0 231398.3599 284826.2128 264161.6241 136862.576 235350.1135 224338.2876 126649.0101 186353.7725 229613.2028 148153.4507 202055.6513 144881.9428 223181.1408 81054.67356 43913.43656 134284.9606 145610.2679 85225.92383 136690.8756 94385.8766 33064.17992 64350.3651 Asn-Glu-Ile-Pro 151329.1666 193348.7802 167073.378 137317.5889 206735.4174 114806.0079 195335.9744 152634.7273 142923.8322 175287.5579 208014.6377 179483.7689 130387.8724 176532.0774 199876.0967 114500.2153 120736.4445 168845.8079 186224.2183 163163.4357 127301.156 143067.9475 139162.9208 168128.285 182676.8428 221681.0964 110324.3731 139303.1144 Asp-Leu-Lys-Asp 184494.6937 144210.0205 196702.2927 147016.2327 192564.0514 113481.9157 184687.1445 156226.3469 156921.7058 128313.977 170665.1559 220501.0397 128092.2762 152158.1155 237895.4351 113691.5766 124694.981 184956.8265 162467.5868 243831.4519 120876.2732 182171.5475 146306.95 161070.4163 178293.1332 258105.1914 156658.9298 156068.9105 Ala-Leu-Lys-Pro 178626.2725 192988.2151 246704.4559 206979.01 182348.6081 367565.566 196106.1796 173351.6348 197347.369 184111.011 172091.1879 223941.916 340372.3241 234683.5102 204982.5598 354809.5093 216934.7386 215084.5989 181362.1426 184480.2764 357518.5991 177165.2101 218208.7981 151339.0084 156053.0705 258269.8388 371870.0843 187650.3301 NAD+ 9949460.401 9273398.075 9345526.881 11659549.71 10929260.6 7539329.948 7815735.111 9498158.064 9439486.551 8709058.009 10501344.33 8836463.872 7368188.887 9658042.332 8130703.676 7773512.331 8895075.555 9793779.912 9829954.97 8328776.563 8777579.076 7865676.752 10930081.12 8018537.569 10161940.63 10382429.69 8410171.139 9112205.823 NADP+ 787995.6177 731388.5056 652694.777 728379.8812 609772.1809 684495.4483 828968.4294 857750.002 838469.5669 798837.55 962798.9497 752031.9789 759221.6108 933327.8586 902232.7132 673876.1571 706472.7838 1003526.096 727568.5055 778287.509 440374.5946 710710.2552 800525.0389 759329.9775 917828.4444 953453.0655 672700.1538 690212.7701 Cys-Leu-Cys-Tyr 322523.67 379192.8965 222445.3483 265227.4793 240589.5919 350365.8903 373471.8595 250435.1832 230192.3102 409027.3526 245507.9694 335493.0084 343997.954 312237.7758 276987.4404 318227.2839 242802.5251 430906.7391 338591.9433 302754.9878 350497.6709 448457.2101 326432.7457 436380.6103 275298.6087 298315.3317 325927.9695 446711.3425 FA oxo(21:0) 89436.24706 106376.7499 110278.5997 107984.9237 33352.3144 48354.33376 66231.87144 82379.09803 175229.3068 81617.10223 137984.8323 64206.54708 47661.53715 157530.9123 45410.24129 41204.67905 70685.37067 63928.98412 111660.8173 53340.41932 45418.51825 127445.6835 117658.2319 89617.39527 140182.25 36801.4634 36209.72628 165678.9185 Tetradecanoylcarnitine 712165.595 1012370.106 676467.8067 778100.5333 1023414.853 766676.7095 1012555.848 667521.9212 697578.7169 933880.9521 787087.7139 1000077.844 767703.0391 931074.0059 1117648.412 620772.7661 559235.8609 929817.7711 793087.8762 1040461.378 855079.216 712376.0377 762521.5301 985306.9225 722434.1583 1264440.011 778929.1131 733911.9432 Corydaline 6316973.13 4231230.01 8073650.441 7343583.798 11202492.12 7377745.224 4932888.752 8358379.096 8608811.735 5173432.662 6889416.983 9834129.148 6878526.938 6983493.417 7802852.721 8853166.822 6111638.355 5519743.542 5268199.364 7332170.82 6264558.187 5792526.802 6425454.601 6646134.332 6621651.636 9724388.37 8900764.456 6927009.098 Asp-Leu-Lys-Lys 809951.7358 892289.6368 813566.133 730446.5525 802366.8854 1125616.039 883596.0422 754197.6792 834884.4499 694189.7479 729681.6469 895291.6351 1349892.155 898491.2071 858447.5625 1118668.345 741129.5839 931764.4959 715789.0598 751673.8645 1001639.438 551819.7808 804021.8785 782942.5438 847151.7376 831977.8155 1105809.25 551022.1345 trans-Hexadec-2-enoylcarnitine 706875.0974 881116.5333 704178.0542 756750.6738 785248.5041 673723.2553 851438.9279 592105.9921 654021.9525 698327.6894 732001.3905 884183.7903 702716.5084 926242.2916 820352.593 567299.6385 652453.7008 751417.7378 717842.9503 777390.9197 737612.6019 679383.1784 796099.0936 699953.0456 707329.5809 935167.9251 671746.6507 527818.4324 O-Palmitoyl-R-carnitine 7608410.895 8333520.29 5640495.514 7150331.593 13729883.63 13156172.29 7506346.197 5524235.742 7123641.434 6275139.597 5706975.644 12399554.14 12847715.26 9509457.066 13573029.52 11660268.5 7171645.188 6112830.791 5864024.179 12599944.03 15209425.81 6394535.254 8492437.13 6010902.089 5795972.98 15061834.62 13316104.3 6139891.346 LysoPE(18:0) 915279.3939 1015941.76 840886.3154 795434.2093 1148759.298 1239461.36 1105081.674 985548.1936 548953.0572 685278.4444 601977.4823 1336139.255 1183573.002 891425.699 1099363.263 1022961.293 795195.5119 1146925.292 976301.8243 1148992.367 1579211.897 850798.9172 656032.8558 834158.3514 711948.6746 1217987.595 1177218.173 583516.9033 Bis(2-ethylhexyl)phthalate 2291545.637 4300990.006 4937848.481 2025070.372 1094847.731 899085.3129 3763538.556 3749451.719 2004177.437 4424467.646 3342869.865 1084672.199 1000845.521 2057484.89 1304513.785 934719.9622 2064964.449 4901149.828 4123295.38 1176946.98 888954.0503 5551651.727 2443382.677 4047915.257 3187021.256 957408.8077 786543.2966 3652388.17 LysoPC(16:1) 351445.7134 357097.523 405742.8582 387999.3773 460037.8099 531842.8329 302312.6825 447136.5159 361866.5164 330011.8386 170810.2705 447232.5882 336273.4306 242230.2952 443884.9891 358938.1081 258855.9492 378020.1957 369048.3692 508706.5899 766980.0835 419815.7249 242905.1788 228435.0003 183889.8425 378068.3857 371880.378 162601.4627 LysoPC(O-16:1) 1130628.057 1190784.918 859803.7494 1016911.06 1306455.379 1222709.648 987307.0212 946276.3969 1002723.713 1144467.988 892009.6885 1166704.514 1035870.471 978898.217 1366011.411 1158541.785 1127652.971 1121173.878 1087404.1 1403038.026 1159173.052 1314040.824 1005884.553 1019528.144 976372.8595 1267912.55 1249175.685 997437.0484 PE(19:0) 7302246.978 6932310.699 7907753.515 6763827.182 7718790.299 7094605.163 6655768.837 6307849.613 4232893.45 6056386.277 5058677.827 6481028.89 6648004.162 3737169.451 6819299.857 6592368.879 4513498.044 7072988.911 7021396.407 7545729.194 7793884.87 5834220.016 3977493.871 5486738.559 4931467.188 7112112.03 7218730.228 4916594.404 LysoPC(16:0) 16533662.14 20607551.28 14488331.61 15073672.01 19194513.93 20849840.3 17193026.45 16020226.6 9363970.659 13683467.26 9765581.354 22091159.68 18364675.35 10772431.83 20392329.38 20153550.49 12613508.78 21613859.12 16289639.67 18864322.98 26484074.8 17188854.36 10772813.77 11707650.23 12128767.85 21569132.1 18572461.27 9202425.682 [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 1135047.337 892723.4687 762774.2313 872522.7555 1267742.23 1359758.976 799098.2702 1139505.104 729025.092 867613.696 852356.4953 1316413.096 947497.4618 952946.4072 1048838.726 1375292.321 772926.6538 1012569.934 1109830.704 1103654.725 967523.2199 1041224.649 853876.711 738024.7103 904271.1864 1075141.265 1073257.945 662660.5835 LysoPE(20:4) 913951.5799 312553.9789 770879.6786 838119.7564 859090.7726 462487.5414 435826.3704 657959.6905 1443464.761 328699.2989 367714.5214 792546.275 481517.4892 1673236.889 1153421.378 460388.787 563022.921 407343.3849 417912.8559 845737.6077 550583.0589 412928.3548 708735.4561 423561.3348 789788.1564 1085658.045 651708.4543 545511.8438 Linoelaidylcarnitine 1346860.101 1716595.712 1483073.872 1661087.735 1542318.813 1640642.966 2206284.625 1682795.155 1431739.975 1907368.134 1851930.133 1781768.541 1716796.735 1307626.589 1807738.362 1446653.614 1426995.959 2693851.352 1976086.533 1587427.974 1502644.545 1565063.001 1677362.882 2050025.995 1854806.574 1558753.469 1704989.79 1603351.934 O-9Z,12Z-Hexadecadienoyl-R-carnitine 2415192.556 3517389.586 2424169.95 2358231.698 2990137.091 2277560.579 3190093.814 2151980.101 2243329.849 2702422.902 2215862.582 2628347.744 2771777.616 2739472.505 2450698.017 2103159.57 2953800.499 2760217.719 2663148.252 2666478.817 2296928.432 2199643.887 2688795.828 2513697.258 2186963.863 3394675.038 2521902.828 2092628.442 Elaidiccarnitine 5313910.964 7273749.489 5695794.49 7279166.396 9426487.268 8770781.526 7756292.442 5837011.987 5333793.958 8310620.718 7156967.157 8765202.067 11336219.35 6106607.808 8196273.866 9428982.55 6028193.797 7418592.408 6657165.682 8755893.31 9988279.639 5792411.468 6473787.577 6130385.876 6818334.357 9797504.072 10512713.92 5850682.563 Oleoylcarnitine 8559462.257 12622125.16 7631258.636 8889601.439 14412962.42 13156172.29 10331959.55 7978452.774 9288454.766 9151363.451 7959617.679 13112172.2 15795132.29 10029505.5 11868204.56 12523992.09 11082389.22 8611771.992 8566103.617 13169433.03 13544712.54 7745367.241 10536912.74 8500074.827 7015017.079 14403793.3 13246019.54 6771286.011 Stearoylcarnitine 4535183.524 6034677.536 5916990.392 4596918.549 11544031.51 14541032.53 5511009.109 5647023.497 5175456.011 5093017.888 6044029.334 10332961.79 16097431.48 5714781.402 10491230.55 14827255 5964818.936 4760184.408 6603234.336 10677918.67 15209425.81 4061216.853 6418552.923 4717669.832 5475582.727 14476909 15698986.13 4128904.207 LysoPC(17:0) 951985.3126 1018030.421 1259060.072 880463.5692 1026307.094 694188.1717 962867.5983 1038143.294 508715.2635 953890.8441 675833.2869 912496.1947 1015320.551 712850.6322 977867.4366 1023228.148 721868.4644 973357.9826 1333594.708 1248328.866 869120.1266 617580.7305 657547.4879 783435.8589 687402.4251 1135170.536 1268552.369 714783.1903 LysoPE(20:0) 2301540.821 2854864.111 1559051.209 1850166.497 2725567.698 2617737.071 2518743.665 1722781.608 1226135.97 1621241.931 1233993.157 2629746.791 2287742.022 1172341.933 2313242.897 2373159.745 1803388.529 2055904.58 1784403.991 2459149.229 2943479.988 1869137.62 1399140.616 1556246.023 1239578.267 2504265.438 2155292.079 1469015.24 Lacto-N-tetraose 188853.4582 77100.85891 83167.66338 191013.8012 93284.44116 114955.6257 79712.70125 95430.43788 191651.276 87817.4233 87587.12186 105129.4016 108662.5512 236666.636 101169.2414 109675.2956 169818.3619 72380.25501 73755.88004 97965.77721 84399.9166 86917.79661 208008.7323 86571.60195 97552.74516 131258.325 102697.7387 62822.90059 [PC(18:3)] 656799.1797 594175.6477 463539.2047 443624.2063 575975.4917 803306.3114 521751.4966 452405.2629 370432.7796 407091.349 334423.086 587633.7107 611672.2134 384798.7407 617781.7663 598111.7181 426196.6542 532527.4955 478928.5713 642378.3817 585520.9449 400286.6704 359397.9735 471231.9696 401300.4852 592356.1366 546235.841 348877.4906 PC(18:2) 1869520.07 2374207.789 3232813.506 1427658.074 2435833.512 1577625.381 1842592.586 2028564.518 1354651.653 1305292.96 1075332.56 2157513.869 1604336.527 1258662.822 2462680.313 1511021.625 1397514.07 2133918.791 1889758.113 2232928.98 2274796.069 2359245.295 1190533.432 1855640.309 1341257.088 2081234.62 1533047.871 1550122.33 PC(18:1) 1370658.972 1552410.414 2018678.737 1753139.397 1812187.36 1164385.201 1361427.478 1668751.653 1225543.831 1267184.503 988674.1451 1463453.815 1528407.946 603193.8697 1538776.652 1355830.739 1123822.073 1629600.654 1923239.467 1832925.604 1740148.809 1383019.897 865081.9117 1604743.661 1180072.893 1550145.557 1589033.154 1220937.353 LysoPC(18:1) 3833860.326 4062001.658 4894768.92 3746651.361 5439503.247 4134832.616 3760576.997 3569877.326 2576382.687 2886404.528 2384607.313 5005633.734 3750271.513 3100195.371 5642271.653 3695856.697 3405279.537 3998332.178 3659886.026 4957761.554 4036830.94 3561633.266 2556477.76 3309060.686 2775532.155 5101131.912 3664500.794 3200383.516 PC(18:0) 11046827.36 13137313.94 13714145.96 11595132.31 12636957.57 13310045.65 11219862.33 10384652.82 8004684.595 10371545.24 10100019.07 10831794.42 11940817.71 7145374.836 12851757.42 12164107.26 8530523.278 13255374.54 10181024.79 11247407.67 12636687.12 10776432.01 8256536.099 10264241.3 8195113.41 11771628.03 10863137.72 10555723.58 LysoPC(18:0) 20776814.37 24557331.94 15151919.32 20420316.35 27049919.99 24388927.58 24861277.68 19439563.5 12309090.46 18215571.06 12641745.73 26153082.59 24561808.59 14635648.77 24326540.84 21593089.81 22237688.89 24737737.19 18325844.62 24060910.07 22851973.11 20127881.27 17849844.71 17000149.65 13636668.71 26687231.24 22357038.28 18134191.79 LysoPC(O-18:0) 456190.761 586826.6944 288869.994 513982.6639 546382.2986 519406.1628 486623.7926 422204.8799 363313.1177 460887.2304 381122.2131 613520.8086 473735.2691 442558.8486 538961.2741 460005.5996 411429.4617 452652.3077 420501.4253 568134.0569 552640.5877 644655.18 530151.2983 399484.3466 374431.9044 714856.4229 483920.7217 520974.1283 [ST (3:0)] cholest-5Z,7Z,24-trien-3beta-ol 271319.6819 239520.0391 142626.9538 286455.5496 266555.9355 242596.8117 260140.025 144328.9047 236571.4916 227401.2635 178237.223 246273.4061 236952.4673 258771.3178 244872.8616 252420.8806 262175.585 202715.572 192663.146 248261.2309 268528.1825 266738.9575 389115.1636 251076.2978 163794.2054 296491.5976 246943.4968 217198.4196 [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 352744.0128 226062.7178 273845.3141 321706.0804 554122.7767 460949.3848 229873.7149 235065.4023 362860.2111 277378.6161 335307.5274 500795.4108 371796.4894 412314.5033 455644.9618 379634.05 304734.6482 224943.9169 292661.8297 485985.5362 427412.9101 242286.1423 380346.6732 333377.27 232718.6638 567514.8483 452944.2655 238540.6041 Cholesta-5,7-dien-3beta-ol 201675.0137 150864.1666 128742.7116 220129.5005 198656.7513 217148.6343 157887.5146 111830.4918 205311.0272 142371.2338 135245.2439 162967.309 219408.1799 203145.3587 179124.6886 203475.5316 236682.6493 142545.5644 125463.5661 206360.6109 202069.2816 139404.8234 240946.2419 166957.8959 124680.732 210874.4814 176690.4463 169686.6538 N-stearoyl tyrosine 708238.393 914714.0331 535493.0221 677566.3074 1246783.495 953232.7713 966345.352 533636.835 596830.7938 606813.6736 463349.286 1186153.018 981467.2933 675842.3141 933958.1944 731093.2565 568352.9943 683274.1369 474131.9482 1198465.655 874564.212 881398.4734 621414.8709 748797.8535 398070.0944 1240897.486 714193.5729 623376.8831 LysoPC(20:4) 338348.113 509812.4113 778594.2314 467081.6823 620291.8077 394385.0195 481825.2331 489511.4004 431438.2461 338499.81 262213.5096 738544.7915 490129.0955 472005.5232 696254.5316 353539.6333 441416.1194 510791.9001 434605.9187 707813.0233 673772.9761 586515.8841 295520.6186 438687.4585 311977.0886 648487.4266 411609.9827 420599.9954 LysoPC(20:3) 905135.0594 402956.5963 590659.4185 1317050.094 728160.9629 410037.1138 373515.6997 615913.996 1857568.618 318974.9947 565930.4056 535460.0479 414373.4871 2389448.335 783522.3085 447726.8691 562968.3749 450392.5618 368945.769 589648.8617 445552.184 400197.9986 791280.4219 402691.7215 1165428.717 810115.0325 419476.2085 450592.8828 LysoPC(20:0) 359475.4217 508419.255 381160.0442 488471.4806 551371.1219 401110.0307 412019.9313 510210.38 303775.5149 472163.3989 268602.0853 448040.2517 511097.417 339190.3771 431019.175 498945.3632 409033.7609 398463.1546 464432.5473 504775.2917 562506.2839 390760.466 334706.5812 372664.8313 321958.245 464254.502 478889.4244 464090.6479 (24R,24'R)-Fucosterol epoxide 830894.7098 1376428.581 1254519.059 806394.8302 1599952.049 2003740.819 1229599.242 1119542.35 836294.6148 1117114.236 1158771.927 1300017.803 1764868.162 1109692.627 1047191.111 1295847.655 780432.7851 1160519.65 1141236.62 1981030.294 1857315.302 1449921.946 1006940.112 1190090.565 1045527.16 1536147.19 1535389.052 1341280.045 Nebrosteroid M 195374.8013 171222.9649 162885.4138 197550.7382 288121.4159 253338.1099 170147.7618 102822.3101 242597.707 217299.9558 192514.7245 190727.1893 235786.9386 248080.6776 321864.2733 235929.8331 198019.169 233559.3036 130361.6154 307803.5967 223328.1431 273665.1251 222043.0253 225380.737 122193.382 178965.4524 188490.5515 219583.8468 Ethanolamine phosphate 239962.7869 246890.4854 271230.2428 150928.845 23123.80191 20594.42554 220656.2247 240322.8505 355065.2483 370844.4325 441212.1009 37129.14598 22844.39202 291547.4632 40960.55848 25666.19322 339671.1282 286474.8168 328828.8451 44077.32209 27756.0789 429856.6488 429667.3373 367707.0724 441519.4384 51836.9021 41631.65849 561666.048 Decanoyl-CoA 0 509932.4074 154135.6816 0 356389.1424 387926.7622 566531.9145 299979.4357 0 388325.3888 303272.9299 393990.8 382669.0101 0 342304.1206 310635.3334 0 519200.0924 381060.1353 329297.5796 287335.5644 592094.9698 277959.3594 364858.0188 233510.2913 294415.203 403827.9024 311312.986 CHAPS 256390.8961 132787.2119 243343.3151 212339.1418 212847.8839 229987.5631 279072.5085 158201.3207 275109.1158 236833.2552 198084.7846 213255.4289 236982.6736 271935.3921 202245.1887 223353.3428 315465.9963 239790.2267 225931.0707 228898.6496 194449.1985 247856.6281 289873.7376 222775.6846 163293.9961 238706.796 225238.3125 224391.3812 [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine 533547.8157 603452.8024 326892.5327 429560.8809 519951.4615 1699325.841 531943.4097 404729.2585 529703.2539 648385.7576 509759.0826 496236.5258 1200601.987 565652.8734 476596.1541 1503509.119 645792.237 591029.5528 777176.9531 619807.6197 1703773.878 646815.9771 727361.8084 615712.2421 429258.3604 464303.9922 1181641.485 564300.5243 PE(32:1) 746873.5747 1205047.705 762176.1037 619105.6634 470339.6626 1066520.879 1198608.913 688352.7274 604257.4514 1228368.015 888377.6949 541368.5869 885049.5358 621005.6678 548319.4928 919871.6539 659591.2243 1056895.548 964033.9527 633550.19 973938.5141 955627.2718 797374.5806 1233063.756 648073.2563 567014.5084 872631.2977 1041889.388 PC(29:0) 102937.1013 166869.9014 99785.06605 94790.07582 87020.25648 103547.7794 138844.2828 89657.85316 156645.6363 154132.3972 128437.6701 81609.56515 99918.12228 117247.3106 68283.12171 78236.22918 95162.46999 155633.9275 200836.7754 87094.00983 97813.45019 101704.8105 151551.6689 131964.5513 86839.4373 88280.2928 90535.2897 145988.0253 PE(32:0) 830792.4718 1197001.1 621182.5867 709647.5424 658913.2531 897001.483 1220535.167 751042.9452 791715.8844 1260223.257 881566.2855 756832.5305 1003536.456 752637.8663 621496.3586 995328.6163 816514.0733 1034324.474 827323.854 803442.2828 1044133.798 934703.5154 985384.6556 1165647.637 713272.923 696418.1966 913874.8645 855350.7501 SM(d32:1) 4316622.045 6561392.379 4391420.778 5119152.035 4248718.295 5022550.342 7655472.697 4725981.094 3883266.195 5447520.355 4879378.409 4218117.741 4729739.381 4429222.046 3600549.343 5185845.033 3264216.398 5553338.318 5654691.778 3864853.087 4357036.646 5962495.627 3863839.113 6071391.348 4534273.643 4138709.195 5272608.567 4694194.331 EPC(d35:1) 3422206.523 5463689.086 2461383.119 2808420.924 3681488.987 4688211.228 4772240.906 4446177.706 2550318.754 5302723.997 3507717.895 3294949.556 4768831.577 2655536.502 2946427.347 4158182.024 3369785.269 5398775.585 4340615.674 3775988.6 4533545.438 4395280.011 3699747.142 4384239.161 2905459.778 3621635.316 3764383.491 5164219.049 PC(30:0) 1919182.326 2291206.154 2004083.54 1563710.686 1063919.632 1632971.417 2047128.255 2018539.37 1918134.251 2452886.356 1582761.782 883289.7219 1875717.494 1877215.486 909523.1349 1987448.319 1879856.104 2167324.868 2001296.155 1245578.234 1909322.647 2457853.878 2144280.024 2304613.259 1894987.707 959929.8371 1563597.993 1968189.769 SM(d33:1) 3647261.489 4090507.912 3131728.085 3620450.908 3952025.756 4019517.612 4628463.214 3181256.706 3207834.308 3585484.154 3511376.978 4191377.105 3612082.621 4006834.994 3221058.585 3592271.766 2922474.157 3145405.184 3836393.049 3618617.079 3298316.46 3680092.304 3574901.239 2112122.048 2964068.934 4305649.525 3781117.279 3330064.865 EPC(d36:1) 1894237.895 2824153.064 1014087.269 1904666.518 2608065.851 2635508.675 2373480.754 2168524.942 1391746.381 2574517.564 1383344.681 1287201.635 2824580.97 1838803.223 2067563.359 2789559.269 1810185.789 2286713.578 2351161.104 2173834.53 3032992.378 2159568.252 2291850.077 2360357.913 1836232.35 2839152.718 2574621.81 2254078.686 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 637003.6858 709678.021 621645.5773 518824.2356 249723.572 262936.2733 706768.5903 650847.8655 601251.9189 1008302.019 895462.1727 303968.5672 216037.5441 634315.5645 259839.7904 256155.3155 700874.6734 893341.2177 1134292.722 294752.266 234015.957 1111960.793 1067393.388 957303.7869 688506.9624 276706.0545 235289.5402 1229198.673 PE(34:3) 566139.5228 845870.0538 521147.8803 404885.2316 498872.7601 980744.2702 758517.027 523383.2963 398079.2422 780436.2825 573150.4979 560606.7802 930712.5831 426529.7022 455263.2204 893428.5762 537939.4004 740071.1477 725879.5528 633723.6172 1051267.945 609095.2366 664393.2867 851456.0037 397008.9092 531671.9318 824642.7735 586822.2206 SM(d34:2) 4664620.883 4664850.241 3411322.747 4655168.306 5434007.537 4907890.838 5087321.681 3845988.464 3818366.327 4097456.747 3104528.144 5532643.29 4226849.198 5038746.67 4123069.998 4488222.325 3728520.75 3610597.698 4337809.222 4743091.609 4686153.108 4983556.973 4232966.825 4563416.729 3317224.89 5241644.572 4517172.303 3990385.597 EPC(d37:2) 3755427.852 4820575.066 2012798.797 4027870.038 5291119.067 4882150.133 4054821.519 3603953.868 3224445.161 4066290.689 2941407.819 4219017.421 4860625.102 3678640.971 3874787.487 5039130.424 3650078.214 4364141.678 4133482.373 4738476.613 5874439.82 3927780.578 4061697.172 3844080.255 3049265.006 5587163.424 4854019.982 4044887.414 N-(tricosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 6742401.815 7143473.272 8516042.246 6192104.061 8196945.45 13156172.29 7621600.82 9054910.687 8080200.488 11330259.51 8762268.202 8765202.067 8539951.91 7424784.23 11146932.46 11300383.67 6522925.869 10469213.01 9549099.114 10108429.67 12863693.47 10420186.32 6589164.412 11547271.46 11604280.59 10016851.18 8480255.899 13262319.37 SM(d34:1) 48137830.47 54266551.7 40478850.16 49536981.93 62774940.57 51393702.28 53193448.02 40208869.14 49160845.96 43229297.83 39196100.5 66059693.62 46478499.33 55422304.46 48259660.53 50095968.36 41923511.84 39597265.33 49360416.74 57233644.07 48957703.99 50141580.32 50325553.37 48113631.09 38943178.93 63171966.55 49690094.48 43034873.04 EPC(d37:1) 21874181.32 27219140.65 10506805.37 22417255.8 32787781.8 28697381.66 24054093.34 21212553.01 16386948.65 25623817.66 16654998.34 25796773.56 30607792.24 18350280.43 25703514.85 28718809.45 20560748.41 24146733.23 22889752.29 31820197.64 34050953.31 23423153.86 23590103.14 23816247.39 16586909.54 35314884.08 28103988.56 25622440.14 2-Aminoacrylate 183669.0852 178099.2459 162958.2184 148318.4807 213108.2009 265018.1799 197157.5246 139220.3302 188610.192 198016.5078 191563.4164 218443.1547 219322.6387 204145.8251 199001.6158 184418.6401 210532.2892 176688.6678 203983.1071 266307.4251 245569.9657 233997.7524 180769.5597 170631.8728 185226.9572 201289.5156 221240.3274 200079.61 Guanidinoacetate 557976.713 925307.4951 724700.9557 594568.5919 465162.1389 62739.75885 799449.1431 556240.789 307832.0871 483196.348 353193.2775 438169.4672 57316.23205 377441.1466 239625.5456 41283.22954 521632.4758 700549.0243 430960.4974 314952.2408 45662.20129 435063.0403 275508.5443 470361.8146 369352.4092 287898.0349 26282.11059 370293.7117 L-Alanine 4593346.534 4854231.919 4714470.481 3923335.089 3673328.928 5127293.862 4207029.445 4539494.892 4488278.759 4910653.44 4072656.442 3685162.1 4503262.501 4555744.258 3885559.358 5083285.054 3988512.143 4846316.481 4344414.249 3731647.119 5178192.789 4681024.676 3917674.481 4322667.345 4304834.07 4490125.925 4690826.217 4715572.378 L-Serine 6462308.41 6364540.892 6304083.221 5578174.013 8196945.45 8847718.206 5561618.356 5261733.565 7474722.369 6579823.784 6822529.439 8622678.456 7708629.157 7875019.132 7671712.339 7341650.535 7291045.537 6294189.221 7091610.371 8827079.434 8928916.647 8057343.166 7084181.102 6172020.606 6621651.636 8554537.138 7428984.506 8189017.576 Glycerone phosphate 272977.3461 559986.2175 117039.3487 194730.9872 773084.3224 1471589.037 595240.4345 159009.1193 396505.5854 815721.7066 488758.6932 928331.4586 1350204.94 404182.246 995082.0706 1143964.2 179608.3449 683493.4943 257911.9076 1008687.808 1126808.566 548176.2223 330800.9939 787717.521 457162.3938 1234567.585 1267254.312 841193.055 Trp-Trp-Tyr-Tyr 2361602.641 1378580.997 1516037.868 2328576.825 2971071.337 1923734.942 1462422.585 2116011.526 2936502.685 1274753.335 2129060.275 2083559.437 1879821.961 2126046.961 2004800.555 2000258.06 2059821.163 1518416.556 1239436.466 2050145.08 1867481.025 1377561.323 2057074.097 1862614.581 1351758.798 2497543.18 1842457.191 1841071.904 PS(34:1) 666799.8506 707841.051 598069.2738 584113.4061 600654.6587 558143.8293 697856.468 676260.7016 846474.5347 863106.7584 718980.2252 589028.9723 449321.4454 712675.023 523445.9736 495756.9185 769785.4891 719990.9967 788050.6386 569152.7303 486674.1015 845678.3308 801649.8449 832558.0223 774321.273 687896.3787 406739.7051 737363.2476 Cer(d40:2) 182876.0432 379749.1663 252156.6066 149538.4155 287747.2381 602092.1767 350100.7702 291152.56 210225.2947 414029.1991 479493.6815 236685.108 559440.9606 166408.2784 236854.7952 585748.6395 263185.5998 421689.9796 537305.0315 276721.8661 586790.9982 457311.5019 250633.5914 423297.2611 359049.1439 222218.314 537762.5059 493033.207 PS(34:0) 654163.7158 776513.9983 568517.5361 501108.8864 301043.3454 381453.1898 809184.8965 581849.7228 529867.4537 1055870.043 933003.7262 362621.576 359834.6761 532241.3403 347031.8748 366922.2206 761920.0914 934563.955 1167586.253 371684.1562 425236.5813 1283956.21 970992.0388 1198561.671 634372.174 338849.7629 312560.769 1275837.83 PC(32:1) 9729987.01 4739057.603 4971271.182 6570574.977 4285956.677 4614680.15 4668172.244 4241479.735 8004684.595 5262546.461 3827523.963 3521874.581 5412340.76 8395067.566 3405099.029 5451636.535 7947239.635 4716735.907 4838419.689 4070830.138 5047393.24 7062702.093 8806971.839 4918726.271 4034145.868 3339475.242 4929543.318 6900669.861 1-octadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine 1643012.191 1561922.516 1274202.591 1362112.079 1417661.886 1741289.415 1477959.269 1196618.083 1710820.849 1486084.899 1764422.999 1423387.666 1441926.574 1518096.969 1382503.544 1754029.358 1535220.411 1620480.196 2274345.096 1401165.653 1785327.236 2015506.727 1929852.277 1445658.646 1772490.102 1501982.599 1612840.421 1974596.732 1-tetradecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine 2084782.498 1959608.544 1783022.705 1891022.751 1880077.024 2644184.055 1834071.746 2141030.783 2239634.101 2316995.364 2291167.588 2027749.863 2217585.75 2743819.552 1866710.717 2383687.096 2010046.471 2288672.545 2895640.203 1976075.027 2846944.212 2507891.034 2200304.75 2098209.992 2441305.272 2122799.251 2056719.967 2298078.686 PC(32:0) 13607350.25 11505882.8 7907753.515 9791445.064 13320036.36 11001945.25 10493396.42 8864947.526 12611154.03 12899064.67 8360942.94 10689270.81 12394266.49 12629747.67 10884651.69 14035508.38 13925896.98 11229075.24 12849155.43 13738922.02 11425986.56 13448274.65 14311329.24 11547271.46 9703014.278 10309313.99 11774239.6 11548142.03 1,2-dihexadecanoyl-sn-glycero-3-phosphocholine 3958928.336 3868058.841 3520407.165 3939321.233 3448942.669 5280712.526 2062621.553 2818913.69 2261081.37 2751645.472 3177854.282 2462405.01 2541115.215 4390965.055 3372990.946 4762865.914 4707943.302 4090771.952 5165500.558 3672866.6 4803130.24 4695548.812 2412583.635 2641369.785 3102906.94 2675665.46 2945968.362 3308104.675 PE(35:0) 3958928.336 3050627.476 3520407.165 3939321.233 3448942.669 5280712.526 7610577.911 5805998.601 4162897.769 4126769.435 4546497.499 6792618.996 8086503.136 8395067.566 7606142.148 10292706.14 4707943.302 4090771.952 5165500.558 7972845.941 11047642.63 6774728.666 4254799.465 3642883.885 5037351.332 8627652.84 9111018.734 7545891.622 EPC(d38:1) 611327.6309 978828.633 369131.9986 500319.572 740687.2617 1069712.116 884824.6776 744790.5452 546961.0424 983939.1281 606887.2371 686117.3476 949431.6097 511986.1503 770683.7471 967415.6789 581824.4769 1006860.625 985657.835 769111.4395 1098760.134 898830.4102 626828.8487 797770.764 576749.2175 995642.7448 1129859.536 835560.8547 SM(d35:1) 1435933.742 1781190.833 1496098.717 1469570.934 1954528.172 2166165.499 1999842.185 1354696.006 1600204.981 1618623.769 1281530.72 1906420.048 1773610.843 1446189.873 1539576.117 1689998.649 1200182.378 1429451.358 1608847.666 1726245.9 1852893.218 1726972.769 1557427.849 1822194.319 1717020.002 2012574.589 1817138.897 1537740.782 PE(P-36:4) 1398603.605 1812463.329 1178073.202 1230767.01 1612375.886 2047922.861 1519736.709 1021972.205 1536992.893 1813387.444 1260450.441 1618291.465 2198110.692 1361942.398 1406384.699 1967702.519 1544490.611 1581438.369 1375710.712 1957782.863 2672106.187 1981035.726 1562855.735 1461193.034 1127925.829 1638180.518 1868041.808 1685520.799 PE(36:4) 2905478.554 3525438.552 2718672.11 2465405.667 3422941.275 3078615.29 3600643.51 2508950.325 3011782.024 3348155.309 2637521.656 3233534.707 3253642.702 2389074.643 3401107.444 3155044.087 2727404.603 3438655.65 2998806.107 4195069.857 2524681.071 3955520.094 3005612.879 2953121.456 2352327.976 3482404.741 2817369.311 3518330.03 PE(P-36:2) 734301.544 511302.0046 479439.3883 617388.4162 1002886.713 834400.126 631571.9026 506921.4054 708005.2906 559685.4047 641022.0408 922466.9683 832286.7088 852330.9652 813566.6519 978291.8484 718003.071 659138.1156 639623.1897 1051242.606 942367.7944 661434.4632 907297.8757 532254.8889 517036.9168 851230.6422 832481.053 633276.7647 PI(32:0) 71637.64663 99249.7839 67582.91726 76330.36848 61819.3347 77967.42122 91009.71907 75292.735 68740.04017 114298.2961 102397.8269 57343.6622 58392.41714 64047.23227 59712.50354 68897.73519 57794.79647 121694.7072 100383.7635 70368.93557 85095.12946 79136.27756 108349.9212 97343.26035 90906.46721 83857.27261 59510.18482 116342.3363 SM(d36:2) 1864870.16 2757062.819 2371538.597 2024637.165 2935897.22 3832586.868 2531334.127 2278133.053 2102740.402 2659339.155 2082601.024 3246983.591 3159468.949 2158094.202 2568579.45 3410763.132 1784349.969 2315291.786 2653643.212 2736527.565 3480082.719 2507036.044 2115158.828 2293510.237 1995043.813 3199029.117 3228562.026 2516144.823 SM(d36:1) 5454802.639 7754339.909 6304083.221 5718330.175 8675100.602 10386451.81 7502039.868 5911405.994 7702621.026 7738631.741 6126161.886 8978987.483 7497921.337 6655392.632 7475001.766 8997120.754 5443965.599 6324270.056 8215033.797 8328776.563 9080254.217 7880086.89 6409461.69 6939140.331 6752773.45 8335190.032 8480255.899 7078192.772 EPC(d39:1) 2099970.606 3586268.18 1384728.515 1981712.79 3868410.423 3971145.213 2899073.186 2612698.706 1859270.179 3418337.769 2184251.361 3129544.492 3968901.462 2061312.075 3277349.938 4226602.248 2193420.094 3050375.546 2958566.835 3747476.422 4461837.157 3037934.74 2429135.041 2844082.537 2507503.268 4066131.625 3650164.957 3275135.181 PS(36:4) 537968.6499 591169.2528 547847.0207 465795.2668 413479.3305 399781.5265 733809.1648 514479.6042 427691.7611 571422.1373 569706.7927 484276.7906 417708.1778 495646.5535 372805.2219 353436.6612 584950.6038 547700.6779 582893.2469 476469.8645 410613.1156 668764.4408 672889.8521 644087.7071 442396.7253 520058.5535 369524.6978 625439.0272 PS(18:0/18:1(9Z)) 211455.8453 377328.1815 284257.3681 299261.5881 395878.1405 326936.3872 335526.956 309764.4777 376406.2047 413482.1056 493818.4432 274876.0465 238951.1608 332013.9409 74340.2757 335454.3184 217713.445 349463.6231 575744.8949 371277.7947 323944.5956 382644.7996 423250.436 356121.1597 595815.9683 374505.3205 220357.0185 446145.2129 PE(37:2) 26629438.13 36063214.74 24331549.28 13334402.16 15369272.72 14079412.45 32610247.34 35396469.05 13064249.39 24142168.34 19731825.34 23231348.57 32497162.13 11366772.9 10950221.89 17058540.95 17717240.65 17814547.94 15587500.02 27477844.05 29662163.78 35179261.51 9042872.87 25500224.48 20848368.52 31147289.07 28174073.32 39967397.82 1-(9Z-hexadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine 6196829.738 7329679.241 7133567.856 6634992.379 5540082.158 8539971.486 6776342.402 7851810.666 5617155.262 11591727.04 7959617.679 5547380.944 4356434.277 7169259.175 5613176.193 8205374.127 5536113.478 9624921.638 10461880.65 5521027.103 8172228.795 11310800.53 6219714.696 8901021.752 8129552.503 6248179.089 6263899.67 11367702.31 PC(34:2) 74620953.01 86723444.96 86819391.73 54625956.67 64209406.03 65165368.01 77166822.92 60788211.61 65245731.04 81752180.16 63676941.43 57009444.34 66203521 70578001.66 52980714.27 66362762.68 62484260.25 81980692.19 78639639.76 69335285.23 61291715.96 89952035.75 71478012.51 89010217.52 58480329.3 56591553.37 58170350.38 82460951.7 [SP (24:0)] N-(15Z-tetracosenoyl)-sphing-4-enine 1296191.285 2160970.508 611853.9951 1289989.229 1088198.301 3200361.816 1828738.881 1094075.652 1240362.598 2042531.593 1644023.748 1236917.88 2373236.387 1246108.481 842955.5394 2530564.192 1679135.99 2101844.795 2304894.841 1174930.455 4022125.468 3122107.358 1824614.272 2099622.127 1154125.607 801599.1553 2026974.419 2650980.884 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine 13387876.86 13738367.52 15483713.18 12110471.53 13798191.51 14694905.89 10170522.69 14247237.1 13441828.85 23793544.97 18929174.82 16960309.69 11562943.74 16567257.23 14294301.62 13315738.72 13852986.52 18405551.9 19027984.26 15447389.01 14982419.46 25115320.87 15962636.46 16679392.11 18553736.76 16889727.17 14157121.42 25171340.84 PE(15:0/22:1(13Z)) 9510513.619 8396958.061 8847836.1 9791445.064 10041258.18 9924831.727 7735375.067 8611663.311 9741550.121 10807324.46 10501344.33 10546747.2 7557479.566 10549553.93 9376537.303 7557581.433 6939593.81 10215925.6 10391666.68 11460966.04 8550572.721 13002967.54 11165982.15 8099127.901 8719600.669 12064090.84 7779408.304 12721000.21 1-(11Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine 12802614.49 10303775.64 10838599.22 13334402.16 11817263.02 12848425.57 9605493.648 12284284.43 12007026.89 17431168.48 13243733.62 14893717.33 10051447.82 14041307.7 12130485.32 12380038.16 10790747.39 14099665.91 16078997.77 11460966.04 6871036.69 12290476.17 12424120.99 11226513.92 13046620.55 14623140.41 10162290.13 18134191.79 PC(34:1) 95836714.16 78136965.26 76865576.12 66349923.79 92898715.1 62934204.29 71677969.41 59965037.91 89108753.04 80444842.53 64680254.59 77675367.91 65145473.86 89894086.32 74750017.66 68162186.83 83847023.67 73453349.34 76533220.84 98948713.01 60081015.4 91733264.18 96719422.87 85000748.27 59988230.16 78964958.19 61043825.52 87513263.84 PE(37:1) 16241030.95 21036875.26 16810888.59 21966333.99 25478838.77 26927838.02 13399260.05 18299784.54 15707305.62 23793544.97 16053010.45 33778095.77 23579336.25 16567257.23 21834873.58 17634356.68 29747465.79 25666457.7 27594087.88 24772771.32 26711081.15 31527743.22 28622658.48 25500224.48 23536365.71 32317140.3 19974156.46 38163000.62 SM(d37:1) 222891.5064 409496.2202 390155.6668 293925.7739 368816.3521 506479.358 406907.705 384143.109 371569.7185 404567.4519 421780.1826 316428.4712 328497.8468 284799.3473 295956.4868 380987.7118 190518.5629 401779.2937 496199.2317 299380.1871 394327.9398 488235.3808 303721.939 456549.644 396122.5257 347416.4327 368469.4404 322769.7522 PE(38:6) 1462613.019 3304987.555 2423808.571 1369497.534 1945639.097 3208672.708 3671964.3 2377066.659 683617.3859 2915020.188 2445167.462 1686453.382 2582370.551 1605444.49 1446204.984 2477554.236 1377887.851 3035524.672 2918085.677 2045477.228 3176637.27 3392152.498 1761568.541 2972912.197 2526433.652 1699907.17 2412318.824 2344056.305 PE(P-38:5) 2413333.068 3546719.283 2556062.984 2368667.317 2411456.308 3471893.479 3139642.371 2082013.344 2454803.233 3271190.164 2529782.712 2536624.715 3293492.158 2400238.597 2083448.721 2774038.516 2453435.547 3011781.088 2755592.308 2541785.642 3643935.528 3316208.71 2779661.76 3370937.623 2093284.047 2231799.774 2799836.031 3140995.617 PE(O-38:5) 3138426.697 3945497.726 2883092.001 3092826.007 3536683.798 4234043.234 3571917.433 2271290.264 3293991.144 3533257.759 2583142.752 3417800.633 3764238.491 2695745.532 2775251.446 3811116.292 2920339.886 3587215.049 3183081.252 4086035.494 4449757.013 4863299.117 3922474.674 3928763.453 2472112.67 3262020.488 3379900.603 3910479.221 PI(34:1) 121507.8423 327878.3498 184791.7747 157064.9246 153035.7976 390421.9149 290901.8707 234046.8436 165428.1228 376176.7086 298010.5733 158841.8628 278095.1262 130539.8298 159483.7731 335636.645 138899.6579 379448.2618 373399.4408 163539.7434 388831.7612 273466.6016 225975.3235 313395.5787 366035.8468 181898.0318 243370.5758 351636.3011 PI(34:0) 115972.712 192524.7196 137546.4382 104763.1578 149918.6742 181227.2711 129531.0152 130471.1119 146934.7173 202803.6242 210917.8497 142542.8626 106146.064 142979.1097 122774.4247 161816.3883 124710.7137 238057.4505 244781.9622 144407.9274 199869.7556 191836.2285 161575.2389 209230.4194 223445.4218 150260.719 119032.6345 223300.3834 PE(38:1) 2751999.348 2683923.185 2277037.901 1667675.219 1899383.221 1636811.519 2214325.19 2086505.498 2223647.387 2811914.608 2546615.632 1644850.028 1401179.478 2152489.566 1516160.51 1384324.08 2349087.379 2526866.982 2655117.179 1895218.09 1370452.691 3031887.915 2516535.39 2470181.686 2167821.226 1723481.683 1470477.95 2822083.074 SM(d38:2) 618551.4147 1071176.544 950351.8128 743583.0322 965230.1161 1126192.102 982536.7636 902070.228 714105.8891 1201443.287 871563.5042 819413.4009 848039.2358 685144.9127 952805.854 1001275.083 612639.3973 1008738.118 1165522.665 954660.7425 1013727.526 1061043.599 837972.7549 1012484.208 905636.0825 1110826.389 905109.7141 1022075.754 SM(d16:1/22:1) 430559.8354 811581.1278 307120.5914 329689.8323 963831.9392 438221.6644 632900.3766 535338.1925 351732.9444 699648.9175 482842.7826 615765.2437 639995.5213 332414.2389 558205.6744 585622.23 427328.1789 703093.2964 364469.7386 645704.3309 777336.3495 600206.7954 482987.1136 669802.4883 465013.8451 804641.0427 1010087.047 653093.726 SM(d38:1) 1275426.999 2684302.493 2043252.081 1493804.278 1710661.36 2113291.919 2438548.489 2058730.984 2159942.746 2876828.062 2474463.537 1469236.888 1607087.071 1645692.71 1626403.508 1973893.977 1297986.377 2454563.135 3210626.19 1772916.235 1929310.746 2335660.494 2039110.43 2666686.977 2558270.52 1602161.347 1601568.689 2292088.313 PS(38:6) 696138.5048 795446.8104 654026.5838 643621.0745 399858.4406 547555.6111 832783.7379 632193.8389 528559.9905 806705.5982 601405.3012 356065.0668 459952.5992 630770.5986 303467.4907 500979.2073 731861.6625 734196.9377 787621.1047 392205.7811 543621.2469 898509.5664 806238.5131 856110.9975 516485.7134 357805.26 433916.1219 912851.3631 PS(38:5) 3195410.768 4105086.896 3733497.897 2638389.098 2683092.663 3522786.708 4382170.285 3142501.055 2534902.751 4111845.305 3580893.202 3260974.778 3087160.496 2614245.399 2855552.964 2903862.65 3193430.918 3918542 3895922.203 3215195.701 3192868.981 3287089.856 3561282.28 4628119.539 3139793.473 3050257.857 2838516.511 3369644.092 PS(38:4) 20411025.38 24471467.14 18635754.79 18681046.5 24864067.87 30774672.02 26072054.19 17413289.78 18425877.75 25013726.77 19598050.25 28362198.56 27206926.44 19390377.3 22687286.06 25479845.97 21508584.33 23386871 23521677.96 28118519.17 27165093.87 26094996.51 24297806.23 27504959.11 20127198.54 25663611.41 24389496.3 26253979.15 PE(39:3) 9364198.025 9273398.075 6746475.026 6156595.901 3326430.439 6278441.242 8717590.874 8674984.365 3416115.446 6797014.401 5625251.775 8123845.818 3000099.654 3408986.572 3106137.973 3366480.024 6906303.626 6428027.556 5042771.464 10535546.42 7100692.966 7556196.328 3855540.901 6933940.851 6016234.027 8481421.436 5444800.513 11457922.17 PC(36:3) 27214700.51 24900791.13 23170270.79 23061429.82 24590836.35 21465333.74 22439724.66 20136095.1 25222308.06 26669687.77 19263612.53 22803777.73 22143415.13 23699350.03 22883996.64 20945297.11 24935375.74 24315591.51 22398254.54 26908355.05 20581909.56 30726190.43 26263648.16 25179466.94 18488175.85 25590495.71 18922885.06 23276723.78 1-(11Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine 3900338.451 4289523.192 4443578.771 4560589.389 4233090.819 4713292.585 3815409.836 5136350.597 4171504.316 6774285.028 5471392.699 5467537.792 3590960.6 4990959.791 4294882.258 4395115.441 3641996.09 5691970.539 6692718.522 4337616.512 4314579.647 6728812.16 4390620.27 5142295.881 5188187.311 4847319.892 3329798.76 6961698.183 1-(9Z-tetradecenoyl)-2-(13Z-docosenoyl)-sn-glycero-3-phosphocholine 4950726.396 5748221.84 6967670.929 4983431.011 5949917.477 5452760.638 4764508.888 6458747.483 4727090.972 6825678.65 7357629.788 6424361.502 4478787.604 5836729.416 5479525.784 5193721.832 4949778.533 7498379.631 8074605.868 5654002.427 5695629.94 10153002.05 6535689.187 7084271.09 7080577.987 6949794.441 4758912.16 10194844.14 PC(36:2) 33067324.28 31254786.1 30912127.38 24929534.47 30465313.92 22850193.98 28735762.51 25201779.4 29602229.82 33467843.48 25216603.91 26865700.64 23579336.25 29568468.06 27801760.95 22960652.16 29237092.6 30647776.79 30823930.23 33742223 20581909.56 42749482.34 30195332.02 31354049.6 25372071.12 28003313.88 20464749.77 32388929.61 PE(39:2) 8925251.242 14167691.5 9400825.856 11015375.7 12432033.93 11309691.97 5655884.169 7155279.075 5489505.841 10371545.24 9765581.354 11473150.67 8539951.91 6106525.343 7999563.294 7557581.433 11957314.68 12748799.71 12849155.43 15376202.89 10669298.7 15229503.08 15884002.78 12028407.77 10751988.79 9212578.456 6378308.834 11457922.17 SM(d18:2/21:0) 109034.7122 193185.087 196159.6542 106701.7592 155410.8305 180342.5473 192402.0863 213063.2357 103453.5278 230528.102 165322.9 133258.0396 109096.7048 121028.1323 113365.1842 143787.6878 111895.448 214886.7841 268025.527 119125.4746 134416.422 192246.8017 171731.3066 250824.9542 178342.3449 132047.1749 136283.341 202601.7344 SM(d39:1) 386224.6558 836703.6647 625130.9335 381284.6281 439501.7292 440319.8719 741810.0769 650105.4261 488424.4264 927073.645 771800.9839 281782.9634 364547.1425 427637.2661 295590.3797 460947.6432 353649.0423 689013.1547 930336.8671 344426.8557 137627.6515 725011.6826 578680.711 899399.7335 859842.0346 280781.7751 325068.1171 717985.0931 PE(P-40:6) 1275726.488 2610528.962 1632571.335 1013676.501 1283216.783 2579339.706 2463624.276 1720762.3 961354.1244 2592798.284 1722588.519 1224639.649 2440512.314 918559.969 921053.0792 2265748.338 1189855.25 2478920.941 2337680.725 1188634.14 2782001.477 2459349.219 1341112.304 2365286.553 1628245.78 1020297.36 2304602.228 1767590.422 PE(P-40:5) 1432505.568 2308303.123 1350014.721 1114613.578 1519180.885 1772559.559 2145846.092 1329322.31 1389481.093 2052749.308 1364331.562 1479357.312 1691282.117 1252589.585 1164751.251 1698039.016 1535768.88 1998683.155 1875220.137 1507350.703 1928192.55 2538881.069 1680393.031 1959259.429 1320618.678 1267220.053 1684267.479 1878270.68 SM(d40:3) 242981.3919 419721.5906 398563.9106 252261.2829 223586.5655 519721.3628 393683.7805 366708.8441 232299.2272 429137.4738 411016.3465 203680.7818 307935.0786 286047.1616 195459.6985 377257.3256 224981.3187 473155.7126 492482.8504 275901.3571 382328.4548 401272.2464 357000.1133 595829.9857 434594.8134 223403.8851 293780.0027 340811.2431 SM(d40:2) 2781395.249 4220849.815 4357256.517 3261837.622 2895408.749 4214342.828 4257194.337 4189502.331 3160353.313 5334236.499 4691546.816 2504765.877 3082214.692 3219343.853 2971070.592 3794708.782 2820323.51 4733194.523 5100486.289 2961373.744 4040752.853 4716844.289 3707351.412 5482519.395 4565148.897 3160260.613 3194332.63 5265227.399 SM(d18:1/22:1(13Z)) 1307682.546 2258460.755 1083772.481 1184849.803 1556690.449 2180181.631 2160575.189 1639992.497 1060002.706 2488203.865 1780921.648 1394172.642 2221978.724 1306857.382 1235973.92 2164433.921 1267453.301 2115223.437 2390761.077 1733087.064 2720103.465 2104760.521 1572053.221 2447004.949 2102648.767 1608595.712 1873230.533 2293231.624 SM(d40:1) 7608410.895 12536260.36 7741856.588 7730088.208 7377250.905 8386098.126 10170522.69 7978452.774 9968097.798 11853194.56 11905982.75 5940731.501 7633054.362 8246482.299 7016010.43 9069097.72 7801418.724 10638071.28 14534290.56 7759287.567 9080254.217 12023291.91 10772813.77 11306703.31 12784376.92 6238594.351 7569154.025 11909021.47 SM(d18:1/22:0) 1756070.067 3687598.944 1296324.393 1582179.155 2104954.758 2642773.229 2812372.507 2245584.449 2006163.316 3165957.11 2365275.14 2524088.872 2348455.223 1651089.141 1470483.495 2905130.884 1657093.336 3232113.274 3626819.111 2082969.714 2502340.051 3520583.298 2303359.688 2936873.483 2951501.564 1872141.442 2494755.847 3388742.058 PS(40:6) 6758362.651 14682880.29 11115094.1 6441740.173 7582174.542 16387512.85 16547278.97 10764579.14 5841172.402 14467869.84 12507970.64 8693940.261 15492833.11 6635305.389 6138510.793 14971208.93 7193820.903 14690669.87 16921565.34 7972845.941 15058088.24 12824844.7 8728338.162 16037877.03 12325450.57 7604033.011 13666528.1 11818801.61 PC(38:6) 6840991.457 16486041.02 15760208.05 7279166.396 6789004.629 13002298.93 16305123.67 12474247.59 7541671.739 16123830.84 11839095.2 6926142.953 13830187.61 6772392.385 6688159.475 13387715.68 6601470.115 15619390.38 14674718.49 7972845.941 12636687.12 18168529.99 7663051.566 15075604.41 11604280.59 6938549.246 12264832.91 11818801.61 PC(38:5) 9437355.822 12879719.55 12497568.49 9276105.85 9153255.753 10694198.53 12592075.71 10827900.19 10798772.61 12550441.3 10100019.07 8907725.678 10731620.98 9137993.899 8392984.439 10652590.97 9915821.93 12073366.62 11936373.89 10749104.79 9988279.639 17456038.62 10694180.09 11787839.62 10161940.63 9870619.774 9321273.013 11277482.45 PC(38:4) 12290509.91 13223178.74 11778681.81 12046054.12 14891117.57 14925715.93 12269201.97 9688121.225 12913217.6 12637597.15 10100019.07 15392549.97 16853179.43 12183991.87 14359871.81 16698656.12 13561344.7 12242224.89 11725732 17511786.62 16874139.09 17990407.15 14389962.92 11386892.69 8850722.483 15354297.43 14787884.25 12811220.07 SM(d41:2) 1151595.539 1775443.151 1690599.592 1332228.605 1168891.423 1400653.707 1617089.8 1759912.441 1467982.034 1972915.428 1945757.805 943001.6811 1129591.342 1380542.023 1053068.331 1205130.406 1191992.073 1874872.469 1913407.581 1144214.354 1323166.132 1794041.475 1441178.081 2039842.745 2152689.604 1176964.476 1128705.065 1861183.715 SM(d41:1) 1598416.478 3400145.714 1655907.226 1556646.03 1114212.417 1445477.69 2340257.248 1652026.663 1792234.533 2693534.096 2800549.509 907228.7002 1182292.954 1659813.882 1109769.17 1325040.972 1599939.559 2524042.405 3151039.109 1197557.32 1555055.867 2861111.526 2089080.559 2636129.609 2875077.542 985974.6555 1084904.017 2292590.386 SM(d42:3) 4802893.875 5795316.105 5972289.368 5524594.195 5033017.064 6097087.638 5797474.392 5768270.651 5259592.42 6940899.981 6755641.896 4605267.452 4984649.766 5475308.385 5483238.04 5739818.631 4815964.151 6183881.709 6754653.558 5348789.427 6185444.58 6754649.769 6733078.589 7343714.223 6441692.846 5633107.503 4594822.011 7473787.91 SM(d18:2/24:1) 3197252.516 3929536.748 1606009.855 2610014.038 3750364.846 3427286.746 3329095.599 2953217.645 2776068.228 3820621.03 2419828.119 3203559.498 3451358.837 2682040.584 2642109.37 3749654.801 2729894.495 3642102.009 3509066.782 3274574.895 4607144.681 3919859.01 3284778.356 3339146.942 3010274.295 3361125.167 4185377.034 3550447.398 SM(d42:2) 8413146.663 8164833.744 5248951.67 8245427.422 11134184.24 12155995.45 8071843.402 8295058.042 8759843.52 9238519.293 6755641.896 14608670.11 9900298.231 8989408.632 10819081.5 10004798.28 9186717.376 8949488.54 8144819.833 11176221.54 11274648.99 10063940.63 10301011.7 8339696.056 8850722.483 12210322.24 8550340.658 11638361.89 SM(d18:1/24:1(15Z)) 10607880.58 11763477.19 5248951.67 10757706.09 15915735.75 12848425.57 9201901.478 8105094.881 10421193.15 10458701.09 6755641.896 14608670.11 12167542.1 10326676.03 11409213.22 13747600.51 10717836.94 10300354.73 10812950.47 13810108.15 16722801.52 12557660.44 13053190.4 9943483.759 10620866.98 13380173.47 13386189.06 11097042.73 SM(d18:2/24:0) 10534722.78 8082007.702 7631258.636 9662610.26 13866499.39 12386805.49 7258496.209 5528740.402 11176352.08 8515002.04 9832468.898 15321288.17 12998864.85 12926918.2 12655046.85 12883876.92 11155299.67 9624921.638 10251238.75 14094852.65 12258343.19 12913906.12 10222378.03 7589276.573 11276476.05 13380173.47 11634070.08 9833964.7 SM(d42:1) 16387346.54 28077788.62 11446887.95 18294542.09 13046804.84 14079412.45 18000210.79 11207826.52 17519687.04 16385298.37 20133150.6 11829459.7 12847715.26 15452867.73 13114038.19 12595969.06 16696494.28 17814547.94 38968750.06 14949086.14 13090699.83 20929434.06 22253330.63 19085073.67 18029249.5 12210322.24 10722968.2 18855950.66 SM(d18:0/24:1(15Z)) 4199925.848 7767107.146 2017405.478 4264019.079 4139056.144 5003190.765 4579979.283 2985846.035 4231084.089 5942627.857 3732673.413 4566737.619 3999356.971 3746453.058 3490208.809 4899006.027 4411025.315 4688672.506 6315878.071 4883716.595 6961479.805 6059760.05 5658532.877 4813394.307 4598280.101 3762236.446 4165356.272 7282032.816 PC(40:7) 711776.5327 1200459.198 1435860.022 686428.2094 687239.5912 798633.5137 1248821.53 974975.1607 729242.2474 1246731.969 1014303.947 698993.3315 880226.0689 591240.9279 581835.45 711255.7299 719370.0965 1402046.399 1291669.512 671434.2887 731688.2563 1576939.453 753146.2334 1296520.523 909063.8526 716246.9008 756135.0087 958849.6761 PC(40:6) 2516314.372 5157224.746 4161323.122 2451730.014 2985020.831 4446447.328 4403964.262 3233904.046 2621928.02 4772100.49 3936547.314 2824550.557 4365230.805 2756826.335 2667585.849 4493406.826 2797529.697 4035221.801 4178041.559 3343170.201 5474755.783 5043707.276 3320658.116 4508243.625 3242186.17 2909291.514 4387318.56 3304954.197 SM(d43:2) 624948.1496 892774.7729 623327.8413 736897.8748 706431.5866 768960.7672 799650.4347 793482.3776 829926.0764 862486.6991 987148.3566 570460.1055 653591.6632 720741.485 579842.567 702842.7472 637355.4037 883501.8461 861360.5119 754859.3546 700045.935 1008718.678 872313.851 839517.0071 1173856.408 579103.3672 588204.5223 911568.7182 SM(d43:1) 417952.6894 869287.6383 382403.891 501710.6658 379191.3369 424178.0756 687984.5026 425093.8634 596395.8222 700093.7392 776268.0685 294500.6792 436722.8436 445219.1285 313199.8283 399299.2368 454213.3169 761011.6317 1230791.108 433742.9293 503395.1532 720570.8018 621325.7691 681025.7445 690621.7934 330727.1796 316580.5899 730602.9607 SM(d44:2) 1397711.262 1672906.308 939735.5846 1778659.155 595907.0477 1681881.796 1539506.47 1105978.902 2117135.052 1571910.199 1663036.031 1611914.425 1502620.031 1620662.036 1583030.138 1873207.199 1513879.886 1631157.527 1724044.733 1755472.965 1887395.914 1846244.382 1958989.003 1480749.922 2032490.729 1587676.578 1400898.501 1586464.017 Phosphocreatine 167931.8942 363476.5261 228323.664 94286.12039 209657.543 216121.0248 305615.3277 211077.9228 175863.0386 295488.5107 256079.0649 216724.9657 239775.4457 143918.2963 240147.8942 270702.8276 138179.257 357294.9796 219521.8961 243094.2306 235421.7412 219488.3527 178865.7278 356379.144 239830.5472 265170.316 187138.1566 284413.7375 4-Hydroxy-2-butynal 193152.519 237744.4087 248258.5818 236757.4637 369177.7861 347268.083 277238.8379 229078.2384 173612.5706 232275.0863 226588.138 232544.129 366452.3831 247846.6093 234892.054 318823.5231 187672.0703 318470.0562 239552.2506 264282.0464 336793.983 151187.9696 192569.5136 248149.2098 236634.1046 237931.6552 309842.3345 165711.2003 3-Butynoate 289742.6213 114737.2509 151801.4772 233641.755 155385.9194 200431.3757 92907.2644 162217.8147 76683.73391 80189.37377 95150.10169 140661.1836 211585.3856 95382.50684 99492.34524 149941.3472 261008.1291 127683.7013 84335.4843 128169.0488 127034.6009 128085.8265 106869.5071 121945.3763 80351.84238 121817.6028 120572.8456 204894.3479 Maleamate 575335.3207 359529.214 257210.4491 736893.0435 857697.548 455187.2122 318544.6299 316843.7913 564344.6592 378586.1864 273334.6089 1087180.526 484649.8756 630146.4941 913954.3684 466558.2926 804017.5858 401193.5665 347963.401 804733.7771 455911.7136 760687.0162 846906.1304 473860.0264 260004.0685 771191.9799 484545.5712 816865.6082 1,4-Lactone 320158.4098 64969.77306 113219.9608 265807.0547 80896.60454 102763.5061 51795.58447 104027.3098 76638.81962 41154.01168 86350.16215 131232.367 131217.7899 101331.0542 83239.37494 102816.4306 286742.7401 71812.57459 92819.76674 102660.5021 114081.1572 141562.2111 61683.72728 93096.38039 80358.02969 90066.8178 98239.63618 133182.444 Creatinine 10681038.37 7805296.373 13880042.88 12432558.53 1896025.547 1463381.143 6746467.702 9118231.741 1038247.332 1117306.85 874673.6914 1869851.874 1130332.636 1272629.187 809194.7595 1120857.165 2563258.561 1969362.182 2954998.562 1039516.205 1314900.736 1495506.476 1087728.45 968869.2012 741624.7373 850696.2578 938141.5373 789780.7605 L-Asparagine 13461034.66 13566637.92 12884661.32 11788384.52 19262821.81 18926423.29 11946328.23 10701258.09 13366312.96 12201817.93 13912609.05 15321288.17 19347147.69 13075503.47 15408994.87 18785988.13 13561344.7 12411083.16 12498085.61 15732133.51 17176814.23 13982643.18 14625863.95 13712384.86 12915498.73 19083198.23 17591274.63 12991659.79 Creatine 523809827 619085186.3 479442118.7 612609490.5 516407563.4 660116714.9 540813507.9 438814902.5 555041809.2 597017520.4 465537302.9 511659762.9 763305436.2 656746878.6 478662393.8 687380025.6 490687364.6 542035060.6 549775338.7 523218014.9 693882759.7 535259143.4 576384853.4 545287819.1 507441422.4 603204541.8 658796739.3 548536746.6 4-Aminobutanal 289301.4569 215068.039 276876.3028 253601.1649 353287.7512 230584.8321 242412.4912 290640.1541 359662.2075 235913.407 223220.0157 314780.1856 207628.1948 300882.7737 283998.0208 196380.5596 388198.9147 243014.2852 197132.0454 254771.4245 245053.739 256617.5445 293751.754 268955.674 187803.1935 356062.0218 287886.4219 309541.5754 N,N-Dimethylglycine 1509323.175 2883077.566 1642858.603 992056.0083 684817.3515 701631.6994 2528094.694 1482428.344 832309.2636 1339991.771 1025282.785 668384.7381 623528.8124 935540.7576 588980.7566 618280.2038 975167.5888 2265866.547 1486392.231 655802.1717 579396.2662 1246237.028 791856.7572 1296742.848 1050215.585 689969.2546 599563.1155 904595.3997 L-Threonine 10900511.76 11076558.81 10617403.32 9533775.457 10724336.96 9617085.007 10412677.99 10004726.49 9061907.089 8802740.081 8294055.397 10332961.79 11185069.76 9583749.699 8851975.776 8853166.822 10061642.84 10384783.87 8846959.473 8613521.061 8853247.861 10331124.9 9750575.965 9382158.063 8326235.225 9285694.158 9811866.329 10916603.02 methiin 431810.1021 261240.3981 312672.885 315375.6616 544707.2187 376703.1191 252662.8999 422505.1008 509168.7836 254384.7532 340787.4985 428258.9989 256839.9748 352284.9645 305444.8008 340975.2666 342526.2789 273725.3575 236776.3634 395536.135 340268.1261 278646.9149 357711.4777 283300.8783 274112.0792 459237.2111 402028.2134 368675.4494 D-Erythrose 4-phosphate 239214.6341 195781.4103 140982.1462 224017.916 572426.7694 382483.5162 260500.5337 201267.0775 424668.4823 304132.1914 294783.4374 488763.8348 474874.0396 602599.6215 731605.4706 432520.7453 268065.7473 375817.4659 231382.8559 589950.7799 246342.6859 275003.8017 385570.4312 338762.6637 441356.8064 680806.3034 437133.2752 320332.2653 xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 760945.1111 628413.4305 525738.5248 799882.553 790278.5255 581050.6679 488365.2929 733844.3929 823506.848 539684.5007 512956.7671 797873.3622 583324.7688 683678.1439 628262.0139 645606.5739 833821.9218 454056.7864 494347.5578 706582.8826 574393.992 549257.3167 681229.101 656162.6748 533629.2761 854903.4267 677228.5054 641687.7367 L-Glutamine 216547079.3 179457425.7 186357547.9 237700212.4 250006836.2 217730804.6 188073951.3 176665740 228813154 251008826.1 202000381.4 252266791.2 212365175.8 239222279.3 253756638.9 200095965.6 196129124.9 202629929.2 186769144.4 221388847.1 239113361 208403726.4 220960632.7 190048842.8 197338330.9 252980329 205348345.3 206603478.6 Glycyl-Cysteine 611342.994 1077422.779 479378.3866 479005.1018 770930.575 837356.8026 925695.0441 585301.8679 246859.0217 752315.5045 803978.9089 856603.3338 726885.0919 235328.7417 614292.4896 633031.883 592543.1796 1163916.55 894873.9003 670765.1391 650907.0516 945218.8861 641936.5897 684244.7469 600984.8312 673907.974 638488.8917 654152.0614 Arsenobetaine 0 419973.5232 440628.0096 0 174715.0425 363782.8059 396176.7946 387784.4257 0 380592.1054 407046.5708 152965.3137 350526.0341 0 142345.6513 341373.2092 0 389695.8219 420792.1989 152238.301 367500.6598 226026.9917 0 385395.7733 561911.6368 144517.3092 365134.2819 215360.8948 Betaine aldehyde 48392.15098 78338.27797 64142.60381 65319.97508 45725.9451 94660.96172 87457.54044 89758.93927 79827.21863 95901.97885 78139.87297 66085.75429 91570.98056 67159.42033 45163.32854 73434.90446 44770.08696 94897.61801 73594.42633 71407.56891 96585.937 107757.4943 63706.06259 77848.5693 91253.60199 38845.91552 98263.79348 69494.38431 L-Valine 21581550.14 18804390.54 18856950.69 17972455.08 22404984.23 21388397.06 20179608.5 18236463.48 21899608.8 21527493.07 24012628.13 21877374.26 19649446.87 22807838.43 21507022.63 19721688.69 20925300.69 19418701.55 19589695.98 22494815.33 24743692.74 21641925.43 22410597.98 18443558.59 19668272.18 25736727.11 20324580.25 17051553.47 Betaine 112663007.5 86723444.96 84607432.71 124325585.3 128418812.1 162336394.9 74180240.86 70919580.21 139704401 81054933.42 86953806.58 128271249.8 163997306.6 130012108.3 129173276.1 176343566.8 131238819.7 72440199.69 72320383 138101081.5 198252217.1 87102070.26 118736852.5 66396810.91 70150170.79 157929916.4 167502575.2 84536008.47 L-Methionine 36139951.75 35118701.97 30137941.72 34849814.34 40165032.71 41776617.27 32125936.74 28367832.08 33680088.01 33990778.53 37858349.63 32210336.05 33252910.09 33208807.1 36653736.73 34548943.69 33903361.75 36979962.08 35598479.79 40504904.82 36472354.44 33130848.81 35778323.1 31995564.68 31206991.87 37727702.25 40228651.95 29321454.38 1-deoxyxylonojirimycin 102111.207 68642.0226 55214.37684 89988.53353 85336.08304 83239.98208 59065.90959 55909.31947 81530.11378 65591.32852 53838.63033 86991.1565 84691.31245 116734.9932 75368.68264 81395.07329 72228.56033 72951.05534 63714.04898 78127.5669 84366.56914 66362.23962 103846.1527 72973.58093 61540.61513 76296.57206 100968.7038 58568.20954 L-Methionine S-oxide 2369144.478 1810578.382 2406089.673 2894387.235 1913664.008 1332944.139 1432062.768 1405494.53 3047906.562 1586876.818 1222114.849 1990354.34 1337161.297 3296095.573 1681436.241 1394512.51 2790404.705 1404260.342 1034228.871 1832640.326 1542743.799 1141001.607 1847958.644 1366012.845 1629132.491 2696164.178 1636833.062 1729394.604 4-amino-4-deoxy-L-arabinose 102484.4831 138748.9255 68297.95895 101902.1394 82418.81365 100370.1382 118974.9737 81308.52702 73311.731 94899.51644 60621.18401 82284.28639 81940.90349 87073.09638 75859.44995 105563.6452 91851.17334 127840.8846 79001.05519 61271.68254 113970.2078 91590.09794 79264.14104 74943.48955 55336.87843 67878.05872 95805.17631 87166.14998 L-Ornithine 7462095.301 9359262.872 9566722.783 6570574.977 13866499.39 11078881.93 9201901.478 7788489.612 9741550.121 9848610.19 9899356.442 12185768.73 13905762.4 9732334.966 13441889.14 11948176.36 8093060.546 8865059.403 9057601.366 13454177.52 9155923.002 8522372.925 9357407.579 8740642.982 9440770.649 14476909 10793052.96 9833964.7 Ribitol 194240.9927 121457.2177 280486.3064 192859.8227 328921.9253 712122.785 117196.2673 234381.06 117777.1345 85377.6317 79908.51547 332166.6187 665917.7234 150903.9049 352370.4358 786925.4292 160364.2568 116482.0127 92329.62938 358088.2071 557462.6283 166672.8145 131805.4747 95051.58556 76054.61174 465691.1341 1137637.017 159789.1969 Choline 40090472.79 13394908.33 16479094.74 38457188.84 30123774.53 26389281.26 13318541.61 14943768.69 45536083.12 13160532.2 14982809.75 28219674.95 24637383.38 46952944.26 25703514.85 26271592.6 39007093.62 12917657.99 15025788.31 30752405.77 27089425.08 14249827.45 40732244.76 17481285.96 16849153.17 36411619.61 25090343.9 14344957.68 Choline phosphate 47552568.1 30911326.92 39649365.52 55592217.7 9631410.904 6847812.296 23731219.6 34003405.87 72721804.39 66325596.06 93642560.93 7411227.764 5727862.887 92122865.32 18490793.84 10364683.11 71962619.45 54119076.93 69792680.29 13382991.4 9458598.143 100639406.3 95933086.1 85802642.12 96374533.71 27418388.26 16189579.44 123601207.7 sn-glycero-3-Phosphoethanolamine 478470.0079 313740.5767 357020.8663 430409.0971 365955.1485 433544.6356 311049.6206 349194.4781 491043.0815 335890.6091 386191.9544 393567.2822 449091.084 560717.753 364481.8648 407309.0585 436795.3281 318983.3854 401096.1727 370225.1966 484189.2805 360722.3307 526381.5015 310018.8789 392635.341 389734.6586 464713.7306 365423.7283 Hypoxanthine 253857555.8 272191406.5 244974462 247362822.7 240443733.2 316979121.8 288971993.8 214025161.7 263550464.5 244907917.1 205344758.6 295736492.5 297008946.9 332088071 266214975.2 243282145.2 308411226.2 265107490.7 229599662.5 256270048.1 267867499.4 278762249.4 269713512.6 249388987.8 213072948.7 266872312.4 277535647.6 263441990.1 Furfural 131528.6773 113559.4408 97065.21187 193749.1654 117326.6051 142428.8967 119288.7161 187797.5219 114026.7675 84522.98014 83399.8728 90460.87157 121767.9293 119670.5389 67865.85964 74026.09965 117984.4735 122214.3686 65887.045 74682.58111 98657.68327 85946.0391 90430.41194 87606.139 81487.7363 83840.14182 94208.09799 148123.8254 2-Furoate 59865.75692 63215.99129 79277.66562 65520.82152 74230.79092 70703.38444 79875.41827 77524.57957 65625.1689 84009.80927 69272.76898 75607.98497 57123.22701 72332.88652 72844.83478 51424.84871 49567.54651 94596.78644 74510.33463 85600.20794 64558.92858 82629.37784 54735.66786 71033.16695 62089.4009 66047.85845 52486.60232 64942.88402 Adenine 1006773.736 1931955.142 1811253.523 956036.2129 930272.6199 683553.5991 1442684.405 1391350.665 922578.2239 1018656.786 895722.9505 963687.558 654380.1445 942036.534 1046381.237 693518.5361 944191.5818 1298905.338 1321405.301 999702.9619 551868.4351 982378.0944 863731.7715 1082476.51 1193936.566 1073324.431 569337.1794 815960.6466 2-Hydroxyadenine 664027.9931 387727.428 505833.7622 582692.5595 398270.5813 300198.15 380798.3186 478543.9168 1347495.484 795994.3085 1272494.965 369269.0108 308160.7874 1176614.038 511659.322 396349.0359 822001.1319 512345.449 785574.6309 405019.4615 319156.5587 610932.5181 1194967.978 788079.2252 1207096.034 577717.5048 346510.8997 890123.7958 2-Furanmethanol 124916.367 149568.0241 129846.8421 93591.97251 162566.0381 178845.7202 145233.4875 128277.1561 122951.4127 220313.1376 146618.5405 120101.7853 180385.0634 130009.8215 109240.7167 168620.7195 110398.3229 170728.5249 227664.456 144669.4808 215792.5489 192919.5633 149860.9342 175928.1938 162545.5877 168492.2678 200291.2043 231280.2877 [FA (5:2)] 2,4-pentadienoic acid 1489990.679 367086.47 498513.4911 1224925.801 352254.5519 352218.7901 267671.3324 344703.5115 274588.1742 243283.6863 399727.0251 413842.8693 487301.7479 282867.6459 327080.4639 382604.0896 1375437.239 243458.4616 361292.7102 368849.4135 350084.6612 553373.0676 294497.5698 252076.0089 336378.5099 393366.0413 372029.4833 536256.4704 1-Pyrroline-2-carboxylate 109722.3841 77382.91135 107801.7672 131683.7939 80169.21102 96362.13389 83484.83137 88711.66844 138338.3774 147519.7065 77098.19881 91805.4148 104303.09 185671.1857 117937.3219 82144.38165 255683.9342 92633.67054 114737.3079 118711.6718 100707.4916 102057.3268 211287.1424 167587.4953 83747.75393 126023.6178 71210.01411 135837.107 (S)-1-Pyrroline-5-carboxylate 55072.05226 61327.4152 50215.12046 51700.91344 88330.9566 62494.51116 75297.98938 45992.19864 46453.45962 70873.85774 67628.92399 54833.28139 74616.89694 55514.65949 69236.74284 83758.83623 53193.9075 60321.50518 57447.24423 66327.77714 84651.19016 102863.3396 59104.41366 61696.71683 69390.8321 69387.92652 75144.39183 83205.56863 5,6-Dihydrothymine 4582129.614 3915991.576 3287096.64 3757256.076 5647064.25 2605883.822 3903761.005 3222578.443 4487599.493 3120807.987 3294086.104 5796618.396 2480794.247 4754288.349 6092764.437 3072539.05 4115584.494 3250609.798 3669762.673 5281603.607 2382805.693 8635695.569 3638331.488 3461034.005 3122669.62 6357130.258 3251346.582 9112205.823 N-Carbamoyl-L-aspartate 1212517.237 1580368.314 1569874.048 2587794.06 435575.0508 241380.0581 1308392.642 1194271.088 1686224.379 1428186.729 1997434.787 543112.5414 270082.7101 3686176.845 790840.7614 397363.5513 1035305.226 1021196.271 1256254.553 508059.2411 233081.0928 876678.886 1068766.234 885355.4648 1215714.753 660092.7164 299441.9533 640499.0336 L-Proline 84131466.63 91875332.78 73547637.58 92761058.5 84701769.65 99248317.27 69902163.86 72819211.82 74685217.59 92385192.93 96318062.67 76250131.8 83888023.18 88408233.66 79339931.03 82773510.93 82388814.56 92872050.89 96895270.42 86135210.61 104422923.5 100639406.3 98292096.42 89812111.38 85884788.54 87007685.42 85503406.58 98339647 L-Glutamate 5-semialdehyde 42285206.71 47397367.94 44570974.35 37490927.81 68990957.54 69781568.81 40359217.01 41348648.1 51350806.84 48632960.05 47824593.62 58363418.64 76330543.62 54827963.39 60783566.99 64491361.56 42944258.21 46351596.31 46200788.36 60223461.3 63259104.38 51833747.33 51976860.59 51401395.89 44909221.49 63683776.47 75691540.25 60717965.53 L-Glutamate 68622013.65 30653732.53 32128704.84 61132114.25 71040193.9 70320125.57 28332170.34 37359421.72 63659897.3 37999947.28 50700757.99 74824895.69 64843174.68 70726586.93 65570190.93 62763914.38 59057468.85 30985493.34 41426238.8 74033569.45 74458084.58 29924637.63 67389061.3 41457912.13 45433708.75 73115702.03 67491623.39 42222894.31 Ganglioside GA1 (d18:1/24:1(15Z)) 494422.0199 502405.1773 175091.3839 477357.0631 485546.8749 537620.2487 548942.4596 287145.3662 1339954.656 404593.6804 717071.84 615720.3487 489289.365 740727.7356 532093.0835 1171803.451 772587.1645 459821.8717 731942.7042 596232.1545 685253.7279 636529.7726 769605.4415 578101.3656 505013.7839 408516.6658 911876.7481 687045.9402 Ectoine 310014.0753 254359.6763 433469.2462 466879.5727 415016.9836 276969.2833 229252.9901 251319.9168 453930.8434 291062.6281 240047.4376 409074.0292 411061.469 494666.4944 489405.0451 291114.8654 269527.1007 253261.1594 386931.6025 521204.0704 597432.0157 279721.9975 382128.8072 411481.6058 325525.6803 491792.0688 286044.0907 472045.643 Asp-Gly 449551.9196 396378.4405 439289.809 346534.0971 233108.5984 306893.0597 370852.3192 412017.8284 408935.5013 441078.2055 455367.3028 323360.9532 379752.9567 412808.9673 397386.9127 387726.3753 372272.127 429323.7456 438884.3188 329894.9425 377239.6817 315891.3437 433447.9953 354150.8063 432499.0771 381606.8887 430231.5471 276336.8046 3-Ethylmalate 1376992.334 1332757.208 1021079.686 1204222.773 1531667.565 1898491.825 1355151.822 1128227.941 1261379.803 1157939.993 1333418.481 1546608.325 1406477.083 1315366.674 1702333.625 1556831.725 1315222.226 1393476.525 1167718.168 1729754.842 1343465.04 1762362.995 1619986.64 1183876.589 1043706.862 1888751.137 1549711.574 1543245.998 5-Guanidino-2-oxopentanoate 323777.2059 194356.739 439147.0339 438286.7414 299910.7794 401569.6792 234712.9615 184625.6318 566229.9134 596672.3288 261668.2299 294732.8368 331082.4576 409375.8118 285092.7356 286541.7188 426989.1453 250881.3131 341482.8935 276744.8015 437569.269 305506.114 486153.102 560983.9891 283638.4068 364267.2029 352923.8961 563688.2698 L-Pipecolate 2732734.523 2895745.199 3533183.164 2257626.533 348110.6544 222423.5334 3063139.054 4738442.994 2929169.715 2560358.879 5077718.37 531408.9034 302297.0808 2573992.35 1133527.546 637666.1649 1797630.973 2053666.153 3176808.336 479328.7882 286136.8054 2551545.603 2755288.072 2300158.739 4499014.004 1069487.319 444937.0379 1692449.346 (R)-piperidine-3-carboxylate 51742.38943 112319.2446 131225.2814 41894.37055 55955.19403 101851.1813 128489.9996 108390.9713 45539.88252 92268.0024 113508.3913 61827.92822 94199.66089 47893.22201 55617.22506 90365.5851 45120.69511 116336.6626 124601.4812 51726.79671 97903.1295 80897.46717 46408.89284 107892.625 100172.0366 59351.65399 88169.75386 64710.0604 N4-Acetylaminobutanal 907909.8432 78156.72759 760883.974 1546259.046 425238.7453 138102.2904 182219.9477 920460.6408 2255326.304 143133.4389 600672.7572 382408.1289 112870.0835 2507681.903 829988.8702 496917.862 604679.2161 196438.7274 145429.6857 636692.0341 41779.09797 177492.497 958510.7118 238117.5428 1133866.221 886271.708 549245.1929 768845.1293 [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid 619372.931 1895327.581 1305868.305 607534.5265 77868.56969 194910.4355 1756948.713 1336866.381 529552.1277 2015432.445 1664841.828 87245.35513 162179.0951 638046.1227 81493.14338 156677.7052 517010.4542 1957626.954 1505921.718 80210.27265 202980.2865 2359213.455 689503.0348 1506517.077 1210493.482 69411.56917 159990.8578 1782001.917 6-Amino-2-oxohexanoate 47384.52235 321594.0126 290051.6639 33282.89878 27747.93845 188246.2164 398146.9298 227160.8175 35439.75285 302738.4877 180469.9501 34165.84628 191222.0403 35834.0853 36806.58187 212239.7843 30512.34489 306310.651 231796.3722 35226.75957 149651.0431 335360.9776 47613.56692 257327.3861 191739.5524 33806.86416 156246.5467 377288.9085 N-Formyl-L-methionine 45596.5115 74551.06351 93187.99332 46137.04154 71388.62816 91552.18491 76733.67393 83144.09552 0 125786.2261 69230.379 51252.75981 71467.5653 23110.78406 72592.30247 62010.23682 0 74870.85519 69070.53515 78380.63357 58917.39501 90054.20594 21125.99554 123312.1668 66699.28026 86249.45848 83097.34752 89762.25463 L-2-Aminoadipate 200101.0237 296558.5479 160353.723 291453.4743 273315.6832 296677.768 177835.108 156676.1342 176000.0645 245759.2936 159512.5255 335160.2157 237342.3388 218534.474 242541.411 185569.4731 407508.2919 231907.5531 170857.6399 233543.5887 184534.5777 324353.8209 246823.2492 248786.9159 136463.1539 318580.4909 140323.6617 392937.797 4-Methyl-L-glutamate 1791625.123 1521158.526 1145323.006 2250899.907 10109566.06 8309161.446 1806930.577 1136156.766 3013851.16 1433750.322 953903.2408 6518258.195 9522424.253 4610730.465 6124290.585 10148752.21 1406491.352 2163308.363 749451.8284 8044032.065 4389465.26 1677505.718 2362531.333 1927042.943 1140483.775 8481421.436 11003307.24 2275122.693 gamma-thiomethyl glutamate 148993.7525 127997.754 123774.7726 150943.198 255405.6989 468796.0126 123010.1512 123243.7655 132026.1338 323204.3681 268029.8623 270156.5775 525391.7283 145316.89 311425.3555 417398.3847 133841.5976 202705.4933 140941.4555 224032.6776 426667.7144 208613.8696 141917.9622 331687.1533 169822.203 240171.5548 387953.7044 320618.4033 3-propylphosphoenolpyruvate 106075.6051 92644.73503 51695.18027 83247.34803 63245.822 62267.37965 61742.07251 60087.59878 103560.1468 80448.356 58297.32785 34919.14481 40567.21004 98123.16788 50748.80743 51690.61242 108132.3571 78192.38979 61730.3509 70119.60061 45479.67695 80847.84326 107645.2652 76860.26019 60357.19466 47171.8804 33653.13008 73847.05554 6-deoxy-5-ketofructose-1-phosphate 647883.6219 568328.1435 422572.825 616567.5775 318711.4344 322948.5427 628756.9481 464872.3077 720089.1549 648245.4912 447500.9932 338866.0968 379394.7794 655171.364 439914.3452 374109.1656 572324.6091 615168.0542 458125.8852 358206.0423 244897.6485 769502.1487 707621.3643 514284.5479 470405.1234 383769.1485 270243.0656 755600.5156 D-myo-Inositol 1,2-cyclic phosphate 266404.621 124841.4446 282299.1277 204883.3307 280559.6483 162353.6576 107944.0429 285165.6928 154514.4362 102037.7569 157290.6571 283039.0863 161196.2803 159524.0211 188329.7598 173946.2277 232566.5807 87871.96607 122594.9746 168899.9696 135100.5506 76684.24268 180099.8342 80302.71529 116547.1229 186038.3227 171624.008 92866.17728 L-Citrulline 13314719.07 19405444.12 13990640.83 15975515.63 22473292.11 18695613.25 18000210.79 12854173.91 13215281.17 17256856.79 16588110.79 18670593.02 20405194.83 17681646.73 18359653.46 19505757.79 13415523.79 16716969.16 15587500.02 18864322.98 21565603.77 19237267.05 14154061.88 18603937.36 14292277.79 20399280.87 17381020.35 19758149.26 L-Leucine 69938854 71096051.91 66911760.51 63386723.31 70357115.12 59933673.76 61911038.89 56925627.33 69097041.55 66761375.27 70900796.14 71261805.42 70208985.17 65748980.49 67537296.66 61324375.06 63869558.9 56989667.59 58839301.89 65135303.89 76425472.99 60205520.96 61727436.55 56052380.22 66872125.43 80427272.23 69594166.18 78130398.44 L-Isoleucine 66134648.55 58216332.36 57510934.65 55141295.88 65234024.21 68781391.97 54081350.79 46540974.51 61847515.88 57610011.82 56453086.73 66701049.87 57361269.91 71172342.73 69504402.39 69169864.35 61682245.24 60113545.67 55960529.37 66345468.01 62729422.88 65371083.4 63771912.16 51481585.27 47400535.97 76040330.11 64898487.29 54222135.64 N-hydroxyisoleucine 28708.37697 536850.4309 549210.4169 24543.96864 231367.1317 823636.6844 427633.6512 531219.3559 26223.09718 461115.0885 541405.8369 189231.4709 729603.7063 36602.53811 209785.6992 779496.2367 24622.61836 535376.0291 556192.4562 225829.8825 727147.2779 264663.9099 39620.3277 451851.4983 549887.6435 219084.6436 677223.0738 273643.9109 Deoxymannojirimycin 53127.35798 108638.8982 64857.03632 57147.97847 77574.02393 69473.86417 108744.568 84415.10737 49995.95144 80078.00494 50083.91898 60198.93903 74235.89959 53956.33088 56991.96558 66886.68189 48261.48101 89981.7711 71245.69796 57196.16013 90778.06211 128507.8802 26336.34438 94752.42904 83181.03109 45225.33763 72697.54673 143527.9976 D-Glucosamine 345197.9003 308880.1731 337050.1251 306809.0329 588414.2284 2025081.515 311812.5107 253140.6939 393885.5143 338198.2507 277338.121 634812.4553 2053219.827 373744.972 608114.5072 2022458.096 331608.6673 345047.4516 289647.9392 622996.1352 2019250.096 346072.8958 345457.4021 263418.3714 282057.8973 685186.2081 2010727.019 317804.0793 D-Glucose oxime 291517.5894 275462.5869 260450.3815 186824.496 228357.7001 221810.5404 379485.7611 240119.3326 276504.6967 264127.9593 242491.2367 238232.8921 225139.8197 268420.1664 235846.715 227848.8667 209975.2078 123702.6299 266873.4256 237613.2772 174551.6067 309881.0337 239828.6853 279148.9226 227654.2681 302627.4444 228349.3093 267874.802 2-Amino-2-deoxy-D-gluconate 106557.5664 711563.8266 630774.9543 98896.83618 1010496.808 182032.8462 748855.9385 685144.7245 97104.90079 627106.1139 594975.4017 1142621.854 168616.5916 114446.1185 876801.8884 170709.8847 93431.62711 736868.9616 690554.6 854409.3234 168042.3059 405883.9024 106739.6878 597061.9954 637879.5596 1074083.281 176046.8272 360198.8988 D-Mannose 6-phosphate 328119.1441 224044.4791 379810.2654 285229.9078 144406.3671 223914.2296 212689.1134 349060.1187 202103.8673 306537.0389 325793.1297 354410.5681 302433.3279 224863.951 246662.0877 389259.1248 291832.6418 369067.0397 284565.282 231781.3317 316342.9095 282825.6768 258091.2094 296019.3409 285072.6746 246128.1996 395361.5758 324109.5172 N-Acetylputrescine 116821.914 186486.4253 113228.6704 248206.8919 182644.6588 106070.4249 197713.8386 128763.0462 273894.8674 214936.8886 116318.7969 134522.8364 136693.2311 125231.7953 218190.3838 132500.0913 114646.5076 215016.3565 203129.2175 240391.1377 189816.188 173058.6436 117045.5772 164074.649 97832.96684 106078.8082 123476.3477 250181.3906 epsilon-aminocaproamide 2885374.426 2200959.032 2541908.934 2500728.466 3101018.538 2541381.84 1853774.511 2187162.07 2959215.789 1899689.486 2294765.803 2891501.558 2645970.143 2635780.79 2699326.903 2577690.211 2580032.887 2051682.068 2395225.106 3502447.018 2880346.873 2042927.625 2794011.619 1950490.519 2365912.524 4086052.729 2446942.797 2420285.771 L-Lysine 2733038.859 3494659.886 5293717.297 2563894.238 5911189.642 4628060.977 3987118.932 5372916.787 3386926.288 3819890.228 4537408.485 4987351.518 4670965.996 3514808.628 4582524.916 4919608.354 2760606.384 3999797.446 4411883.549 4766663.115 4962287.044 3433207.587 3039251.973 4107607.032 4619907.333 5778633.706 4917274.28 3742040.547 L-Arginine 21801023.53 20693416.07 20847713.81 16619689.65 32856089.68 31851785.54 19453142.6 22352331.98 21219965.77 19087129.48 20868913.58 29573649.25 29852044.29 22956423.7 25965795.61 32317657.75 19321270.67 19925276.37 18747128.41 27976146.92 26559743.58 23601276.71 19737052.96 18202990.43 23601926.62 29831206.43 30416785.62 25081120.98 glycerophosphoserine 790490.2986 818872.7663 270883.0344 612848.2375 508531.4515 513734.7274 624872.1716 652133.797 858556.5111 702498.0965 635311.7257 436560.153 1065001.626 768012.6807 400755.1305 884732.1392 728939.0469 932690.6835 680143.8 480903.2473 1134542.2 692542.8384 422640.7302 621866.0256 650388.2119 566332.3846 950253.1474 575426.2118 alpha-D-Glucosamine 1-phosphate 200978.3914 50062.98019 47671.44103 194677.1987 181583.3251 120539.3173 62613.94511 39891.44268 199895.4522 61187.80001 38375.8293 218633.9804 134819.2596 254347.0522 186692.718 160202.7884 211588.6022 53659.54166 56048.13775 158098.6653 109122.8891 77829.35686 238053.874 50833.21651 44798.82307 241681.1198 140048.8527 89031.77685 3-deoxy-D-galactose 397650.0747 382911.6204 358565.4358 460795.9933 332382.1463 243132.6757 395824.9883 295689.6718 163528.1311 138695.5451 131256.8651 388611.6472 239744.6962 194250.4178 165680.2893 230909.0798 291234.4343 282889.3224 227237.6648 212666.7672 201478.0247 272050.6642 171196.2536 143338.8267 161161.9964 196069.9227 177332.4993 167671.2409 Picolinamide 523666.2548 544288.469 519836.3268 753503.0705 644197.8149 497661.02 435518.6819 495679.3063 472396.1782 494463.2561 534389.6262 528579.4534 400931.6595 590634.1892 447162.4741 426070.1246 480338.3179 608314.4134 596463.3242 521636.3482 527811.2001 469015.0354 613015.9096 453894.0222 582094.5212 541547.3498 483427.6316 566548.4085 Nicotinamide 1732179.84 2253647.818 1794951.938 2890131.821 4302835.554 3570527.457 2626249.319 3296053.344 2242480.862 2578256.767 1312664.614 5626731.677 3178632.45 2032780.175 3117088.195 3007119.906 4561987.506 2825135.283 1624003.877 3635719.189 2048280.804 3887199.296 2541138.295 3488972.789 1062642.982 3387814.591 3193362.306 3792941.69 1-Methylhypoxanthine 159089.4714 183275.0819 129848.069 118417.0602 182180.3786 163089.9657 185382.4708 106821.3908 110668.6347 128118.5845 147908.3936 172049.4479 152363.7831 159346.5314 121250.0202 135882.66 169470.9093 144903.8812 107226.1362 159947.4246 154830.5478 114896.303 152776.9045 131137.1472 131213.354 192742.8384 141796.8104 152159.3457 N-Ethylmaleimide 425132.487 395924.7792 365119.2976 373342.6066 392389.5291 542113.7355 453278.5031 339521.2769 383888.6025 367149.7057 393092.8259 388091.2579 542019.5059 460691.2659 327771.1435 579661.5025 371187.5384 410579.4217 385303.0774 397564.9395 538859.4102 379132.1058 460404.2096 342370.6599 456556.1603 391148.7163 644757.3164 301508.7093 4-Imidazolone-5-propanoate 257145.2444 264831.9079 185989.6542 285059.1011 131365.8168 102952.2053 250653.2632 122914.783 161923.6662 184572.8145 119145.4017 137212.5353 111246.4299 194029.7106 71990.90088 46875.2831 167384.1665 184374.0807 135098.4579 95991.04081 86432.77032 251973.6871 202749.1591 150965.0001 142472.1388 53880.1661 103974.0479 197142.4743 2,3-Dimethylmaleate 1515207.805 976316.5511 1830982.954 1763060.804 516136.6799 860141.6004 901809.955 1783872.178 347125.2006 281170.2221 286130.1333 555582.7338 714725.2962 413050.604 418247.5772 511128.0045 483901.4974 276419.5176 379841.2648 422433.8566 460849.1018 322969.8342 355608.8132 526421.3116 342098.9449 377123.9822 544875.5396 224575.3028 Methylitaconate 236412.8734 327681.5315 411120.4071 530887.9642 516136.6799 860141.6004 222815.7959 397770.987 272719.1794 254971.8567 130433.1659 424314.4352 714725.2962 347363.0775 380446.1982 505393.8246 576069.2445 471823.5791 197567.701 403990.911 379791.9898 358006.514 342033.5689 526421.3116 141907.8541 377358.1124 439848.1835 668256.0192 L-Histidine 39944157.2 44649694.44 37216210.6 33625883.71 46859204.82 46854438.15 43265080.63 44704663.95 40325486.55 41573336.82 45951742.4 49241907.55 45949475.76 43906946.3 38555272.27 39875239.18 34559555.84 40948131.53 41215596.91 48904867.51 48957703.99 45777570.67 48045176.73 45948517.69 46351561.45 45331735.26 47096958.38 50432901.53 a Cysteine adduct 1010219.285 594809.0079 456911.5534 889817.298 71708.71457 328900.9173 492509.7304 862877.7409 132832.4784 212493.6244 308302.6641 105828.9586 405705.0108 67771.01122 58479.33828 58724.04409 713411.5351 477666.3392 579021.6489 0 156028.9286 4279208.932 142000.5398 259337.9596 274570.7802 0 111781.0739 1963082.874 N(pi)-Methyl-L-histidine 2069734.122 4470866.638 2726761.797 1936624.957 1390657.477 709930.8109 4056835.847 3013801.963 925350.4123 1637418.818 1254796.437 1318773.109 541567.6159 1183506.258 837718.2023 391071.9997 1193950.812 2577417.028 1919852.521 950211.3427 513298.4946 2277249.784 994571.8212 1723727.969 1194804.511 869328.058 393686.2873 1457928.121 6-methyltetrahydropterin 878436.67 823183.8768 1016302.131 795228.7178 646565.494 1070487.061 968224.0735 741728.8931 698396.2708 1256019.949 741819.3114 1041028.975 1240926.242 1003822.653 791062.3067 1031140.666 1162364.454 1295099.272 1008401.454 817547.5464 797678.1998 1217818.419 861201.9295 1043692.714 818260.7667 794975.3297 923052.9018 925406.6402 S-Cysteinosuccinic acid 180971.6657 212532.0759 230525.3063 177445.4229 204167.1692 346834.5208 215414.8488 194164.434 213451.6168 233967.5711 258091.3557 206219.0159 332755.7072 201397.3459 222655.3245 277852.8844 216230.5375 263968.5417 227423.3368 229234.7148 260951.9636 244530.7963 212240.158 224761.1737 210676.3492 267056.2213 274721.7007 253989.1762 Asp-Ser 125795.6208 137253.2412 137556.0204 137175.8102 125413.148 125429.7252 160898.3878 125311.6233 174191.6241 152594.1511 150750.2991 132800.2381 146120.8208 173739.8817 140539.9507 161986.4001 125192.5607 165491.3063 166388.0164 122160.7397 145819.1049 118261.9759 140933.2842 131465.4475 173511.3255 158597.5998 152243.9951 135135.8872 4-(Trimethylammonio)but-2-enoate 1730173.67 6618472.72 6525279.124 1911750.5 11202492.12 68012025.17 6444491.565 5913621.597 1940211.889 6669202.972 7023192.07 9549081.926 69075363.23 2066350.23 10032239.21 79174662.63 1555182.929 7190382.138 7161824.336 9823685.177 74155409.44 6490012.661 1777028.119 6065244.029 7473943.43 10821123.9 79896625.82 6230349.386 5-Acetamidopentanoate 819562.7499 4745497.892 4808154.134 852085.5296 4149045.488 18772549.93 3981615.146 4158778.64 798207.6081 3781445.35 4778595.269 4248707.94 13905762.4 929286.1536 4013588.106 13459692.65 781007.5018 4504482.323 5593243.676 3780591.851 13771718.9 2624223.953 935669.0047 4028662.186 5222929.019 4567179.273 14647714.73 2427533.132 Calystegine C1 243383.554 160336.5429 170898.5464 236065.0974 335381.3531 233358.9043 146903.4131 173290.6487 307743.8987 156909.3867 191426.5269 275173.9431 225866.1644 316013.49 264533.2023 205169.8018 257395.1654 145710.4961 194034.1614 278237.352 286559.25 174849.2096 372253.7442 157847.2917 171106.8792 303645.9918 215489.9166 155725.2011 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 448655.0507 256404.0902 229522.4939 543180.0526 778681.3846 288979.9165 204318.7632 179535.2127 477461.5011 201657.661 192708.5102 819473.6171 261838.2556 596988.9025 808241.6967 259980.6214 435384.1007 207874.7332 262114.3011 788124.3636 286559.25 228260.36 493022.0486 179783.762 174735.8599 1015305.842 272085.9881 256039.0559 beta-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 408337.5601 188115.3208 428267.8245 417091.3227 1077547.053 1690679.505 192460.6324 471470.9155 400292.7074 293510.4544 502535.0189 1037652.858 1824594.356 482590.7376 1465628.35 2242247.499 329692.8767 199256.9588 465079.7884 1181051.928 1784023.463 160355.6879 380801.3724 284833.6734 407205.8429 1464509.157 2304567.01 271825.8397 Val-Gly 927921.3355 1801510.201 1550445.306 1030665.464 419051.5884 474318.6717 1917302.542 1456890.805 680267.9729 1548171.889 1182949.433 649977.2793 393948.1942 915383.3088 403473.3837 331196.0711 881366.8297 1747000.53 1224030.645 451841.69 376462.5632 958038.0532 754001.5221 1449356.379 1241777.836 410877.7089 383264.3769 1181446.993 LL-2,6-Diaminoheptanedioate 62194.90114 46784.01825 51832.24396 58090.3799 87990.31374 65198.45078 58743.38269 56458.10523 50007.5915 51325.09508 54222.49167 86137.8298 59675.45281 48186.3819 68517.40709 79122.41189 62182.38249 52541.42945 46087.12951 108779.984 72757.52913 50441.60599 74617.40679 57609.67688 52444.05973 68243.36304 61050.64236 43176.76844 meso-2,6-Diaminoheptanedioate 2273377.264 2341937.222 2543033.439 3189687.233 2396377.685 6432488.479 2724561.143 2060306.096 2714249.408 2263412.17 2108521.619 2451895.319 4214426.213 3065483.624 1774283.631 4740686.932 1881778.205 2211496.715 2070845.017 1753846.54 5348377.183 2155723.915 2239662.478 2078895.978 2209937.389 2240600.711 5426829.729 2205814.67 Thr-Ala 1241667.053 376790.4264 667565.9158 1388201.932 2449812.548 3836201.354 286921.9726 539213.8368 1323704.957 383007.4933 682845.1917 2300478.235 3578014.637 1353520.492 2481564.692 4341509.156 1236430.54 296472.0973 654272.3678 2446258.668 3908709.309 234355.4175 1301268.521 368404.6951 727479.9716 2577170.384 4894443.82 295230.9577 L-Homocitrulline 131285.199 559048.1446 394136.3982 118681.695 303185.9287 245756.1203 661227.7543 392258.8101 109645.3236 541293.6154 306862.0946 300448.479 272305.6245 69505.41338 229500.0533 231382.9132 87271.39992 666408.0448 359351.3819 235574.2619 241729.3255 331213.8047 93877.09192 429743.5354 372946.9089 264582.9456 226257.6515 253298.4304 4-Trimethylammoniobutanoate 21654707.93 20178227.29 23557363.62 22610508.01 24932375.74 35083126.11 13802852.22 13424063.4 27261237.16 14990804.89 19731825.34 23587657.59 43228783.12 25556665.86 20130048.62 33037427.41 24643733.91 15619390.38 19308840.12 24060910.07 33596940.6 20216942.69 23826004.17 16519013.34 16718031.36 23616371.76 31608226.53 20209248.56 L-Carnitine 42943626.88 58731521.14 45732252.84 41484806.72 74455587.84 43853907.63 58601583.1 42931674.45 43572669.92 52293505.43 45416642.05 76250131.8 31287965.4 45169921.06 73438613.84 25983684.74 40975675.92 58762679.47 48798705.03 84711488.12 31932227.33 43283850.86 43248522.42 45627760.15 45892635.1 80427272.23 32519328.41 40147837.54 N-Methyl-1-deoxynojirimycin 4193953.612 6099396.838 5916990.392 6201581.793 8470176.965 10155641.77 5625889.602 5049747.974 4899385.011 5783128.743 6602901.515 8266369.429 8766676.296 5688820.213 8786405.585 9285028.618 4932851.277 6205633.188 5405513.302 9894871.301 9761273.283 4892961.023 5552308.216 5938125.41 5977419.347 8773884.244 10232374.89 5552959.282 Putreanine 84521.34626 712971.419 581846.0751 77241.23054 137703.8487 207207.9344 749856.6453 486561.9453 75496.34088 543284.9086 371708.9618 174522.4218 222107.9242 84613.54588 114326.4023 214057.7425 70023.22412 559858.1043 427772.5202 129449.4313 193559.0735 218388.8616 71173.61418 492173.6781 427598.85 143488.2286 205767.4522 223320.9366 4-Aminobenzoate 843157.1454 3171131.206 2384263.444 723902.8718 828550.4907 1549750.164 895119.5067 690612.8933 884293.7432 684719.1762 779074.0009 792826.423 1445087.868 965790.582 758896.6856 1274486.061 751426.0444 2626498.43 2425000.039 725407.8311 1656123.92 2885762.614 966961.9645 2464851.498 1932936.163 915888.8682 1433624.405 2642024.984 Pyridoxine 14338928.23 13995961.91 14820125.47 14880419.8 15505888.48 6880902.763 15094347.16 15007089.74 12007026.89 10458701.09 9899356.442 15606335.39 7067669.491 13001210.83 9835528.64 3493888.251 14946643.35 13424232.81 12287443.71 11603338.29 6013967.384 11132677.69 13760893.5 10905756.38 13374425.09 9870619.774 3648104.465 10104624.28 Norepinephrinesulfate 108468.0823 59947.33983 63065.43163 117957.0898 0 54119.30438 50506.25568 82364.95965 44590.6861 45096.7275 88220.39539 0 74974.8853 55732.31949 12378.81705 49371.24466 94161.66579 85259.88687 75871.38844 0 39601.77302 302186.3774 63727.62542 46278.49388 90805.54439 0 41071.96872 243688.9721 Asn-Asp 259733.2015 185446.4685 239561.6774 154643.8066 116791.7331 145065.8413 270915.2297 326428.0264 363789.1038 398884.6459 550765.7871 217601.5973 181884.798 351363.968 249067.0384 209211.3535 252955.3288 270443.5177 376805.6518 179705.9788 139706.5213 198921.9413 276079.6459 282940.6025 369908.8984 189622.1345 167259.9067 176073.1344 Crotanecine 94585.43008 32738.88198 49890.31675 102636.3972 175126.6295 268483.2637 49026.02148 55981.97048 132049.473 67132.3868 54833.48325 171416.81 275651.7223 109947.5602 211020.2424 276677.9054 90638.24529 51066.20507 71669.72992 271412.6715 263323.8017 34507.45659 100112.2511 52431.08711 59357.30375 282182.7404 276307.456 48603.04542 2-acetamidoglucal 114304.2569 199552.0824 53176.30285 83935.72347 106672.5933 144455.5892 134125.4453 42714.99277 212620.6824 82808.21618 151975.7207 77655.69851 137873.2017 180161.7717 93916.27666 211538.7062 131238.8652 87250.48192 163183.7693 105939.9913 166416.562 135226.8686 119161.8798 111508.9658 172477.0817 84415.4596 120383.9563 136442.3836 N2-Acetyl-L-aminoadipate 5565622.801 4547490.665 4254303.097 4431849.601 4544032.381 7563024.137 4756342.604 3896925.186 4813919.523 4220987.951 4579436.939 4723526.418 6240334.442 5400421.782 4207743.081 6889653.183 4735897.535 5166880.828 5240433.251 4540839.728 6379057.166 4258150.359 5626157.427 4168458.747 4889144.672 4877320.727 6334862.591 3985050.897 Ala-Pro 2675373.689 1122907.616 2165354.707 1447790.606 835695.2387 202323.441 2567248.987 2876128.695 2989840.127 2822465.912 4791934.986 1504518.074 650546.2823 3384437.315 2479256.949 1172998.898 1801666.202 1689134.277 2935024.795 766366.3246 350741.8446 1339477.1 1543791.885 1679806.438 2693149.63 718593.3207 346377.4758 1073762.599 6-Acetyl-D-glucose 324299.5755 427891.6797 490477.133 461418.9498 404885.7297 371488.0144 468983.0816 394056.4553 485154.1163 474983.9798 432234.4549 329530.6445 407968.8538 478957.0849 307196.6314 334370.1429 290238.9104 368927.0984 397198.7272 340854.3133 478815.0942 603754.6685 415467.373 396399.6614 434505.8964 358227.7317 440556.7843 540713.8953 N-Acetyl-L-citrulline 141819.2017 246960.7335 49062.76326 140246.6482 84102.48544 154058.2246 296240.3861 182817.0638 122224.9498 127886.8589 381332.1563 87613.35002 134510.572 132858.9208 145974.3467 181616.9142 58955.46256 286814.0372 139165.4153 119233.0991 70087.22499 117737.1954 155571.705 152516.7524 405118.8754 199282.3753 150430.541 149892.7973 Homostachydrine 243474.6355 320357.9083 347819.0822 276327.6444 208525.2119 667569.9077 319700.3413 254651.3562 346017.0049 409996.9069 318974.2373 242908.1787 592548.5309 415891.4615 211459.3578 608080.6179 260898.6267 348494.6932 306476.6027 284042.3802 710271.2471 278240.2938 269708.1556 303088.1354 343055.6425 294382.7579 659394.8689 194777.8681 N-Acetyl-L-leucine 477886.8946 3068782.085 3339687.348 585917.0128 538946.5591 2933157.841 3319272.771 2508130.634 447208.5131 3068080.228 3386045.106 554296.681 2987372.858 564185.2224 522923.0103 2471907.104 424043.9274 2903629.685 3118292.018 565876.211 2567806.414 1564298.075 666131.8773 3627355.21 3180078.684 578378.7449 2733177.015 1356378.452 (2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate 261004.9583 265146.6024 176866.8957 186799.5543 219610.0437 296255.4096 247015.5608 180926.5345 228136.3193 240139.4304 207652.2535 214592.7234 293155.1756 214190.6999 217597.4449 276254.7259 207264.0325 240041.2714 216003.2111 219619.8052 254457.2408 254239.9385 215218.9982 248966.1142 290053.7465 248422.5246 243514.5123 234487.7729 N-Acetyl-D-mannosamine 1420741.886 1687595.199 1578827.367 1599772.353 1684972.133 2707019.204 1642467.171 1400410.325 1694102.197 1545478.338 1501116.672 1694200.253 2364805.452 1976263.54 1418751.565 2621037.439 1857476.968 1629983.329 1667519.332 1732944.87 2457927.582 1376285.963 1882499.47 1398566.527 1512300.66 1884672.56 2384328.372 1213025.297 N-Glycolyl-D-mannosamine 85431.18352 75016.6855 71182.1634 87960.98576 100094.7046 68711.1031 97144.32006 57561.16788 85065.17786 87547.22659 65930.47161 103340.5855 55114.27181 98105.6395 109207.655 54143.19379 80250.26546 76295.41879 72926.10461 119529.7117 55769.09471 100685.0573 76745.98356 88299.37623 70338.57645 127100.4978 55343.49256 103100.0556 Leucyl-Glycine 1390288.124 816801.9221 685523.4978 916483.9282 921222.5945 1295195.83 742501.178 672163.2753 1140332.925 834833.0219 975462.8519 904942.7105 1233243.119 1366177.821 778030.805 1220376.567 1085989.749 919556.3593 820093.3077 882902.9934 1444193.624 814534.7762 1092894.388 873575.5439 980496.9684 919458.194 1207451.775 818437.6892 Val-Ala 544000.556 200556.8615 268510.8466 562616.1918 1356845.162 1748575.126 164936.1256 211333.0869 531113.9851 193236.3095 285519.7635 1255158.408 1734604.235 695212.261 1300184.841 1988124.723 483655.6069 169632.3181 248827.7786 1298312.381 1568316.159 240329.1567 554055.543 167627.2016 253419.2335 1736975.734 1910028.711 215798.1651 Val-Ser 1103528.854 329047.2648 748748.3374 1410416.756 2792405.762 3967894.254 254773.132 523539.3431 1129536.607 363376.8927 598231.2782 2440683.699 3524199.715 1346957.667 2815146.318 4163811.703 1159222.651 314852.1094 644016.9162 2935361.444 3938836.836 274195.5693 1148781.996 341206.2849 651794.0836 3194664.476 4369984.146 305824.771 Thr-Thr 253594.3707 91131.61621 82262.79933 224566.1484 289709.1684 351939.6061 84226.53288 80876.13325 221758.1289 85853.99966 92804.47045 259607.5366 403543.7134 267727.8288 273472.6323 412016.4421 246743.1302 78840.28448 85262.38544 287118.4661 392636.0094 90477.11544 234630.0163 69852.87317 90126.50752 334616.181 443396.1807 79615.74156 Methacholine 14046297.04 17516418.59 20128827.13 14816002.4 45424739.37 39545453.55 11946328.23 11967679.16 18199330.07 13683467.26 17190098.69 43184654.08 47612121.27 16418671.96 37899570.36 35916506.05 17133957.01 13593091.08 16500281.56 44135397.17 38364074.07 12201414.75 15884002.78 14353899.94 14620082.32 43650074.11 35392803.54 11548142.03 N-acetyl -D- glucosaminitol 971748.4343 1287198.098 1412227.866 880765.0426 1331499.182 1278988.926 1212723.338 1256010.382 863022.2378 1284167.037 1378035.817 1092393.238 1128530.083 934770.0644 1213087.219 1247048.891 813844.8216 1510183.871 1441219.55 1116041.11 1416635.62 901231.3387 870830.6233 1291111.749 1665118.71 1218613.282 1147374.506 905801.752 Ne,Ne dimethyllysine 127771.4186 564387.7543 521534.6621 143392.7739 298553.8007 432741.8975 715362.3288 503478.2835 119559.9939 647500.8534 478647.0524 371339.8343 365568.0635 122652.3319 243238.3197 380958.5162 142631.4201 611600.8704 524399.8365 274604.5016 507397.3698 387738.5841 128101.1774 520478.6266 467370.0222 313742.3563 360074.5127 349246.8 NG,NG-Dimethyl-L-arginine 107530.6336 196099.043 236405.4192 81559.59201 59774.68777 66800.63911 212215.0692 190426.5922 103538.141 130642.4406 147262.3436 59254.49741 59008.76503 89187.71427 45208.1519 49764.76747 93758.80133 155774.225 169490.3436 43556.45655 77603.18075 128651.3386 82967.31425 115210.3074 156931.9043 56727.70852 48476.66995 133979.8325 N-Gluconyl ethanolamine phosphate 2867338.834 304396.7427 431743.3651 2612021.284 294791.2106 400043.0151 319324.1934 368392.9862 202202.2267 873410.9762 639939.4659 318219.0576 384144.6553 307747.9005 373691.8538 491411.4892 3045935.983 601316.6627 398866.6599 374422.0635 486562.2063 237569.6999 249262.6379 1110664.182 647279.2318 528625.7031 548256.6036 499090.6247 D-erythro-D-galacto-octitol 497403.7945 366654.8116 352764.0548 417052.954 386422.9213 467986.0136 384915.2866 298293.1169 388071.3806 305609.1288 370279.6168 436983.4036 408841.4121 464569.5271 339015.2428 457764.5068 387344.2675 355145.2027 336178.404 403141.4381 372248.1903 371910.7274 415392.1304 360879.0966 392727.2083 419794.9456 474244.3818 351737.4884 Octylamine 152168.8237 145138.0579 89142.74363 277945.2056 367087.1381 355064.0768 111902.8407 90427.20397 310638.2813 114373.6315 87284.22583 193198.7492 276315.0328 408547.3561 320966.6583 410196.2795 490162.5005 125068.9044 119516.8054 146380.8842 534140.7521 140894.5009 653145.6729 93694.58069 103712.2436 293849.2875 309438.6463 203786.4903 sn-glycero-3-Phosphocholine 20337867.59 11935206.78 17197981.42 20033811.94 9699718.783 9617085.007 13641415.35 16210189.76 18576909.53 11766038.72 13176846.07 11259365.26 9900298.231 21099107.86 10753511.31 9357005.584 22966793.44 13508661.95 15517286.06 9894871.301 9004585.432 15229503.08 21702894.89 13792574.25 16521348.64 11698512.32 9811866.329 16690674.03 4-Nitroacetophenone 308173.9738 362964.2085 268535.7657 272193.6576 289608.2222 338435.1751 301487.7906 237588.3901 313943.9658 393592.9245 301898.7462 333846.4153 310103.1542 348277.9913 338001.1178 334345.1309 279558.5768 346371.6698 305467.255 306457.1557 308761.7722 346103.288 371786.9059 300697.0132 303800.4141 298341.3335 299479.3391 342509.632 Pyridoxal 272624.4741 205461.0965 184149.9091 245703.7122 508011.9701 612895.433 213387.1008 196926.9536 350988.7116 220681.7659 351671.0006 566953.9356 572927.708 421122.0808 723991.7059 976859.0569 340830.7463 190584.0417 208347.4754 604578.7276 406306.0483 225627.2869 338311.1981 208111.8527 329273.7973 1070224.599 880883.4277 298000.7356 L-Phenylalanine 14851032.81 15198069.07 15041321.37 13914158.77 16598814.54 17387689.69 15013628.73 13234100.24 16009369.19 14729337.36 14581484.49 16390215.25 17306628.21 17681646.73 15802416.01 15547024.66 15165374.72 15872677.79 14253434.71 16871111.5 15814776.09 16209178.72 17378042.65 13952953.02 13636668.71 19083198.23 16960511.8 14435177.54 L-Tyrosine 23922599.64 26961546.26 26930601.13 22997012.42 35656712.71 27928014.86 25507025.15 25898310.99 23107863.08 20307311.28 22006001.82 37768756.87 28189398.78 25779543.76 31080270.5 29438579.11 21946047.07 24484449.78 20572691.47 28901566.53 24819361.53 24313768.08 25320044.04 22693596 20323881.26 34729958.46 31047548.46 25622440.14 N-Hydroxy-L-tyrosine 955438.2692 451841.1693 788439.3154 1218653.157 504870.875 423268.7321 592912.2122 465184.8762 1147588.87 730536.7847 611877.006 709594.4158 609328.8279 1197044.605 785215.6587 429276.2036 971198.9815 358860.6652 459548.2007 719997.4628 465549.8359 627448.3464 1578278.551 728067.8951 340491.5144 644112.0916 859185.7118 632001.0559 Cumene 668068.4068 1035138.016 98696.99821 841203.82 738317.4906 332001.3693 448025.1456 802294.927 951215.1719 1194440.969 645918.5016 381602.4251 515984.8391 290498.0101 693063.1484 346973.602 671864.5146 95347.3879 271578.2439 572401.665 773019.9182 343080.7381 335117.5405 1153898.89 308375.5206 383153.6513 960325.7291 790451.9398 gamma-Glutamyl-beta-cyanoalanine 321127.1333 188370.0843 254041.9906 297122.6687 462386.8325 494661.5955 188071.391 246707.0374 380178.0111 274885.8772 286799.4476 411653.1276 539074.2617 289653.8136 386053.1872 527997.336 329604.4728 232632.3508 286424.833 413501.9556 475217.7056 328724.204 351714.038 236217.0043 291189.077 488336.3009 507343.6178 217891.2658 Dihydrobiopterin 10607880.58 8394509.197 11778681.81 12174888.93 17008661.81 12386805.49 8394717.138 13360742.34 17142107.58 9238519.293 12641745.73 16532738.86 13527888.42 10698139.2 12130485.32 13891554.44 11738583.31 9540492.5 9549099.114 12528757.91 11879999.27 10242063.48 11873685.25 11066135.15 10555306.07 14915603.21 12965680.51 14886276.84 UDP 285321.1469 431003.6346 364584.7293 263227.0975 677635.6742 225353.8351 439916.9789 380681.4261 288315.9486 475175.8316 456778.7553 604834.7962 208750.0555 296748.4118 656192.8661 210902.3173 274190.9318 465358.1541 476788.3619 685883.4703 160028.0475 438397.9731 329983.4739 446966.812 502302.0209 708356.4827 229655.4702 449050.1232 5-6-Dihydrouridine 214272.6949 340894.1918 182900.878 249139.2332 245259.1398 119022.9915 188794.666 171775.1186 306509.9218 192774.4789 195304.9801 309343.0435 98276.18895 344341.2711 286719.9009 169274.1691 164349.3371 216085.7042 199362.8527 219650.7712 88643.48707 254781.8494 205840.2613 135055.3759 192120.7276 269582.3459 129709.6424 272378.8875 Glu-Asp 173890.6539 158416.3377 236816.9127 183532.0823 177819.2301 218636.5657 177133.8414 245471.8811 153831.9849 183646.2798 250605.7827 202817.4227 176810.0803 173881.4091 233519.2396 219663.5336 155687.6776 248355.0086 265424.2752 156476.1556 158999.8033 138800.7364 133520.3892 226698.0982 253157.6864 218608.8432 174156.1266 168439.9423 dCMP 122315.7216 133056.7603 131399.1016 162266.0963 120781.0413 93264.75332 117308.6172 141523.1191 144386.0205 153600.7058 136271.4033 120459.9649 103535.3209 157286.9422 118587.1635 77739.23953 137595.062 147074.528 141252.7448 120040.3053 92573.45779 115559.6088 153514.2671 141282.7332 147620.4423 123096.842 97727.71081 124727.7437 CMP 58829.63676 54254.00404 61581.72555 44653.39806 15359.61222 0 40536.889 58925.94931 78804.99299 86556.78215 78695.45763 0 0 65298.14029 14113.38553 0 57885.87758 61503.65822 79975.53177 15685.52884 0 66024.7525 94998.93029 65542.85661 86351.1417 36778.42909 0 71759.14244 Hercynine 10388407.18 24814926.33 21953693.32 10886540.89 28006230.29 77706046.86 26394927.92 17413289.78 9666034.228 30678856.52 25684816.71 28504722.17 57890293.48 9806627.599 23211847.59 60244720.57 10863657.85 17307973.12 23942961.75 25769377.06 65453499.15 14071704.6 9436041.256 21009618.91 15996861.38 30927941.96 60623316.96 18855950.66 Ergothioneine 954969.9679 30825462.12 4540013.273 299164.0562 12158802.42 38468340.03 33094557.95 13487384.45 0 9325675.136 10300681.7 13183434 40583665.27 58165.04338 9310967.112 35556621.22 481154.2314 28790335.78 28928153.2 11033849.29 26332737.23 23690338.13 466961.5211 10985945.77 4067349.189 3091031.742 37074837.77 2768557.435 Methyl 2-diazoacetamidohexonate 2793087.145 10046181.25 9234928.93 2614109.696 4619085.663 9617085.007 13076386.31 7725168.558 802230.4341 8551246.669 7758955.049 4217669.86 6402352.067 781455.5144 2859285.547 6329166.389 2679781.499 10215925.6 11444876.14 2920387.087 7642547.299 5334010.995 2753231.015 8901021.752 7080577.987 2685453.093 7008475.949 3432698.076 Gly-Gly-Pro 1154281.985 479009.7571 1217823.211 592010.9795 401595.8515 151915.2855 986726.0503 1461231.146 1291742.667 1086488.653 1676879.746 769747.5747 377713.7597 1251271.541 1092942.384 565811.8747 832817.8537 890575.6358 1016395.753 335077.626 182729.0259 573567.9119 657966.3596 701559.239 1297919.525 426987.977 240792.5955 470248.9145 Asn-Pro 3295571.474 2063752.024 2675019.375 3167842.648 2941456.798 1887563.931 2109532.887 2023792.326 2423356.527 2021491.955 1932193.513 2833964.241 2181710.205 2234871.181 2534527.047 1852638.341 3098987.089 2421414.99 2237750.807 2576768.817 1790634.266 2531263.422 2402749.314 1684966.826 2097041.178 3230341.282 1836307.604 2012840.48 Asparaginyl-Hydroxyproline 157335.9475 113068.3344 189518.8694 163488.5071 176133.2956 153163.1745 156868.1542 215640.3829 110966.2617 96283.44228 177227.1583 181111.756 136913.7678 151573.061 168155.8099 146405.9399 123408.4304 171888.2909 115184.0223 143564.383 134378.7767 122384.5873 134979.3511 109386.2902 269454.3251 237651.5307 146982.4475 133995.3249 Hydroxyprolyl-Asparagine 131686.2524 86213.2001 85651.2095 95057.12621 136504.405 90911.73513 97078.18139 82603.24963 139761.852 84777.39349 91827.30618 137467.4187 94565.20076 128095.3816 130753.9891 91955.81496 113249.885 91142.65198 101134.9322 124777.6306 104254.9506 122384.5873 134979.3511 76060.7031 86587.74491 156791.0936 110019.2854 107548.7898 Lycomarasmine B 70978.42058 58313.13821 50980.57493 66516.94606 50226.18022 66781.09238 53355.59117 62442.64728 56899.85621 54213.43289 52945.46737 55863.34852 82305.58732 70465.86622 57819.8917 75894.38553 70199.30287 52573.8819 62503.13236 50253.06041 66884.2067 58147.01579 69571.66188 54393.50617 62377.35158 54833.7605 73713.50746 54961.34995 Otonecine 548069.0897 1048297.01 849861.6157 643340.6575 1259947.789 1190973.075 1075386.573 896853.523 589623.1794 1131749.118 1005014.019 1151397.478 1154528.568 652232.9975 1172191.828 1433029.904 621428.7071 910853.7204 951686.125 1171252.535 1335212.981 877700.4762 645028.859 815303.3715 1073747.771 1264553.249 1274981.069 833043.3259 Thr-Pro 675559.9938 452122.2692 704370.149 388295.657 185918.9115 45772.50407 768201.6752 984305.8345 963508.0264 696544.8622 1133416.114 366498.3296 186926.2509 929994.441 534706.9162 259705.332 433476.3075 478169.4314 657473.7735 149859.0494 65398.73977 376670.1141 447621.3225 492650.9553 613604.9371 185807.3913 94232.36484 437428.9313 gamma-Glutamyl-Se-methylselenocysteine 153150.7157 111516.0598 138415.0814 182707.6402 203956.2259 356937.3647 95498.13693 129486.42 155311.825 123254.1581 131489.7905 199841.3961 396793.1837 163669.0973 250303.4873 399998.1331 143717.8428 82217.92488 149351.0698 245588.1697 463981.5531 96814.79575 167028.2878 110919.6741 122436.5719 240529.2048 442696.7786 102320.7604 Glu-Thr 882879.2687 476804.2661 447041.7231 822157.6879 972319.8762 833547.0905 413232.8015 613072.5429 838888.5857 607929.0505 671622.5488 1201892.257 778299.7122 929635.5148 1165230.323 697472.6358 850846.0574 418532.8048 630240.0149 894649.3268 692699.3945 455790.9729 853602.2795 600437.0663 614607.3634 977251.9523 760078.6782 683141.0556 Val-Asn 33239.04506 102329.5194 102003.8424 22053.38556 125976.624 152937.7861 92883.45247 115323.9836 28189.57232 127314.6672 96982.61135 119328.4276 117870.6552 37977.05921 126319.0877 147415.7542 23807.67171 101311.1125 110445.1064 147923.71 139624.8108 63165.5608 25348.68236 85499.92093 92744.61069 127307.6438 132918.5826 64755.0928 Ala-Ala-Ala 27819.47259 98390.96824 92339.55148 28156.88153 90781.89663 176772.6012 98815.29254 109089.3234 71277.61604 85240.0276 118840.8753 150216.7681 155253.5861 39719.7003 114972.8014 196845.5308 0 107804.3398 119818.9119 134916.915 202817.6223 36954.43655 0 102815.9165 95361.43333 117722.5294 174992.9715 86336.62066 Ala-Ser-Ser 168963.122 97682.63733 101840.6759 131131.6059 116308.1773 105863.1046 110115.331 82413.78113 135070.8638 89379.71226 69766.82238 99012.92288 85296.60157 174342.4298 106829.5061 98350.29361 128788.4929 88316.23489 86245.5894 118539.724 102720.5059 200359.6988 137320.3985 98442.48144 93178.50097 137634.9968 112585.8003 167717.3798 8-Amino-7-oxononanoate 5857945.264 4459460.358 4299552.313 6441740.173 16052351.51 15618146.05 4581433.022 3477962.701 5467560.545 3950928.601 4141958.292 16532738.86 15114959.13 6756412.783 17769521.74 13603646.58 5486877.412 4107846.901 4457390.273 17511786.62 13998725.25 6295299.901 6532160.894 4882964.612 4615766.834 19595008.14 14367375.7 5609695.394 O-Acetylcarnitine 42212048.91 61393329.85 60275883.43 46895868.46 84018690.87 77706046.86 56745059.12 49200458.77 41760288.5 52467817.12 51369633.43 55370422.81 81620779.31 58914058.23 47538388.43 81333971.61 43308810.49 65263723.03 53432826.66 53460779.48 77182160.84 38919841.21 45057097 58778819.32 46220439.63 56299090.56 69383911.9 34915085.68 Pantothenate 563264.4671 458888.6299 521811.9519 579957.3161 1611343.241 999132.5215 432495.5747 481014.269 574688.4486 483118.7793 483901.7379 1276528.843 1115667.536 658929.689 1325777.87 1082920.625 563740.3144 387281.3333 469852.2316 1459820.884 1172511.378 456198.4289 588262.2246 438944.8163 537707.1645 1375809.574 1284566.298 452534.668 Muramic acid 3691704.85 2647596.58 2643852.32 3629287.365 3125974.48 4549307.053 2396156.983 2769558.412 3439661.678 2624252.609 2585379.973 2917778.101 3737732.521 3778886.622 2778934.524 3600416.68 3434424.762 2603312.289 2543912.653 3104170.262 3400261.609 3175075.97 3360434.962 2724985.061 2969838.622 3170148.05 3774595.191 2856487.966 Neuraminic acid 142402.5894 130062.3059 119391.6721 136992.6031 122991.1214 208813.8674 151709.2626 126941.9822 163148.475 113382.5947 144662.7174 137817.8041 181869.0099 137681.6387 120825.5351 178628.7905 138633.5576 158674.4055 118272.0325 140844.9951 206157.4296 152859.6524 150713.0407 137206.2182 140379.2708 172041.7724 180426.6538 141452.969 Leu-Ala 3775391.883 4190801.429 3465318.049 3962790.103 4335209.731 9232401.607 3362453.299 3486253.643 3675833.856 3469287.985 3696571.196 3687642.011 8086503.136 4681358.243 4010552.534 7989443.229 3398454.025 3647317.196 4024950.894 4096314.414 9458598.143 4054563.074 4083122.883 3591872.61 3638071.775 4750766.221 9251188.253 4158678.114 N2-(D-1-Carboxyethyl)-L-lysine 609960.8604 374444.6806 553871.7406 610314.0972 664648.6388 464182.1199 446615.5495 600688.132 710029.5413 516267.2511 586180.1495 713693.573 519898.905 814819.3145 714314.8571 586297.059 563965.9266 445034.8999 542750.8265 831884.7878 421426.4215 502724.2825 735407.0165 495346.3211 592599.3863 859972.4469 543789.9705 614444.6659 Leu-Ser 58661.25951 67720.44512 77298.04867 71272.43487 112552.0125 65095.33159 60080.60336 51340.18601 55322.24072 78967.4761 54205.36741 87562.85989 74219.68644 56193.79283 87550.1181 65278.29473 71056.74122 65138.84706 70149.44403 87670.88994 77470.45301 138892.9429 63307.54344 97542.31799 67770.51985 95188.49852 57213.80839 125319.3321 2,6-Diamino-7-hydroxy-azelaic acid 52614.45324 73172.38345 73799.04055 59202.89862 70403.68722 77371.98541 63562.73985 61056.60383 44736.16924 56049.5137 60833.09733 69302.43425 86225.84681 52534.21317 69051.04084 62494.41688 46206.28053 59115.48773 56143.72199 71125.20472 81668.7109 65244.4492 48497.94084 72504.29761 59217.47463 55920.44833 62307.36065 49153.26675 N2-(D-1-Carboxyethyl)-L-arginine 326280.0485 352631.5876 452393.1777 322280.8044 564476.3727 555542.4559 372258.5857 409449.3285 348788.8629 383005.6685 471344.6049 660990.9695 514029.1995 334979.2849 500234.126 458600.0694 398410.024 396357.5447 506727.9911 700230.0548 432841.1523 331658.1934 298751.0866 406416.3681 439232.7969 645453.125 489376.6012 344137.6211 Lys-Ser 113605.5428 54325.53344 41305.94139 130283.1281 169419.7624 279085.3786 47317.4834 29172.83561 99012.62692 36218.06651 64535.50054 172317.448 269916.5636 127362.7634 167572.3786 289901.8735 89835.35871 35976.01389 50358.93611 184059.0993 279981.4098 71889.14791 106579.742 33743.19523 47989.59048 195871.4821 273559.8268 68147.78948 N6,N6,N6-Trimethyl-L-lysine 5308962.205 15369798.66 16976785.52 4540743.676 7582174.542 11694375.37 15336502.46 13487384.45 4551556.545 13247688.04 15317247.47 6854910.365 11185069.76 6145296.811 6688159.475 10868521.87 5342262.44 16548110.89 14955574.35 6920947.8 13242037.4 10509247.74 5414651.707 13952953.02 13505546.9 7823380.117 11493900.56 8850747.767 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 183291.2022 150320.0789 152852.1923 155366.7108 208069.086 204962.0085 208395.8008 127296.1349 170523.2272 188032.7653 150145.2803 181021.1199 193105.3052 198780.8986 201141.2326 194603.3358 185016.307 165524.1677 135214.8924 166509.0278 187631.7129 236583.9013 219529.4998 166813.956 131863.667 229034.0456 260908.0603 238925.8146 3-Methyleneoxindole 121950.0812 195687.1335 148027.1666 110340.8895 57325.28998 151155.8484 133072.5995 106443.9182 103042.2612 145056.7232 116158.1936 64892.72032 138412.9947 120526.0186 57227.28573 128236.5581 115939.6429 130176.2209 140573.6002 47680.84991 142578.9794 134179.5619 135270.7012 127805.9674 143268.4683 86185.35655 135597.6492 158047.8972 1(2H)-Isoquinolinone 125307.9098 128912.0263 129296.9024 119288.8894 123344.1023 151056.576 126432.9786 118118.1637 83746.59962 137165.9737 134248.1178 150277.8195 151980.6425 108376.329 110522.3271 166162.11 142475.8588 117058.9011 116954.9392 154857.9726 127367.8273 142453.4654 162423.6102 131113.7043 101210.9209 147823.8184 135583.5775 95071.74276 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time mass KEGG ID HMDB ID Lmid InchiKEY Inosine 10.89717342 268.0808168 C00294 HMDB00195 UGQMRVRMYYASKQ-KQYNXXCUSA-N Adenosine 9.204766588 267.0965629 C00212 HMDB00050 OIRDTQYFTABQOQ-KQYNXXCUSA-N Damascenine 4.926224327 195.0896593 C10588 ZRWJIZYZTLTXJI-UHFFFAOYSA-N IDP 16.54384679 428.0135111 C00104 HMDB03335 JPXZQMKKFWMMGK-KQYNXXCUSA-N AMP 13.61877066 347.062998 C00020 HMDB00045 UDMBCSSLTHHNCD-KQYNXXCUSA-N ADP 14.82915333 427.0293619 C00008 HMDB01341 XTWYTFMLZFPYCI-KQYNXXCUSA-N Glu-Pro 14.88087662 244.1059351 Homocarnosine 14.24710344 240.1222185 C00884 HMDB00745 CCLQKVKJOGVQLU-QMMMGPOBSA-N Vicine 15.83080147 304.1022406 C08437 KGNGTSCIQCLKEH-SYCVNHKBSA-N ATP 15.945648 506.9959671 C00002 HMDB00538 ZKHQWZAMYRWXGA-KQYNXXCUSA-N (1R,4S)-fenchan-2-one 4.254111407 152.1200476 LMPR0102120031 Iridodial 4.2724299 168.1149528 C06069 LMPR0102070011 HMCYXRFNNOPPPR-UHFFFAOYSA-N Biotin amide 10.59146698 243.1041422 C01893 HMDB01458 XFLVBMBRLSCJAI-ZKWXMUAHSA-N Ala-Gly-Pro 12.44913613 243.1219003 Cys-Gly-Pro 10.5382157 275.0939804 Linatine 11.18332001 259.1169562 C05939 KWWHDNLMGLRNRN-NKWVEPMBSA-N Glutathione 14.01938933 307.0836622 C00051 HMDB00125 RWSXRVCMGQZWBV-WDSKDSINSA-N Ala-Asp-Ser 15.51505569 291.1066595 Asp-Ser-Ser 16.79793335 307.1014632 Tussilagine 10.47203501 199.1212296 C10411 LADVYSUMGRTFSZ-QXFUBDJGSA-N 2-Amino-9,10-epoxy-8-oxodecanoic acid 12.45040135 215.1157236 C12027 LMFA01060176 PFDHVDFPTKSEKN-JAVCKPHESA-N Dethiobiotin 8.746824292 214.1315743 C01909 HMDB03581 AUTOLBMXDDTRRT-UHFFFAOYSA-N Glu-Val 13.62467759 246.1213846 Leu-Asp 12.21844878 246.1215167 N-(L-Arginino)succinate 16.65861974 290.1227454 C03406 HMDB00052 KDZOASGQNOPSCU-WDSKDSINSA-N Met-Ala-Gly 12.66090523 277.1096121 Met-Gln 12.30532096 277.1095229 Val-Gly-Ser 13.19961788 261.1328817 Lys-Asp 16.40287223 261.1324336 HMDB04987 OAMLVOVXNKILLQ-BQBZGAKWSA-N Aspartylysine 18.05484993 261.1324421 HMDB04985 QGNYWQOMJSTUQZ-BQBZGAKWSA-N Aspartyl-Arginine 18.1392633 289.1384466 Asp-Arg 16.44470739 289.1385758 Capryloylglycine 11.87286606 201.1365367 HMDB00832 SAVLIIGUQOSOEP-UHFFFAOYSA-N O-Propanoylcarnitine 9.864238135 217.1314218 C03017 HMDB00824 LMFA07070005 UFAHZIUFPNSHSL-UHFFFAOYSA-N L-Tryptophan 11.58739845 204.0899717 C00078 HMDB00929 QIVBCDIJIAJPQS-VIFPVBQESA-N 5-Hydroxytryptophan 10.81388644 220.0848255 C01017 LDCYZAJDBXYCGN-UHFFFAOYSA-N Nicotinamide D-ribonucleotide 15.21272423 334.0567802 C00455 HMDB00229 DAYLJWODMCOQEW-TURQNECASA-N 5'-Methylthioadenosine 7.904016467 297.0894239 C00170 HMDB01173 WUUGFSXJNOTRMR-IOSLPCCCSA-N beta-Citryl-L-glutamic acid 19.41549893 321.0695396 HMDB13220 GAQNUGISBQJMKO-YFKPBYRVSA-N Methocarbamol 4.805879448 241.0950435 Pentylbenzene 4.235309088 148.1251404 N-Ribosylhistidine 15.28077538 287.1117618 HMDB02089 TTYCFBAOLXCFAB-VAPHQMJDSA-N Ala-Asp-Asp 16.49780769 319.1020857 4,8-Dimethyl-1,3E,7-nonatriene 4.258775317 150.1407486 LMFA11000037 LUKZREJJLWEWQM-YRNVUSSQSA-N Ophthalmicacid 13.25272554 289.1273979 HMDB05765 JCMUOFQHZLPHQP-BQBZGAKWSA-N Glu-Ala-Ser 14.75843512 305.1223755 Ala-Asn-Asn 15.51101213 317.1329551 Mycosporine 12.05352572 261.1212643 C10607 VVTDHOIRNPCGTH-NSHDSACASA-N Lotaustralin 12.85184863 261.1211995 C08334 WEWBWVMTOYUPHH-QHAQEBJBSA-N O-Acetylneuraminic acid 14.70068214 309.1060085 C03525 BJOZNDRNJJZHPZ-LUWBGTNYSA-N L-isoleucyl-L-proline 10.23213937 228.1474078 HMDB11174 BBIXOODYWPFNDT-UHFFFAOYSA-N Leu-Pro 13.07816105 228.1473757 HMDB11175 VTJUNIYRYIAIHF-UHFFFAOYSA-N Glu-Leu 10.8772202 260.1371856 CDP-ethanolamine 16.18115031 446.0611777 C00570 HMDB01564 WVIMUEUQJFPNDK-PEBGCTIMSA-N Lys-Pro 15.22191357 243.1583156 AIXUQKMMBQJZCU-IUCAKERBSA-N Leu-Cys-Gly 10.96728681 291.1252818 L-a-glutamyl-L-Lysine 11.50200237 275.148355 HMDB04207 BBBXWRGITSUJPB-YUMQZZPRSA-N O-Butanoylcarnitine 8.955883965 231.147058 C02862 HMDB02013 LMFA07070003 QWYFHHGCZUCMBN-UHFFFAOYSA-N Hydroxybutyrylcarnitine 11.42675092 247.1419585 HMDB13127 Lys-Val 21.84664552 245.1738678 YQAIUOWPSUOINN-UHFFFAOYSA-N Indoleacrylicacid 8.799362312 187.0633057 HMDB00734 SXOUIMVOMIGLHO-AATRIKPKSA-N cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene 13.20195162 218.0402938 C06721 OOOXLVUNFHBSNL-PRHODGIISA-N Dihydroferuloylglycine 4.628048218 253.0949942 Thiamin 19.82360223 264.1044248 C00378 HMDB00235 JZRWCGZRTZMZEH-UHFFFAOYSA-N Cerulenin 10.34381284 223.1208994 C12058 GVEZIHKRYBHEFX-NQQPLRFYSA-N Glu-Asp-Cys 16.1198609 365.0889872 Slaframine 11.09766211 240.1474234 C06185 UQNSGOYQGBXKSN-MCIGGMRASA-N Glu-Cys-Thr 12.16608489 351.1099694 S-(2-Hydroxyethyl)glutathione 12.75223498 351.1099337 C14875 UUZCUSQQEJSIHR-YUMQZZPRSA-N Thr-Thr-Asp 15.88522256 335.1329374 Tiglylcarnitine 8.451530685 243.1471335 HMDB02366 WURBQCVBQNMUQT-RMKNXTFCSA-N Avenic acid A 15.0790464 322.1376077 Ala-Ala-Ala-Ser 17.82970443 318.1538921 Ala-Thr-Ala-Gly 16.10424934 318.1538911 Asp-Gly-Arg 17.71628778 346.1599004 Lactose 16.1710811 342.1163418 C00243 HMDB00186 GUBGYTABKSRVRQ-XLOQQCSPSA-N Lys-Asn-Gly 15.79574279 317.1696986 2-Methylbutyroylcarnitine 8.237172122 245.1627567 HMDB00378 IHCPDBBYTYJYIL-UHFFFAOYSA-N Procollagen 5-(D-galactosyloxy)-L-lysine 16.61595174 324.152984 C05547 HMDB00600 RCPOVANIIKXVTB-YPPRVYOWSA-N N2-Fructopyranosylarginine 17.4362556 336.1648367 dibenzothiophene-5-oxide 11.74704745 200.0297902 NGDPCAMPVQYGCW-UHFFFAOYSA-N Formyl-N-acetyl-5-methoxykynurenamine 4.889342232 264.1111016 C05642 HMDB04259 JYWNYMJKURVPFH-UHFFFAOYSA-N 6,7-Dimethyl-8-(1-D-ribityl)lumazine 12.83679549 326.1225805 C04332 HMDB03826 SXDXRJZUAJBNFL-XKSSXDPKSA-N Glu-Cys-Gly-Ser 17.11098877 394.1163516 Asp-Cys-Cys-Ser 16.82394777 426.0875839 Glu-Met-Ser 11.77856057 365.1256085 Ala-Thr-Ala-Ser 16.43132387 348.1645229 Lys-Thr-Ser 15.42279847 334.1856173 aeruginosin A 23.46737897 253.0852164 BYCCNAAWRIKPAF-OVCLIPMQSA-M Hypaphorine 8.799594998 246.1367369 C09213 AOHCBEAZXHZMOR-ZDUSSCGKSA-N N(alpha)-Benzyloxycarbonyl-L-leucine 8.434577247 265.1311014 C04335 USPFMEKVPDBMCG-LBPRGKRZSA-N S-Adenosyl-L-homocysteine 13.58835583 384.1216926 C00021 HMDB00939 ZJUKTBDSGOFHSH-WFMPWKQPSA-N 3,5,7-Trimethyl-2E,4E,6E,8E-undecatetraene 4.238269798 190.1721551 LMFA11000055 PEQDBIZKCMKPKU-VTCWLERASA-N Ala-Thr-Ala-Asp 17.11800742 376.159544 FA (14:2) tetradecadienal 4.24816282 208.1827372 LMFA06000082 NGKCMQUFXPQZQW-AVQMFFATSA-N N-Acetyllactosamine 13.734487 383.1429034 C00611 HMDB01542 KFEUJDWYNGMDBV-LODBTCKLSA-N CMP-N-trimethyl-2-aminoethylphosphonate 14.30619832 472.1127358 C05674 RNUGPSIGKYHQNQ-OJAKKHQRSA-O CDP-choline 15.23689825 488.1081066 C00307 HMDB01413 RZZPDXZPRHQOCG-OJAKKHQRSA-N Asn-Lys-Gly-Gly 15.65371111 374.1919783 Lys-Thr-Thr 15.35455115 348.2009688 ADP ribose 1'',2''-phosphate 17.7209308 621.0274126 HMDB11671 NPSPRYXPOGPCPM-PNUFQSOHSA-N S-Adenosyl-L-methionine 16.33806201 398.1372978 C00019 HMDB01185 MEFKEPWMEQBLKI-AIRLBKTGSA-N Glu-Glu-Pro 16.58210048 373.1483257 Ala-Val-Asp-Ser 17.15356675 390.1745142 Leu-Lys-Ser 17.54332667 346.2212271 N-Butyl-beta-carboline-3-carboxylate 5.210639537 268.1211479 C13805 WGNGIELOOKACSB-UHFFFAOYSA-N 5-Nitro-2-(3-phenylpropylamino)benzoic acid 4.784420478 300.1109133 C13705 WBSMIPAMAXNXFS-UHFFFAOYSA-N Trp-Cys-Gly 9.292102987 364.120334 Cys-Phe-Gly-Gly 10.75547865 382.1311678 IDP-D-mannose 16.61743608 590.066018 MDCWIRPAAZMRRI-HKYXEKDMSA-L GDP-3,6-dideoxy-D-galactose 12.51271629 573.0878277 C05136 GRUFZTGABLSDFG-PHMHICHTSA-N GDP-L-fucose 17.22486543 589.0826871 C00325 HMDB01095 LQEBEXMHBLQMDB-JGQUBWHWSA-N GDP-mannose 17.8473822 605.0770698 C00096 HMDB01163 MVMSCBBUIHUTGJ-GDJBGNAASA-N Glu-His-Val 10.92992158 383.1801696 Arg-Asp-Asp-Gly 17.76329998 461.186553 FA (16:2) 4.24347363 252.2088853 LMFA01030109 RVEKLXYYCHAMDF-AOSYACOCSA-N Ala-Leu-Thr-Ala 14.55857235 374.2163394 Lauroyl diethanolamide 4.259736457 287.2460855 Hexadecasphinganine 7.066078778 273.2669848 C13915 LMSP01040001 ZKLREJQHRKUJHD-JKSUJKDBSA-N Pro-Arg-His 26.18045967 408.2236401 Asn-Val-Asn-Asn 9.217606262 459.2074645 Leu-Lys-Pro 21.07170778 356.242288 Thr-Trp-Cys 15.44041334 408.1470671 Leu-Phe-Cys 8.782491458 381.1720635 Phe-Cys-Arg 14.30750149 424.1896104 Ovothiol disulfide 15.73588998 228.0807343 Linoleamide 4.665412838 279.2563822 LMFA08010008 SFIHQZFZMWZOJV-HZJYTTRNSA-N [SP] Sphing-4-enine 4.979451805 299.2825269 C00319 HMDB00252 LMSP01010001 WWUZIQQURGPMPG-KRWOKUGFSA-N Dehydrophytosphingosine 4.286873405 315.277523 LMSP01030002 CQKNELOTFUSOTP-HMTIOLNVSA-N Ala-Glu-Glu-His 15.23254952 484.1924849 Asp-Met-Gln-Gln 14.14365907 520.1961223 Ala-Leu-Lys-Asp 13.35870278 445.2541791 CTAB 8.550444068 283.3241155 C11275 LZZYPRNAOMGNLH-UHFFFAOYSA-M Camptothecin 12.98462454 348.1105026 C01897 VSJKWCGYPAHWDS-FQEVSTJZSA-N Phe-Trp 9.780656588 351.1576756 JMCOUWKXLXDERB-SJLPKXTDSA-N Kievitone hydrate 10.24772811 374.137172 C02549 QISUKJAAXYVLMA-UHFFFAOYSA-N deacetylcolchicine 15.00231513 357.1570557 C16712 HFPMXDMZJUJZBX-AWEZNQCLSA-N Glutathione disulfide 17.17779468 612.1514801 C00127 HMDB03337 YPZRWBKMTBYPTK-BJDJZHNGSA-N Asn-Leu-Pro-Pro 10.88064982 439.2430763 Asn-Glu-Ile-Pro 12.35399521 471.2335147 Asp-Leu-Lys-Asp 13.89049689 489.2437136 Ala-Leu-Lys-Pro 20.84798 213.6397953 NAD+ 14.09410466 331.5546826 C00003 HMDB00902 BAWFJGJZGIEFAR-NNYOXOHSSA-O NADP+ 16.50192011 743.0762459 C00006 HMDB00217 XJLXINKUBYWONI-NNYOXOHSSA-O Cys-Leu-Cys-Tyr 9.854989455 500.1772235 FA oxo(21:0) 3.740577368 340.2983581 LMFA01060135 RNIWLIHFOSDVEB-UHFFFAOYSA-N Tetradecanoylcarnitine 4.776921075 371.3033838 HMDB05066 PSHXNVGSVNEJBD-LJQANCHMSA-N Corydaline 10.71740589 369.1933188 C15530 VRSRXLJTYQVOHC-YEJXKQKISA-N Asp-Leu-Lys-Lys 22.04231217 251.1558167 trans-Hexadec-2-enoylcarnitine 4.757594785 397.3189813 HMDB06317 SOYNLLDADLOGAM-ISLYRVAYSA-N O-Palmitoyl-R-carnitine 4.724683337 399.3348347 C02990 HMDB00222 LMFA07070004 XOMRRQXKHMYMOC-OAQYLSRUSA-N LysoPE(18:0) 4.781627993 481.3168822 HMDB11129 KIHAGWUUUHJRMS-JOCHJYFZSA-N Bis(2-ethylhexyl)phthalate 4.067762923 390.2769468 C03690 BJQHLKABXJIVAM-UHFFFAOYSA-N LysoPC(16:1) 4.765278845 493.3173878 LysoPC(O-16:1) 4.732192453 479.3377886 LMGP01060029 PLQWZMJRHVARFU-NFPSEPLVSA-N PE(19:0) 7.893605232 495.3327903 LMGP02050028 GEWUBFCXNZWHKH-HSZRJFAPSA-N LysoPC(16:0) 4.76034734 495.3327985 C04230 HMDB10382 LMGP01050018 ASWBNKHCZGQVJV-HSZRJFAPSA-N [LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine 4.777307293 481.3532468 C13903 LMGP01060012 VLBPIWYTPAXCFJ-UHFFFAOYSA-N LysoPE(20:4) 4.644611532 501.2854023 HMDB11487 YWOCITMXHHTBAW-XSQXPFHXSA-N Linoelaidylcarnitine 7.851325167 423.3346871 HMDB06461 MJLXQSQYKZWZCB-OKLKQMLOSA-N O-9Z,12Z-Hexadecadienoyl-R-carnitine 4.657976 423.3349082 LMFA07070009 Elaidiccarnitine 7.844877547 425.3503852 HMDB06464 IPOLTUVFXFHAHI-OUKQBFOZSA-N Oleoylcarnitine 4.626310303 425.3505398 HMDB05065 Stearoylcarnitine 4.602228637 427.3662206 HMDB00848 LMFA07070008 FNPHNLNTJNMAEE-UHFFFAOYSA-N LysoPC(17:0) 7.887094672 509.3480875 C04230 HMDB12108 LMGP01050024 SRRQPVVYXBTRQK-XMMPIXPASA-N LysoPE(20:0) 4.731034557 509.3486255 HMDB11511 LMGP02050012 HEQMDGOBDIGJOC-XMMPIXPASA-N Lacto-N-tetraose 16.54048307 707.2477313 C06371 HMDB06566 AXQLFFDZXPOFPO-FSGZUBPKSA-N [PC(18:3)] 4.747114668 517.3163195 LMGP01050037 MRTUWVDDQVMUCR-YOILPLPUSA-N PC(18:2) 4.733137098 519.3328106 LMGP01050034 CLDXAAPENVNFAW-JRMAHNDFSA-N PC(18:1) 7.885389098 521.3476943 LMGP01050029 ADOCFGYWKPSJCY-UPTOSOBMSA-N LysoPC(18:1) 4.701810763 521.3483913 LMGP01050106 HEEMBWYZIJABCR-ZXAYODBVSA-N PC(18:0) 7.891281457 523.3641296 LMGP01050077 IQGPMZRCLCCXAG-VWLOTQADSA-N LysoPC(18:0) 4.674764232 523.3641437 C04230 HMDB10384 LMGP01050026 IHNKQIMGVNPMTC-RUZDIDTESA-N LysoPC(O-18:0) 4.728526442 509.3848882 [ST (3:0)] cholest-5Z,7Z,24-trien-3beta-ol 5.082856557 382.3236395 C05107 HMDB03896 LMST01010121 RUSSPKPUXDSHNC-DDPQNLDTSA-N [ST] (5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene 3.807858905 368.3444113 LMST03020618 FXKMDILIEQILCA-VDVRBEGSSA-N Cholesta-5,7-dien-3beta-ol 5.166298577 384.3392383 C01164 HMDB00032 LMST01010069 UCTLRSWJYQTBFZ-DDPQNLDTSA-N N-stearoyl tyrosine 4.597234783 447.3350628 LMFA08020100 YKWCFTGLODSOSB-VWLOTQADSA-N LysoPC(20:4) 4.665005585 543.3325873 C04230 HMDB10395 LMGP01050048 LAXQYRRMGGEGOH-JXRLJXCWSA-N LysoPC(20:3) 4.494538787 545.3477934 C04230 HMDB10394 LMGP01050133 BBNHCUBQEQJHIG-FZZJNMCHSA-N LysoPC(20:0) 4.567679778 551.395605 C04230 HMDB10390 LMGP01050045 UATOAILWGVYRQS-HHHXNRCGSA-N (24R,24'R)-Fucosterol epoxide 4.15835651 428.365814 C03910 LMST01040151 XUBCLKHKJZCPFZ-UMKPQZCOSA-N Nebrosteroid M 4.025361735 446.3758972 LMST01031114 JXWWITGIOCSBLV-XQDHGAOQSA-N Ethanolamine phosphate 15.85679039 141.0191258 C00346 HMDB00224 SUHOOTKUPISOBE-UHFFFAOYSA-N Decanoyl-CoA 14.14639748 921.2493964 C05274 HMDB06404 LMFA07050022 CNKJPHSEFDPYDB-BOJFXZHGSA-N CHAPS 5.694709033 614.3964259 C11321 UMCMPZBLKLEWAF-BCTGSCMUSA-N [SP (16:0)] N-(hexadecanoyl)-sphing-4-enine 3.895430878 537.5127133 C00195 HMDB04949 LMSP02010004 YDNKGFDKKRUKPY-TURZORIXSA-N PE(32:1) 3.772923235 689.4990954 PC(29:0) 7.260676227 691.5139262 LMGP01010968 KPRFWGHYCQLGIB-PGUFJCEWSA-N PE(32:0) 3.784376038 691.5144214 SM(d32:1) 7.833887875 674.5358072 LMSP03010035 RPTUKVYGSPDHGQ-PSALXKTOSA-N EPC(d35:1) 4.393939472 674.5360047 PC(30:0) 4.148780117 705.5300205 LMGP01010702 RFVFQQWKPSOBED-PSXMRANNSA-N SM(d33:1) 7.830421905 688.5521232 LMSP03010037 CGMZWBZSOINWHL-YPDYIYJKSA-N EPC(d36:1) 4.389887477 688.552484 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 3.715346232 602.5266671 LMGL02070004 QCHBHNNYXGOTCL-GXJVVETESA-N PE(34:3) 3.751303222 713.4996852 LGHHSOARZMNIGJ-DFCPKGTFSA-N SM(d34:2) 7.824899663 700.5516874 LMSP03010040 QQFVICUNTBNUKN-QQRIYSRRSA-N EPC(d37:2) 4.351228672 700.5519033 N-(tricosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine 4.9265393 702.5678892 LMSP03020010 SM(d34:1) 7.826173527 702.5675045 LMSP03010042 OQCPQFVKIYWGRP-GWQJGLRPSA-N EPC(d37:1) 4.367003642 702.5676661 2-Aminoacrylate 15.52553299 87.03204097 C02218 HMDB03609 UQBOJOOOTLPNST-UHFFFAOYSA-N Guanidinoacetate 15.69201454 117.0538747 C00581 HMDB00128 BPMFZUMJYQTVII-UHFFFAOYSA-N L-Alanine 14.63309081 89.04769717 C00041 HMDB00161 QNAYBMKLOCPYGJ-REOHCLBHSA-N L-Serine 15.67000052 105.0426337 C00065 HMDB00187 MTCFGRXMJLQNBG-REOHCLBHSA-N Glycerone phosphate 15.12237688 169.9980728 C00111 HMDB01473 GNGACRATGGDKBX-UHFFFAOYSA-N Trp-Trp-Tyr-Tyr 10.45306657 716.2952094 PS(34:1) 3.796179333 761.5208694 QRWCPZZFGKGUHF-FQGNUJBYSA-N Cer(d40:2) 3.902863437 619.5900157 LMSP02010029 HILTUFAERVOALR-MQXYEJFFSA-N PS(34:0) 3.741188885 763.534937 WZFUPCSEUKNOBF-AARKOHAPSA-N PC(32:1) 4.142029218 731.5462324 C00157 HMDB07872 LMGP01010490 GMJKBBMXRYZKEP-WYRBGLKBSA-N 1-octadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine 6.909238912 733.5620933 LMGP01010739 1-tetradecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine 6.170831612 733.5621538 LMGP01010488 PC(32:0) 4.154319197 733.5622752 NRPOMZRRLOEOKX-KXQOOQHDSA-N 1,2-dihexadecanoyl-sn-glycero-3-phosphocholine 4.836709397 733.5621605 LMGP01080023 PE(35:0) 4.500616487 733.5621994 LMGP02010171 OUNAKUJUDICZMA-KXQOOQHDSA-N EPC(d38:1) 4.387534243 716.5835727 SM(d35:1) 7.81668034 716.5838663 LMSP03010044 YMQZQHIESOAPQH-JXGHDCMNSA-N PE(P-36:4) 3.987427913 723.5200336 C00350 HMDB09150 XLBRCASDZDRYLA-FWMGDSTOSA-N PE(36:4) 4.004021818 739.5142034 KUPNWZACJRZMJD-SIOSMUJOSA-N PE(P-36:2) 4.092279245 727.5529941 C00350 HMDB09050 BIYXBOGKCFGRKR-NZWMGPRYSA-N PI(32:0) 7.238848897 810.5272207 IBUKXRINTKQBRQ-NBURIUCMSA-N SM(d36:2) 7.813656972 728.5839148 LMSP03010048 YTBRKOHFRDWGKO-XZNYDZQTSA-N SM(d36:1) 7.81226048 730.5990621 C00550 HMDB12089 LMSP03010031 XYLWKHKCYHMVMA-RVPJYPCXSA-O EPC(d39:1) 4.38125587 730.5995649 PS(36:4) 3.777454895 783.5053164 ZTNFQEXYTMNFHG-SOFXVBFTSA-N PS(18:0/18:1(9Z)) 7.365858163 789.5509866 C02737 HMDB10163 LMGP03010025 AJFWREUFUPEYII-PAHWMLEVSA-N PE(37:2) 4.473737177 757.561961 LMGP02010553 QCYCLEPIRIFTQA-YIHXYWFXSA-N 1-(9Z-hexadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine 6.030489208 757.5619715 LMGP01010688 PC(34:2) 4.106832722 757.5620719 LMGP01020033 PXPSGTINXJQLBR-VQJSHJPSSA-N [SP (24:0)] N-(15Z-tetracosenoyl)-sphing-4-enine 3.899286065 647.6213131 C00195 HMDB04953 LMSP02010009 VJSBNBBOSZJDKB-KPEYJIHVSA-N 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine 5.327621022 759.5771546 LMGP01010884 PE(15:0/22:1(13Z)) 6.466560483 759.5771079 C00350 HMDB08908 MUWFEEOSXPAQIY-LQOXNGKESA-N 1-(11Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine 6.007129295 759.5771678 LMGP01012146 PC(34:1) 4.116317675 759.5770114 PE(37:1) 4.7893691 759.5771161 LMGP02010552 FJJABKKCKHMFRD-QCFYSATCSA-N SM(d37:1) 7.794027215 744.6151874 LMSP03010055 HAFQHLHNPJDAGB-MAJDXUCPSA-N PE(38:6) 3.948640408 763.5142786 PE(P-38:5) 3.959698885 749.5354166 C00350 HMDB09447 IQSPCSIULMCRPM-ZAJUHDLGSA-N PE(O-38:5) 3.952079287 751.5513509 C00350 HMDB05779 LMGP02030003 URPXXNCTXCOATD-FXMFQVEGSA-N PI(34:1) 7.174279103 836.5406235 PI(34:0) 7.18137659 838.5571064 AWOYEONIQYBDHZ-HGTJTCKHSA-N PE(38:1) 4.093863358 773.5923474 VDNXNFMAFDYQSI-JHWHEROUSA-N SM(d38:2) 7.795855903 756.6144153 LMSP03010058 KPTCFDRXDCXXSG-GKAOGSCXSA-N SM(d16:1/22:1) 4.320703815 756.6145118 LMSP03010058 KPTCFDRXDCXXSG-GKAOGSCXSA-N SM(d38:1) 7.794710683 758.6294671 C00550 HMDB12102 LMSP03010005 AADLTHQNYQJHQV-SVLGDMRNSA-O PS(38:6) 3.764900567 807.5056983 PWBBJQOVCTWPIM-FAYDGCQZSA-N PS(38:5) 3.760293003 809.5215897 MGPMTJBAWDIKQN-GIVBSXOZSA-N PS(38:4) 3.782242732 811.5370276 IULWELDCBXQXED-DWOSIAKHSA-N PE(39:3) 4.54598026 783.5769097 LMGP02010732 LSOARDSVKKIZPU-BNSBBXAHSA-N PC(36:3) 4.065546192 783.5769524 SRIGHEHXEGELQJ-YYQUKWHJSA-N 1-(11Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine 5.985964017 785.5922552 LMGP01012148 1-(9Z-tetradecenoyl)-2-(13Z-docosenoyl)-sn-glycero-3-phosphocholine 5.255005528 785.5922978 LMGP01012133 PC(36:2) 4.072960667 785.592752 LMGP01040060 RXVOSONMLRHQRN-UNGCUCNDSA-N PE(39:2) 4.605825553 785.5923272 LMGP02010813 SEHASXPRKLRHPR-VZDDXLEPSA-N SM(d18:2/21:0) 7.78471893 770.6302857 LMSP03010064 SDUGEKJCGFHJRC-IYXZHQORSA-N SM(d39:1) 7.780156152 772.6459057 LMSP03010065 DZDNLWWCTCDASI-QVDCKBILSA-N PE(P-40:6) 3.899725872 775.5501633 HMDB11425 FTSKHGJWLNUZOB-RCWWZEBWSA-N PE(P-40:5) 3.912608837 777.5676672 LMGP02030086 CVCZYWPCMUWTNS-IXKBFPPMSA-N SM(d40:3) 7.779992977 782.6301447 SM(d40:2) 7.778703623 784.6464659 LMSP03010071 FOULCGVQZYQEQM-DNXGLLHMSA-N SM(d18:1/22:1(13Z)) 4.331660502 784.6469609 C00550 HMDB12104 VBFKEZGCUWHGSK-ADSSWVSQSA-O SM(d40:1) 7.774349165 786.6617222 C00550 HMDB12103 LMSP03010006 FJJANLYCZUNFSE-TWKUQIQBSA-O SM(d18:1/22:0) 4.495957375 786.6622706 C00550 HMDB12103 LMSP03010006 FJJANLYCZUNFSE-TWKUQIQBSA-O PS(40:6) 3.76318192 835.5361249 PC(38:6) 3.999797773 805.5626732 PC(38:5) 4.009628195 807.5771937 PC(38:4) 4.009867613 809.5931931 SM(d41:2) 7.765800602 798.6623617 SM(d41:1) 7.755021727 800.6772469 LMSP03010076 LQSSZIQDYCHSLD-NMIJJABPSA-N SM(d42:3) 7.760581412 810.6622037 LMSP03010080 TXFLWJQVQCDUDZ-BRUGZULGSA-N SM(d18:2/24:1) 4.296751203 810.6629367 LMSP03010080 TXFLWJQVQCDUDZ-BRUGZULGSA-N SM(d42:2) 4.770858598 812.6778156 SM(d18:1/24:1(15Z)) 4.36419213 812.6778363 C00550 HMDB12107 LMSP03010007 WKZHECFHXLTOLJ-QYKFWSDSSA-O SM(d18:2/24:0) 7.119578873 812.6778292 LMSP03010081 DACOGJMBYLZYDH-GXJPFUDISA-N SM(d42:1) 7.760811832 814.6916908 SM(d18:0/24:1(15Z)) 4.556097063 814.6913662 C00550 HMDB12095 XZBDYCJQWJNNJB-CFLZVKAOSA-O PC(40:7) 3.987809767 831.5781585 ZEAKXAXFIRHBSN-WDYLLCCDSA-N PC(40:6) 3.968890778 833.5940265 FAUYAENFVCNTAL-PFFNLMTBSA-N SM(d43:2) 7.738467083 826.6938414 LMSP03010082 MFOZKYNROBQPRM-VKGJADIPSA-N SM(d43:1) 7.734099192 828.7099408 LMSP03010085 LXMARZYBSFYVSY-KUQVZNNZSA-N SM(d44:2) 7.722328293 840.7081043 Phosphocreatine 14.96941233 211.0358909 C02305 HMDB01511 DRBBFCLWYRJSJZ-UHFFFAOYSA-N 4-Hydroxy-2-butynal 11.0491371 84.02118191 C02648 QAPQYLWHUDXNHY-UHFFFAOYSA-N 3-Butynoate 14.14945379 84.02109601 C06144 KKAHGSQLSTUDAV-UHFFFAOYSA-N Maleamate 14.90686888 115.0269978 C01596 FSQQTNAZHBEJLS-UPHRSURJSA-N 1,4-Lactone 13.93512581 86.03673963 C01770 HMDB00549 LMFA07040004 YEJRWHAVMIAJKC-UHFFFAOYSA-N Creatinine 9.784739252 113.0589331 C00791 HMDB00562 DDRJAANPRJIHGJ-UHFFFAOYSA-N L-Asparagine 15.19084847 132.0534942 C00152 HMDB00168 DCXYFEDJOCDNAF-REOHCLBHSA-N Creatine 14.58536828 131.0694227 C00300 HMDB00064 CVSVTCORWBXHQV-UHFFFAOYSA-N 4-Aminobutanal 10.41320827 87.06835712 C00555 HMDB01080 DZQLQEYLEYWJIB-UHFFFAOYSA-N N,N-Dimethylglycine 12.10049311 103.0633455 C01026 HMDB00092 FFDGPVCHZBVARC-UHFFFAOYSA-N L-Threonine 14.35104508 119.058274 C00188 HMDB00167 AYFVYJQAPQTCCC-GBXIJSLDSA-N methiin 10.45727945 151.0301311 ZZLHPCSGGOGHFW-UHFFFAOYSA-N D-Erythrose 4-phosphate 12.54415723 200.0086893 C00279 HMDB01321 NGHMDNPXVRFFGS-UHFFFAOYSA-N xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 10.46091459 98.08447439 L-Glutamine 14.98098242 146.0690912 C00064 HMDB00641 ZDXPYRJPNDTMRX-VKHMYHEASA-N Glycyl-Cysteine 14.12524646 178.0411767 Arsenobetaine 11.14942279 177.9975337 Betaine aldehyde 11.07625416 101.0839974 C00576 HMDB01252 SXKNCCSPZDCRFD-UHFFFAOYSA-N L-Valine 12.44450797 117.0790004 C00183 HMDB00883 KZSNJWFQEVHDMF-BYPYZUCNSA-N Betaine 11.29943615 117.0789799 C00719 HMDB00043 KWIUHFFTVRNATP-UHFFFAOYSA-N L-Methionine 11.5265941 149.051058 C00073 HMDB00696 FFEARJCKVFRZRR-BYPYZUCNSA-N 1-deoxyxylonojirimycin 16.21397841 133.0738888 RMCNETIHECSPMZ-UHFFFAOYSA-O L-Methionine S-oxide 13.2929773 165.0461901 C02989 HMDB02005 QEFRNWWLZKMPFJ-YGVKFDHGSA-N 4-amino-4-deoxy-L-arabinose 15.58969045 149.0688387 OEVMNXDFKAZCIM-KLVWXMOXSA-O L-Ornithine 21.81985555 132.0898898 C00077 HMDB00214 AHLPHDHHMVZTML-BYPYZUCNSA-N Ribitol 12.90215146 152.0685062 C00474 HMDB00508 HEBKCHPVOIAQTA-UHFFFAOYSA-N Choline 19.4835525 103.0997244 C00114 HMDB00097 OEYIOHPDSNJKLS-UHFFFAOYSA-N Choline phosphate 14.91358273 183.0661 C00588 HMDB01565 YHHSONZFOIEMCP-UHFFFAOYSA-O sn-glycero-3-Phosphoethanolamine 15.55225457 215.05588 C01233 HMDB00114 JZNWSCPGTDBMEW-RXMQYKEDSA-N Hypoxanthine 10.19028957 136.038476 C00262 HMDB00157 FDGQSTZJBFJUBT-UHFFFAOYSA-N Furfural 13.81724723 96.02127303 C14279 HYBBIBNJHNGZAN-UHFFFAOYSA-N 2-Furoate 12.36674162 112.0160506 C01546 HMDB00617 SMNDYUVBFMFKNZ-UHFFFAOYSA-N Adenine 9.67180506 135.0544879 C00147 HMDB00034 GFFGJBXGBJISGV-UHFFFAOYSA-N 2-Hydroxyadenine 12.30442475 151.0494709 HMDB00403 DRAVOWXCEBXPTN-UHFFFAOYSA-N 2-Furanmethanol 12.64781777 98.03674876 [FA (5:2)] 2,4-pentadienoic acid 13.94737879 98.03675602 LMFA01030099 SDVVLIIVFBKBMG-ONEGZZNKSA-N 1-Pyrroline-2-carboxylate 8.253210005 113.0476305 C03564 HMDB06875 RHTAIKJZSXNELN-UHFFFAOYSA-N (S)-1-Pyrroline-5-carboxylate 15.86420084 113.0476534 C03912 HMDB01301 DWAKNKKXGALPNW-BYPYZUCNSA-N 5,6-Dihydrothymine 14.75715932 128.0585597 C00906 HMDB00079 NBAKTGXDIBVZOO-UHFFFAOYSA-N N-Carbamoyl-L-aspartate 16.35855535 176.0431527 C00438 HMDB00828 HLKXYZVTANABHZ-REOHCLBHSA-N L-Proline 12.77877199 115.063339 C00148 HMDB00162 ONIBWKKTOPOVIA-BYPYZUCNSA-N L-Glutamate 5-semialdehyde 14.37132113 131.0583576 C01165 HMDB02104 KABXUUFDPUOJMW-BYPYZUCNSA-N L-Glutamate 14.48843751 147.0531412 C00025 HMDB00148 WHUUTDBJXJRKMK-VKHMYHEASA-N Ganglioside GA1 (d18:1/24:1(15Z)) 7.951760682 668.4304272 C06136 HMDB04906 HVSCPOORNCFFOM-FLSKXLKNSA-N Ectoine 12.95132332 142.0742114 C06231 WQXNXVUDBPYKBA-YFKPBYRVSA-N Asp-Gly 15.2406052 190.0590451 JHFNSBBHKSZXKB-VKHMYHEASA-N 3-Ethylmalate 12.43200698 162.0528524 C01989 JUCRENBZZQKFGK-UHFFFAOYSA-N 5-Guanidino-2-oxopentanoate 14.13761422 173.0800977 C03771 HMDB04225 ARBHXJXXVVHMET-UHFFFAOYSA-N L-Pipecolate 12.41027807 129.0789751 C00408 HMDB00716 HXEACLLIILLPRG-YFKPBYRVSA-N (R)-piperidine-3-carboxylate 21.33560512 129.078958 N4-Acetylaminobutanal 7.931673825 129.0788987 C05936 HMDB04226 DDSLGZOYEPKPSJ-UHFFFAOYSA-N [FA oxo,amino(6:0)] 3-oxo-5S-amino-hexanoic acid 12.42810877 145.0739202 C03656 HMDB12131 LMFA01060173 FAASBXNEOGMQHS-BYPYZUCNSA-N 6-Amino-2-oxohexanoate 14.19076686 145.0738506 C03239 HMDB12151 GWENQMVPLJAMAE-UHFFFAOYSA-N N-Formyl-L-methionine 8.132199542 177.0459303 C03145 HMDB01015 PYUSHNKNPOHWEZ-YFKPBYRVSA-N L-2-Aminoadipate 14.69710848 161.0689054 C00956 HMDB00510 LMFA01170098 OYIFNHCXNCRBQI-BYPYZUCNSA-N 4-Methyl-L-glutamate 11.06964558 161.0688051 C06234 KRKRAOXTGDJWNI-BKLSDQPFSA-N gamma-thiomethyl glutamate 10.9405517 193.0409515 3-propylphosphoenolpyruvate 21.84074222 210.0293109 6-deoxy-5-ketofructose-1-phosphate 14.95313308 242.019151 D-myo-Inositol 1,2-cyclic phosphate 16.38953479 242.0191866 C04299 HMDB01125 SXHMVNXROAUURW-FTYOSCRSSA-N L-Citrulline 15.84424091 175.0956973 C00327 HMDB00904 RHGKLRLOHDJJDR-BYPYZUCNSA-N L-Leucine 11.26029715 131.0946194 C00123 HMDB00687 ROHFNLRQFUQHCH-YFKPBYRVSA-N L-Isoleucine 10.87172231 131.0946193 C00407 HMDB00172 LMFA01100047 AGPKZVBTJJNPAG-WHFBIAKZSA-N N-hydroxyisoleucine 12.15473696 147.0895172 YEGAKLYOVHUQIJ-UHFFFAOYSA-M Deoxymannojirimycin 15.7719323 163.0844214 C10141 LXBIFEVIBLOUGU-KVTDHHQDSA-N D-Glucosamine 16.37616235 179.0794448 C00329 HMDB01514 MSWZFWKMSRAUBD-IVMDWMLBSA-N D-Glucose oxime 11.7547186 195.0744417 C02264 FQDOAQMGAIINEJ-LJVFLWCUSA-N 2-Amino-2-deoxy-D-gluconate 16.96120892 195.0744459 C03752 UFYKDFXCZBTLOO-UHFFFAOYSA-N D-Mannose 6-phosphate 16.04931444 260.0297572 C00275 HMDB01078 NBSCHQHZLSJFNQ-QTVWNMPRSA-N N-Acetylputrescine 10.4397626 130.1105691 C02714 HMDB02064 KLZGKIDSEJWEDW-UHFFFAOYSA-N epsilon-aminocaproamide 18.49655145 130.1106402 L-Lysine 22.55247272 146.105531 C00047 HMDB00182 KDXKERNSBIXSRK-YFKPBYRVSA-N L-Arginine 23.46737275 174.1116707 C00062 HMDB00517 ODKSFYDXXFIFQN-BYPYZUCNSA-N glycerophosphoserine 12.02932049 259.0459469 ZWZWYGMENQVNFU-AKGZTFGVSA-N alpha-D-Glucosamine 1-phosphate 15.50356489 259.0459087 C06156 HMDB01109 YMJBYRVFGYXULK-QZABAPFNSA-N 3-deoxy-D-galactose 12.19299889 166.0841437 RUIACMUVCHMOMF-HSUXUTPPSA-N Picolinamide 14.08565605 122.047909 C01950 IBBMAWULFFBRKK-UHFFFAOYSA-N Nicotinamide 7.933079608 122.0479969 C00153 HMDB01406 DFPAKSUCGFBDDF-UHFFFAOYSA-N 1-Methylhypoxanthine 9.290373292 150.0540782 HMDB13141 KIQMCGMHGVXDFW-UHFFFAOYSA-N N-Ethylmaleimide 12.22339132 125.0477018 C02441 HDFGOPSGAURCEO-UHFFFAOYSA-N 4-Imidazolone-5-propanoate 10.87620717 156.0534702 C03680 HMDB01014 HEXMLHKQVUFYME-UHFFFAOYSA-N 2,3-Dimethylmaleate 13.55466401 144.0422829 C00922 CGBYBGVMDAPUIH-ARJAWSKDSA-N Methylitaconate 14.3179744 144.0423093 C02295 IZFHMLDRUVYBGK-UHFFFAOYSA-N L-Histidine 14.52120752 155.0694875 C00135 HMDB00177 HNDVDQJCIGZPNO-YFKPBYRVSA-N a Cysteine adduct 14.74751649 191.0254071 N(pi)-Methyl-L-histidine 12.41749967 169.0850994 C01152 HMDB00001 JDHILDINMRGULE-LURJTMIESA-N 6-methyltetrahydropterin 10.18670623 181.0963674 HMDB02249 HWOZEJJVUCALGB-UHFFFAOYSA-N S-Cysteinosuccinic acid 16.90267667 237.0308428 Asp-Ser 15.45152065 220.069532 4-(Trimethylammonio)but-2-enoate 10.73416537 143.0946337 C04114 GUYHPGUANSLONG-SNAWJCMRSA-N 5-Acetamidopentanoate 12.29466846 159.0895711 C03087 HMDB12175 TZZSWAXSIGWXOS-UHFFFAOYSA-N Calystegine C1 12.65333843 191.0794735 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate 12.01110746 191.0794493 beta-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate 15.95216543 272.0298608 Val-Gly 13.48539733 174.1003995 IOUPEELXVYPCPG-ZCFIWIBFSA-N LL-2,6-Diaminoheptanedioate 17.23609415 190.0953897 C00666 HMDB01370 LMFA01170102 GMKMEZVLHJARHF-WHFBIAKZSA-N meso-2,6-Diaminoheptanedioate 14.15787537 190.0954014 C00680 GMKMEZVLHJARHF-SYDPRGILSA-N Thr-Ala 11.89506905 190.0954092 VPZKQTYZIVOJDV-VPENINKCSA-N L-Homocitrulline 15.13566088 189.1114725 C02427 HMDB00679 XIGSAGMEBXLVJJ-YFKPBYRVSA-N 4-Trimethylammoniobutanoate 13.344984 145.1102819 C01181 HMDB01161 JHPNVNIEXXLNTR-UHFFFAOYSA-O L-Carnitine 13.27170502 161.1051678 C00487 HMDB00062 PHIQHXFUZVPYII-UHFFFAOYSA-O N-Methyl-1-deoxynojirimycin 13.38833077 177.1001751 Putreanine 22.04563773 160.1211054 4-Aminobenzoate 11.99115435 137.0476802 C00568 HMDB01392 ALYNCZNDIQEVRV-UHFFFAOYSA-N Pyridoxine 8.276119292 169.0738826 C00314 HMDB00239 LXNHXLLTXMVWPM-UHFFFAOYSA-N Norepinephrinesulfate 18.4180317 249.0307413 HMDB02062 CVJMZWLHUCMEKO-ZETCQYMHSA-N Asn-Asp 15.52332878 247.0805415 Crotanecine 13.76154687 171.0894896 C10284 VMWCRDCGNVMCGJ-BWZBUEFSSA-N 2-acetamidoglucal 7.98148109 203.0795187 LKFJQOCOGNNTCY-UHFFFAOYSA-N N2-Acetyl-L-aminoadipate 12.17149945 203.0794451 C12986 FTTGAAZKBNZDCZ-LURJTMIESA-N Ala-Pro 11.32882542 186.1006112 WPWUFUBLGADILS-WDSKDSINSA-N 6-Acetyl-D-glucose 14.14201832 222.0740242 C02655 ILLOJQCWUBEHBA-JAJWTYFOSA-N N-Acetyl-L-citrulline 12.91249468 217.106104 C15532 HMDB00856 WMQMIOYQXNRROC-LURJTMIESA-N Homostachydrine 10.10387398 157.1102105 C08283 XULZWQRXYTVUTE-ZETCQYMHSA-N N-Acetyl-L-leucine 11.79047677 173.1052484 C02710 HMDB11756 WXNXCEHXYPACJF-ZETCQYMHSA-N (2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate 10.98918502 189.1001952 C06326 AMDDRMIFTJHJGD-RITPCOANSA-N N-Acetyl-D-mannosamine 12.23208667 221.0899638 C00645 HMDB11744 OVRNDRQMDRJTHS-ZTVVOAFPSA-N N-Glycolyl-D-mannosamine 16.06248968 237.084809 C03521 KSWRTSFNOKOHBE-BIAPBZAGSA-N Leucyl-Glycine 12.13218069 188.1161738 Val-Ala 13.60670716 188.1161115 Val-Ser 11.86466258 204.1108919 STTYIMSDIYISRG-UHFFFAOYSA-N Thr-Thr 13.04650743 220.1060612 Methacholine 13.35234466 159.1259482 C07471 NZWOPGCLSHLLPA-UHFFFAOYSA-N N-acetyl -D- glucosaminitol 13.20705175 223.1055439 DWAICOVNOFPYLS-LXGUWJNJSA-N Ne,Ne dimethyllysine 20.99131217 174.1368211 C05545 HMDB13287 NG,NG-Dimethyl-L-arginine 21.0415722 202.1429999 C03626 HMDB01539 YDGMGEXADBMOMJ-LURJTMIESA-N N-Gluconyl ethanolamine phosphate 14.64329664 319.0669113 D-erythro-D-galacto-octitol 15.50716859 242.1002918 Octylamine 14.45060204 129.1518357 C01740 IOQPZZOEVPZRBK-UHFFFAOYSA-N sn-glycero-3-Phosphocholine 14.4288494 257.1025362 C00670 HMDB00086 SUHOQUVVVLNYQR-MRVPVSSYSA-O 4-Nitroacetophenone 5.029791308 165.0426163 C02803 YQYGPGKTNQNXMH-UHFFFAOYSA-N Pyridoxal 8.162486477 167.0582356 C00250 HMDB01545 RADKZDMFGJYCBB-UHFFFAOYSA-N L-Phenylalanine 10.24785941 165.078993 C00079 HMDB00159 COLNVLDHVKWLRT-QMMMGPOBSA-N L-Tyrosine 12.91742684 181.0739413 C00082 HMDB00158 OUYCCCASQSFEME-QMMMGPOBSA-N N-Hydroxy-L-tyrosine 7.913026907 197.0689542 C03004 CNIUEVQJABPUIJ-QMMMGPOBSA-N Cumene 4.244050825 120.0938159 C14396 RWGFKTVRMDUZSP-UHFFFAOYSA-N gamma-Glutamyl-beta-cyanoalanine 13.65306813 243.0854567 C05711 QUAADUAOVLZBJM-UHFFFAOYSA-N Dihydrobiopterin 9.574775913 239.1022813 C00268 HMDB02215 ZHQJVZLJDXWFFX-RPDRRWSUSA-N UDP 16.03592668 404.0022548 C00015 HMDB00295 XCCTYIAWTASOJW-XVFCMESISA-N 5-6-Dihydrouridine 10.3356564 246.0853243 HMDB00497 ZPTBLXKRQACLCR-XVFCMESISA-N Glu-Asp 16.81852077 262.080285 dCMP 15.17101621 307.0569714 C00239 HMDB01202 NCMVOABPESMRCP-SHYZEUOFSA-N CMP 16.1789887 323.0521492 C00055 HMDB00095 IERHLVCPSMICTF-XVFCMESISA-N Hercynine 12.26498665 197.1165173 C05575 GPPYTCRVKHULJH-QMMMGPOBSA-O Ergothioneine 14.74797743 229.0884579 C05570 HMDB03045 SSISHJJTAXXQAX-ZETCQYMHSA-O Methyl 2-diazoacetamidohexonate 14.15392946 213.1113697 C01223 OZHCMJTXDLRZPF-ZETCQYMHSA-O Gly-Gly-Pro 13.14654176 229.1061991 Asn-Pro 13.68562324 229.1062223 Asparaginyl-Hydroxyproline 13.39410513 245.101057 Hydroxyprolyl-Asparagine 12.5024761 245.1010356 Lycomarasmine B 15.62761103 277.0911601 C08496 YRSDOJQPYZOCMY-ROLXFIACSA-N Otonecine 11.15557055 185.1052869 C10356 GRAGROPQORVALZ-VKWJFSHESA-N Thr-Pro 11.40169526 216.1109771 gamma-Glutamyl-Se-methylselenocysteine 15.98593939 312.0220515 C05695 HMDB10716 IEFQLTYCECVOLL-UHFFFAOYSA-N Glu-Thr 14.60755497 248.1008384 Val-Asn 13.63631613 231.1219054 Ala-Ala-Ala 12.88574369 231.1217164 Ala-Ser-Ser 15.21979886 263.1118897 8-Amino-7-oxononanoate 11.82074446 187.1209301 C01092 LMFA01060168 GUAHPAJOXVYFON-UHFFFAOYSA-N O-Acetylcarnitine 11.05344604 203.1157734 C02571 HMDB00201 RDHQFKQIGNGIED-MRVPVSSYSA-O Pantothenate 8.597347355 219.1107604 C00864 HMDB00210 GHOKWGTUZJEAQD-ZETCQYMHSA-N Muramic acid 14.33615689 251.1005036 C06470 HMDB03254 MSFSPUZXLOGKHJ-PGYHGBPZSA-N Neuraminic acid 16.7678511 267.0954528 C06469 HMDB00830 CERZMXAJYMMUDR-QBTAGHCHSA-N Leu-Ala 12.78563898 202.131797 HSQGMTRYSIHDAC-UHFFFAOYSA-N N2-(D-1-Carboxyethyl)-L-lysine 17.10128785 218.1266762 C04020 ZZYYVZYAZCMNPG-RQJHMYQMSA-N Leu-Ser 13.02054521 218.1267952 2,6-Diamino-7-hydroxy-azelaic acid 17.77060553 234.1214764 C12025 XMYUTJGBCFJNFF-UHFFFAOYSA-N N2-(D-1-Carboxyethyl)-L-arginine 17.12071002 246.1329101 C04137 IMXSCCDUAFEIOE-GDVGLLTNSA-N Lys-Ser 12.96680116 233.137521 N6,N6,N6-Trimethyl-L-lysine 21.33891562 188.1525272 C03793 HMDB01325 MXNRLFUSFKVQSK-QMMMGPOBSA-N 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine 19.87219555 204.1473629 C01259 HMDB01422 ZRJHLGYVUCPZNH-MQWKRIRWSA-O 3-Methyleneoxindole 8.796351742 145.0525438 C02796 IGXUUWYVUGBMFT-UHFFFAOYSA-N 1(2H)-Isoquinolinone 11.58912666 145.0527059 C06324 VDBNYAPERZTOOF-UHFFFAOYSA-N METABOLITES_END #END