#METABOLOMICS WORKBENCH 123DYJ_20250216_224419 DATATRACK_ID:5632 STUDY_ID:ST003745 ANALYSIS_ID:AN006151 PROJECT_ID:PR002331
VERSION 1
CREATED_ON February 21, 2025, 10:59 am
#PROJECT
PR:PROJECT_TITLE Screen potential marker proteins influencing spermatogenesis in the testes of
PR:PROJECT_TITLE Shandong Black Cattle bulls via multi-omics integrated analysis.
PR:PROJECT_SUMMARY Testes tissue was collected from 8 12-month-old Shandong black cattle. Testes
PR:PROJECT_SUMMARY were divided into two groups according to the morphological characteristics of
PR:PROJECT_SUMMARY testes: group 1 (weight > 120 g) and group 2 (weight < 120 g). With group 2 as
PR:PROJECT_SUMMARY the control group, protein and metabolite libraries were constructed for joint
PR:PROJECT_SUMMARY analysis, and candidate marker proteins affecting testes growth and development
PR:PROJECT_SUMMARY were screened. It provides some theoretical basis for testes growth and
PR:PROJECT_SUMMARY development and selection of bulls. The results revealed that 1553 differential
PR:PROJECT_SUMMARY proteins (DEPs) were differentially expressed between the large and small testes
PR:PROJECT_SUMMARY of Black Bleykett bulls, with 1219 being upregulated and 334 being
PR:PROJECT_SUMMARY downregulated. Metabolomics demonstrated that 59 upregulated metabolites were
PR:PROJECT_SUMMARY enriched in the glucose metabolism pathway (uridine diphosphate glucose), and 14
PR:PROJECT_SUMMARY downregulated metabolites were significantly enriched in metabolic pathways
PR:PROJECT_SUMMARY (hypoxanthine).
PR:INSTITUTE Qingdao Agricultural University
PR:LAST_NAME DONG
PR:FIRST_NAME YA JUAN
PR:ADDRESS 700 Changcheng Road, Chengyang District
PR:EMAIL etcenter@126.com
PR:PHONE 13561688666
#STUDY
ST:STUDY_TITLE Screen potential marker proteins influencing spermatogenesis in the testes of
ST:STUDY_TITLE Shandong Black Cattle bulls via multi-omics integrated analysis.
ST:STUDY_SUMMARY This study was designed to identify candidate marker proteins that influence the
ST:STUDY_SUMMARY growth and development of Shandong Black Cattle bull testes through a
ST:STUDY_SUMMARY multi-omics joint analysis, thereby providing a certain theoretical basis for
ST:STUDY_SUMMARY testis growth and development as well as bull selection. Eight 12-month-old
ST:STUDY_SUMMARY Shandong Black Cattle bulls were selected, and testes tissues were collected.
ST:STUDY_SUMMARY The testes were categorized into two groups based on their morphological
ST:STUDY_SUMMARY characteristics: Group 1 (weight > 120 g) and Group 2 (weight < 120 g). Group 2
ST:STUDY_SUMMARY was employed as the control group to construct a protein and metabolite library
ST:STUDY_SUMMARY for joint analysis to screen candidate marker proteins that affect testis growth
ST:STUDY_SUMMARY and development. The results revealed that 1553 differential proteins (DEPs)
ST:STUDY_SUMMARY were differentially expressed between the large and small testes of Black
ST:STUDY_SUMMARY Bleykett bulls, with 1219 being upregulated and 334 being downregulated. The
ST:STUDY_SUMMARY KEGG enrichment results manifested that the upregulated DEPs were primarily
ST:STUDY_SUMMARY involved in the cell cycle (CDK1, CCNB, MCM4), DNA replication (MCM3, MCM4),
ST:STUDY_SUMMARY etc. The downregulated DEPs were mainly associated with metabolic pathways
ST:STUDY_SUMMARY (ACSM1, IMPDH1), etc. The GO enrichment results disclosed that the DEPs were
ST:STUDY_SUMMARY significantly enriched in the categories of cytoskeleton movement. The weighted
ST:STUDY_SUMMARY gene co-expression analysis suggested that the testis weight was significantly
ST:STUDY_SUMMARY correlated with MCM, STRADA, and SEC31B. After integrating the DEPs, a PPI
ST:STUDY_SUMMARY analysis was performed, and 10 key regulatory proteins were identified,
ST:STUDY_SUMMARY including MCM3, MCM4, CDK1, and CDK2. Metabolomics demonstrated that 59
ST:STUDY_SUMMARY upregulated metabolites were enriched in the glucose metabolism pathway (uridine
ST:STUDY_SUMMARY diphosphate glucose), and 14 downregulated metabolites were significantly
ST:STUDY_SUMMARY enriched in metabolic pathways (hypoxanthine).
ST:INSTITUTE Qingdao Agricultural University
ST:LAST_NAME DONG
ST:FIRST_NAME YA JUAN
ST:ADDRESS 700 Changcheng Road, Chengyang District
ST:EMAIL etcenter@126.com
ST:PHONE 13561688666
#SUBJECT
SU:SUBJECT_TYPE Mammal
SU:SUBJECT_SPECIES Bos taurus
SU:TAXONOMY_ID 9913
SU:GENDER Male
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS - G01952-1 Sample source:Testis | Group:Normal Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x01952_NEG.wiff; RAW_FILE_NAME(Raw file name)=x01952_POS.wiff
SUBJECT_SAMPLE_FACTORS - G01952-2 Sample source:Testis | Group:Normal Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x01952_NEG.wiff; RAW_FILE_NAME(Raw file name)=x01952_POS.wiff
SUBJECT_SAMPLE_FACTORS - G01952-3 Sample source:Testis | Group:Normal Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x01952_NEG.wiff; RAW_FILE_NAME(Raw file name)=x01952_POS.wiff
SUBJECT_SAMPLE_FACTORS - G01952-4 Sample source:Testis | Group:Normal Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x01952_NEG.wiff; RAW_FILE_NAME(Raw file name)=x01952_POS.wiff
SUBJECT_SAMPLE_FACTORS - G01952-5 Sample source:Testis | Group:Normal Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x01952_NEG.wiff; RAW_FILE_NAME(Raw file name)=x01952_POS.wiff
SUBJECT_SAMPLE_FACTORS - G01952-6 Sample source:Testis | Group:Normal Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x01952_NEG.wiff; RAW_FILE_NAME(Raw file name)=x01952_POS.wiff
SUBJECT_SAMPLE_FACTORS - G01977-1 Sample source:Testis | Group:Normal Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x01977_NEG.wiff; RAW_FILE_NAME(Raw file name)=x01977_POS.wiff
SUBJECT_SAMPLE_FACTORS - G01977-2 Sample source:Testis | Group:Normal Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x01977_NEG.wiff; RAW_FILE_NAME(Raw file name)=x01977_POS.wiff
SUBJECT_SAMPLE_FACTORS - G06733-1 Sample source:Testis | Group:Normal Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x06733_NEG.wiff; RAW_FILE_NAME(Raw file name)=x06733_POS.wiff
SUBJECT_SAMPLE_FACTORS - G06733-2 Sample source:Testis | Group:Normal Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x06733_NEG.wiff; RAW_FILE_NAME(Raw file name)=x06733_POS.wiff
SUBJECT_SAMPLE_FACTORS - G01987-1 Sample source:Testis | Group:Normal Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x01987_NEG.wiff; RAW_FILE_NAME(Raw file name)=x01987_POS.wiff
SUBJECT_SAMPLE_FACTORS - G01987-2 Sample source:Testis | Group:Normal Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x01987_NEG.wiff; RAW_FILE_NAME(Raw file name)=x01987_POS.wiff
SUBJECT_SAMPLE_FACTORS - G01970-1 Sample source:Testis | Group:Control Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x01970_NEG.wiff; RAW_FILE_NAME(Raw file name)=x01970_POS.wiff
SUBJECT_SAMPLE_FACTORS - G01970-2 Sample source:Testis | Group:Control Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x01971_NEG.wiff; RAW_FILE_NAME(Raw file name)=x01971_POS.wiff
SUBJECT_SAMPLE_FACTORS - G06970-1 Sample source:Testis | Group:Control Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x01972_NEG.wiff; RAW_FILE_NAME(Raw file name)=x01972_POS.wiff
SUBJECT_SAMPLE_FACTORS - G06970-2 Sample source:Testis | Group:Control Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x01973_NEG.wiff; RAW_FILE_NAME(Raw file name)=x01973_POS.wiff
SUBJECT_SAMPLE_FACTORS - G06649-1 Sample source:Testis | Group:Control Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x06649_NEG.wiff; RAW_FILE_NAME(Raw file name)=x06649_POS.wiff
SUBJECT_SAMPLE_FACTORS - G06649-2 Sample source:Testis | Group:Control Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x06649_NEG.wiff; RAW_FILE_NAME(Raw file name)=x06649_POS.wiff
SUBJECT_SAMPLE_FACTORS - G01957-1 Sample source:Testis | Group:Normal Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x01957_NEG.wiff; RAW_FILE_NAME(Raw file name)=x01957_POS.wiff
SUBJECT_SAMPLE_FACTORS - G01957-2 Sample source:Testis | Group:Normal Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x01957_NEG.wiff; RAW_FILE_NAME(Raw file name)=x01957_POS.wiff
SUBJECT_SAMPLE_FACTORS - G06650-1 Sample source:Testis | Group:Control Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x06650_NEG.wiff; RAW_FILE_NAME(Raw file name)=x06650_POS.wiff
SUBJECT_SAMPLE_FACTORS - G06650-2 Sample source:Testis | Group:Control Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x06650_NEG.wiff; RAW_FILE_NAME(Raw file name)=x06650_POS.wiff
SUBJECT_SAMPLE_FACTORS - G01994-1 Sample source:Testis | Group:Control Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x01994_NEG.wiff; RAW_FILE_NAME(Raw file name)=x01994_POS.wiff
SUBJECT_SAMPLE_FACTORS - G01994-2 Sample source:Testis | Group:Control Genotype=Wild-type; RAW_FILE_NAME(Raw file name)=x01994_NEG.wiff; RAW_FILE_NAME(Raw file name)=x01994_POS.wiff
#COLLECTION
CO:COLLECTION_SUMMARY Testicular samples were collected and their weight, long diameter and wide
CO:COLLECTION_SUMMARY diameter were measured. The testes were categorized into two groups based on
CO:COLLECTION_SUMMARY their morphological characteristics: Group 1 (weight > 120 g) and Group 2
CO:COLLECTION_SUMMARY (weight < 120 g), with 4 animals in each group. Group 1 was designated as the
CO:COLLECTION_SUMMARY Normal group and Group 2 was employed as the control group. The testicular
CO:COLLECTION_SUMMARY samples were stored in liquid nitrogen and paraformaldehyde.An independent
CO:COLLECTION_SUMMARY sample t-test revealed significant differences (P < 0.05) between the two groups
CO:COLLECTION_SUMMARY in terms of body weight, testis weight, testis width, and testis length . The
CO:COLLECTION_SUMMARY most pronounced difference was observed in testis weight, with the G1 group
CO:COLLECTION_SUMMARY exhibiting a testis weight 1.8 times greater than that of the G2 group.In
CO:COLLECTION_SUMMARY contrast, differences in testis width and length were relatively smaller, with
CO:COLLECTION_SUMMARY each measurement in the G1 group being approximately 1.2 times that of the G2
CO:COLLECTION_SUMMARY group.Notably, the G2 group had a body weight 1.1 times higher than that of the
CO:COLLECTION_SUMMARY G1 group at 0d.
CO:SAMPLE_TYPE Testes
#TREATMENT
TR:TREATMENT_SUMMARY No treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Tissues (100 mg) were individually grounded with liquid nitrogen and the
SP:SAMPLEPREP_SUMMARY homogenate was resuspended with 500μL prechilled 80% methanol by well vortex.
SP:SAMPLEPREP_SUMMARY The samples were incubated on ice for 5 min and then were centrifuged at 15,000
SP:SAMPLEPREP_SUMMARY g, 4°C for 20 min. Some of supernatant was diluted to final concentration
SP:SAMPLEPREP_SUMMARY containing 53% methanol by LC-MS grade water. The samples were subsequently
SP:SAMPLEPREP_SUMMARY transferred to a fresh Eppendorf tube and then were centrifuged at 15000 g, 4°C
SP:SAMPLEPREP_SUMMARY for 20 min. Finally, the supernatant was injected into the LC-MS/MS system
SP:SAMPLEPREP_SUMMARY analysis
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY Negative: UHPLC-MS/MS analyses were performed using a Vanquish UHPLC system
CH:CHROMATOGRAPHY_SUMMARY (ThermoFisher, Germany) coupled with an Orbitrap Q ExactiveTM HF-X mass
CH:CHROMATOGRAPHY_SUMMARY spectrometer (Thermo Fisher，Germany) in Gene Denovo Co., Ltd. (Guangzhou,
CH:CHROMATOGRAPHY_SUMMARY China). Samples were injected onto a Hypesil Gold column (100×2.1 mm, 1.9μm)
CH:CHROMATOGRAPHY_SUMMARY using a 17-min linear gradient at a flow rate of 0.2mL/min. The eluents for the
CH:CHROMATOGRAPHY_SUMMARY positive polarity mode were eluent A (0.1% FA in Water) and eluent
CH:CHROMATOGRAPHY_SUMMARY B(Methanol).The eluents for the negative polarity mode were eluent A (5 mM
CH:CHROMATOGRAPHY_SUMMARY ammonium acetate, pH 9.0) and eluent B (Methanol).The solvent gradient was set
CH:CHROMATOGRAPHY_SUMMARY as follows: 2% B, 1.5 min; 2-100% B, 12.0 min; 100% B, 14.0 min；100-2% B, 14.1
CH:CHROMATOGRAPHY_SUMMARY min；2% B, 17min.
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Thermo Hypersil GOLD C18 (100 x 2.1mm,1.9um)
CH:SOLVENT_A 100% water; 5mM ammonium acetatep H9.0
CH:SOLVENT_B 100% methanol
CH:FLOW_GRADIENT 0.0-1.5 min at 2%B; 1.5-12min from 2%B to-100% B; 12.0 min; 12-14min at 100% B;
CH:FLOW_GRADIENT 14.0-14.1 min from100%B to 2% B;14.1 -17min at 2% B
CH:FLOW_RATE 0.2mL/min
CH:COLUMN_TEMPERATURE 40℃
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive HF-X Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE NEGATIVE
MS:MS_COMMENTS Q ExactiveTM HF-X mass spectrometer was operated in positive/negative polarity
MS:MS_COMMENTS mode with spray voltage of 3.5 kV, Sheath gas flow rate: 35psi; Auxiliary gas
MS:MS_COMMENTS flow rate (Aux Gas flow rate): 10L/min; Ion transfer tube temperature (Capillary
MS:MS_COMMENTS Temp): 320°C; Ion introduction radio frequency level (S-lens RF level): 60;
MS:MS_COMMENTS Auxiliary gas heater temperature (Aux gas heater temp): 350°C; Polarity:
MS:MS_COMMENTS positive, negative; MS/MSsecondary scanning is data-dependent scanning
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Peak area
MS_METABOLITE_DATA_START
Samples G01952-1 G01952-2 G01952-3 G01952-4 G01952-5 G01952-6 G01977-1 G01977-2 G06733-1 G06733-2 G01987-1 G01987-2 G01970-1 G01970-2 G06970-1 G06970-2 G06649-1 G06649-2 G01957-1 G01957-2 G06650-1 G06650-2 G01994-1 G01994-2
Factors Sample source:Testis | Group:Normal Sample source:Testis | Group:Normal Sample source:Testis | Group:Normal Sample source:Testis | Group:Normal Sample source:Testis | Group:Normal Sample source:Testis | Group:Normal Sample source:Testis | Group:Normal Sample source:Testis | Group:Normal Sample source:Testis | Group:Normal Sample source:Testis | Group:Normal Sample source:Testis | Group:Normal Sample source:Testis | Group:Normal Sample source:Testis | Group:Control Sample source:Testis | Group:Control Sample source:Testis | Group:Control Sample source:Testis | Group:Control Sample source:Testis | Group:Control Sample source:Testis | Group:Control Sample source:Testis | Group:Normal Sample source:Testis | Group:Normal Sample source:Testis | Group:Control Sample source:Testis | Group:Control Sample source:Testis | Group:Control Sample source:Testis | Group:Control
α-D-Glucose-1,6-bisphosphate 1336257412.08564 1188149637.20903 1182251849.59652 1157209086.69049 1228068642.80579 1331830446.02427 1559617257.12338 1443450127.18776 1204263404.70074 1092840308.50736 1391477874.41586 1082605069.50892 1866824853.30009 2128112759.78125 3073942055.89404 2742775421.47828 2014927502.66883 2019986323.23515 2377954001.34789 3179047414.37706 2877919976.10709 2547695129.24824 3020957421.16391 3586822144.73922
D-Glucose 6-phosphate 825928834.690494 1291691597.34402 1261869177.57273 1246539986.77207 1492901642.38122 1111383825.99077 896139036.874546 982974557.679874 1365680250.26322 1579458256.14631 906855428.686169 935179164.760527 1527702459.67738 1376018879.17614 1620450916.30531 1505169820.97028 1714392016.91188 1676048563.54171 1594320136.58123 1412003885.32223 1495936149.09683 1604305412.40093 2831402778.43063 2817786914.33498
D-Ribulose 5-phosphate 1058069617.28368 547043628.339063 1117931799.99829 1108003461.29913 742334219.108182 1185732539.05666 858670732.703467 692070491.34235 930158792.67084 1298962704.77759 1073491561.04869 1273682284.67874 1188717879.4182 2124169790.67663 2634910571.88427 2547476743.28731 1199796362.66052 1347127060.94963 2149304744.49502 1872849314.98723 2077601152.72626 2073002393.16998 412147202.823589 1865030409.35801
Uridine 1834974833.3461 1793079106.61004 1834331030.68587 1887658948.57212 1957459225.10582 1914832514.82739 1831707547.2481 1633880992.83202 1546090627.71422 1557111999.89493 1656294771.08831 942588756.788612 1664395482.59857 1392449144.07305 2336602512.33337 2319147721.25627 1903612621.78401 2175727912.80015 1389069427.89191 1561493244.02168 1971971280.0816 2412949372.9395 1771719554.25986 2013428636.10661
DL-Malic acid 1002199454.17396 760243778.2 837457834.623105 799844374.132275 656352311.983646 884636929.350853 979553437.320302 892898094.280636 962825268.953159 1018217413.59505 880501830.947612 988033480.459768 1267137571.05595 1285116126.50085 1386305068.15449 1591340795.58609 604698147.573977 711501642.703204 953869606.482629 944521459.127805 1236054807.16301 1579923591.7269 1183430980.33414 1079908338.7315
N-Acetyl-α-D-glucosamine 1-phosphate 1159063314.03573 962586652.482808 803332572.902703 996959650.457375 1147746924.47829 834720213.844561 904793465.980089 832431750.00983 619731461.448342 1454406989.89092 900329434.271161 1062169439.59847 1180764197.00241 1008919719.16156 1388655735.35469 1013007180.4173 1107519172.36082 893036574.143534 800511377.926973 682932461.294382 119704297.381197 265304154.080654 690743940.375958 948268367.137516
4-Oxoproline 496321696.231679 578632513.507366 586762538.889873 588010615.852268 533967438.440142 530979240.940762 538241487.719648 529611363.475482 1218735675.20753 1171591431.82207 419837656.929063 418120768.996653 661105944.224751 629493501.290405 684143131.738228 542643682.598475 1129023329.05802 1098324112.80998 1236643722 1205345414.50394 292971226.111937 343826853.587526 876437012.825121 894905631.528307
α,α-Trehalose 978156512.976423 812405236.51976 963040924.819297 982786325.770129 987059337.82288 896900957.620058 606374029.122316 700333422.862837 975519394.805037 1034380306.39146 680895416.285049 568541227.148803 825405719.880757 783926860.504666 621884459.498165 589442445.947605 849173430.909494 868757696.446974 1318269944.6389 1309839927.52012 871604297.535905 866492526.054809 517027642.85703 649201136.133694
Glycerol 3-phosphate 53906485.5471533 156120884.404266 123081463.871133 132914969.292841 170211723.195939 58240750.2226429 117615025.884497 115807216.661134 38256112.4501398 57086124.7414603 149370489.125091 141035289.623456 29787595.1388954 181304100.144412 164989168.88601 208907903.839263 50651454.1830315 173123904.649743 1235477403.64217 1089556555.6016 224432003.519815 249224815.337376 85394501.5740443 100846418.795238
Gluconic acid 179272581.890371 106765887.47969 101284802.438633 112035222.943802 109085529.208378 110821953.157984 178788120.449839 106073178.600278 162649277.220493 152267628.490084 147229574.551967 158935246.40303 530025300.741734 494586773.902223 326351745.184247 261547020.159896 199408885.582003 298746700.974847 451185784.47147 303805897.786566 920770032.132364 895066109.80736 311187771.308478 290993332.648359
Catechin 4802011.57784686 3704776.27085758 3337817.31228256 3085031.034 3583575.079 3398784.72370985 1643825.46427187 1584501.43715728 1378641.60516396 1331018.68304913 2425600.33126958 1574803.58419498 1343650.56152658 1168787.65303567 1340150.61253785 1152199.40733712 1145788.5490772 1057863.59993453 1214339.89870142 1113676.5111173 938836.235145285 981271.919566804 1125336.42587635 852154.66237516
D-Sedoheptulose 7-phosphate 318333574.813205 259983040.781212 388067785.688823 366719234.959869 388396887.793989 280564323.451257 243798928.151806 261405345.086098 336762026.763178 350610565.722427 277473070.633309 288464148.30179 275545083.217739 231170012.473962 357787121.170845 332643045.879036 399931358.699003 344598881.715276 164986830.741958 140765031.863186 668592413.104539 681591021.618625 347437866.572262 430375881.815896
Taurine 297586476.608385 267234221.948818 384730730.286028 394099184.834066 421401337.444827 273049237.864859 281965130.319694 186519873.981678 316976709.437713 342484865.997137 439839151.737648 467091339.630832 520295858.293906 349299952.996436 399176928.150111 358997509.184504 279832953.132048 353354565.686791 386741885.172146 384158944.319933 180032732.157914 199015219.467434 592375280.562609 609547326.008175
Pyrrole-2-carboxylic acid 359842940.919189 337375498.549763 346848819.253887 346782533.487349 348389349.373544 332616348.021307 405148964.613856 399415593.643114 440508011.753832 401666476.759226 300921833.891527 353940452.602211 348895258.889645 317716895.166033 297377455.80607 276278140.143827 475141612.818158 442175421.632704 245484134.841349 240840602.909262 337537249.086634 349941009.719845 317280235.226107 299477347.356215
N-Acetyl-1-aspartylglutamic acid 45314418.4509742 43389219.1060335 40679890.616223 41324953.7394669 41268521.061641 41748122.0660395 134506300.897201 135114439.315572 51031507.8650863 58004351.5261502 19997809.2529498 20649130.4619317 442810355.973265 453034044.741919 82123316.9677563 82691541.4264392 55209043.5759855 50097562.1600659 118241614.038426 113247052.255259 15615792.8278471 15068636.4600693 94156134.3483875 80314275.8500892
D-(-)-Fructose 193882541.606085 176918314.388742 167999022.958899 202189300.812539 186052217.058694 187187967.916818 200946085.679687 163268195.992164 190993524.814769 190699793.535746 212602406.478417 206584970.488392 249670250.188802 218670806.026959 258271846.402874 264397984.781045 209459545.408914 213292333.126328 214280161.820921 209405869.892901 444709804.527128 514642076.233968 326845135.412563 323214390.699698
Cholic acid 380909087.032864 333550227.691335 336063378.591319 353277396.446407 354847961.69596 338286702.736723 105984446.501916 113538207.051943 75563288.7221185 85517434.3317105 167880399.165305 159040001.195624 56163413.5253207 55632726.926173 258992508.43049 270594165.493388 150578154.056665 140749711.940072 390215574.858168 390440770.66736 155119799.92875 163902885.203012 147184740.081152 146273028.069884
N-Acetyl-D-galactosamine 4-sulfate 68969872.8188393 39584380.2816658 48877297.1074152 52455913.2083976 61849518.9509505 44810835.2624041 32308361.9936242 37082082.1531741 79270767.4854316 69878867.8499329 65869699.4566616 58324025.9224392 22941786.4145671 42068602.2093648 30303918.9849918 27508814.6838401 39368867.453129 27571085.7345395 26619764.9902992 28563078.3937866 311314777.730301 286248391.638665 31819027.6639465 39181654.970233
D-Xylulose 5-phosphate 167924819.928384 118775471.792191 145816850.510419 124500942.676681 112700262.664489 108771451.17072 105003388.726914 208330455.505879 172643066.403869 219189945.818978 275540664.660175 158215011.59789 231548977.541183 231587406.993847 279442036.828299 268287616.164201 123320721.016416 202719869.528931 185898080.463853 212034322.199908 163036239.648702 220473389.037157 253958572.273229 116149148.522394
11,12-Epoxy-(5Z,8Z,11Z)-icosatrienoic acid 28308714.5916612 28199140.4857542 26977617.2277212 30004159.2978674 29330310.0816283 26908284.5660676 30719713.1440888 38747236.3634715 56949423.6286825 54095911.3615722 41009663.5534472 39137245.6533714 84636104.3334469 72872211.6897732 60220406.9319361 68643355.7409737 74222958.2431305 70523014.5948877 326561314.364187 299630358.62427 35512272.6460847 39807610.497029 43047964.1736626 41756694.6206095
3-Hydroxy-3-methylglutaric acid 194957851.620115 175526106.384455 213011885.814005 191529478.044153 167948470.168059 182145452.870936 207369792.301159 226022292.774449 286896251.316398 293248253.304859 188242259.428462 148644049.20313 77272956.6478283 97971771.9585412 122164786.39949 89176684.5072832 126515598.418304 82763995.8789632 54343245.0712433 52108390.3627631 24636228.8250367 26645027.7328162 76379758.7663765 56032655.2923232
Xanthine 774844165.702011 671242095.580508 768566174.026336 730796816.015234 707547634.066947 805015310.53023 675909976.478002 650496814.479794 846949947.697394 959162135.383347 856119871.302128 786380615.062618 1151246753.67698 1003519828.71442 968353899.282075 942277987.927234 1013276157.68742 979925774.484749 1554779375.5094 1783767967.82891 1494241981.08115 1363603856.05463 1534226044.48919 1945289814.35186
8Z,11Z,14Z-Eicosatrienoic acid 369903511.288731 371353028.86001 354191446.068962 345538750.159397 373595869.896902 352051017.618305 244221746.74584 335302606.278725 324587585.247106 390822000.392136 327245892.298292 344953712.155874 554755224.319691 546627126.783273 267314695.129039 426777604.708626 349525640.779057 348399025.707865 481123886.630812 469561423.909307 241822514.771094 251628603.204769 685844954.370195 643989987.987303
Guanosine 623561668.715625 450144567.299792 487805502.060559 496497526.260041 479869429.515439 505598490.717718 598614846.395745 499046917.076619 413005861.625608 413770876.375646 415423426.35811 412198368.848708 359526711.7 349236942.199056 493751168.226574 550647233.139733 493784505.752159 435808722.960226 25226977.5322989 25631426.5726377 56193045.451972 54682721.9782875 166851780.175262 179356151.624761
Uric acid 87966141.4287566 86396217.0146416 87386402.3249279 87576830.6593158 85780066.6889552 89049132.9899224 84109300.5007846 85498113.2136885 75225686.0170685 85588415.4916429 71880854.394978 95896747.1934132 112270380.329252 101610550.832995 72569442.9180712 110909710.845439 87927237.5819134 73922845.1487882 211212080.788467 219108752.840869 113925646.379473 116333769.633892 323418291.836384 295299163.069423
Arachidonic acid 4757496632.16095 4141948717.68129 4318093856.31755 4271656726.05743 4395348993.40488 4409956314.74856 3340121476.88861 3574809468.9837 4292735985.7773 4556747511.60193 4209590417.95547 4359123992.28885 5870849197.88988 5218590367.89583 4364695277.59678 4572775129.03117 4583858438.96022 4459333996.77437 5324798258.5159 5700387037.58028 3537779338.38965 3750379575.45583 5826302503.74615 5267464190.36349
L-Glutathione (reduced) 5992217464.01668 5829069550.98707 6464118157.90731 5668358405.75527 5581325561.36219 5467687582.25493 6355230944.18188 6152555609.30182 2800787867.52083 3714515094.44453 5975557850.35286 7295880825.99765 4790482697.62162 6487677263.91385 5121560593.27256 3696558083.30243 3092702760.50168 3647371320.58271 13801774.3744947 10392945.820429 6339164.94988188 7047752.29883234 1972254941.55344 2364897012.78695
N-Acetylneuraminic acid 78490065.74 71999595.732087 87742115.1073295 75411709.3953815 74804558.9490466 67748723.5699513 82895382.6633374 76976488.7789678 110852553.7 136504544.389451 101929592.938843 93284878.0772053 134241833.430992 131988708.49354 85149960.0849304 104402438.884013 111104043.498696 72733744.4823754 83781511.5151138 85117992.2906409 662247121.222347 702095985.625827 133113032.697211 134777424.738268
Ascorbic acid 998830182.503993 3915817914.75645 4367962508.88721 3547796003.84666 1316394994.2722 3907572739.46524 3578613899 3510904762.14376 3274114044.69324 1649991855.20107 3910416642.29399 3034330126.50272 4546432469.00132 4447930157.76595 4050484691.57767 4213645151.65952 3814819960.63236 3878634229 2332825101.19033 2083800938.43043 1593582422.39554 1722552976.10964 5508466715.95821 3704523756.57873
N-[3-(aminosulfonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide 44809743.8727651 47239978.0170582 57751434.0277059 44279060.2541273 56916372.5457363 46691772.1364405 38173028.1509452 34690666.1734715 39032916.2438497 50184492.4875269 42066553.3145875 37141534.8513538 47078391.7923814 40641888.131874 50323501.599928 58882966.0556143 54005471.4122908 43720816.5281658 279805543.997671 219219069.051658 2793337322.47022 2357075631.16518 86956680.6489109 69216705.3141065
Citric acid 1185399161.62513 1111961808.00222 1157937656.67077 1171941340.31187 1164678998.56841 1151381483.04495 1240384340.00401 1105519267.94515 916491516.038179 1022399610.88018 951857849.148167 972987277.413546 1317406734.13987 1287223212.02531 1954601286.58036 2196880221.04468 1463479967.71125 1653555914.71009 630547401.88396 719917045.122182 1388884317.54215 1451602405.97532 1722805108.47904 1371820714.14262
Elaidic acid 684989919.42741 797912214.173918 659362183.295335 658955839.962162 704105402.302773 794902584.711955 529116593.987311 782451805.241378 740633330.901646 778100127.349108 723049192.575826 758942742.797553 587852499.429821 526532059.887297 304459321.888195 593623051.048151 676684569.415368 659902553.299409 2196143204.76091 2370936226.21266 836435366.399131 831191592.705494 714543628.153645 655095991.197251
2-C-methyl D-erythritol 4-phosphate 960860582.44731 861513124.394378 862902162.11148 884962195.048379 1150003431.27587 852622739.250025 775451572.653507 674975226.692522 1180710937.87676 873702718.580404 958679692.808516 1262167607.54566 1278018551.82929 1200894211.7335 1151910167.49691 814077623.137892 895848992.996364 856916032.689903 941707108.139512 1282199517.05473 1721509596.05909 1801408744.76627 929341340.515197 958369411.153296
FAHFA (2:0/20:1) 483353.30873009 1248872.07913211 1034714.84218434 536486.635650147 499754.168960058 729484.01606049 225200.382979033 359269.390097862 355411.515977444 383681.944535784 259662.861244965 282702.397196674 234165.180101188 236622.972970612 164919.037666207 255841.215495649 263103.770345881 268341.436889529 739732589.427163 837384062.024464 1634070.77888461 518256.096103673 456197.516252249 382937.307750775
Uridine diphosphate glucose 141734278.68756 168818869.455014 173614870.906005 181356725.67101 184856633.21037 172875229.112726 141612105.35323 144909375.853283 56508666.6053042 52180094.7172808 159145547.920578 156579396.486516 56926493.4435119 44527911.2936049 125580955.084728 109794797.173482 45142040.2902029 36771003.9182646 16760439.5327274 14338844.0316813 674575827.119358 744126662.485992 65299666.2965342 48690815.5202869
Υ-Aminobutyric acid (GABA) 612097000.944677 378195357.884272 625241889.638417 424527213.97775 664109934.870782 581518981.664701 576680004.696366 276316032.541868 617941115.684181 676399211.33985 362724952.383418 541046198.737174 495706248.188832 476303081.006358 519965276.477135 495380002.625871 468348457.552812 468041511.310197 366559416.208099 368893899.889702 92431494.8799407 69814959.2373465 479800210.77806 520651231.748615
L-Cysteine-glutathione gisulfide 250814621.554615 199342570.516608 235024638.570132 228690246.083017 257075343.714553 233967969.285728 110058654.800433 100314097.477837 464174620.319272 375816767.947811 196019616.998357 191772655.084578 217004830.1 197163729.585963 189853227.814162 213283646.050322 487825296.759002 431483078.833153 4411043.88389514 5070928.53230412 1503120.81027322 1649383.19175356 520661012.259768 567314195.947678
FAHFA (2:0/18:1) 863167.791380347 870737.879389666 831984.821057822 928819.486082687 870305.113313536 845065.332781021 421802.886344991 444723.737747949 418485.187542447 501131.656889581 392388.680565274 431145.141527165 846584.515908833 863319.579152282 398388.544499183 333981.007640039 454289.693449653 634754.881548842 611664506.099954 539596201.360608 1053819.39187193 610130.073978769 780536.992629469 942821.63990219
1-phenyl-1,2,3-butanetrione 2-[N-(4-chlorophenyl)hydrazone] 359752086.060562 356434534.485071 374171743.727683 379280869.913692 396301697.738724 377704071.335413 220373871.217694 227515614.579113 37743937.4160101 41022739.4916074 346263644.529828 344955514.118212 164486580.192723 146298322.379778 121976454.107339 140598549.869271 175819385.084822 165690661.052189 557373307.501018 561874239.734209 214146908.114505 202536015.38238 267012883.518253 258990014.803386
N-Acetyl-L-aspartic acid 36673271.6946936 31933862.6072066 32887395.5148672 32039139.0779929 33502408.1323273 33100981.5268339 88756734.2926239 82791187.8722356 29921633.92 36258903.187354 9936074.52858585 8468955.06730001 351341630.346618 321141844.873725 70868694.0649245 72391352.310671 41245824.5556446 38388663.4163169 57534728.1278283 82671794.1194795 6693980.5893231 7579226.18337963 127092622.62544 105923712.441244
N-(2,6-dichloro-4-methoxyphenyl)acetamide 2510273.82385041 1753400.71810748 2436157.42076072 1961885.03899398 2506169.48761395 1930307.41635829 2638505.12726566 2104276.92231715 1325560.53 1172258.93145733 2666558.21424268 3588101.38655183 2717483.89260169 2629450.64597604 17272847.6057365 18147422.9340224 1766211.72283673 1656723.87602465 331037491.985025 361969077.603996 81319572.1267548 78724855.9637134 7066065.14391495 8193636.33679719
Glutathione (oxidized) 251564300.288971 305911640.97857 254640678.397055 346104551.721238 234185151.762313 231267111.802052 149961378.306301 215682074.497964 109189705.15575 185462100.742001 274615808.534422 173980795.450357 183434736.044149 184197477.734263 118993419.465075 192246324.314547 222140055.888022 221989717.369624 2705744.59049455 1504664.49625687 4744088.0724977 5531286.54579478 255730014.30059 232331829.238528
16-Hydroxyhexadecanoic acid 138261218.048748 128318983.370519 122093166.510043 141313690.998433 133716136.584791 130059817.487799 118753537.061624 121439379.772917 248247242.817782 298656085.975533 142090043.449242 155071018.356166 79845327.6071704 81244759.4645461 106456239.501888 92185113.6040758 65749943.5708544 63146962.697782 135387907.553649 161658313.45298 146676073.430976 156274335.554177 51040914.4852854 56683096.3299718
D-Gluconic acid 53805213.5459242 50395418.8238436 61501190.1239649 50647744.7836638 68892507.9053015 49190073.0841417 55399089.6423584 42798029.6717864 56137802.1802364 70772845.3376505 77106381.5601957 83523556.9043552 143459675.204381 139827048.779337 105777557.803886 122294657.459876 80746338.763177 89920961.6536268 144660064.374642 119532517.847926 283997681.401643 265006331.15949 112539479.188316 104144858.039702
Phosphoenolpyruvic acid 69174174.1806218 53793877.7357876 78272807.4627559 94204685.0219724 94642854.7568039 51021094.0185906 40350283.2635845 25434353.4779543 33790846.6950383 71759583.3794501 85714387.7368459 45620655.77 88928832.04 92619680.0845469 25884123.3147703 29921982.6282608 4598688.3303931 3851900.24105377 229797581.167328 276235829.4 10864221.6416517 14210778.471457 21514936.2476003 7684969.07
N6-Succinyl Adenosine 32045979.085875 34229584.4984754 31569632.4272778 34499737.7866528 34232725.5552655 33845686.5070661 56554630.1535415 53613061.6525012 72524142.9849664 74617300.5056213 54875960.4676134 54072067.4794811 93493898.4077649 79875445.0157164 174866623.289634 202958747.449259 97455815.7344289 94083862.9727288 62892573.6384969 66447393.4416665 112528068.465777 119034680.929898 139951270.024905 126698475.150566
2-[({4-[3,5-di(tert-butyl)-1H-pyrazol-1-yl]phenyl}imino)methyl]phenol 4275577.21403222 3989063.95497784 4173790.9444586 3910960.77021175 4339580.3362516 4138133.93608783 2766831.47586679 2848899.79886041 1621900.24264132 1606801.5327248 6878073.98629857 6691014.23353514 988858.872974567 863595.102304224 12051159.3712491 11683370.346672 977507.006127993 1043563.86614646 237950412.420333 235585489.632688 82236096.9739819 87621344.8682658 9052810.75409353 8009213.26562225
Corchorifatty acid F 5405260.2807644 5531375.11869089 4932997.55398668 5654376.01920492 5212091.35785401 5516917.17403259 5747253.29776581 5339550.35624716 3728730.92347787 3844260.94085189 6187586.39031831 6473870.97210504 5468695.96521759 4915738.46183674 23441462.3656491 22986216.0354023 2930532.77146926 3014907.47446974 211410354.348566 211558124.916578 59507606.2687001 62873850.2656448 20146259.2051479 20659797.8738498
Inositol 49322964.7002804 42096024.4477787 44951520.8861418 42071612.2979659 44567258.135543 39503454.9915661 52812792.4811126 50303555.595698 54602939.1051197 72588046.3256713 57098434.4050316 54638120.010632 72551153.4908862 77027623.8169502 55492529.665133 67738311.0388899 50177321.4142766 53697145.2077661 63883217.0358392 54162835.6307728 123081691.240995 179092214.920087 94549304.4379054 86988439.9439005
11(Z),14(Z)-Eicosadienoic Acid 39611373.8867044 52928566.3601263 40747707.5356958 33933401.7577699 38133442.5465011 40299342.265066 15264098.3546368 32812024.6840848 25759381.2535087 28691540.4211318 33155504.3153508 37693460.9727844 39142987.2347857 36980026.7549102 11173644.2652447 47747608.9103276 42326632.916878 45361319.6239986 59377189.5295036 91371884.9573696 161839941.418414 134891244.914449 49921611.8972417 42294658.5562257
8-Bromoguanosine 127984011.471296 87043988.1204687 103340500.374337 141755821.388528 144435306.757281 150784691.10593 141873002.126937 106350455.479889 95019564.0563043 109786660.681438 146848710.455082 124326152.238607 115725410.662192 102422724.450652 154086035.194517 53086972.4971812 76600140.4684374 100476356.950717 2339931.24363951 1411204.82884703 1085528.54409815 1368779.97785835 63431376.0634534 70262944.5348561
D-Mannose 6-phosphate 56301510.3783923 56715642.116565 56203919.845896 62123285.3674645 54125626.1566837 56663361.4633978 48371887.8717356 50479648.1555715 70519528.3577658 79174969.9998762 47486911.3440147 45558242.4069089 74243759.6111351 71360391.8944876 92552532.5073585 87570850.9205713 88920604.2077734 90544384.7630613 62871468.1555314 63884917.1779015 62316951.509552 75730561.8921788 145987742.330145 145799034.378893
D-(-)-Glutamine 154295625.114118 135650150.371098 137706794.953527 167336653.304077 150756537.618676 151862008.273996 152119486.335925 138050403.510718 114439953.941696 130258865.835609 131971992.9 124997943.404544 141287967.145549 137011703.654003 94213219.7304597 89452701.5251122 108128064.033637 103484276.777557 109026377.997144 108212220.97061 96273757.1991081 97648012.9438419 109506577.697756 115538423.175381
Dihydroxyacetone phosphate 45598073.0576645 49610086.8470191 43124478.3269709 42732604.4197308 45693424.1018864 41173942.3441297 101102390.987843 87623197.1721757 84699041.9600257 77578782.097356 47127540.7404341 53216054.7154726 61423153.4400321 56944022.3413198 60114244.4212567 58086051.0113636 131650863.605762 117553163.161192 134188398.457018 99902528.8238218 77771123.3793587 79751515.4563575 104154678.971336 92111133.8585653
2-Furoic acid 85684172.6034359 82822264.4579444 80895365.8230994 79072460.6925839 79058548.4531197 81720915.1086036 70817534.9274044 86052752.5302414 68864384.6333982 76592110.7538695 73755063.2544005 71720928.7199788 95432105.8963241 83935827.1152268 116295842.796757 128710018.996406 104490617.795445 103408934.030788 53685394.81 55212160.6713086 105480540.611099 95255047.6182906 98855699.1218912 99066317.3450921
Astilbin 234393.874230271 104935.565422302 99646.6607644895 100894.668767753 108637.614425186 97756.8485879877 91871.6891361652 90173.0435368676 104974.355920345 105856.780001514 140660.940144716 92607.6641354725 130039.903594197 114073.367527603 131255.301754622 128859.682363029 94069.8784166737 90711.5248175567 142186.995928371 139338.904602243 124595.456083835 134112.866231967 88176.3845482487 93547.9971182759
LPC 20:4 62913109.0442165 71854286.057303 56522954.3511054 60054081.2641364 64725727.2665796 73481792.0013652 16275809.2508699 38250456.3686307 27218324.513363 36059341.0832422 32234564.3395845 34659925.7433938 38599690.2934492 44872284.6963244 18866294.0995294 56931587.9669857 12993467.8532987 10223360.5271409 130059446.918941 145635772.639843 58483589.0845477 56829618.662443 75700026.3272895 69661045.8978867
1,3,7-Trimethyluric acid 80995209.8564796 70433129.9931923 81970469.6832753 81649634.8153135 82856300.8442965 68439230.777877 78868172.2314122 62235500.4175746 85194958.3158192 93282786.8270704 71983758.2566872 74166327.7954769 96730043.9151001 107045756.084819 132605751.141561 107158537.385835 87782580.8879677 98703486.2789599 76153026.3448328 72120203.5705904 116528168.676312 126818900.058017 108710998.414722 115559641.987674
Glycodeoxycholic Acid (hydrate) 65385288.2338245 55529892.4785921 61251658.0761199 54733418.2136687 59837263.7889281 59862541.2399216 52045733.3196163 53732146.7269165 75816991.4243516 74620319.4102664 61272225.7404968 60884966.7587258 68025683.9040615 60757894.22 80516174.1835092 85021337.8655083 109408434.58748 94069179.7008359 136149976.743224 142160590.707176 97732790.8891048 109690332.486122 51222187.0079545 53960457.526401
LPC 16:0 46993987.3732176 99065423.2703174 56244434.6618519 42280940.0342866 40397302.8385208 91305469.4867134 23193100.8154615 39221949.9365125 87235488.4419747 76984820.8415684 46705782.1405788 42005219.4898515 60902382.4038307 76511540.6410127 60679636.7182943 95245792.7397607 63487362.172673 57492414.6518518 52252602.8267235 98258225.0756634 119835445.503366 77346514.066609 123486395.965568 94274344.7741424
LPC 16:1 11470238.1764606 8366586.25998249 8868868.0126118 9621337.20155037 10911447.2614135 11887615.3591505 5378615.29998014 6889443.26588725 15330017.6212503 10816858.4799979 8781126.06821014 7734594.97472356 15968906.921389 13481196.5102373 8803890.29886062 17740165.0949462 9135523.56494243 8693167.92670105 44153440.486433 42812202.0962322 125315319.370899 136184732.596953 30929612.0260087 31711038.012766
O-Phosphorylethanolamine 119338809.901001 119412794.383702 108349768.230217 129831496.978089 130502828.350425 108771747.815636 104944056.787618 104411838.382485 97958191.5264521 112987909.90323 99606904.595607 91760479.9095561 92093530.9256471 54978777.9653715 85167860.3488679 92308495.8850458 91478271.1468853 96337263.3472599 63631723.9384085 54688725.360584 14064794.032329 16484924.3296529 84993765.1851429 85767555.4638485
LPC 18:2 55717422.7734882 61191043.5142721 49954735.0429874 50238785.3614948 54757984.1035286 63788658.6236542 23116991.7979882 47240034.3714704 25004212.379571 32817128.1763786 33298156.2283914 39036742.2988973 53350976.1171636 53859007.92 26943277.6802514 64126842.571604 27428632.2200606 24621531.0711463 91911383.3046966 108421437.280037 117902223.41498 116795231.236547 67819473.8852212 68740906.2493906
β-Estradiol 3,17-disulfate 69405583.8874664 43156512.4962951 60469971.4455693 78536998.7957985 68962870.3877812 71517357.9802056 66919902.5512419 60985161.1183623 32763719.9540591 39176769.2277769 89426202.3751328 89094610.8065843 96372489.022251 102625848.03324 62521157.7735749 65691087.8725334 45803531.3940944 47211200.4655057 1663895.75625114 1503526.38624696 1509153.17696034 1708338.5299168 44285895.4112468 42452683.3234088
(±)13-HODE 17773614.6866077 16580645.6507971 19066172.3484277 17389782.9586295 18568629.1850366 18624147.9847795 24858416.0888556 27079979.3477517 24186479.6477625 25236455.0190545 23000456.6880352 25955307.7544743 24740808.0104224 22254167.9667685 11425310.8610081 13410409.5538241 18900841.303182 16534388.7287569 75022132.0198212 109543538.117224 25513684.6158791 27557097.6354922 11918341.0896914 11701527.6249146
δ-Ribono-1,4-lactone 58717119.2301572 55620445.3222176 57567835.5494486 52427915.2527884 59837256.9847101 63660627.4333785 59584019.403215 50731254.5029548 57653401.0160064 61601732.106633 51821750.634461 57825686.9077165 62615151.6370254 63086141.62 75221480.5877233 73899346.1836109 64559390.7139655 55544799.2588559 59565013.8602873 61123457.779373 35701097.3655866 65091018.5763984 86540805.2148674 83213078.0827868
(±)11-HETE 59985669.4533847 55603123.7041615 74359626.4994188 48693257.388903 78053454.2443285 76319621.2819022 67608616.736347 70908019.55 86795862.8247634 89742517.4460848 58884996.2462982 63202415.3095043 86427373.2824852 64827556.3541301 45663046.3938458 44113788.8763603 74852688.177581 68825771.187273 60622418.6264598 50134216.3926513 58069546.5081185 60727541.9463851 48406082.7176258 54625800.6129238
PE (16:0/18:1) 68881606.6579124 61999870.6127487 55378036.8805809 14581616.0955332 21080615.837003 23667446.7403032 11425461.2324295 19876093.1498093 17387975.4584034 14387989.1803397 81116711.2200255 70279420.4701348 45970728.5397504 28682344.0710517 17829312.912663 38766773.4710861 67864031.0736456 44923099.728254 72232891.8602796 94348230.323744 77864931.2051428 7799605.57508154 8221476.86642263 25442804.4988289
N'-(2,5-dichlorophenyl)-2-(methylsulfanyl)nicotinohydrazide 99509422.4254689 65444571.7977463 72617315.5778055 66982611.3188933 51222527.0591268 68827031.2901431 73493915.6595881 62448521.2148352 44307381.1302295 45801934.6222032 76416722.5168176 73138981.5902032 42080618.3518824 54457746.8010155 52031074.809534 48195940.4125934 33174318.6557218 26923344.5879314 2342197.55774715 3043722.77303675 3172842.10056255 3131130.41426833 27374701.1037755 29490594.3739656
SM (d14:1/20:0) 74238555.3495519 72380411.2676579 26266411.3066127 41196645.0027042 41344605.1492978 38163846.9617077 24132709.6682975 43733860.1630105 41185559.8941975 30460830.9742625 83370257.0407184 70179644.3456638 48630136.8544593 20195870.114125 32418743.8953149 50292058.2703127 31282955.6689922 40340996.0384647 78438871.276811 68586439.8677169 15653710.3265123 19784057.0168222 49740502.7469645 24753697.5379107
3-(2-thienylmethyl)-2-thioxotetrahydro-4H-imidazol-4-one 24942811.0851014 20621709.1070407 26542944.0776912 27885306.744694 23219363.5605335 21534084.6338051 20931619.5553326 19160810.8953778 25406689.5972187 23844700.2877779 20329983.894931 19785460.1497951 40834019.4329453 45740185.3188345 53139713.7981786 27252954.2002411 28944993.8845674 17992005.9417801 38754664.5116554 44682477.7850243 23371941.1972229 83464001.0634221 36968906.2210036 46344261.7757235
15-keto Prostaglandin A1 2107786.16113771 1864586.11371117 1854640.06784927 1894980.80774232 2146629.44361742 1982931.09068793 1321250.59759599 1335568.50659805 3893442.31986044 4106088.65362863 6365951.02611605 5862662.26705617 2200537.85114931 2107723.57515959 2232465.39560005 2121005.59321306 1606948.63494133 1569494.21236412 14778243.7339586 15761374.6584049 77782517.9030441 75073616.5119188 3491967.05358295 3431348.19605056
3-Methoxyphenylacetic acid 62977140.9272853 64197747.9017735 65447003.6916742 60527868.5154957 66006047.3346059 65980897.6184459 66994911.4639453 66928475.4654013 44797858.0917229 42880148.997408 63032346.5155707 64100514.266257 7214768.80212294 6178578.63083846 7180735.0638048 6610968.46293277 15482942.7976143 15568920.5939134 4379639.75619015 4010660.72598789 14175266.4492643 14513127.4864948 4685782.06406294 4502721.64979747
PC (16:0/20:4) 40578354.4202026 29378055.5374131 36410322.2604574 37194903.2918001 56765453.2018143 46867121.1604593 39945932.8997586 63840881.9668957 33704929.8008004 22738104.5129974 35810416.4769768 27870753.6152237 34374810.3682044 32085734.1272632 35277652.8355998 42785838.6547501 19705256.7089366 35402160.0276194 63267841.2900923 59327601.4163658 23572732.0254839 17436361.9818353 14774560.8118844 9896657.14813326
LPC 18:1 22476541.9410275 35784675.3800633 21374123.548018 15440288.1147139 18566482.153996 35422002.2674468 7817896.62982539 15372323.8776871 22989995.954589 23384409.6025499 15488052.1287924 14254148.9218791 22245270.5337313 26385525.0009191 16363726.5764038 32828099.5839274 14864226.1721512 17271659.9704496 31816876.6147475 58293210.2959304 71870180.0216982 39772828.0026466 45770494.9598311 40071644.094393
Inosine-5'-monophosphate (IMP) 12402507.6541145 10572665.2707903 12092295.9736637 17852796.1013701 11752959.1641821 12603283.9100904 12929814.966641 12496383.0252403 9983046.94267565 14606810.450018 11932904.3342089 13193366.2318553 20056873.0125678 20392992.5825185 17475893.4776101 17940045.6679409 7888145.21799909 15008873.3419099 75321322.7386802 69192797.3811349 16023592.4625281 17282377.8728341 17988353.8507669 17853407.4228611
4-Methyl-2-Oxopentanoic Acid 49929279.6270384 50020287.0498795 50025637.5716624 46719693.6836109 52380461.201399 52076978.4216222 46689607.2313361 40441945.0661964 34834042.5937972 37717488.4368793 41335033.8170328 46037508.1529221 68134862.6417467 60210276.9774341 29273611.062133 33636629.7687048 4772328.40781437 4111228.47275782 72180975.260602 72061658.5841795 57052041.56 50830690.1860358 14609497.4084701 13841831.574616
o-Veratraldehyde 58284332.2602434 59835716.5673754 60777821.8152661 56207756.7793123 61342888.5272299 61427427.4257569 62082790.246503 61788443.2580227 41652527.6780377 39636727.8748138 58038034.6273278 59486886.6878241 6673087.89277803 5677466.8542842 6612214.14927943 6118012.91531678 14367096.3011914 14461357.710431 3942536.29838354 3718603.18936826 13055099.5666851 13394712.6992173 4320089.8549107 4167261.1533343
3-Phosphoglyceric acid 40723598.796954 46013513.167611 23472985.9827215 37115567.959715 36381441.6983152 44252247.4058421 24622111.0681493 16601323.1418952 33331975.7230829 26516021.3610505 44954560.68 50440337.8026569 64297810.3096955 60976089.6235273 23268444.8103573 18991847.7706693 29540445.0209152 10635530.3487327 70988614.1355803 72616701.9214032 24645077.3257362 26039949.0485472 32325277.3081014 26240852.7707606
(±)10(11)-EpDPA 17574674.7168782 18430012.7743994 16377808.3065921 19117441.2465914 17443732.1138364 17301950.7555153 31620060.5276552 28536028.7330563 20902882.3652263 21904106.07 18846462.9676035 18079734.406741 65666899.9772867 55043602.0820479 13043745.1927325 14169417.081335 16797717.2545133 15932269.3895365 23986832.6629306 26220480.6106449 3524685.93542993 3844881.88683392 40365128.5844131 35733275.0029953
Asp-Phe methyl ester 23332054.2000388 22076963.593413 23801068.1341921 23920358.1506813 24891094.6175948 23581948.2501011 16173047.3334916 15615080.2699472 48936947.6749902 49316325.6903844 21369014.8728478 23456590.0916451 29489770.8585368 27320983.784074 30235362.5897833 31732438.4412447 52416837.2424141 48469395.8622826 66637979.5998264 68512373.0831711 42566715.9809782 45211146.0899325 52075901.0377486 57398374.7358237
Phosphocreatine 11657414.128418 9948226.69610756 12306075.848142 12918551.055438 11700965.7804064 10644619.2384406 12431480.7559829 10967878.6387389 7915183.04736106 9208226.78244863 18422223.619642 9615736.25800281 61713550.3532304 19218485.7028956 14106521.9046151 20994770.0544886 12349360.5767978 11017044.1358583 11747569.2248983 16418977.1979453 8980604.96465775 16068838.6823916 9990856.53141313 9227168.01823327
N-Glycolylneuraminic acid 29622556.1576538 19282161.024921 20938133.4737093 21501080.7462774 22819055.3714311 20874303.6312879 29700087.5767527 26548401.4630819 41655004.3139153 40473361.6611493 53089956.3922053 44109126.4405683 58357110.636268 54846184.8322887 57100940.6206332 50761373.0078752 38013328.4623533 39323557.0598105 16166890.941483 20164663.3387137 49062326.2819104 28719894.8138825 46961873.6199549 43463157.3780493
cis-Aconitic acid 33698792.8503768 18730126.3555423 44052456.7646202 30544371.9475199 34409166.0723635 35616024.9560982 13713934.6277375 23245513.2219551 25985723.4777313 28748111.7627446 34687156.2236967 34902550.446076 36117907.1512522 17332531.9905775 16178312.0462586 22879762.0029993 25143953.1524429 15324280.1257403 27945707.0133569 59162801.9102309 15479651.481896 30900692.4709595 29938477.6612906 30104337.4897437
Fumaric acid 30192975.7324874 27860841.7405057 26935876.803679 29206341.9561787 27063670.518596 28666493.1113314 30939019.0271692 27807813.4155422 28211760.9989358 27496668.0986887 28353258.7446964 30741698.8258386 35052920.9250649 45032072.9489275 39028019.1491567 43550502.1421144 35506031.5203143 33965457.1959168 25753659.5592875 25748359.3885883 33880080.4400286 22163265.5087409 49247897.5206758 51643915.4946225
4-Hydroxytamoxifen 751524.535807818 708401.389065182 676764.107598342 731206.885069142 839207.955391844 773677.421336823 1023482.19380091 1054225.91997132 386707.441733296 450144.576721399 1297933.83109088 1248291.6692618 230431.435342821 334823.700910365 4417414.28387554 4191833.34299252 428522.818586956 351136.21462945 56508251.2030349 54811662.0394847 19362037.5574634 20291605.5199094 3222506.7750731 3188691.06498792
Xanthosine 13712968.1500922 12504780.2215412 9107247.31322057 13145782.3001673 13764745.9373336 13598490.7815307 13967375.318409 14294371.0018945 18686093.049498 18184503.0495874 18371854.1063085 18333037.8083419 30943539.7625282 21128388.687962 18413540.484464 17116776.8960004 21520095.0931378 19132860.167038 47018427.24 34518115.9742144 31443473.2319292 32695343.1719659 48945748.0957173 49071783.1930202
MGDG (2:0/22:0) 17620402.8401902 15282656.124107 13660254.6169892 15236834.2472586 15048433.5535394 17337226.6749218 17348824.5228884 20205832.104649 8422239.1752077 8610347.29485834 12747280.836744 12398848.8161647 50917922.5009837 45089162.6894433 10032907.3468469 12502208.2004833 13851221.0010138 11910549.2355811 12134919.4080659 11541622.6957356 203948.892804276 325014.732105684 48878846.731524 46539730.2581815
PE (16:0/20:4) 24645319.285084 22025570.408963 11806681.867978 14948636.5839238 13248026.0603893 8808597.38362738 6929753.09205757 11691918.0525957 12247579.4963557 11024257.797827 29195903.6880806 21374534.5018316 13488005.7613088 6394384.76248507 16449843.2856231 19506522.2378804 13050804.8609747 14732452.5603391 39239985.8715853 53375772.5206799 3974433.44677668 7792485.05766643 16043414.9441904 8445052.2233502
Flavin mononucleotide (FMN) 21140844.8970913 18124982.0561667 27143847.1910736 26399969.3120791 29192964.5485682 29242719.3438265 23423756.6000137 23566416.9773687 20398739.6320398 20175527.7011689 16385061.8792233 25759453.204347 45988960.1381031 44589310.936672 46981892.489661 39805967.2537103 14459447.9651773 14977264.027082 17188150.3681188 17208789.6251862 14939612.1260525 25391560.7451591 27073824.0528758 22304683.3870737
2-(1-benzothiophen-3-ylmethylene)-3,4-dihydronaphthalen-1(2H)-one 2318955.60268597 1789439.82473719 1864758.7081586 1918141.44970346 2118845.30037636 1724826.64664557 732930.911578379 721295.145919551 623905.993290732 676737.060179346 814278.306140339 699956.335611145 719425.598171448 471784.386230371 599657.998268461 546932.875466267 466472.834362756 426737.574945428 600975.787045886 542363.753169899 450910.68274082 390574.594220088 456685.97707885 461768.394243927
trans-10-Heptadecenoic Acid 8075735.34648436 7872745.23804535 7639653.74160967 7615239.05612234 7860896.0621244 8189809.79642825 6190019.7482388 7917620.05696006 8792964.4294328 11322856.5969663 9161855.5585725 11662355.9444028 14059461.0396081 12744715.8033391 6351264.41877845 8193654.01823509 8775414.21485278 8369287.12812778 50560755.7588657 51375670.8814882 15386346.9894438 15401333.1304548 14222320.2594694 14263716.4462749
LPS 18:2 16080502.3334202 9525104.73588959 7550383.10226725 9855346.49433596 7393639.5357866 9660076.02270434 10752049.7698302 9744700.92476238 10682130.9645563 6767953.91451265 9111679.4754969 7414370.27246756 4280695.051 7543338.1197973 5309762.85699013 4339210.07855892 5313163.3712703 4725881.96935593 2377687.4015559 15773535.0397919 19853296.3369149 45652011.2216935 45350033.0054455 6244413.77259974
Guanosine 5'-diphosphate (GDP) 44520347.6765893 41635989.7723098 40424065.5748173 37034954.7984947 40111347.8138833 34473052.7 44339850.1239851 37589220.0529693 17852591.2679779 21234847.370493 37910103.5527479 44217654.8560548 29192914.8686199 25539554.5358355 17741570.0114126 26524193.5319077 17930557.7330604 16373170.4793023 1504124.04619114 1303342.54336469 1368944.24542149 1480885.40705126 7829448.86141376 8829811.37668556
LPE 2:0 17619850.3065147 16649974.4013049 17611803.7776019 13834735.4191156 17800551.7333784 18125366.3940096 20044875.1974949 18344509.3899714 24525680.4632613 24864187.8655698 20060650.8254261 21319161.6094909 22960959.0176898 21288799.3882779 20717888.7794495 22060035.9388457 20719624.6904589 24778585.5084832 17585033.8937398 18623987.9287959 44489902.0231893 44389610.6707923 16772568.3208601 16431728.5055061
D-Glucarate 22261396.5719539 20572473.1256754 24084673.4554825 23543453.9117803 24896019.3940047 22727992.3089941 18529216.2815566 16418445.3542143 16653738.1365271 16219937.8997785 30948325.0598989 33701850.326793 26028556.2954177 25671354.8263458 36311441.7837246 33295369.8025635 20770737.8007004 20869586.3545732 28661785.2740139 36546522.6773004 32340029.0975649 39643178.3519306 27057965.8286496 27721892.8268743
L-Cysteinesulfinic acid 1643736.65210478 1581797.59081445 1878499.83077716 1819937.94102606 1862559.71783156 1523018.81628026 1488604.81308896 1382936.04746965 4135070.37239196 3074838.51292242 1764218.97976803 1467463.39262046 3017182.92042419 1737461.13479555 2920941.77423507 1609673.53208787 4775345.07573575 5094122.478 1660398.8100371 2868432.86417551 41950845.5138686 41012540.3119452 2920261.57746911 3493910.79648186
LPS 18:1 12843059.467572 28200990.9334875 28445662.5784531 26516027.3390729 26727082.2549025 24576768.8063713 23601190.1314904 12534785.9058711 20044656.3888622 20889373.6217561 14297171.1537975 15419465.3720059 15388204.0765903 18543501.8431434 14641338.4818517 8180387.58350365 13227003.8091892 12823288.1234456 11642100.0391832 27792084.9459914 33690104.3419329 43030556.1169134 35920106.5926796 24716605.5856485
Stearic acid 7080708.45280295 10616588.1157686 8239102.25768943 6816054.12717217 7919942.83451023 11286127.0582912 9590580.18120616 10696339.4899563 18799949.0832382 17121844.1424083 9045796.11172649 7125536.75423416 12338866.7112134 15749751.1240889 19089682.274446 18191951.2895545 33107856.2461928 33997047.6101208 10159487.2332993 28046735.0130118 9444905.02150471 6971039.06329926 14817442.7013634 11783290.3447695
3-Coumaric acid 14019992.7157276 12470376.7026342 14323646.1110277 15129656.0257653 15961338.7379412 14605012.9039383 35343524.2596622 33755839.194397 25600133.6585425 25799948.8528159 12758443.8832864 12795655.8544023 2602108.50562843 2745486.08907043 1181668.88440464 1025208.79827223 4364078.44805726 4255338.7533814 612025.396493922 670886.781652055 6254881.75232285 6848368.12631253 981013.679421468 952050.417690764
Glycochenodeoxycholic Acid (sodium salt) 33441538.0095364 33938759.1888612 32459164.8487773 34718331.9050593 34656414.9353963 34289605.9583795 12332274.9282088 14234774.4749856 23593061.8031129 27004114.2689662 23145538.820282 25714491.1848642 13068084.2258057 15876066.4952758 26070658.6885509 27546295.8757724 33418042.9731128 27379061.5022418 37855030.2812611 36692420.2370215 35665855.449805 33961352.0881354 15188517.7360458 11323874.2418777
(±)9-HpODE 11966706.703304 13589531.0739948 15653997.6309755 16854970.6730394 16011680.6534812 15415957.2325359 16027007.7971357 15919804.120685 16765641.3928757 19373496.0857126 12720255.0944457 13262596.5367301 10142653.5711449 11725953.1707064 4642165.60755391 6046161.84181186 7179097.15018677 6823286.9629653 20989051.5061631 20680619.1419091 7519511.80222893 7328105.52959238 5352788.02911475 5797891.84799148
ethyl 3-cyano-2-hydroxy-6-phenylisonicotinate 39168968.5033342 28703687.8639708 30346982.2315995 31273909.898909 31346656.483235 27745557.346222 32515298.6646323 32821592.7367961 31600358.5961071 24849913.4344542 23290347.9440381 20934261.959927 26336709.0662341 12829281.8844794 25767317.3731113 21194801.1380414 24382011.467183 21883535.75 4280451.67350801 5258695.25676861 4865074.7971822 5781893.54107347 14764077.840603 14789287.1505551
(2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid 3328987.33450212 1576251.14228618 3011923.9111821 2424789.07765038 1892121.78441084 3082209.39107166 9614347.84530756 5886809.25141721 7734474.00138062 8607316.33561388 12658287.5563936 7161635.0740042 15566501.8589131 12395286.7538203 4959992.72616216 4792523.9877916 14252031.672179 16856305.7092178 8215094.25051111 10499300.8802027 27457112.0871343 38468485.1264395 10817916.1560273 9526732.63663176
3-amino-1H-pyrazolo[4,3-c]pyridine-4,6-diol 22134214.0608471 18382148.4958941 35183370.5318942 36302212.7730411 19895171.74 32557878.1938624 31902099.7353069 22270545.6328339 29948519.1169045 18472051.8682879 28944280.3899739 22191472.9345548 29971392.7200173 21086963.8284271 27888926.506909 20783393.6103026 30248181.6049236 31362925.9845342 24542056.8456073 25998438.83 24478480.27 28177492.108945 24654327.4498877 24559643.1494572
Homovanillic acid 14344073.7844473 12105603.8839183 13315624.1230968 13770031.4077993 14351196.0969045 15334573.4222409 34503637.369396 32059066.425859 24760585.604997 26889115.4638127 11832030.8122589 11729291.8876623 3755484.23961763 4989145.31350834 2545355.78384453 1696680.58835974 4360231.6434641 5188343.06685655 2336337.80563893 1765127.30773858 6339990.54116202 7176606.17547999 1633041.29868724 1982515.08321435
(±)12(13)-DiHOME 32341304.2795641 11659710.2718267 12166472.1078207 12500339.5163509 13313459.5595949 11814074.8228844 15462032.4292676 14729220.0532141 14561624.0338758 15095183.5659376 13614155.4837291 13045712.6335955 14642377.9200066 14186547.6312314 10576264.2334884 10743473.5953331 14368799.9821933 13792122.7302521 31870791.8080984 24793567.087607 10073224.0219395 14547073.1566457 13664595.0988514 13008870.6036411
Dodecanedioic acid 9192182.29190474 8489914.94877706 7662865.23728347 8375987.51488461 9012528.89485112 9211997.12409551 12557362.8832676 10174319.5325843 15955113.3578622 15595556.1644446 10607002.2465189 10225773.7449723 9694871.89790322 8491895.20487305 18374421.4497342 26176652.4290015 12831578.5296042 7533496.93221593 18336687.2393793 15544230.3311432 21878868.188747 15696228.1640396 9357333.58315207 7121991.09630274
Xanthohumol 20548243.8410621 20868664.4573847 19464200.2326939 19766792.8814308 22980640.9040648 18920216.1661577 19275989.9487961 18533689.7615902 23029072.6363896 21947856.4152447 20912738.2519476 21016864.6572838 22504819.5769551 22059877.6481383 17813427.5957379 16183852.4537031 20313095.256677 20546677.150148 28931638.4962117 9824272.66660147 8293117.71650003 30652390.4658911 22185656.3029092 20696089.9218018
FAHFA (20:5/3:0) 665474.70965732 778582.18464731 807849.04020028 878150.632742727 883091.365766517 782507.738824137 397813.168762825 242891.805613381 310463.786443904 244409.390212009 833943.98382505 854564.26356372 103032.14168466 97138.7977891153 1103654.58418113 1027535.66409702 115403.792908047 107828.973022225 28457892.2860352 28223510.0784497 9843792.59042601 9858142.1393033 1193879.20551209 1191785.73890036
Erythronolactone 4918428.15863241 5233087.39949309 6098409.27433228 5811636.26232108 5594260.14699408 5759607.58203534 5587825.9189618 5585940.98306822 3829976.33510241 4030581.02127374 10281160.4514888 9588242.99804715 2970102.31379013 3061706.29965904 15729786.3687008 4922381.48448175 2645838.66347772 2182521.35170121 3013601.74779357 2793321.357 26598652.3945613 25675828.5370118 2358748.6848096 2192918.6595884
gamma-Glutamylmethionine 10436903.031959 9328051.42765442 11308855.1646466 15286123.0971191 17961765.6138685 18085989.2320408 1612042.67267888 1663764.69257468 1835283.34217773 2040039.04986147 26298821.6800504 27339085.1142162 1453164.44188687 1411441.87196438 1891973.08305668 2810330.99310384 1210487.9933786 1774846.53169892 2442246.25757873 1532740.87345081 24169215.7003525 25778728.1287157 5239879.81196742 6017541.04778524
PC (16:0/18:2) 24342682.2320651 18992874.7534689 14977405.910141 21055298.1146203 19857632.4087364 16778044.9145954 13702252.0054574 13951463.8798921 15902150.7183512 17526742.6515339 19266756.889958 17455483.7730647 11161072.4442359 10325955.1398086 17423379.9525299 20778055.345121 10680765.0768839 13602854.2938162 27664203.1189392 17841036.77 13922465.7908936 17476223.553193 23608092.6546066 20716428.7321823
mesaconic acid 14890777.730382 14881464.829642 13692798.6150798 27909670.6267784 15078171.760001 16011939.1193523 16222318.8925201 12726833.7410377 12528425.6726956 14604201.8814232 14648451.608734 14268883.7455179 16090533.6580201 15551833.0010795 17361249.8643654 17344414.4833384 16516657.586018 14669177.7270328 14541224.787655 15456118.6558621 13654862.331228 17487506.7331995 20845089.5943139 18229591.6503971
10-Undecenoic acid 11753739.9724658 13675571.882075 12133328.1471875 12449530.5935526 13183854.3373425 13835821.1494402 13302880.7591939 12335445.9038558 21663099.5527773 22752829.4610915 12392481.5754206 13035809.9973712 13866733.4265905 12905108.5500689 20282639.5172769 20897550.6414113 9783546.44896152 9144514.7844302 13602668.4084094 13399442.0039754 14540623.8472689 16209699.6838066 6054354.42555499 5126359.40227868
LPI 20:4 11999506.8391801 7288337.44490958 13873039.0263354 10966275.2134062 15268215.9701108 20073176.430579 18583276.4765868 17169690.3816172 11982093.5105377 8248300.28608139 18760858.74 11497822.7189713 7338898.00922445 6603314.26818265 22226860.2434058 19024529.5401265 8436844.41481547 10263490.6632898 7025805.26786914 5000858.32237409 16539298.2955679 20024764.6672449 5252450.77565887 4833162.41675579
3-[(methoxycarbonyl)amino]-2,2,3-trimethylbutanoic acid 3299762.54079922 3226691.80310977 3448673.41241534 2978335.47768884 3511807.09457402 3474185.91748539 5326267.26768201 5388402.96302375 4667620.11216304 4597902.99901719 6245482.9344655 6002025.19354703 12072245.4170455 10992294.189953 8897123.24244765 8489537.31888622 4826930.24678566 4485259.51686777 7828510.259 7961661.07746744 20570893.4590904 23086803.7756838 13432522.8609177 13809490.4044304
S-Adenosylhomocysteine 5225090.14566546 5410394.32566065 6230185.86683195 7669593.75197917 8192554.157 5465364.05171144 5134637.01897108 5911775.84451542 4893147.03580007 6377245.97580243 7385072.60645203 7774884.44778258 4398714.01152811 5926517.98688694 4443999.51610633 8103791.57854718 2563387.87483249 2212888.32694469 9370505.11457781 8493966.06685191 16098990.1949446 22864782.0939279 3203249.34977669 2649350.88626417
Docosatrienoic Acid 5081898.71001431 11261993.6926115 8012959.70707187 3926497.75075041 5809884.33547614 15978742.6669709 2795610.80820411 5627213.84705312 8327712.48232376 7882398.85233426 7706073.75212646 6120662.20060222 8389233.26851434 9642235.53310351 4913268.67685432 13595387.8601447 16593376.9267108 18589606.2765415 7777070.84387013 11871900.0366639 4707602.98730985 2180446.73527007 12267572.5352674 7627406.5650935
P-Toluenesulfonic acid 3034674.99755276 2594546.96730049 3129702.78453099 2897030.8298518 3220510.18718981 3557347.86840254 20513900.5461609 17425018.2896891 3138586.07122065 3388522.85146609 9222522.99496078 8531720.44391344 2888781.51904829 2686872.93648792 2117978.91157997 2516628.89253767 2114645.25999674 2394552.73502319 8002045.44276625 8464183.943 2606720.24853943 2261085.26742133 2693682.28729994 3027300.92635674
2-Hydroxymyristic acid 11414969.2194585 2396130.51468364 10137606.8254897 11247431.5134421 11054954.1168291 10802929.9946698 9953487.06303054 10166708.3731288 19410822.9205739 21266984.9463498 14426292.6303509 15013119.8705976 7299691.93252565 5898084.90285189 6748315.55909493 7792673.56638823 6875430.95733023 5903793.87523537 20981999.2140398 19687896.0518397 17335392.2150849 18024966.8353831 8492143.50673196 8036108.6489565
Kynurenine 1832508.10755076 1527388.40099001 2019605.30288181 2071401.5634364 2293264.53148609 1688143.45247734 3707331.60805506 3699759.67244349 3616023.29505497 3514290.4580436 4545764.70672367 4817947.2469963 7963838.68267252 9370015.58161737 2453691.29329738 2332038.3071942 6551141.57757008 6542514.57863504 8641045.3899502 8837986.62424058 16978524.8435361 20944722.1861914 7297903.94089647 9354928.23744825
4-Methylphenol 15220892.6521362 13504421.8232243 20734053.896238 8465454.50146084 17212398.9443788 17598919.0636599 13234158.2123459 13254471.5800481 13111129.6986579 19594761.5653161 10643001.6720362 16849738.6262455 8228992.4262276 8124950.40197306 10475664.2414745 12250677.9727571 9062055.28172521 8463797.44175771 5279182.35088326 4275430.71141859 8766194.47048101 8703461.15694907 6525328.51113186 7381162.74122352
Suberic acid 14387637.8125427 14347581.7142363 13739847.6082278 14543311.690964 14361438.2421166 14867804.5693783 15228057.0713273 14119793.965564 17058723.2631779 18801113.3817141 15239090.9806042 14853750.7111318 16950715.0585551 16782840.9482438 14722180.4866891 13080817.4593078 13430980.61 13336372.2574858 14400524.9050627 13450182.588502 11460309.0969554 11232284.9942305 13538757.7035597 13719655.8559849
Stachyose 412892.219622597 388134.987677089 356590.845808543 339666.576159697 273074.189414044 417782.137306473 353821.151683236 225392.533218879 319577.906261792 310706.890703871 317061.261020297 286056.937192941 346739.938914023 201434.922037402 269810.761352249 247589.387823419 327231.978642751 237422.195033816 223725.692596851 251919.16574072 18279126.7864555 19671970.6425912 548649.940269783 448257.09876214
2-(1H-indol-3-yl)acetic acid 3906750.12508926 3486285.68450856 3685033.18022743 3771436.83449666 3921417.08719688 3863459.50723237 10987293.1851881 10410161.3051768 9277794.10358437 9280713.56918666 15040136.5919615 15276913.053288 12995723.5467922 11236284.0055925 6050059.51134963 6552307.2126663 16231723.0549392 15595402.3850266 3142432.17663405 3261601.76604015 18704391.987378 17530027.0638001 10018990.1023212 9253089.43133326
Hydroquinone 9659452.92394752 9702537.42130476 9008874.33337179 8208116.34871513 9650676.72702327 9638544.77366132 11825145.2002665 11919883.1821087 11359992.3731656 12316070.8042413 11511113.2532834 11162025.296945 7767449.94365827 7330686.97190489 16043720.5436366 16179269.584706 8189926.21303258 7598962.30571197 7782578.44639106 7790591.3945229 7479922.51980936 7852023.07626717 7073837.58983974 6931569.31825373
PE (16:1e/22:6) 10657477.3584929 9387651.80781021 12485239.0815851 13344156.1312872 12854967.2681067 11291224.0190027 11425084.7701808 12182979.569847 14758143.0968777 16025188.6687722 11219569.843536 10277381.8185037 11931149.1640426 10029321.1472517 12009106.080519 15871355.2869637 3868663.51220306 4013524.43624464 15584399.0018207 15010072.9117875 1239390.49459688 1533481.28373186 1277355.62560729 1169675.48942832
13,14-Dihydro-15-keto Prostaglandin J2 823472.477995512 619912.933570309 807006.193026597 872097.581567209 867785.805607046 745886.058072372 501123.221307989 526484.322232833 1594513.92210328 1749496.54676054 2765712.49349002 2659832.83358367 904560.933640714 858828.191342725 797670.798294227 778273.796293475 628697.298223928 593309.424131102 4869426.45630892 4972583.94156284 18245627.927903 14283837.9653735 1365289.99482348 1403678.84771248
Myristic Acid 1598014.84084524 1477769.1578455 1506148.19040306 1504510.9080683 1491137.37515181 1590514.75315229 1129927.18287419 1294524.21291263 1211854.31632345 1355264.54780718 1534628.39233722 1581608.12118891 915565.122326155 861396.596268627 1312652.57651899 1428372.63941199 1747829.73658609 1516439.22773403 16904657.9993665 17670203.9414025 7750791.42308797 7969705.94514623 1725494.0597352 1889836.72841548
PI (24:1/20:4) 12690855.3078726 9628263.36523661 11426712.0478742 13918041.5211483 14230650.596482 11450135.1927031 8716200.99685876 10306140.2988366 11711420.3954277 12115360.6730694 11067813.597947 12793813.2284062 9960145.50085836 14603929.5015764 9320320.50979952 11734972.5769576 12144801.2387367 9802820.7058777 13124935.0618049 13668679.0241671 10050204.5169107 9277135.37021518 13364057.1546788 10197293.38
PE (18:1/20:4) 11560575.0634765 10511419.3438439 5238710.59473834 5871801.80437785 6516835.80764222 5535531.04683399 4371727.74299064 5086529.36747308 5384713.06114554 5803794.49537582 10380835.026204 9494646.21004988 4503488.5439319 2720073.13223765 6968533.61080218 12155076.5545702 9102635.63859064 7300090.88604093 16193202.8259977 17047229.2503371 2382204.22153827 2692264.95861141 3455000.17316103 2063624.1037867
FAHFA (18:1/20:3) 9333210.72415976 10258204.9087506 7198062.0194756 8405573.60216301 8812078.19989081 9625578.28702197 7521570.09159392 10059350.6628275 8779376.5412397 9552913.88620803 8222796.11266239 8907961.16502056 7012584.7364404 6432827.96845594 3739395.48343513 6113426.33947047 6937783.1238555 6290952.53326393 17117216.6145516 16295495.3029663 10493775.7193328 9741138.42580768 8035361.12615929 7266112.13801743
Glutaric acid 5634454.03372844 5553278.01280131 5479474.89355971 6278323.63245144 5846235.51231437 5853833.84653181 10662170.9288599 10866566.6403621 6442381.06285425 6140231.0824466 7570274.39972947 7013097.42256176 8478180.84997007 8097592.08453736 8772380.14272765 9517331.67082106 9020768.62466633 8247511.75234719 16152882.8326765 16710628.4484774 10569594.7259162 11373200.1323744 5997593.1484757 6596467.90032345
Citrulline 6407890.31388578 5877390.53823424 5810234.22232688 5560743.81027422 6215137.12628915 5702453.50304315 11112911.1948482 11524689.5660253 8177052.87826022 8489901.92036778 7783645.12315302 8121218.18546676 13574448.3828767 14069281.4607197 13045621.5474124 12933573.5223199 8025620.21505999 7143412.42448586 6927398.99525379 6833961.07291232 6510531.20726832 7079896.76671927 7172178.80123227 7264140.59471437
LPS 20:4 2650286.43960329 4805816.17197169 7591166.95696996 5175287.53761522 6645356.80508456 7213578.32477347 7109126.60955307 3620816.16457072 5889794.54453767 4783945.73285222 3080427.99632762 4367245.33441339 4355579.56800928 5223314.98791442 4785826.37021624 1949500.83005688 3560303.29151197 2975366.46936266 3643789.30085072 6389592.97547583 7828755.69280178 16581377.9967705 14902162.3480793 4982802.15276918
Methionine 6160125.35415587 7169901.9456745 6687988.20971611 6320661.8830913 6732885.34288958 5542341.57736649 5941520.96423474 4962599.05051115 5164652.28936056 6176299.64618537 6544014.79256814 5783084.61459944 6138607.42735945 6453972.29424919 7625002.66496726 7157410.2837669 6849171.95763865 6627039.47857074 9627778.34608657 8985473.91457223 9506725.4139868 15920129.8321343 7966797.26786941 7522191.42239524
Glucoiberin 10216536.7478443 7658448.27756782 9677147.15372061 9386018.92643512 10728518.0818239 8980048.11013904 6746946.13583136 6031768.64562189 13735115.2792311 12068546.3136033 7356229.95602864 6231148.46650972 8109829.40432419 6239535.95706392 9094896.8029667 9150598.48428804 8963136.2180984 12154054.2963636 6527058.84189758 7008391.34796691 2052706.43368063 946122.608872318 12485527.4509829 13489384.8208464
3,4,5-trimethoxybenzene-1-carbohydrazide 7391409.55839676 6319271.87365259 5801896.17270873 7001832.62013344 6875945.89715053 6665795.33291653 8037212.22728336 7787693.6260533 7996851.88145016 8288675.50744938 5456736.24095168 5787164.187 9934733.26599995 8826529.77428106 8291529.37764302 9350179.82185641 12580628.3592411 11897802.3909105 10774644.8182192 11311548.0064454 8710203.09751258 8204238.30855491 9729327.3798914 9039387.84254541
Adenosine diphosphate ribose 875554.705373318 4362409.31386092 4403810.02019576 426603.351711045 4673048.16038792 4839890.27083017 4298840.72422158 4600223.43871376 5076128.31811073 5690357.59819748 4597113.72873018 4175493.19398876 7256082.51380803 6368879.29700093 7528791.95027598 7425241.19815855 7774978.98044291 6676931.521 7509106.69530474 8189175.50810537 13704538.1438601 15010037.2663848 7686222.66715856 8169962.36243517
5(S),15(S)-DiHETE 9557550.80448056 8338449.82510517 3064038.58727049 3498696.51732101 8850133.48811199 7208931.58006989 6315588.79567688 11205734.4850142 11919982.2585216 10320938.4010851 7274038.17734499 11172803.4242997 9406990.17552555 9312840.67029125 6791936.42693703 7556262.1458003 12535905.5897426 9249009.08982752 8303825.26717186 11428387.6187733 8868107.35471287 6816869.59995176 6677748.02445341 8732213.90003891
4'-Hydroxydiclofenac 14479657.501156 14788802.384961 12724008.5906914 15618303.264055 2699711.61138065 4048651.69330364 4929165.59248966 4525208.71250055 3699487.56365997 14251920.2791134 4256214.20507524 4767796.72095511 8546216.68665412 4838601.47325552 4611571.30394451 5298212.49126312 5246959.20105979 3374773.83805198 6469634.68950334 5806511.30997286 2089601.42019821 14031496.7448613 5267095.94141988 5726149.87429187
4-Hydroxybenzylalcohol 320723.609107044 329735.87777683 389816.393902903 290313.999161924 397819.663464695 314834.118962793 357684.072603344 306022.773024765 770575.60829595 639291.045498383 3341087.09421846 3200316.88313516 414051.283647671 272378.76976362 1056907.37021738 1263302.34284152 426736.989587333 409405.329969778 11898855.8975868 11711309.1306086 13193542.8126691 14542032.1564451 1133153.78101275 1086330.84040122
PG (10:0/18:2) 13331651.8385087 10780418.927304 11673010.3610968 12093466.8778875 13267141.2459463 12721710.3642284 9842229.64213452 11001044.8149338 9944914.038 11043583.5292595 10861656.2451928 11972379.6229089 9553055.77896257 9578109.84516919 7777471.23369754 9171268.63593163 7111510.30227739 6143586.54568209 14214916.4321823 14221304.364245 11279218.3156755 11527998.4330267 6743228.87572485 7499834.42918827
Calcium D-Panthotenate 13099699.1077168 11930035.6192264 13604554.4065515 14621597.370514 13338930.2474662 13812888.2688932 10749587.5736583 10168364.0077426 8097440.46614946 9359394.63779037 12549914.9241641 5814290.98102124 10321536.7270765 6183395.91425558 11423858.1847261 6119184.36833444 9279227.90988307 7810192.84938995 5503729.22679547 4395818.85280368 1551811.28624376 1620472.5666159 4516788.50186577 4737871.57087509
UDP-N-acetylglucosamine 113536.09572689 30354.9121039411 115645.204966731 84461.9933747575 56631.5143386256 51874.8017696518 37648.4756884516 55411.3022234577 56835.3991344165 55652.5916308734 87997.8775707527 80019.6063169164 66271.0608896694 76820.6127043256 84592.1760251955 73773.6345854495 38726.6682762911 67348.573001559 95951.3314113206 114055.735196558 13504335.1604118 8343291.23361285 823566.669567376 215004.758876424
LPC 20:3 7515446.26993034 10259883.6828934 6800555.35370414 6083478.39494934 6815138.19317351 10253428.0648621 2003651.72664416 5994679.20191808 4359925.73834535 4747012.20650981 4339745.73127311 4701966.06320138 5782145.68138657 6813748.25169468 2391956.01613462 8292675.09772555 3103419.60503008 2577375.47368104 8633950.78829623 13937029.3403102 3534531.82627148 2719088.15537718 12377648.3543441 10517570.1445739
4-Nitrocatechol 13769489.0972133 13086000.5999077 11997090.2550565 13645507.7957276 13697993.8729369 12310139.9045913 10227005.6085088 8531305.54188286 10349502.4555989 11019432.2476482 10720858.2590695 11208120.7110456 8178721.54039205 7770743.07407813 9387187.75343391 9267493.11038835 10740368.8206719 10550814.101971 10463003.2312285 10881037.6974849 7252581.81125007 7881296.51928095 11108586.9206494 12139453.0136008
5-Hydroxydiclofenac 9768755.15551774 8950188.14113381 9341166.36725541 11194592.0663786 10876415.9869074 9139264.12612418 7527313.02397943 7503259.3915665 8951805.07682582 1730386.99911658 10201504.8608062 9664956.74509907 10624001.7763151 11047390.4269117 8336518.30229172 10683605.4972067 10251203.7899918 9401138.25082723 11559788.6828944 12118255.5094935 8435157.91189367 11915360.8972006 9899710.38246552 10179745.3784262
6-fluoro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]quinoline 95423.4542232559 94439.2045749053 85818.8457073288 83354.6894884121 113365.76900059 85746.3668118571 88956.1234722009 87033.7721584394 93137.3968626163 100757.532448781 91408.0403749774 83354.71443 125658.396298743 120071.577514049 152581.967322826 150896.878439538 109007.2823 107613.651671044 78294.0978746534 87428.3761983326 145652.1787 146373.114193422 97328.492633379 97278.83758
PE (16:0/18:2) 5400735.03026222 5156636.38792377 1443375.2939484 1586076.85718713 1975129.61563855 1713004.11607491 1741872.64086332 888781.353087504 1142376.39087247 2491252.79535362 3572213.20465338 3799559.06329756 1696332.806 1217140.50897944 3445523.94295262 4368790.69675836 2480395.98533845 2208924.392 6842385.50184837 5458216.78870663 1345800.7384962 2185360.47974667 12162642.8396151 7612479.65821637
4-tert-Octylphenol 2777959.15969205 6885711.00225163 3681692.93049914 4427383.21692553 5006372.09674418 6746909.65496758 4490215.53575337 4164686.95566917 12301581.3541406 11288089.9175614 4805972.47167569 7417125.4250648 4864921.4846218 4593662.69855243 10496551.6425686 8473248.25375276 3112737.91480301 2969782.57452174 2808123.30564487 4297305.55600612 6594759.80133085 4228517.09817033 1457164.18082595 1372983.02668018
Parecoxib 1974413.13642911 1568102.65406915 2411724.92224723 1541652.61456127 1594547.28460403 1938594.25337198 1899089.41649554 1760895.60878701 4096850.9376632 4504296.62574631 2456203.66055728 1766563.21857023 5382044.06669003 3984926.79789239 4734132.7926444 5451934.90055882 7985266.84719282 7445317.70165377 13465638.4640877 12781221.1290805 5144880.59591749 5259856.28957656 6634126.80644581 8043390.87377831
3,3',5-Triiodo-L-thyronine 10135177.0371093 11133902.399271 10227521.4323886 10043138.9738598 11265440.7388339 10901591.5130787 9863947.45280842 7592750.75373962 10730083.6551593 9332288.18149143 13450220.2229684 12280909.2917992 1869943.71937187 8172388.94891889 9371871.82213879 7418321.82684572 8399353.23148064 6988098.4191782 6794635.73693756 7368224.10763544 5915911.81255163 5931049.32256722 7920963.90960511 8709456.48525045
Isovalerylglycine 11924795.7404358 12491742.837828 12596558.1858761 12634181.6397981 11934087.9859275 12227892.5279794 4970672.39404833 5496847.9115668 11870256.2433554 12110668.1254333 7882812.48074807 7878909.1915892 6636512.2716116 6871432.25479543 8703220.67422915 8565305.70178019 8882210.36519483 8531067.23397485 12310544.7151567 12356831.8407342 5970588.78303395 5790333.52793875 7248403.02793281 7009156.01447836
LPS 22:6 6574395.33333117 7292556.11107096 8671160.99171106 8822974.39010753 8670821.50822112 5105582.72168875 5658203.00767143 7131798.14417454 11507161.6096084 3798962.30938538 4265022.20454681 2527806.52337559 4788116.26743172 4548392.30542022 2979532.35480844 1594542.27529561 1913920.10486159 2757396.14391163 2914387.08330894 4383981.71915746 4668122.58894678 2296238.8740714 2282017.03953009 6478862.45988849
5-Fluorouridine 5214395.78664348 4932138.50635052 4999997.4566967 4458066.44386163 4455719.1327889 4907710.39924414 5246457.46133404 5447248.38134662 9465435.00520382 12338016.5838073 2368394.58716535 2211903.76472049 2593714.45911994 2447428.00736479 5503921.98705331 6075667.30496437 1620338.68864873 2008121.16651347 1015745.99917701 970773.59852594 2641247.63322438 3908888.56244819 958743.958143666 1039943.33910128
1,5,8-Trihydroxy-9-oxo-9H-xanthen-3-yl beta-D-glucopyranoside 3795343.2425793 3620719.14077153 4710108.79846835 3950348.45660057 5131134.76820813 4134043.74688365 3790851.91316526 3487657.68220902 3747459.69324282 3551563.59044587 3902094.47148762 2937050.99205139 5185281.63755809 4820923.38140768 5574349.21623607 3902660.5883296 5573241.43575387 4559435.58783759 4210298.49716673 3791582.8635653 5043795.36895813 5647037.69954681 9672486.0640628 10500853.106971
PA (18:1/16:4) 9826081.29678636 10921744.8476573 7953061.1588044 8987666.69427017 11711321.6562465 7989397.92283568 8578270.39805786 7502480.80571769 8690565.00327864 7188956.75655112 9524471.20262106 9342777.02386475 5764858.16664258 5748166.36751152 5459727.52767749 6258372.57040303 5142040.27793041 6544673.84572333 11923052.8441657 10821488.7863392 9041847.64481214 11673028.6280036 8341125.35296986 5386160.2880515
Glycolithocholic acid 3583412.26636355 3343704.57583019 3343096.55678897 4136359.7523236 3905700.99511545 3733281.53688035 6452389.64438284 6537854.19310445 5664235.8630071 5699126.3481844 7205543.84796219 7351898.97392607 4732751.25882218 4354083.24402292 6200897.37390253 5884293.78190555 9760664.7405319 8810673.78037899 9214274.99492626 8182494.77634087 8061976.33151375 8357732.43404731 8502866.84944036 7836599.52798795
N-(4-chlorophenethyl)-1-adamantanecarboxamide 3740188.64632292 3486729.13464398 3894532.2536466 3286812.4322473 3816946.06198235 3734304.79014659 3672815.2292527 3469434.75476556 5383219.76079388 5318414.80644059 3733304.38114103 4161631.89568298 6671687.92940031 6809923.08676996 9260083.2519784 9637868.16463503 6735166.87053916 6341535.30341256 4951491.97201399 5523718.35298646 9302631.2251252 9281678.17394973 7733289.64520792 8559450.63205122
L-Ornithine 3955984.89231186 3659869.76356602 4496940.74195206 4178655.79169103 4133122.01901907 4060081.08382293 7007632.59361052 6440137.3299033 5048469.88795595 5410839.46557026 5439201.41212912 5273660.10966009 8293118.32832495 8015672.46173117 9820400.2622138 9317782.82231629 4984726.74516318 4912231.92543854 5284711.4208149 4649730.28293529 5294377.02445985 6592288.33621187 5008853.57974918 5398194.56560305
N-Acetylglycine 6630276.01813561 5653836.14798696 7341366.76761825 7266399.38122965 6734653.41735376 8649195.63876595 3986507.50486803 3405994.57531471 7510597.79905072 6543540.24880394 10108672.4570844 8440344.56039873 4472404.22639831 4402700.47393091 6637824.84836025 6328180.38375559 5491924.53434309 4117715.82334932 5955390.53987192 10428686.5498355 7977745.66047545 8134025.24626772 10129219.2497711 7618086.75425107
N-Ethylglycine 7133724.85103994 7402874.59564864 9128689.23479421 7720295.43163076 8123709.26659652 7913925.74059571 8467575.79271461 7336211.23986546 8836028.70929392 7915680.73302945 7005326.39918241 8001939.15320647 7431164.00801247 6830464.07111128 8056442.38115879 6611680.01160487 8666032.83562279 8962749.68458441 8840544.75022637 9413900.68334861 9280978.08049769 8780834.90986364 7570301.53230885 8650713.17432456
PC (16:0/16:0) 5249890.07367525 4620077.75310251 5282868.26890427 2022407.36737875 2465764.75875983 2031975.24992132 1745896.50899315 1879660.21844273 2079484.85887982 1993604.2831734 3013109.54393384 2568523.83103353 3196379.50725899 1687183.87887904 1741009.17445012 2553898.1006177 4437239.63301769 661317.597280644 5626947.81661987 10955630.1583907 6518708.27402412 1433627.24352874 1307705.81008748 3142242.37720821
Caffeic acid 7945995.45707592 7049873.58347486 8254748.75870332 9224172.58898414 7946105.40110533 7979209.50341694 8733545.39225609 9174652.24775032 6803234.20810412 6967538.30425625 6762634.45618399 6051291.53594666 1544845.78203572 1225283.58501016 686364.59428896 654380.289151722 4837922.22667444 4491021.01063234 1053979.44902258 865891.025908533 1932994.97581462 2140582.7591553 1313402.8540026 1071468.56399457
FAHFA (3:0/24:4) 11335712.9616282 6092382.41952707 9132783.60976751 8177959.50232541 9361519.614 9454808.02663644 988194.442910193 1276567.23229421 9471233.95932681 9617206.21203269 5646772.35446552 5965781.80454763 222078.890096911 265936.086419396 466669.116345278 532700.296089401 78157.6696411538 84857.8091562831 604769.394402774 631719.591073744 325250.0074 253407.329179216 160607.13057486 139196.120711139
Ethylmalonate 4600597.32025851 4050720.63494069 5729138.96559659 5890699.07703947 4201801.61611234 5582440.98353367 7967011.69973149 8740442.94261746 2499408.21909298 3000382.62870143 4753761.00239803 4876392.31723857 2890962.70900474 2866180.43179625 3193933.2317097 2505300.69774753 3557811.01884175 3032387.86204025 3454669.60553453 4046980.39179183 1582066.38480273 1834089.55947457 3564501.88353109 3189404.39823744
PS (18:1/18:2) 5778965.183 3649891.2944382 3958301.82888451 1641463.52811737 1904101.02818374 1425348.56087947 1211944.98465304 1407316.63809571 1936910.69743295 1739475.53423865 4212250.10148879 4029523.81428747 3644671.65562887 2150185.6672246 2178310.4886593 2424143.16830789 3114326.20513048 3658302.97881976 3589993.0574874 9871737.82131937 6761445.31432249 711283.187689543 765549.367350582 1363599.26578299
PE (16:1e/18:2) 5753591.63688463 4838496.05543415 4419133.84157191 2649446.78103062 2985906.5098098 2857030.39221436 2154067.34226529 2492579.61105917 2621290.25860453 4590148.94455596 4761891.42415863 4389664.83762613 3770084.66833546 2819258.33300345 2277049.76506197 3941919.00356538 5522379.43624322 2678228.34966204 3837611.7231873 9630417.54088958 8339748.99630964 1663130.70429211 1612247.50049954 2337837.09703837
alpha-Ketoglutaric acid 8125054.0621457 6940319.53825008 7143802.72176957 7885855.30994607 6952775.04899648 6978815.37081009 7075956.69357351 7938054.53960464 3520777.21965608 4051294.72080818 7493032.75589133 6730159.30375147 5339580.46122572 5411934.10691789 4163258.71559912 3605500.15175384 1918830.76107731 1671767.94052238 5172912.73112223 6350792.10247864 2669061.20732619 2577436.07931775 3021206.7518388 3023018.2286519
methyl {[(2-oxo-2H-pyran-6-yl)carbonyl]amino}methanethioate 5948039.77242142 4947179.73304905 5152834.29343934 5092785.73677646 5179746.6436884 6128864.41789959 5655695.01334332 7801856.23107995 3612807.46794943 4570354.72324824 728385.512418337 4476563.18 4181983.53545315 4282942.88390004 3870704.91740351 3732912.32190356 3946732.5207479 4880637.88402333 5139072.0513095 5347462.65865839 3058736.97246833 3429134.19445724 2495240.97012666 2184766.77021573
Cyclic ADP-ribose 4908433.23888683 4317735.52819748 4949028.816 2979269.24488093 5245228.60664612 4723347.19136043 4046279.32437663 4101454.17658917 3539024.83911066 4269212.73168755 9401916.16663654 5076811.95920492 6043150.36890196 5371555.05899749 5906368.1769641 6519054.61313061 3295690.81216042 3547728.12 4098121.43852259 3875586.39315561 5647255.80507118 3443188.24592331 3196087.25405608 2310870.04764497
LPA 8:0 6932869.01835806 5624571.80615666 7682813.84155807 7410775.05995915 7664056.06438744 6082733.34672692 6559692.98457455 5868810.18314352 5360376.607 5516530.95926553 8089218.2559349 9023200.34078231 4264302.34995672 3626936.93489569 3628433.0801463 2080766.81351795 5509135.91394638 4714895.77671825 813412.659006845 858533.651513251 472092.009137218 412604.411934878 1408402.83924321 1698446.94648187
4-Acetamidobutanoic acid 3024981.7181118 2769055.40009307 3328732.15333808 3002910.05893753 2996175.01157113 2612331.71802748 2334960.09981261 2198848.82474247 7404017.08021238 7356511.67131138 2535331.79266618 2566268.22208913 2768966.5511547 2439444.02114405 3601623.40689358 3546902.43806014 3883557.08853549 3594053.42819422 3511145.53804595 3549642.52077305 2582065.28525096 3076182.03472174 2261825.63121047 2260156.09265943
Lactobionic acid 4359603.05296676 5289582.18826662 7252361.93952822 6960004.75476489 7215417.00153441 6433175.04416835 1907357.42471733 5147480.5957346 593831.883193013 5218857.39206986 6938192.98195553 8057647.0500978 4920242.46568252 5677890.70952676 2025269.82938506 5069090.71001214 579431.294227902 974450.66649689 1425227.84131791 1258218.19090848 1517364.63713245 1640511.82401647 3961730.3623311 1565232.2658578
Morphine-3-glucuronide 63720.2118786842 51896.2862714873 72049.0186621305 97031.2049396483 71809.4605567934 55566.0144815158 57116.7538634586 61701.3107773345 57696.6904887764 59277.1552992408 231589.494938657 201759.272339614 59318.2867358688 53997.0219015374 345721.90494545 466923.202874748 57274.4269764918 59852.4144668214 8138727.30838202 6915721.67858267 4507747.31260885 5322142.54808663 313305.341097207 345749.710373849
Bisphenol A 1341671.94436505 1193333.80380374 1176492.54989015 1104529.28228318 1223686.12529456 1271634.09011156 1188506.60763184 1198938.12068694 1214054.24880511 1411763.30898776 1550171.04938666 1456625.62305214 2642728.18127507 2591825.77068992 5645345.61633623 6402952.74682052 3306413.60857533 2654861.9944709 1411514.38651258 1540375.58242434 6489860.84346599 7985910.27522985 4499427.1584263 4778645.16841211
N1-phenyl-2-(2-phenylacetyl)hydrazine-1-carbothioamide 5556977.10774306 4568638.97163258 4724942.17217377 4910165.79922161 4902067.31764845 5063893.49186669 4006807.13922375 3941639.06647529 3894485.37646047 4322196.65282853 4843445.64029168 4557508.54582813 3061252.91527585 2523829.07618032 3039137.89748595 3377172.41314687 6593539.36247328 6084406.55865147 6693369.36430289 7101623.2140117 5692743.79184156 4660684.9245135 4038878.43895023 3781954.06257086
PG (27:0/18:1) 4958814.00295881 5306440.62976972 3993200.68273278 4626673.80212202 5380918.71600172 4937517.50008161 4159279.73790462 5570328.33069367 4626566.95618192 5195734.77339583 4980274.6852881 5235372.17343451 3658195.71611918 3024061.9904857 1906617.60223926 3248087.28168922 3389960.37766279 3159989.57862247 7867520.77322317 6393242.44419371 4822758.87206789 5609992.49310878 3888496.77423132 3398479.16796171
Pimelic acid 4952139.49089985 4513222.75523738 4701055.63597458 5400094.99972587 4756755.13312833 4809359.46252158 5410477.62475619 4686659.312 5733834.06680112 5883659.81124849 5065374.73053718 5248746.89421262 5083204.55807625 4773651.18537487 5985392.16734411 6452052.13012888 5889745.27266308 5327911.57121251 4948898.19154888 5040798.94977392 6140154.4668601 5987826.52996251 4156085.17529622 3809370.48530952
Tetradecanedioic acid 2631154.11472147 2288228.73045025 2548527.61671805 2661013.58555133 2649852.55973796 2610057.76690531 2285663.56171413 1944039.42658835 2090535.7326244 2044053.28772642 2323952.30942399 2470620.07779674 3454526.3989513 3248202.17420114 2466814.28919867 2531910.7820997 4509706.91823783 4252544.9587699 7601617.61327959 7403080.86756323 3166464.84037325 3451979.08693248 4305765.13800628 4619987.40131789
FAHFA (22:5/22:5) 5668445.4976034 5816988.51881841 5841805.56308196 5726696.91020758 5669921.65090057 5533772.07273553 3738007.68145917 4236150.6036233 5130127.43903831 6365139.23451432 4325368.66791051 5941791.48401374 6332824.64581932 6244502.23102679 3808522.35392052 4289068.40866406 4108370.29689684 4586386.78164302 4740323.87660147 4614275.24903984 637249.511758312 694476.148321589 6152209.8432651 6559348.48798261
LPS 20:3 4031631.51150316 5318361.41651889 6685261.48169114 1793841.82460857 6356717.36855248 5747325.27695022 4566984.50202923 3886812.17390187 5660906.16352595 802234.76962923 2676981.9336851 7445400.15578829 4809292.17169781 3445242.83679234 3491487.46456805 1531123.53771566 3006062.87044644 2252706.6039539 2434915.87788961 5042629.87907864 5095725.42665318 3531173.79654203 2609704.78253323 3432833.8632432
3-Methyl-2-oxobutanoic acid 5005711.13261622 4263675.68668686 4655704.63396598 4953915.80491313 4532359.50099322 4734255.2170602 3904595.1648325 4171632.06277722 3711942.62066703 4519230.44557305 4396635.48419185 4253472.37838682 5520721.11529696 5153202.8424168 3965825.66813303 3188136.80639163 1775817.21867052 1718596.276 7454326.62116153 7441977.22136485 4475982.77960245 4222365.26089117 2511111.92873109 2295946.88123463
LPC 22:5 4500513.2882844 6879662.0194662 4344634.41425952 3366596.36887046 4470987.23051456 3745913.56421339 1151248.47 2845164.53819786 3796387.07504622 2633215.4878111 2424881.8574262 2324141.52987506 1566631.3046249 1914719.73675667 2356322.30292582 4747060.43423128 2723884.95406373 2430472.93527531 5632090.21353578 7194822.02043149 2052301.8809786 1617082.57627895 2435869.21090164 2439633.0311299
Lysope 18:1 562329.199594462 572152.864106739 530310.861871461 468894.525007498 558405.314793091 619632.599980526 327169.061539945 524365.116434006 574923.523297121 618269.539299102 535209.973012703 532793.097024856 829675.436939915 873594.076372966 652781.997628151 780443.350365322 709983.322384051 581777.070173758 2214421.45223252 2612968.72116897 6724729.3274663 7015203.28500413 1561185.30854928 2030342.78948382
Oxoamide 1869331.63473191 1365957.33383951 1764093.73686275 1355643.05123006 1778123.40911851 1719425.87165771 2065830.162 2645325.40115432 2429899.85123547 2489599.7064201 1695497.8868879 1761869.50587586 4504284.01052097 4591877.64918861 2995498.85603354 3613323.55614467 5856787.52573265 5126675.62307424 2624684.04884779 2399130.79825392 2758951.18484026 2235345.80599515 3800748.41726763 3536036.5598558
AKB48 N-(4-hydroxypentyl) metabolite 128488.09037099 177318.458074359 126767.883635745 145699.726536216 187500.760520838 177120.147409615 65269.8478162616 50686.7989195493 80917.2106440636 68249.0671626942 81543.1694746989 60180.378456666 130888.288193923 104684.567074365 188208.023601028 177252.964825426 146396.89431227 200750.958832262 608902.682259951 553998.881484363 6674804.5490868 6962778.59169924 161347.311002586 172386.627788245
LPS 22:5 2152276.18007996 3489109.53707232 3003563.42637948 4009485.32963716 3657656.2045913 3180237.30342852 3098144.11957327 2198151.77943429 3235214.82100332 3164107.80960812 2120000.24293701 3366775.20150171 2941648.17727723 2184038.50579409 2503573.44617209 1291195.62037944 2013091.57033733 2144129.21312297 2571525.11607216 6658239.00051719 6052131.25223758 4501447.88040964 3854849.48095963 3048644.02247962
Caprylic acid 3289381.54339282 3178731.99581083 3435728.94105848 3396961.49032669 3525961.35365342 3753163.24290812 2548616.42058453 2048809.77811652 6047886.54491188 6284142.72043491 3010893.29865944 3008575.62479033 3319109.12936185 3058832.35776048 5089091.69937281 5157892.11913032 1725375.9611293 1543928.53637742 2811874.87588726 2870881.44494191 2178979.54636458 2377756.35260484 1340668.15924008 1243851.57571661
2-Hydroxycaproic acid 4180946.87899839 4221833.61643445 4379656.24313764 3932491.82140659 4127955.61765013 4495590.88294202 5540310.87565691 5553028.36756551 5584255.82841614 2170220.01234684 5462301.49630079 1799231.08398133 5223009.3794788 4917953.13233335 4734535.4489739 5134351.79616623 4759901.31582287 4242526.9170905 4181388.16188231 4274429.28382399 4972585.85225883 5596913.80947194 3952222.6487957 4200091.4239769
10-Hydroxydecanoic acid 4826666.55228982 4527136.64796112 4542785.64113065 4907388.08669812 4745897.95664471 4361410.49959953 4172691.123 4136843.9584008 4908424.12953032 5684301.61570521 5075485.97580864 5347841.41348188 4868712.13390111 4524837.58708735 5083749.12808541 5400062.04429793 5375242.29164098 5082780.0479552 4437149.02756213 4555512.77108928 5784510.78539287 5795274.49070589 4594326.53606452 4213135.51919291
N-{5-[(dimethylamino)sulfonyl]-2-methylphenyl}cyclohexanecarboxamide 1742468.81501189 2619558.88226759 2712872.25562219 2003798.62774183 3249424.79630516 2590040.97516431 2198377.28940467 1969230.0855074 1757808.32664174 2552252.75360461 2118685.26591317 3059544.43361915 3221700.25547578 4404061.10404276 3915693.11276632 4018655.27207885 2114177.1031894 3179735.79524178 4874924.31070224 4813659.20204141 6135452.4259933 4415318.12444642 4288055.32195331 3845066.62050022
5-Methyluridine 2853377.06106434 2172571.50907518 2036913.61190427 2534354.79035395 2195217.98801903 2594347.84329438 2606482.53825192 2936526.69135616 2319404.57643405 2451638.12273251 3076868.28329503 2342887.79743325 5803614.60148465 3956494.83383149 2938255.4579018 2525552.68007958 4136017.96729331 3975393.67583275 2663808.15688987 2930917.65649309 3694212.89927124 3772304.14389699 4579090.07979557 4439497.17250921
LysoPE 18:0 2153221.02665248 3803596.06065153 2555333.76211516 1484815.95347855 2376221.96912391 4245624.20370303 979561.312288306 536797.855725265 2884882.42234648 3509743.10537687 708500.998826999 1767515.12338047 2449088.26571382 3231321.73121931 2524130.9074435 4041642.60522187 2617281.78359804 2343990.33404796 2344453.82972261 4257727.59891658 5867312.35981181 3437754.90335058 5611958.68588253 3580884.4583211
MGDG (22:1/18:2) 4679271.00877011 3677867.13130949 3952606.39022907 4262066.95277097 4609308.69333734 4072412.19795022 3231748.06448451 3628674.4194055 3328362.97060812 3627443.81821299 4333402.88384281 4398382.06742948 3858366.62642985 4171622.33336766 2303256.97109026 2840299.64489726 2541879.97579087 2274120.46978805 6281678.03096967 5593444.13272134 3899872.539 4519445.46562341 2920796.32103015 2810871.41877777
PG (23:0/16:1) 241064.181899858 317406.453599447 246377.109689268 194047.573490419 259848.693557719 252560.116630433 248848.625975621 336659.543403764 576216.72997925 529773.008285375 286049.729377979 361125.633225526 711040.53890917 586041.274442566 226766.762324156 284316.69242792 643631.906003539 530119.910610234 6215479.8826699 5884949.42247934 3745083.39472566 4086072.45896526 807375.606374499 624703.470097898
2-Methylpentanedioic acid 6642670.74116397 5563049.74286101 5583680.41692764 5690738.17307694 5742089.02671236 5871771.66522909 4471761.55943893 4261975.95139189 3653690.91222092 4383702.72353857 5776889.53416933 5659236.50086147 4298237.45628201 4194172.71424705 3111345.03120209 849642.04122449 3503721.4701461 3516957.04670288 6078403.30467218 4999858.99228507 3925130.46300074 4313176.74983969 4946865.94934029 2924599.93680903
PE (16:1e/22:4) 3034423.46271894 3148013.4161397 2552281.09228432 1348890.61513308 1543279.59879701 1649300.7175722 1686324.76827837 1332282.47310671 2129573.95349605 2082878.45883108 3503291.2123996 3681140.21914725 2672810.77817057 1716276.37874714 1539715.97835905 1664394.61649086 1679138.1194757 1902546.95967909 3353475.1294752 5809277.27048896 5823051.61492265 691156.537390364 645411.187621917 2338805.31030245
FAHFA (18:2/20:4) 4258080.10024256 3760671.00937218 3964532.40955257 4036197.77348916 3843768.07637438 3899153.23896425 2907903.92418965 3845574.81045262 2962729.86796989 3200828.50916682 3779877.68082808 4167692.43696052 3515766.50847352 3942513.91858997 2697145.42896733 2806604.23936682 2228245.99645956 2450222.09364303 6144173.63202852 5561573.75752025 4887741.82396621 5620269.8973112 3054740.75506507 3171870.08856847
N-({5-[(4-methylpiperazino)sulfonyl]-2-thienyl}methyl)benzamide 2369193.15252902 1588029.26625791 1786093.89967702 2245200.09111768 2145413.14552939 2107524.89523154 2863710.1786754 2315554.63921561 1070338.80025916 1107330.61308813 1600478.52517392 1555163.34682013 4186126.64685426 2923313.97432553 3722411.74849211 3885269.61844979 2503085.58910278 2709824.35973562 937014.392411526 841054.091893201 5173591.54854506 5964920.10879139 2112897.24150273 1945587.18874032
11(E)-Eicosenoic Acid 897272.327653666 2632883.94696991 1605558.28424024 556969.447866172 926337.952964793 2699614.73301638 857166.494277549 1046111.62928558 2239356.7218154 1840490.93385474 1302917.86045294 1021498.02540463 2133702.0720027 2531290.60268871 1701941.46827764 2275367.25154624 4013203.84556281 4842719.23282112 1632959.95333993 4325342.01607498 3139250.08055836 1150718.1509489 2394643.85813536 1295888.15336228
2'-Deoxyinosine 4637656.48197214 3756203.28387578 4933575.07493099 4980799.60472114 4819374.61571974 3701997.24644574 4364412.14600786 4956975.86958019 3427132.85205069 3929044.34531397 4389609.63781862 4205354.14207597 4947777.39537471 3876609.68128113 2618704.92203711 2084069.90521792 3573649.30587052 3518851.29807815 1260399.43842671 1363969.25691962 743578.19944878 779321.260661039 2601097.96530503 2708768.13121546
(±)7(8)-DiHDPA 1767611.41728052 1852290.90149209 1613428.26293027 1650503.33094415 1831446.25529754 1751549.75052169 1829984.39237934 1997843.8454575 1977992.02618857 2105306.8903343 1878634.02410577 1819228.49577137 5398180.63993386 3874001.0526331 1361506.05184556 1399505.67627854 1989900.15648456 1634858.93186848 1528791.41332332 1741780.08111637 705105.559910055 638399.619921318 3868577.76382039 3715206.43432946
L-Serine 2311918.32440721 1815885.49744919 3052309.14502732 3013908.67010974 2573131.27068238 2816304.43847197 2415456.80870791 1630837.13490863 2513462.84712426 2180865.48210965 1763466.62288239 1431189.99066481 1999729.27255782 1743179.35684407 1499996.58339909 1616078.27834102 1928449.99053188 2133978.13142011 3015389.14703666 4376081.60795998 5163436.36318472 4932502.4567439 2358580.43511046 5102559.73530277
ADBICA N-pentanoic acid metabolite 125129.503099406 90742.812667512 75036.8288038972 116592.004584334 118717.043261704 92672.5840982217 63449.0494967478 60855.1958944931 94616.0081910746 62357.6889677508 275081.654674683 229380.804890433 529507.979387008 447891.246791854 642283.171966469 718009.258520791 126930.399702569 92889.2635429769 567516.252204673 565598.708833687 3932457.07952981 5628285.06458557 120947.883331411 155538.544701809
LPC 18:0 597756.10937234 533120.789328102 793961.767768953 783523.5442 890195.267221306 1296785.71926683 1384574.15570125 466952.234434424 3994920.04990087 3126144.45765532 1317984.58328625 1290274.43029264 1194109.75008229 2093261.96467512 4580508.78519251 3257295.65548664 2932447.05346244 3739064.38597888 511416.340705502 1034233.11460675 2903307.8903013 1394888.43090067 5036424.77484489 3392037.56764274
FAHFA (20:4/20:4) 4281188.54155396 3389580.20372353 4098459.91313042 3463162.04286089 3822182.83546804 3603374.22271453 2720275.39172837 3424310.57621464 3299299.69574007 3763969.44544567 3854188.01194656 3952133.85523762 4286082.88419317 4650027.06475523 3216762.5290117 3593171.97307969 3069905.72214744 3371487.06420968 4630983.24569333 4184892.77437707 3127740.00203197 3464133.22162336 4315046.45667309 4564819.62724591
FAHFA (22:4/20:3) 3819040.8452595 4874355.04535428 4008597.76052762 3594293.30704974 3897570.34942838 4778480.72971767 1549090.36845577 2994279.3552269 2874021.54753869 3288264.20185359 2712672.31881307 3077861.06798125 3994454.41695154 3883212.29642243 1566074.31723143 4228947.85636822 4432283.03223696 4122361.19543261 3295050.3182788 3797905.24494881 3558829.4243611 3343971.04182219 4906594.77676112 4042680.25067048
LPC 17:1 1072380.47340959 2189978.8526606 864471.285514925 703292.760837297 938839.715728108 1766795.5812802 369395.872475655 776840.13342217 868828.306682612 874744.51092071 867616.847504034 822652.564341904 1470603.09767696 1529562.25109675 574534.494147047 1746303.72007752 686695.313754431 550146.490606608 2301199.1675558 2498613.3975095 5063790.0314173 4906027.43477678 2825866.56535816 2601942.11500186
Gluconolactone 1377405.94694126 1608594.38408668 1259882.47308571 2467509.97744343 1659851.72070957 1702691.94796177 1988027.32885819 1035448.33149136 1427385.01564851 1548736.71139761 2372029.75856313 2258185.95170748 4753291.81046556 3574644.36537721 3135011.18905224 1985784.48417002 2279615.79782641 2281982.64774164 3220050.8846388 1946150.2309734 4773877.17824276 5018465.14799469 2606457.92208476 2339523.15052523
MGDG (2:0/7:0) 48960.4455067625 46605.3810214009 45977.5190303485 54013.1926906039 55913.2789499425 49535.19313 42784.6823748122 40427.4374063204 46026.6276213007 50490.3553466003 42959.2419433106 43407.9654718699 59096.0427268222 54854.186171343 56241.1556039784 49823.5099666994 42638.8452085919 44669.0948233526 83860.8984440351 77627.1946668423 67927.4489282345 70727.8795735914 41114.4713486816 43221.6898994118
2-{2-[2,5-di(methoxycarbonyl)anilino]-2-oxoethoxy}acetic acid 2970354.54710967 2778539.63365768 2572383.38534642 2745706.27354378 2675600.64802336 2575663.42778669 3156458.46189287 3411390.87801975 4566116.7747346 4512235.91760354 3128640.94376139 2817998.44233996 2755563.59081551 2736046.13080216 2509319.46767578 2624380.13056281 2479675.79491036 2402062.78467791 3622397.15112139 3406021.5093111 3940309.39673329 4295231.67083018 1911615.50197574 1856989.23169507
Prostaglandin H2 2670362.46230698 2118960.46953649 2390814.7844498 2421483.53685293 2674621.10738542 2429103.71833268 1450155.24600889 1716618.8445865 1163739.59315539 1193815.49640481 973976.728 1016228.20456945 3892172.89224689 3819192.44674043 3251663.93756641 3483937.86333298 3082549.57397107 2729560.96079625 2292529.87834834 2906681.4646293 623394.317635966 723731.357184433 4385296.31629951 4149026.13717005
Clobenpropit 3046746.21398204 2495474.28204698 3037576.73980966 3288213.55786252 3079153.21733035 3725393.41270562 2103802.92839021 1791206.14444126 2417508.0607537 2164279.19006563 2910967.9341157 3336631.16311925 3719260.52716522 3046032.79955438 3075867.8106273 2465665.87558134 2028047.1764568 2781067.68137321 1947837.04013064 1991459.4080928 1291890.16228186 1501617.05523534 3745862.0566936 4254389.85585168
PE (18:1e/18:2) 2444396.29582222 2062976.45896003 2586090.39939513 2631810.54715197 1376699.05491709 1614545.10492302 1434303.09082157 1218604.39161424 1297448.23986758 1482421.87406509 1938435.06403785 2223923.97345911 2222310.63669212 1871925.8971318 1542869.95202371 1503205.13959557 2449431.15335861 3130375.52345842 3112558.97779292 2792874.72275486 4371076.14350021 4038163.9306813 355104.037706426 295799.293438485
Coniferylaldehyde 65725.1595169321 64983.1236598337 60726.7852714563 54454.0513098978 53040.1860142907 59029.2679433629 52375.3792655761 48150.1371745224 47908.5056845791 41793.146163525 67013.401503405 46777.168550449 58488.3162085618 50017.3389854771 67961.8791556028 58789.7179101975 51871.0137874006 48664.6822525107 45457.0506278582 70290.832206748 64785.0072431046 64094.5549137398 44481.1725222117 42463.7511001392
Eriodictyol 116644.588949306 65207.9637775758 60287.6962920694 83044.6357086073 64253.0557755434 72480.3223269028 56740.1226184112 59876.4781218717 60643.9956659031 70056.7831295833 91798.059552409 64487.8787975318 69707.2226983514 70936.8157544059 76053.9296657759 74700.1546164258 61803.3683525214 60388.2309474487 114601.593163584 105807.321574208 96267.7480210419 119819.387495674 59940.0699110885 59485.2064078961
Benzyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside 71611.5667221615 77584.3768943321 75804.3346429946 75822.1473651677 48988.9819589689 85731.559402309 106137.338767408 52062.8878909915 85188.8894260861 56353.9794750649 60524.9000779983 58197.1551343501 55295.2020440499 51591.195050501 69185.5656573364 95166.9130160883 58552.0666993398 58534.189435711 70435.1789021099 68506.9664935804 144295.932106048 134454.013331639 48790.4415733053 65202.2713365295
AICA ribonucleotide 1043790.89054773 774628.387990384 867028.109637809 1053630.83396088 844658.199103235 856610.034712254 761120.811448805 764833.78076406 1177772.1617168 1298407.22932498 953601.176433772 1290115.81067691 1349684.40482046 963146.417137244 1498134.76178773 1081222.13564396 571210.382579943 1923708.6013249 1722620.43484351 1216663.14000331 3551815.88839237 4305610.03691311 812832.460330139 1606423.60480837
PS (7:0/16:0) 1813656.43562529 1580579.7399647 1567573.78671547 1732691.14410434 1688194.69223475 1717926.43740317 531691.016360427 682145.612372182 1880917.12489181 3232494.19747726 1655267.85145117 1775368.27774628 1032946.64155825 961926.838966514 889337.034420542 1220485.19975415 502303.848307145 563189.130890225 4102915.76177252 4109152.50148891 2342513.31573939 994304.807250514 742255.875965538 708447.037565259
Naringenin 49729.4942866369 45633.4489344098 45922.267811867 47193.1870669073 49269.3738715242 46350.4959397704 39863.7639406019 40751.4550894318 45831.6628459787 46836.4763226736 47362.6081199391 46532.6893154258 50544.0778070415 49712.2633574896 54439.0444955384 55903.4525182142 42894.3767786774 43416.5367484093 83437.721981667 71734.7431438525 71032.314393328 74846.0781944752 46634.7503854705 44860.175605555
5α-Dihydrotestosterone 3194793.98508412 2994474.30929473 3221418.48273548 3142185.58259254 3034065.9171208 3026759.08211272 2486025.04928975 2774136.75580452 3384052.50766565 3569672.76638989 4160124.02577332 4012272.78801078 2613077.88279484 2548249.28159167 1705019.57580074 1804008.50987731 2101919.28869132 2021061.84567275 1739321.82541653 2005684.81278894 1199440.44898959 1317573.20125517 1677528.9181431 1680006.59076116
Ezetimibe 999803.633279147 850612.056117046 769749.479596919 797553.772507825 887754.36149928 759780.867250337 681942.518981851 816490.222981387 799955.502118746 815001.328400262 699077.216711111 750745.004625554 2065866.57083435 2043049.11219638 1974065.40266593 1979175.91437953 2310246.5051611 1908106.54424142 2013085.63985636 2364510.64474348 1080809.29444296 1107704.18400528 2998611.26696339 3514286.39107395
PS (21:0/18:1) 1829287.39561856 1264328.0515998 1276091.57322027 733475.888510347 695810.449710002 924424.201746945 393372.534437471 756057.653402093 1050672.55472563 1043328.28928785 1422003.67640653 2342147.81083047 1484788.16821359 843359.80986772 1186183.56222822 1023652.91500469 1353800.754 1926745.57882243 1541134.74851394 3979045.10884552 3651299.58675446 568567.171629039 486235.480902944 3201194.86269831
1-(4-methylphenyl)-3-(2-pyridylthio)pyrrolidine-2,5-dione 233322.109318021 229691.519599569 203206.529643368 222427.211247185 274173.710005296 261826.535439525 342981.831702984 319140.348319415 290260.385786702 335903.530465873 403550.087388075 425866.08943685 801579.343937556 661342.714508777 513051.284634829 542952.088875942 477537.365350663 431167.746693815 892819.22113637 1157810.09837982 3663644.16630274 3911821.05458016 1326814.47018319 1101442.13611667
PG (9:0/15:1) 606398.293498916 564473.684449276 618085.869021131 675218.219736142 574255.78625476 663203.95147726 492408.978877004 447752.760037309 515823.007037158 673737.590236189 766402.102378173 641777.163905839 1183984.96863933 1057744.98118792 440406.314581328 600148.105963271 611016.422558425 579992.33752731 3872815.45089823 3718211.95062342 778860.191184544 706600.423079034 1056419.63421594 941191.24616535
LPS 18:3 94294.5229162386 119369.19930887 138274.864388041 107946.961230675 91868.5147658289 218824.321287139 41968.5278685699 61367.7588832934 124673.307155501 106819.67295812 73083.0474236128 106605.206841326 82290.1343201017 85078.653377808 47816.4383221055 144929.152731917 86398.5424957479 64752.9760174695 520876.995412544 545940.349255197 3655542.93652456 3731537.87545872 215187.501885722 185339.913420744
4-Nitrophenyl 2-acetamido-2-deoxy-α-D-glucopyranoside 1072626.03038549 895906.150892212 1030790.92566505 1008204.59441281 1087310.58764563 830971.288336259 1024033.94100369 757234.398922337 1176034.65785391 1177737.12624936 1167643.88115752 1122005.93488041 1285311.49875093 1053954.46334479 1612299.25984023 1254143.69129322 933218.09906618 1097403.59783117 1152640.93452222 1181861.05030571 3596491.20012113 3493648.13825742 1720243.53620767 1438947.64058465
PC (2:0/16:1) 42181.8515527447 39326.4461564855 37450.9213403824 41312.789880764 39680.2867405271 40507.3413013283 27733.6855712258 31629.5628306047 32412.05339 36681.2572146077 35420.3457475129 35255.3043424567 36321.5731777115 34818.9279294724 29900.3773944279 32127.7210368827 26496.6488677706 23768.6184641932 85346.4594577292 52768.3632564053 3177867.70438815 3734943.57491837 40541.1928420558 36557.4808421323
N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}benzamide 581632.519878687 634544.979429409 643886.145765383 479087.486783625 508212.129689292 639761.472949537 571155.022210888 492839.982593804 397004.847333531 589552.193536617 653228.553453585 567480.921261182 1403175.0995014 1413363.52235726 2569268.87454186 2928235.5275588 1503641.67324307 1501114.45842581 538186.105896589 562828.309980697 3205208.04301769 3640059.45293264 2137706.90244039 1894889.79092664
Dl-Indole-3-lactic acid 2825197.43132653 2341997.92407387 2603995.86009256 2836301.22791703 2593865.70151612 2799910.31319738 2140901.27050051 2202813.72546073 2705598.54698952 3060094.76920975 1869268.12409378 1708655.26848628 2434620.17444545 2054610.80301333 3182574.95371349 3014871.26201996 2655246.53736026 2663214.25843499 2932033.04322692 2807633.98178083 2102285.97420345 2116672.76684649 1581346.17716623 1405766.80648422
SM (d14:1/17:0) 2569618.50110173 878228.499018364 1065520.25452961 1306584.67136662 875368.540624454 1013976.47197768 1374815.10324283 934576.043961675 800683.206812819 1977991.02880017 1912553.90383929 968475.280082979 653415.307783356 1017800.55343022 1826606.86801297 1310225.92319378 1627650.07692552 1617582.55032936 2262797.6019713 678949.281717958 997027.383118967 3399657.41607061 1653754.0197213 3170291.41564071
13,14-dihydro-15-keto-tetranor Prostaglandin D2 1488524.50856227 1355650.34733957 1421457.08450116 1575570.9010819 1417087.08192148 1165354.6665209 1213856.77896319 1024139.88330216 720307.639118342 746686.489167508 887910.593363228 986105.111469298 3183545.23977323 3037456.25777255 2810703.73532249 2849806.93324052 1753513.52161979 1657748.16085646 1432910.13867388 1834523.60942797 209522.550661862 186897.520157888 1917766.44047328 1891517.81756479
Glu-Val-Phe 850881.72727217 934034.36367963 962464.32561614 782688.824378159 867244.226192366 875746.425889377 772739.645357929 809269.246331788 789587.630574758 882094.813876596 730527.9698 715248.025414006 1322148.79230959 1479980.92312513 1644881.45079107 1530621.47834169 937314.370693838 893446.910022832 1013138.4869439 946711.298171704 3309177.18602345 3488758.28876778 965223.351032626 1013272.7750437
trans-Cinnamic acid 1304038.5598734 1232031.52669625 1419009.9320458 1361551.89469409 1473094.70625691 1240278.65630371 1265008.44376837 1446666.71738152 1404793.62918474 1537938.29112025 1622041.54934822 1593494.28242044 2123201.78689833 1928323.87686536 1884138.36605542 2046032.7507315 2022592.94559783 1722381.50821088 2250946.24016935 2293328.19618132 3294287.42056676 3415739.09091074 2344052.19644745 2003738.70019407
FAHFA (20:3/22:5) 732683.447105983 437963.350704644 607274.1267 678180.52129453 784740.297551121 368351.998829744 545185.06729433 589489.483465076 657848.702723695 517168.231680007 758339.838067518 747294.475447378 1985299.3731751 2025720.14415259 542150.916482258 832549.868323027 799497.538486762 558129.000476056 1166211.88061636 1124433.58810852 761506.080048887 764923.239595969 2849123.1111231 2986757.23406643
6-Hydroxycaproic acid 1379411.77628118 1148997.52279864 1220627.85412499 1292663.48669071 1139181.92319205 1289568.92988368 1802757.45044766 1927446.5404812 1378847.61907786 1845849.65548259 1772046.55453976 1755248.1220757 3084594.84898016 2315442.70175136 1922386.1874979 1984162.45087179 1596091.53032088 1051481.94565678 1146123.96406662 1071831.23204792 913260.215085221 1075800.57154967 1490213.12722382 1904697.50739357
5-Sulfosalicylic acid 1588229.49890492 1360735.37584296 1436513.40998847 1333280.46676117 1357153.6618247 1429055.53210996 743871.965392112 818433.830219271 858784.127514263 926929.434582209 938360.703925017 985239.209586797 1174425.29700921 1174016.37631496 1182303.60690801 1158953.83193402 1155516.04537709 1213160.63897578 2779213.23505204 3252031.03364741 1095733.78198963 1593485.97559192 1525166.09785877 1620424.73442975
Epigallocatechin gallate 495867.658064512 465306.505793712 536085.073774854 442888.462942488 517495.225163832 483997.661990298 1561083.27741218 1397450.77589429 1601455.43930158 1683394.49601039 2029828.9289537 2087398.83671249 2557325.30071056 2126186.21728357 952787.338052797 990853.281658816 2708382.2218411 2299381.95160346 470768.311826153 305595.274656543 2194171.70998338 2463840.09320201 1918924.206 1707122.92070081
4-morpholino-3-nitrobenzene-1-sulfonamide 69319.8946496112 64457.6997618376 62378.776709469 73887.5742956128 81242.1849527616 63089.3062845188 58276.5099774727 66401.5788943523 69597.2879420908 66266.3092996583 57268.5531838355 80714.6989651916 81404.9366771553 71409.8903757478 82165.775523943 80666.1185764585 62598.9134350649 56785.384559382 90368.7673091632 87226.108235257 77996.7143348342 83954.6099424541 55382.6879469635 58561.0152822955
Dihydrofolic acid 38875.5413968699 36652.76642 34835.0489269273 38395.5745895654 41948.6036541614 39554.6840935272 35795.5898616857 33688.8892888392 38394.1994735872 43406.962323373 70189.5356435279 86392.488300567 35471.8811749426 31715.3722297425 220526.718740417 161278.776228791 30798.3482313632 28693.2456316673 3244348.86930002 3218234.60233913 1079767.27936367 851758.558062691 187543.935963202 133047.2286
Ochratoxin A 164589.312808442 317382.298057702 201678.010575055 237293.012109486 369605.26163652 378784.633288636 1934880.27853815 1357501.64986827 113859.660422654 99585.7684019097 154142.23416907 117009.760712061 127571.722153717 107502.497784199 1676843.78560112 1181004.43076187 129823.977619382 121302.652431125 3245788.30276867 3049540.20962194 1731719.1386552 2351537.79027118 795492.389756936 555515.271386479
L-Anserine 428739.268043722 345996.164442825 411262.266205335 442442.099938187 413865.474944573 410335.520339795 582638.903022245 422252.286930901 419914.207226267 424729.423620327 441592.96515701 594640.37718393 473500.035005393 370874.356220644 449046.527964131 531291.781651536 457894.086762328 390348.376079399 2791129.76746583 3204693.5247396 1492073.58380485 1469650.48886576 601458.352126924 577916.888170132
Taxifolin 71201.5123693489 56168.6398819571 49195.6368485271 61356.5578488938 64575.8357069805 57778.4971660502 46358.3220632256 45627.7210412135 47424.7506228351 50835.6337458338 49041.8947330157 51945.4683811307 60949.2293569378 58987.2476975776 62723.0955061452 64201.5172457045 47485.3998726399 46413.761881639 77289.6010059986 70797.2910162196 87109.4099841555 85479.4214637726 51154.6092563567 50576.8110356414
PE (9:0/9:0) 702522.177625773 709573.657613951 566009.704056826 741289.522269739 896425.443450739 922252.865733714 642522.810892714 775764.581806488 1382226.0289307 1175393.7492095 811203.125316068 1184056.6017909 1555828.1527015 1591688.38164595 1885160.8546109 2580617.10276838 836067.719114817 854634.515773651 1955569.63267025 1473051.24134747 987985.738395098 1030452.3860899 876431.846234233 795501.018076762
Protectin D1 813183.15897867 880833.024543125 872507.774028137 688332.881045396 780432.211972793 772419.737805406 875650.570589294 838441.076749939 677561.34285882 662641.044570416 691378.92900358 663748.87614828 1008818.62593224 864417.190787047 2059842.03703347 2169814.9399164 2589459.95295807 2356206.88165246 1696549.03527716 1950296.10456344 161565.866455365 214792.365253372 1569894.97861671 1676082.74923632
4-Coumaric acid 1093113.24362332 784906.449705248 835343.517481592 940876.128763786 1081584.25264187 873013.562803447 2153948.15754623 2592177.44450602 1379111.48958479 1693195.6360998 762406.133804775 782686.130813945 287216.965360225 261473.808892989 220730.17217573 225581.331147231 415064.512173566 299419.044915101 249008.519019959 240524.877148446 511286.666322411 522427.210829397 171937.546806714 199236.133565841
N-Carbamyl-L-glutamicacid 1367765.63118629 1299438.0568655 1201912.96906333 1394796.63963302 1384842.67737509 1281727.20190824 1809821.37060444 1060307.54822548 1408207.74656782 1916751.69684014 1405378.39825951 1074413.87578456 1808074.12817741 1482704.88286638 1361220.1556226 1252612.82226142 1518600.19915483 1472167.61408252 1508131.95216178 1469247.43299429 1584261.61225917 3032677.33911445 1717067.76295752 1626572.37680785
L-Asparagine 567741.310380762 725448.020273676 706626.18049519 608082.195781361 689057.739193632 717999.086199232 709671.880960048 577710.744922479 725213.317541641 717303.914428671 602184.08035176 566352.784878808 1227547.65879373 1174879.10209835 1087028.9265681 985891.729068679 653016.072554313 528542.664820044 3052343.37678389 2914482.40700522 2213714.22538244 2810942.74843426 1468402.83659498 1689378.46046896
(±)11(12)-DiHET 1817317.21227701 1472911.19456379 1396767.95304554 1365255.51779409 1494081.50776435 1641875.34033741 1450516.8117861 1555313.93058454 2225003.81716357 2504628.16669709 1598908.29062144 1400256.35167959 2718645.23228026 2076331.97549295 2220196.80797852 2171780.90903315 2366265.71273889 1952600.44574903 2661226.90937919 2991275.75226542 2134712.29210555 2344139.2969961 2663337.33944116 2548509.87082451
2-Methylbutyl beta-D-glucopyranoside 2209967.77401231 2347341.38277062 2372048.0014978 2362784.49614855 2382976.68015445 2308893.51021747 484128.552366501 466667.25696998 457993.929396884 580059.875556972 1518035.97824873 1698212.89194587 1108218.11630234 929473.451471579 1294026.45140618 1156555.78999951 1602194.71578229 1494297.53389714 3015848.03966943 2808458.93400333 1024002.84887478 1037202.70588526 1845962.09725898 1454308.51486925
4'-ethyl-N-(1-ethynylcyclohexyl)[1,1'-biphenyl]-4-carboxamide 89257.1568608759 77302.3052026458 82138.7267686249 79702.0372489024 78633.5562322039 88143.0623792196 90836.9875483523 90766.3548359967 79837.0376320542 84232.1581714444 72919.6303886978 72799.8210437117 85167.5545119113 82333.4802974984 87445.933365076 94253.4386424643 72946.1113095045 74675.8115611331 3010706.44864324 2109779.74772353 231644.927206408 278895.21885423 81488.0075998878 79337.9042645213
FAHFA (16:1/18:3) 230372.999725151 288623.809103913 210020.160566443 166304.71015833 211393.240168857 197682.929742651 244443.935733067 314825.250205292 301715.399135262 351453.492245069 251260.02531058 274687.970635794 448629.904304092 437670.47742672 198664.541505502 241798.433184388 340193.541 386926.132886765 2821504.32666094 2977105.52442856 2022137.49372026 2199880.39113472 377956.281200107 381413.061969441
(±)18-HEPE 670079.374572571 624353.887860254 653607.726042957 662771.541262722 631387.825700697 616949.976850575 913822.599525176 953073.726929854 824909.607965323 782628.71191627 762680.167454491 759554.866574871 2000925.33987502 2221418.86713411 734440.064280376 763259.446819121 875102.71722182 848702.202302069 2638836.75424546 2974501.8132382 1294461.20682472 1859862.7514903 1482112.51704835 1408766.7916328
13,14-dihydro-15-keto Prostaglandin E2 1191865.42116248 1252347.36323581 1094309.48560659 1212101.42938636 981961.191010511 1168098.01842038 1140966.27157111 1107580.71548106 1082383.16526101 1199606.4613368 1213953.24422005 804954.827355703 1925074.82069048 1099160.05856742 2594624.30241028 2432777.5604352 1769029.80568584 1720853.13859938 865840.216929129 955804.471922576 2787793.60738264 2539400.37619367 2191476.00706076 2149055.48700185
GlcADG (13:0-18:2) 1890978.25302628 1864358.24345132 1459407.08480977 1617808.73031518 1725402.3030012 1108328.68561164 1233833.32901378 1350289.98749815 1348946.06905837 1463448.14941332 1656667.78636306 1047444.3440834 2402705.82990941 2391344.00614844 1328052.39143558 1141521.26321742 1267572.9844093 1405385.13294483 1757141.4364345 1481656.25041667 390614.803567573 491926.210520041 2604601.36732787 1891810.517
5-Methylcytidine 1229275.45838354 1324375.81140503 1349822.28091224 1139600.03848473 1393747.17932349 1550089.63449038 1945636.75835022 1886761.93171622 2002245.88904202 1917166.33630554 1482112.83486962 1505350.85505697 2361693.87355205 2020403.36277677 2236812.5292206 1689099.24711326 2282334.61155721 2335617.14999804 1299835.49256737 1125633.25011826 762377.795002097 606914.687327269 2192061.80032446 2471276.48177926
LPS 19:1 1387425.20892477 1585832.70177356 1417177.54394421 1347052.72847066 1394969.60896617 1646673.38685348 674671.127889197 1291620.09927648 2579007.60686954 2776389.56308619 1378710.6206111 1522956.7398591 588385.716931468 529751.373258467 408107.62338608 662182.425947536 457083.946743317 328625.403992934 551510.076156671 531868.43157562 459480.603165352 537893.241695624 269969.701556412 252778.657488362
PS (6:0/16:0) 1521582.3897394 1634249.96879659 1348565.18059957 1433926.96270476 1662768.81042564 1472217.88101392 645684.370908202 848621.383592281 1933566.66857992 2659620.29778027 1557501.61778633 1326105.17408833 1086481.41665989 997704.967655883 790820.943323685 2316734.76366428 259038.03413695 228798.955922551 2273744.20838277 2354022.42985164 590165.861964558 566565.863620495 471560.580188297 440362.922060729
Ibuprofen metabolite A 1264945.51405488 952519.605998166 1236219.03423508 1691775.67429094 1341979.05118517 1444547.76514495 1620844.08413347 1612637.08013203 1589846.71804057 1586839.11783353 1001680.84364837 1079973.35117512 2183881.57180519 2297528.91459087 1618131.91244836 1960465.4070763 886504.532295781 1031896.0124452 1245353.08296955 1362494.66673466 1333228.01524712 985754.512765816 877892.539016285 1114530.62802489
FAHFA (14:0/20:2) 1779548.17349555 1682547.07697021 1695090.77064274 1743724.0741837 1932597.93332807 1753943.01069183 1266541.03269113 1319580.21185195 1474427.53889837 1974354.77402996 1381267.39467108 1498585.97024996 1416285.76098201 1533824.10891088 1636107.40168896 1096692.19140094 1604226.79631354 1813612.26839361 2617031.3253089 2712699.1411876 2582865.94356827 2545861.43307556 1548482.2823717 1121187.15863862
Deoxycytidine triphosphate (DCTP) 1891382.30278332 1598723.34018405 1551037.75283978 2014165.71325691 1760803.72474432 2189110.7862525 1180951.87921561 1065058.7258666 2092481.20249948 1789981.75437309 2044445.84167683 2539793.31930683 1895240.66385044 2088562.92793872 1858304.29111712 1430853.87357704 1397662.3059934 1380739.8112135 747808.65950356 575643.685963524 784384.813316654 875921.230173559 2220343.76098872 2337428.33007245
PC (2:0/18:2) 38167.6731468513 36462.3941310671 33857.5922608159 36149.4319577538 44019.243914322 33940.2814108117 27835.0440894226 51260.653908799 32645.4094001242 33649.416825683 35852.6664960566 44305.1101786505 35331.8134375565 27636.3870949896 28274.0907891013 27781.6707416951 25130.8475442076 23848.8947392725 108510.675810852 110185.708703131 2510898.82172163 1859448.98325055 29640.5411749914 32672.7433438579
Sinapyl aldehyde 67695.2094128104 61121.9267736587 46229.4543734678 70485.4378855861 64993.7053893875 58120.9620190709 50678.0489144763 44377.324396987 45860.3928646218 46654.7285392452 44846.6281121851 43951.2071288115 54842.1912731823 44424.4122441268 69881.6070678791 50225.402926231 44803.5508754991 67725.758912663 82146.1762050095 60145.8449770943 66614.9976472376 65905.0420224189 45737.6379043144 43663.2301207272
Uridine diphosphate galactose 486495.729297506 315787.673450147 479301.910640526 486326.330036212 382984.803972274 419122.831774737 323174.911513779 362326.449211619 173542.452100446 193095.818088634 426643.448159983 511008.313483671 152671.254269344 156385.725358649 395495.352801829 368754.659072947 171537.248960593 188852.211463375 133322.220856887 95194.4764432734 2461858.16837283 1224339.61054978 406336.772608756 271029.990534064
Sebacic acid 646466.963797509 596473.847215861 665210.354551072 657650.274338966 637066.415535304 678795.30357926 719340.280508113 799565.478937018 1090607.21885845 1110471.54232684 641948.263566278 738775.804096434 1465008.00396564 1350725.82554386 1884039.45639148 1233123.31368204 845993.573404595 717928.837090198 585376.06138825 855402.948404449 2294968.05112528 2575906.65477885 747737.16098991 644174.607871267
2'-Deoxyinosine 5'-monophosphate 875628.414129135 915136.495556527 929645.882242621 909697.902707559 970539.147718762 894809.289306093 597690.955506706 596293.223619155 1781133.88520603 1821975.91267708 822820.738126374 852334.975768703 1050911.03970061 823199.795579334 1008691.97022731 907908.74483069 2024377.20008991 2058126.47070829 2244081.13401579 2465457.2463877 1262379.65226841 1479631.66190231 1858385.63556484 2112457.08272073
D-Ribose 493135.082229117 557692.372310879 906804.499249808 805726.76954308 990178.598138744 1845031.96054718 838796.137670433 657676.575461095 389454.436325704 289064.845794861 1300003.99494212 2497944.08509344 705919.296316674 733905.986174621 664397.929816411 745178.533353617 316666.746980258 280447.327730151 318935.544395488 263117.272433187 282450.370013399 327103.467381181 295679.590694874 300968.506642876
2-Isopropylmalic acid 1538589.49638175 1442251.28792561 1368265.82087151 609526.696222042 1350696.86639198 1380011.72037614 686657.01180517 545889.499929663 203605.508150693 280117.119128884 294943.561333192 290432.943319875 1125244.81519619 1081162.27977595 284646.192991198 210028.383755353 209700.044321604 215262.130921177 433501.80485765 945021.164268916 391295.888185232 351120.182131792 251535.308089934 261514.127749227
LPS 10:0 642625.729863301 583024.869704881 741137.377288946 609357.284290776 813119.209337799 641398.045954389 942672.916957585 826044.817522673 1829562.02737729 1632522.27570951 977897.960678098 1053307.75265131 1837831.04077729 1566084.4590177 1936394.09053144 2044909.31154676 902448.21754425 908686.771698233 809713.214875657 917393.634051076 928278.759897693 948884.64526624 1084376.87990569 1546588.83370232
11-Ketoetiocholanolone 1334782.97890611 1253809.63377022 664242.88188346 1193583.75443352 1304259.76871489 330695.885047891 2254037.75255598 496042.307785664 842925.423198643 2425355.27132992 1204231.99859495 1387310.54157845 1938233.77313118 1708706.62259196 725271.343872338 790850.811800369 975818.108054408 960941.945758373 637240.491211783 602514.306438107 256626.377694356 217083.513273973 1410055.57319401 1265918.5240565
11-keto Testosterone (CRM) 484127.602138293 429077.514672027 470847.123665322 475769.003895913 482014.606104304 416135.78786963 437508.176502524 476400.682211028 1073435.93060709 1091198.42560514 643253.244705768 634401.049149231 354957.423161983 356182.109207187 421112.722905959 437430.204045085 537481.130868451 478312.757962565 642679.246392087 616771.0315 2296877.89389486 2451026.26667404 473886.748567344 500915.008067627
FAHFA (2:0/16:2) 1032033.88924059 917540.338446755 965131.079707011 895879.003680758 1010624.2353512 1019058.07305163 951008.997211054 962980.626796816 1165573.05815027 1287156.31772681 1096097.54217747 1282479.89547786 988484.432089322 937844.332888879 1835586.75037595 2002546.52045708 1253985.48035555 1132170.50053738 1455260.59790127 1508363.80227527 1182182.53245519 1082970.62674596 1241846.04974799 1105952.77555092
12-Hydroxydodecanoic acid 675475.977842647 693387.616739708 652686.453537671 715765.674804708 668570.384379505 675029.755226756 606554.144998592 716527.956714754 659322.203107196 622101.873790523 603386.629582329 685571.365361549 670852.425127315 520680.919317312 487147.30955098 540296.66099671 594566.844005101 619963.617757606 2324461.17880253 2393417.69952314 590728.383214939 632490.687836309 599814.841060462 614798.551581279
LPS 20:1 295614.037198037 286480.710635666 294704.161545188 279159.575441827 263032.08141531 274964.466451178 159738.464000775 281944.872566043 505991.624364832 413896.345462582 255209.41285252 253392.536352621 507649.588960436 418948.106232228 317730.36015506 593947.632681469 240082.185008397 245226.808242896 1147615.83762691 1403891.93452293 2239737.66042422 2384420.68654025 374721.687929469 322684.632016665
3-Hydroxysebacic acid 1510620.68915938 1522264.69196462 2389257.80449338 1568630.77916846 1586616.03489156 1507483.9490142 1764225.73408907 1755380.22907452 1545792.73473657 1655165.01964227 1780253.72954129 1775976.38849743 1780688.93746251 1784092.34209433 1466929.31996252 1458331.35753716 1607382.95364586 1506800.41907696 1840159.80358234 2094716.74655696 1594475.31908557 1708283.09773446 1937371.82356966 1552067.07216868
3-methyl-4-[2-(2-methylphenyl)hydrazono]-4,5-dihydro-1H-pyrazol-5-one 1227950.8346426 1270249.15703082 1228100.86667151 1299847.56685723 1257015.52314969 1271304.94654909 1232942.15638317 1316351.05122087 1335457.99788344 1412935.4949612 1395075.25055011 1246014.93064389 1483188.53798133 1426424.40765993 1430688.23887843 1289623.54091384 1135768.46452169 1243910.98535757 1181940.78272663 1449487.54543886 2184092.15815536 1557554.3397609 853087.242203473 752935.420116504
DL-5-Methoxytryptophan 50872.6349458069 54670.3664236207 46701.711863927 65017.0342090666 52352.6535526003 46056.5243862787 44008.2319933767 43314.6680799233 59483.8804506869 48258.5707128443 65625.7275499532 49312.1433602283 57859.4674263543 55996.946519879 59543.409155588 60946.883742305 45078.1736889291 44060.8613440913 2209378.06570681 2275986.39887267 594477.262277771 563359.749946842 49272.5080494909 48012.8687683312
Ethyl N-(1,4-thiazinan-4-ylcarbothioyl)carbamate 2171777.46262287 2025718.32678939 2090886.04611402 2086576.46690466 2256262.47580238 2108943.18846354 2080558.99101112 1830733.91838387 1289483.94191144 1385807.38140685 2141462.09790589 1999496.31273839 150919.571199237 171089.453504413 243224.593030136 189155.325534519 442651.306794186 502722.481010927 92589.7289825967 113542.798520602 313884.755942619 356093.489557996 144676.859834716 117334.062686919
(2-anilino-4-methyl-1,3-thiazol-5-yl)(4-methoxyphenyl)methanone 348557.007762531 271000.140130491 218459.73642097 269849.513026455 294558.135722493 225922.229892471 149355.142683103 283001.826038847 193132.443084466 159337.515257067 144620.927900717 147765.716550427 344306.333851998 332639.925964675 266731.931317038 356724.676389855 260072.911571427 206841.434109343 2070440.55614143 2256657.66757335 371864.78382191 441311.746352784 877697.011476662 820691.33546334
JWH 018 N-(5-hydroxypentyl) β-D-Glucuronide 920751.628801618 889593.417090386 1024910.31477047 963076.410206813 1042314.32381005 913187.291059799 1392890.59579673 1559134.80901034 351257.95886335 1568815.54088472 1172459.72150155 1018462.19116605 1859421.77952453 1901431.84267282 1212305.25103002 1164746.97634291 994906.747180543 947142.295758464 426803.197627251 402986.029282468 237059.997262535 193158.209262741 635134.40669814 914574.952826544
5-Methyl-dl-tryptophan 77511.9115185566 80004.9526864941 91188.4053424677 95741.105238112 100076.581274502 122475.766054636 137332.994719624 53754.8342136367 52360.7841801652 80778.1177977263 65116.9290709593 77576.932800879 49227.8935055627 46927.5597414351 59333.1650452457 61634.1466970709 51116.12544 55787.128709266 2089989.29395716 2180925.21669918 543632.706205027 721612.234303638 95032.8468213527 54553.300744616
FAHFA (20:3/18:2) 1158275.66623617 893767.360488708 1053592.52224038 825663.41225088 1027968.35682761 873292.506738784 716595.425546205 1109485.36336372 958025.218789109 1503647.40165419 761874.099970992 957644.041826942 1585950.28010045 1164145.15063508 842458.719950487 1085103.09016214 1135059.60616308 1073596.40601237 1375494.5862052 1144708.85305795 1341232.68821508 1262330.58441019 1892891.96981094 1908159.93398467
SM (d14:2/36:0) 1307489.33160617 1570067.04556456 1209096.68914375 1241840.74738203 1215533.09484867 700328.913431848 770521.377426554 1082500.57352322 878078.721936737 1158352.14861312 1543251.03923892 1263432.96060133 823751.663036104 740598.596493156 812397.558138173 1096806.91022693 879301.350352753 1394857.82043755 2006114.96367823 2088339.45946259 497173.252526812 432811.966289697 1083330.5366838 542398.20137025
FAHFA (2:0/16:3) 1194562.30052975 1000500.80804468 1040204.05706929 1004575.01164384 1060671.45728598 1065223.66198616 957737.537379598 1323234.85773426 1931417.04151019 1911158.87799394 1202232.27059219 1118374.71102039 377323.329915498 354346.300036367 931664.360561727 941562.287494993 638590.963552539 654736.203640156 281744.365715125 395773.49157102 163455.725261273 133267.856553464 150736.17805556 174748.906115527
JWH 018 N-pentanoic acid metabolite 545928.413906289 523352.050094119 610623.437954451 511900.809270337 471214.591093533 526241.756459893 40330.3065978244 47419.5896079566 497217.600325581 655289.83183308 452414.766280209 355597.906693973 1170794.25588131 1025753.22378731 844227.30272812 1125683.87202112 752120.739170434 634280.178312043 1886218.06253413 1781836.42312165 1940826.13720282 2111133.44435373 351966.138528497 347302.519356322
23-Nordeoxycholic acid 1241091.47696169 1088315.92361666 1091751.05915104 1117260.69767034 1182319.01968758 1080032.7874234 504025.756226873 523180.637155522 1203164.538 1339996.16574504 708400.086819745 714931.013574224 384195.617995856 359823.132453666 1021500.26157672 988094.721623577 821936.098494177 752698.067619537 2103473.08799764 1993621.29489311 612051.144044441 643152.087687096 891893.882196122 925859.532852949
11-dehydro Thromboxane B2 549111.368515708 449983.770448823 492226.871445098 355089.087490426 342432.966983618 433298.186618329 448488.586938842 530782.026185496 280867.358881092 400983.462468245 673487.593359228 591864.540017728 1065590.79706744 936224.723132399 1205062.74211991 1551273.65089874 740330.105655928 669116.083242803 1177893.57335128 1112710.44786597 1863077.64418347 2064110.70992496 1207286.15576995 1280262.32644054
LPG 17:1 541813.581485279 477832.35180408 496401.985065102 506138.095905052 520197.12883345 519659.865572862 574232.249534374 611056.970929984 315525.512708395 338273.239916522 648241.128342744 631843.414494143 408522.498537896 384036.654410861 501611.509794446 478002.598396832 430258.648622004 356752.598365351 420047.831991821 475962.000774409 1928344.83286044 1708805.11700724 87740.7599795804 165263.881024081
4-tert-Amylphenol 1361894.00076522 1164582.9791851 1077573.0039314 1042098.36270619 1348278.26471798 1106344.64583392 1439076.38812722 1292629.13164313 1462196.15375773 1377383.36516997 905833.244150228 1038528.16396007 1849388.33375957 1508419.60261333 861290.872835495 1170585.7045707 504425.676461272 544277.497679911 647959.327477814 608556.546071621 652777.030267165 579927.6442 405603.260178892 323608.270156299
LPS 22:0 1226777.75867142 1120043.97325989 1011725.61412382 1119690.42194935 1089083.30809749 1145706.44216288 592038.923379998 781153.231499754 1677032.2017808 1982766.92338616 981099.892018157 1121906.64969843 188431.500331217 143939.999805935 126820.500698063 216519.785305767 350395.745651448 305693.524234948 330496.512232243 374588.325288347 317611.462061884 348697.456922018 140911.822891176 156113.575918916
2'-Deoxyguanosine 5'-triphosphate (dGTP) 611782.828309178 555651.926667209 564377.780579574 675459.699001165 483319.142690483 573000.760706128 504484.691792112 609072.441786048 860435.02684973 1183261.14929406 722228.979430339 565941.956191044 857351.910548572 776177.404469643 840752.030659563 841896.67778368 797308.532608719 877395.253608659 434379.214064262 448338.955085624 375908.962076425 304494.794584417 1794847.37971437 1551096.87361845
2-Hydroxy-2-methylbutyric acid 1311649.55004833 1169139.98009761 1241577.22649389 1229707.62314341 1341061.84040451 1125969.19024914 1256908.60715688 1185763.3728026 1301404.34762755 1314223.65288639 1069271.00310806 1068550.40398114 1255699.55063879 1230595.06436894 1099676.76956549 1118976.3067536 1568046.69183665 1504866.54692497 2007826.6516511 1862367.43107597 1126793.60027895 1027021.87712004 1425806.41763819 1377095.9230832
Oleic Acid 503804.116639341 975549.849181723 578883.819213136 406121.852327966 481277.296800854 794842.326137941 344374.964124403 636082.509218575 476552.267917096 725117.913182291 565570.427595034 518919.599073782 484570.04206446 593894.945452569 486860.400457666 630617.473376292 875432.07948555 926583.344808357 401258.207127529 806916.522266502 1895510.15777047 1109504.50479427 672474.764905772 572479.60691642
1,4-Cyclohexanedicarboxylic acid 1712919.58998129 1979834.43713766 1909428.16781049 1775963.25525709 1966417.5757689 1856760.09667315 1147838.6072378 1216878.03121473 1340626.48656706 1537053.1679195 1468255.05343057 1414333.55733284 1007985.84441897 723988.940377362 822901.836710719 955078.46249384 1030681.13632248 860523.239005585 712712.185973838 673742.164722033 516416.201866799 484277.33439184 756551.286336604 594997.304573992
Guanosine 5'-diphospho-D-mannose 172392.195004493 148708.399019892 146741.988674805 175413.038876242 153465.974411117 158641.584490828 662909.496980953 446624.223147506 168338.281635063 149416.346407391 693045.51545269 675175.459616126 168327.833934134 152651.648318422 168191.871830907 156044.858141021 1641641.12211114 869736.744891814 116494.847414316 104533.643916116 131684.567647276 137365.458327076 137192.998232024 144582.618677177
PA (2:0/18:5) 42797.5666808395 40275.0966469452 41885.8576824741 43102.2769562011 44833.1663203179 38782.7022329598 37470.9134019374 31308.5761772461 50437.2951408524 53734.9084268162 43177.2347668275 38106.227365402 49057.4074601544 42930.429275325 52579.1634579983 48336.8890710069 41803.5753265618 44608.7647328732 61338.7902117595 63798.2084197236 61857.5508274933 75047.2108854319 41402.1520546212 50637.5562246452
Adenylocuccinic Acid 471975.471574092 358447.220622564 403745.044218861 259013.7353 399091.694152038 342670.465325283 439690.922489618 600606.750573236 261736.034266673 272567.975585682 405579.913729513 459984.054694463 395288.149025814 448486.657085824 477252.362239476 586146.830541512 191423.293994139 205101.673488147 573507.86001807 494812.489235494 1379369.1318649 1921221.24968257 684437.832664967 548130.707575447
4-(octyloxy)benzoic acid 302434.365645491 298433.268127355 1960542.66886234 346317.448068614 266266.373402781 307334.249722166 243610.039064248 245946.184724741 281856.512090207 306687.109115685 307200.489672901 304525.024459512 241943.505881805 268209.849835217 206299.494309483 279905.19484877 222395.631267783 182873.654381148 280965.89517637 312133.813165792 247612.457005283 344125.669969702 240717.160529026 262228.268789302
Cer-BS (d22:3/42:2) 197551.725270042 161466.601763325 53176.7938519992 96084.2425203237 117326.014145506 97765.529747944 142464.663792292 129351.397187118 179370.683371939 143698.717023187 340032.825313315 303409.168715357 638104.573688806 668717.450743452 350519.021864937 388934.320883026 200929.302818947 157189.376093115 1603664.45544838 1909052.52649524 872000.638563561 947876.330992997 441624.618810948 375672.403221038
(2E)-4-Hydroxy-3,7-dimethyl-2,6-octadien-1-yl beta-D-glucopyranoside 252348.226083323 194094.453335045 258000.41597605 155466.308290178 195264.6421 188127.648529403 208098.177907721 246265.056860283 373871.289616637 438251.775113945 167998.954957641 207582.474512999 443405.864586525 366267.59831502 390901.377649679 305275.240193544 438222.360209777 391684.88794738 1919764.0546071 1830111.46811712 171812.345288465 153935.021831212 291775.779844692 134885.047618155
PE (16:1e/18:1) 533842.807474844 283044.384360762 665498.484460459 177819.552946905 153936.015696302 294227.370239797 87583.2375634384 187159.799338772 250624.64083461 248141.898411804 525063.041764906 684128.137400613 564070.221423937 130176.072649467 282888.61827546 308251.446917169 492510.547277052 568257.829554144 374652.125446794 1043726.80082455 1779274.25261924 64387.601389578 72955.9218877938 1024410.4062278
LPC 20:5 304842.112063479 284532.534826028 275274.541146388 293111.764765392 353005.859399701 385584.763291469 216512.782657167 262622.223109163 149352.580740501 226086.380950845 242934.267225676 294440.183508887 747980.600611823 724009.689939602 112001.043818877 217183.676060079 87262.179249627 61297.2883547302 1378686.43842179 1424332.43894644 1520555.64 1153129.42529066 1614854.54079858 1629832.62933126
(±)9(10)-DiHOME 1528155.2318518 604012.711340633 797132.50749495 682041.050274167 647087.854741809 966309.596018258 744108.887768677 832236.617364112 670995.946291927 689155.408467942 541478.690377441 746522.651862684 925967.454490301 848488.727624134 411379.432781218 579961.221282893 418923.099691622 475179.997378357 1209274.52851837 1807806.61455596 1412452.02774391 1088334.08016541 853151.156468852 571558.427911017
Estropipate 90394.2411384988 95917.1285104976 123752.559090951 108778.507461165 137269.741525194 133723.785055199 154316.183653355 120224.510130333 62047.9351653883 63134.9473068845 99642.7197459664 109963.687091093 53157.0835933339 57284.7678590862 437106.186942037 364514.002045871 41256.9460986001 36297.0329787948 1304081.83790175 1805391.71309069 979908.336080632 1071277.34607519 235746.565766322 235032.578417931
ethyl 6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate 666548.425654486 650258.039133465 692249.129118239 664355.156071576 602209.321658586 462740.4487 962808.370225631 389435.484136837 718512.599039501 469194.131834604 782705.499964132 460927.901713415 735113.391301794 646247.313921598 1031444.15963661 897045.322737038 412300.971314625 654501.705848375 1112487.00228867 834214.028637116 1723359.65036769 1798147.58991664 660446.784543134 627181.470338124
LPS 22:1 812037.253810979 828749.363090149 910190.035006004 843673.722344611 778632.736284422 848595.523080109 643619.854818072 722206.496737114 1647796.20723858 1562803.1234207 1020699.45709958 791635.4299 124578.908114721 151710.442057007 88058.3515285279 155828.391508115 189678.336892013 141062.324540183 119615.558790572 197011.31312987 1318417.26808215 1070456.02387901 62690.6470789331 35192.930569026
Calcitriol 1796382.16983155 1378008.78640681 1689846.92536923 1577577.74251505 1582746.833 1820082.88435579 463145.239295204 699728.292949458 946556.780597945 1000131.59438944 377362.193041812 469425.555023231 183801.921629023 192053.077412774 45320.1383439397 78345.3366716226 37942.2510059428 36530.7409978768 94776.753911617 111562.919589203 35256.5488068836 37101.922315564 89303.7682235713 92918.0685947505
Syringic acid 1640810.92354478 1189119.81411654 1418942.67142287 1351018.23179291 1379051.84968787 1288241.32124953 1040832.0428751 1047347.74628749 884734.609023712 928357.303313506 1104586.79570726 1242906.6279565 1632463.44339373 1341820.71578104 1032305.56216381 625520.642509687 124513.337354188 180134.458022837 1791831.82145616 1672811.12964195 1160121.83526976 1589885.1936785 348064.777891138 317775.732479296
Prostaglandin E2 1004405.02668779 941692.700858108 986810.542780046 1082696.57519161 1148201.40231535 1056620.20531003 1127720.88378273 1010298.79799598 1367363.32043508 1378519.51615211 1227108.42826024 1221078.1190086 900748.270301053 828848.586162911 1612393.9814264 1473043.81617733 1231111.9034758 970798.216111498 1476799.27905886 1388494.94796824 1133495.49650504 1391525.67455844 671540.838648074 757869.190908603
Phenylacetic acid 353790.462530968 318509.427271734 340042.504627453 439073.927263226 379097.833230701 389662.93846721 411548.601626891 306969.141592253 332078.300316957 405061.970157242 1759196.45942922 1750530.84650379 261201.884941736 251243.83991763 312516.390297079 311433.3654 262556.88775154 245510.16033149 449347.150384892 356231.778765354 381051.873215475 493600.369173467 313207.011249641 332676.764917334
Geniposidic acid 883084.268779578 818489.89637207 821023.08593883 717503.526558809 604520.532591848 507715.351000155 710245.895339043 608855.655607182 1136343.15497489 770849.012110264 749334.60217987 567355.927912749 693031.816977032 673071.150496011 742518.197973777 784051.31194301 1424206.52480819 1066941.33443619 553465.040211941 399716.230537687 248436.541527034 251695.226364449 487810.710722773 564283.52860635
PG (10:0/17:1) 361169.751145764 314988.879367025 449840.515332793 308683.895113234 378482.257489175 390850.223449632 299270.727856672 459903.916024829 449487.427011008 699740.53077391 517674.447955666 597236.719175343 353182.46000913 325806.469307724 215841.230170445 282908.318039536 333893.558578105 255775.780013441 1714560.47986586 1681387.89180022 697514.274723928 724530.645619955 422359.109535333 274821.678467857
Linoleic Acid 578377.562485055 574143.66720099 525829.355792724 484677.508507347 550021.591069726 636615.96201607 297738.284877642 533128.560007456 388033.350265347 420807.053791692 302104.675112435 399535.392266932 371716.994846458 355568.923014407 194802.671678015 311321.359905446 312775.282220286 271032.101099806 1198093.38113534 1442028.13646664 1620511.50518469 1505778.37663441 431829.461329215 555705.100185947
FAHFA (22:5/18:2) 1427160.81998877 1663050.20561813 1544339.24323772 1535880.689 1661982.48577269 1691251.01178206 940443.916191381 1141752.30904574 1239485.21378568 1443001.68758091 1302148.99041821 1439717.00313273 668121.211611103 633291.988822581 1051179.80004366 1185129.13110143 1306470.41370898 1342832.0658254 970432.316061502 910514.230626258 172428.012827799 189083.164750304 468006.399303313 509100.748029595
D-Phenylalanine 796262.590801061 494882.480606846 643050.071552343 591942.755006535 616341.893810533 722002.913760524 530868.356619178 447910.901739347 666389.694604515 571268.626742103 663871.144266105 528875.759609104 709167.60436591 689602.099824573 874277.896572907 739431.09712146 831002.207577811 711702.451171124 918690.827885167 857799.321903594 1018103.51882232 1447833.95578073 1460834.16744062 1083079.28088962
α-Estradiol 52840.5730599172 52352.8246514391 57533.9650131565 54548.9695635006 59200.6557847858 53407.98506 48691.6945723308 46342.0740524144 52097.6659835056 61188.9778201553 52790.2029002088 50962.7317127124 56397.910760358 58755.6517285565 73204.7960130581 64763.5552377319 54309.3684214748 55338.3092104397 73271.8449374049 68403.2134356085 76428.8358057888 77598.2685180557 54073.5210896892 61550.7020770593
PA (20:4/18:5) 1012575.01890876 472257.6701 777040.900157601 799320.83290758 892404.410026483 720931.828007056 602781.318550781 595975.931495822 483780.53496864 492779.493654337 346613.379918071 877752.441252338 667803.171446439 609999.475784645 948067.031071413 1085925.24749325 1090147.95672634 961184.874997736 717731.903985943 811256.209801282 794723.439844465 1149442.43114439 1427001.98532095 1186265.42057223
1-[6-(benzyloxy)-3-(tert-butyl)-2-hydroxyphenyl]ethan-1-one 972158.339436581 338504.331786202 340980.625696571 386302.314244863 272170.385181947 275274.468849037 349380.93559972 939901.913586275 888855.85713515 1560287.24823833 573541.487254954 581258.910470081 363946.321662937 232349.163953644 304585.95749135 201161.330329229 212549.014924468 438915.846299468 504898.328140973 223934.18983879 162624.195409807 183529.920928475 222917.482302069 369109.678005966
PC (4:0/16:3) 740036.763346019 760228.125190426 759851.39132948 879998.105832359 740322.242228546 927444.650368529 759351.044896533 775878.309893511 956298.847877809 917290.426941829 649026.642233467 646750.790567571 1031692.16663964 966176.677788318 1221567.81337894 1305684.36597661 1079288.58778284 1229816.5314152 791182.901714845 995267.559346792 364571.84181234 390016.778255573 675145.434310871 569667.04322023
PE (22:6e/2:0) 771482.608244454 837942.287614031 773519.823484778 744477.537345812 670814.636983963 790477.027903958 246846.512998225 520133.685342691 214098.559838517 282826.864684978 337058.111892304 365786.894639402 632827.562894434 740727.90980626 178060.846630845 496089.975054734 115990.374496584 85918.718485396 903882.709095978 895751.965712618 81225.6098687986 90966.1159363874 1327490.70260317 1367002.86325745
Hematoxylin 45465.4107155896 39361.6901647763 41514.5721453931 42777.8560265081 42256.10158 39311.5428861971 39120.2559641378 38503.7259061734 38272.298732927 40399.8106557352 41384.8342549002 38815.4432985836 51433.0404368057 44749.4755980209 51317.4024991061 52028.4172837955 40071.3596804383 36755.2386358813 65222.1400635907 59743.4942176023 73508.7523404654 72133.2588951026 43167.6842212888 42680.0993975935
β-D-Glucopyranuronic acid 1483116.13280555 1051261.60722575 1072997.28848644 1246890.98849451 1210162.85896919 1271612.66471785 1417991.89575065 1261264.305 780921.362739309 855092.987379698 856384.258813384 1018209.7789466 692348.650957462 831214.868960298 991641.449832721 960552.490556658 807400.425904226 643765.73861473 768897.302897453 1040303.4949136 909969.350475606 1122728.06990425 717073.744096487 765312.472394028
(±)9(10)-EpOME 168927.882762221 146068.100377342 180365.109949355 202915.171662721 154159.254175027 155410.249094687 190517.400731334 142079.083010829 205200.092997074 232010.633771967 174600.726621435 164944.651760618 174874.99693851 204608.66636256 242854.366767257 232479.473554592 250869.136096713 177560.33916181 1550390.4730353 1352164.9176111 491431.967673951 483555.252838879 211441.89682121 218502.539990592
1,3-diphenylimidazolidine-2,4-dione 240421.951064484 208758.963272542 195132.021100993 224388.23990318 257453.551912223 196333.684369747 540615.139869758 552912.858366522 362377.516918588 367344.538718966 256617.869939293 200040.885956102 462105.591171872 355978.899754544 248219.343180776 229119.355226885 932402.583673462 859176.068065135 302268.919331456 279083.559972249 187105.851672525 117720.182029456 1116172.46507587 1336784.75433057
LPE 16:0 271745.122423852 494754.24737936 354843.586428038 228230.219390982 337897.911402114 544913.567726757 220863.330760174 266647.954406604 829686.40194072 1153763.4404464 327892.419985504 320632.624158998 433401.589507731 628926.24034015 454110.919348495 768647.030875881 677810.283838483 789609.55731469 226643.827420666 489133.412310638 1448634.82857414 992222.635247166 1119332.08618871 746413.812242697
FAHFA (22:5/20:4) 437384.119900967 379666.9398 323468.228293516 380018.220009428 431855.856240405 374890.984104804 532247.663958789 816755.97980382 326261.947049208 470927.98685297 536609.079896344 551003.339667922 1014201.00842772 950689.506186906 265093.704144165 564180.812741145 604685.306916299 504672.296270525 1521496.21611204 1492370.15818426 838703.525366188 867177.115602873 1170403.66657816 1120232.27527323
trans-Petroselinic Acid 458452.476535169 429657.055367723 338151.79715838 262212.177840807 229634.610584563 246068.889999959 318792.662714942 351294.638580268 552605.848306227 506113.164479793 313218.210109727 348517.127119559 456555.785037078 383276.854396378 239671.272941258 349740.52375086 561457.696815192 467528.293816043 1351760.8212253 1391575.39266167 203902.418147408 186090.052541541 565273.65484376 502405.052107799
MGDG (2:0/16:2) 39429.0116345764 35371.2288755959 36456.1688078187 38672.594701132 41270.4355195169 37583.91908 32994.1584087041 30471.9277443599 34305.7955761206 39658.2859193016 42793.8381295784 36106.2253585761 35172.4105891804 33086.2247548531 37023.1062212859 33314.0677954624 28687.5677702637 24860.1125310418 38521.2003914589 39233.0507874494 41157.4157143213 41429.091694385 30773.8627836061 31250.807639011
23-Norcholic acid 1357072.88897608 1345155.37706887 1399342.11677345 1213059.09480757 1249477.86842932 1296103.72641314 344035.291521804 234016.845274323 466295.164116549 523687.492162748 421485.928633894 524768.73567203 227065.474772459 163053.179484167 665418.364789625 663138.793636355 299097.566541378 254016.879470838 1236454.10459723 1285595.52511915 612804.324956481 612214.715908928 443749.38479605 421680.844112792
3-Hydroxydecanoic acid 644134.955598351 649141.540752696 709905.93214908 650208.80362141 627267.468061463 528906.278523756 764095.427173456 703256.382871438 629832.149851018 645148.068638774 870419.197979007 839065.277915063 1075512.96549025 1129178.88068218 1049466.93543353 1026859.7730306 791229.006436421 764547.211746712 833383.010183956 809995.275230808 944264.212096323 1020857.66526158 879792.098085478 859780.662462752
PI (4:0/13:0) 357856.471423016 401281.253208257 404660.761568456 380003.747704085 431400.081761736 370445.169867023 267069.842743316 278903.286464113 298877.994538049 305390.93491752 512795.313096658 526650.043077647 917060.675686986 783917.276096069 1222303.27803243 947834.943736611 602449.02859548 510489.184610825 61353.3768164558 121142.245245784 360784.12496211 442341.347587268 319669.367769771 193239.427089923
N-{4-Methyl-3-[(methylsulfonyl)amino]phenyl}-3-thiophenecarboxamide 1068997.73978597 1130587.27218677 632846.029361862 1119851.14277587 880948.829150124 638090.189177019 455573.145857917 1063715.44899443 1111699.86033148 864987.45413868 909714.714995164 774243.35751733 694624.591734916 657557.976177882 484963.634946393 1082987.71813211 1104986.63697575 752535.974973699 319671.103671143 302954.379110854 360381.69434106 356236.190437538 322154.814840125 623335.260029803
Diethyloxalpropionate 767862.314800798 754086.893016782 892554.157488077 789311.108342008 924070.523289435 683971.022553997 709935.767954045 658446.219248513 814589.749285385 573646.492593667 793453.170567413 759870.025740393 564601.988568887 637220.586263732 535545.307307853 505598.413003339 651706.032658193 574180.063519052 1208280.81475805 1307613.56290411 579714.697819581 650375.681191212 702698.151311014 706452.97586296
(2S)-4-Oxo-2-phenyl-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside 46364.1382587033 42263.2497720212 46065.8391321288 45306.8139764194 50468.5205170859 41988.7936610707 47448.6080820572 40223.5286802043 43957.2897123972 50780.0694616354 42852.8719833583 41543.2308609195 50526.6935259154 51417.9537009722 50498.977511465 83442.3153987776 44797.6512438353 39749.1337722486 1006464.61957914 1288278.613 208772.205488656 272975.790096588 64647.8019873084 42148.8034199543
3'-Dephospho-CoA 599388.599110066 501213.841541083 621781.691517692 639275.52403766 490621.167613865 501033.848898646 315463.656149169 381368.228491372 50024.7033026225 44869.1614351287 509929.36996066 481465.475410893 390496.364576485 311871.329764154 289413.260840703 264368.894208486 365863.676178204 341697.130878134 1289082.66281251 1176062.08944794 456868.406908463 546248.970820499 637951.4747 671606.218155906
PS (11:0/16:0) 305907.994155816 244769.370667167 262927.988798318 212656.066566348 251328.725683148 296187.203744975 71930.460805968 128794.800064674 202832.553034352 260709.478878029 232979.994266758 329961.592652376 137762.272329774 161072.647946928 64455.1816567997 271110.909660865 66845.227044067 67549.176391895 718487.177131541 661401.007775533 1098397.96030115 1273641.83392958 187857.931086263 183034.594135324
Cetirizine N-oxide 69357.1344586579 57645.8407256856 65565.6665050976 60953.6894558324 64643.5937325347 59625.9064966817 51281.2864918808 53770.9933525271 58958.4725693725 64833.8570584535 59824.3475149322 59860.2825256947 68979.5611355508 66125.858878236 70031.1250407681 82209.0621811757 60387.6154871534 59015.3618809135 107335.416985393 92280.5463142583 85442.8002406781 94055.4889262558 59750.3603452747 57721.692746276
o-Cresol 1101330.61213585 1068197.97802437 1092836.52784387 1058059.64907963 986915.67963257 1114695.51902324 1091936.01404981 1062772.85226332 777867.670044724 789040.596111478 774485.633508409 801042.2264 324736.139605211 228183.55044873 300807.393697035 324112.644488594 586224.389842839 466204.315749482 160085.625676851 130569.969607937 281552.163148703 185133.555010787 161515.211582191 212811.745909079
Fexofenadine 237363.880263563 158175.809084617 221208.113274696 172618.865330097 158544.004135811 192136.134702331 199377.437708727 166989.443547914 183230.318756548 199315.572052581 332164.712257032 214244.121829618 411212.412316684 358293.036138135 330238.557256007 554894.122428456 157081.634701135 208290.227587502 315592.196820897 361795.353491128 1203037.76394077 1162170.80536692 242017.555159908 219742.098060762
LPC 17:0 616875.174580796 801952.556813213 499104.241382451 418378.178664181 499022.564548967 885951.817180181 288806.255787555 335748.427983009 1122532.86273195 1059105.82713002 537912.187827613 480235.923202417 614900.030194402 780419.122051632 622649.108441551 654288.138062836 535042.980899656 534543.013786362 391231.510924508 837187.257938574 525383.25821474 283464.513772589 956375.456205553 737654.80340256
Dimetghyl 4-Hydroxyisophthalate 842303.470638143 886958.014649898 873896.917422787 911219.896943841 897828.455728191 851740.241693034 742652.979330695 667056.55743141 579780.399288832 560245.94833038 679057.528317713 759797.43843325 604922.453639635 521806.253798028 538792.051864719 548620.116463154 862829.012274011 788268.722131391 798150.861109882 779619.584923942 1160546.85314176 1147650.62947641 365569.296188305 411674.529139207
3,8,9-trihydroxy-10-propyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one 484294.94558415 534305.446462223 583038.605420997 517064.477299256 447789.439715777 601219.544330837 652422.924455359 732292.25080125 664243.599881741 591379.461248161 533083.371385437 632216.022592183 978764.131294302 764320.130376088 596319.799002782 686694.309118934 991995.342756866 885132.456263241 755666.783437498 881563.917715519 453642.354311258 659421.308131166 761960.509881886 1056437.77881407
N'-{[3-(trifluoromethyl)benzoyl]oxy}-1,4-dithiane-2-carboximidamide 565413.355330433 479850.616407244 529036.474795596 562506.81915577 521284.69361934 675174.738684223 375387.296774532 343424.981786613 639976.984500689 960217.740732764 468293.427449062 532851.1282 555582.723787363 629375.875287504 526899.062032209 430683.367981682 633484.714317533 974486.802379932 722871.817496846 840735.748606466 605404.613643658 620516.843290602 611182.646068006 699955.441019201
LPE 20:5 184326.665324627 224085.615978305 198798.973067868 181443.385090766 216849.697295953 187837.799501955 95709.1629626283 166525.618952352 109988.121953848 103860.95294823 217151.376089983 169192.018249447 451386.11701906 355835.457248432 30739.7495894426 169809.473145831 38460.9041040254 24603.447785329 1096551.15579468 1181543.06824577 737755.724905074 691861.571861226 651449.99947886 649319.622256338
Homo-Gamma-Linolenic Acid (C20:3) 682765.548396361 757844.320480954 641987.436652968 699312.907026187 667110.486335721 717197.871414991 636047.623226572 849480.383509119 677554.271070994 827710.81895353 1058636.95144366 1175715.64523081 755046.408834871 863256.566559643 476742.273996374 673609.846855074 813180.430153314 841804.051876805 1054718.22911072 864749.909969702 1006867.65533307 1059280.16116543 980181.4443 847162.72871469
Lauric acid 256089.55347999 215766.588477154 190262.994871739 265469.90455617 266379.728655451 364942.314521401 297377.757279147 314931.165917944 227090.068409577 236862.391350568 395472.694005596 281905.120898384 398286.340823135 340497.661148271 202700.713047257 261705.336652444 240106.654172323 261556.895472977 1177959.18494415 1149385.8912198 198315.64885415 210253.481253279 189676.416477581 219577.583743104
PE (7:0/16:4) 116892.409507073 157984.100135356 176584.950344123 221005.961807539 123697.828720006 143341.827495797 182010.749906938 142103.8273 171583.148281003 151941.668440381 237128.908005252 224465.285224511 592320.391676486 534253.611571408 833491.389818529 961598.203897354 263388.625698819 210943.033949344 53075.4938215458 55732.0340211908 301792.154065301 406465.860636665 251580.870646395 265219.201690575
LPE 17:1 83941.0923513915 160740.044115689 107315.213623456 64306.7742324176 78266.5020634862 158362.339039419 42278.0757384916 78583.0445921082 190099.002828172 240254.888908518 106781.098057526 145446.79228301 234766.55336944 265740.670028619 102125.724449359 260062.640485827 144398.686516693 118125.543680014 172355.843127354 305458.173006711 1105426.05753063 693696.056513275 423847.920554951 243252.454082706
PS (3:0/18:1) 410891.15427824 540873.903157426 407774.547820926 513494.434222465 639883.325636426 537149.779762908 113424.502341448 409032.888565266 562368.697461793 896140.216120774 402762.262290041 439406.5605 542276.341002231 460389.984549292 533519.077991158 948714.295215225 215145.705586316 117042.547205973 804428.8596 836354.990465414 72614.169555999 84833.058758341 287845.115659691 298016.389578117
(±)19(20)-DiHDPA 301619.417971224 295120.369309709 253523.912990735 286711.18395823 313964.642557165 315306.891311681 219349.971556509 294868.058522173 299989.399788553 368015.864070441 246994.253450935 357481.840361861 433341.410972693 409362.950266992 223482.493477263 518432.193779909 285788.442037542 261916.678123912 554906.098388195 487985.419519453 1090219.89636804 1119279.12528302 473552.293916461 455800.091397966
2-(3,4-dimethoxyphenyl)ethanamine 781824.514130967 784006.818366104 769750.640659583 827413.841264571 746302.25937038 739187.371771187 510091.887308364 634013.219074243 818159.28956197 829259.774591946 651323.350222483 707551.548113719 820545.347186305 886507.628617769 471717.444130883 687017.310839598 722808.459321584 911625.108767506 998190.577254068 991870.651399344 591405.391318524 552669.867058847 485124.335486355 481973.780594068
N-Acetyl-D-tryptophan 410631.780021679 353601.82099361 408994.897729733 412607.772645253 411216.740179002 464878.084079963 144514.887311765 123636.131666375 96091.2107502043 141446.728759668 98516.1587615619 65110.4898139737 111218.748897339 109263.032154129 208595.684329904 181422.016405844 172214.023799466 137848.072389092 757054.101141688 836363.516757261 1062795.70489802 857848.052857078 75846.7668631366 103316.906613644
PS (3:0/16:0) 530203.402212263 472996.088354886 437296.489269177 400399.771505204 573430.571095677 436154.053360317 146618.928424183 253664.307322676 846972.107143043 1092283.60376757 549594.173786226 457947.058119714 374569.936537675 409959.179891936 414201.252256592 759027.774373521 88679.2133674977 71957.7847898172 433210.603784096 596409.013351428 168944.593561781 123261.409659851 184534.59808474 124972.503066314
(3beta,9xi)-3-(beta-D-Glucopyranosyloxy)-14-hydroxycard-20(22)-enolide 280057.837273579 317530.88023107 392968.345663638 393484.396124759 387018.335905914 350475.194834036 178795.405055326 157664.500246632 185453.345260055 195312.602427159 533052.300723261 491099.479656555 104435.151738646 128057.21671484 911759.686917009 909301.389680716 125695.887 105821.176751358 635147.255446986 490167.701394848 170399.153585752 92174.8647973182 246843.371832978 194989.119432242
Sodium Dehydrocholate 53204.6167344811 62410.927055859 61180.5176403905 51150.4110796505 69168.8726823644 78907.1787748907 48482.0678726982 55147.3805189535 54010.2233659435 53524.1066451725 51593.4536745797 57311.5248033255 81381.0455173816 75041.6827640986 55010.1003695464 44620.3710645482 41603.370286929 40641.8461460284 1103276.92947941 1076860.158 65371.9795144817 80936.8397532997 55226.7056635269 86500.7047617676
Pidotimod 60271.0972277429 57211.8049830813 54723.5096825201 52989.689175556 53515.388356236 51803.5782983786 181313.273450561 220808.55131251 51632.4313898441 58771.0302652521 89027.0505147253 93450.5611327435 53272.5172512694 59711.5954104709 64637.1905042215 78214.945931925 108290.160230672 152470.577957689 55171.5573804193 62293.7063207512 65232.7218797569 90918.8056348867 648502.49336364 949220.932760256
Tranilast 215066.659553846 167412.537228175 244011.609695289 185829.126152715 182788.081087888 190645.184367607 186714.025015537 210796.723442587 974194.94914425 976487.53449456 289740.836514021 261270.837011105 440471.123137613 411002.129728439 135708.893548762 189535.178324273 465082.210310637 363015.163838836 127007.545079482 102961.369265449 157414.453589212 103581.38013376 271100.080485577 186294.12392812
14,15-Leukotriene E4 288632.188727844 256571.307106848 345752.206190602 261674.330190017 295145.441303397 307790.784102327 507985.197901588 521293.840561524 435344.044484364 585190.361480969 253312.287184386 324158.148479364 368511.675344612 369871.057215753 851738.57470097 780307.540920116 891907.127039931 768647.198877627 410749.713047302 212742.238622009 134160.418376792 142241.850417947 733886.862920567 650897.312694857
N-Acetyl-L-methionine 472892.85446303 407560.36050255 451312.865645089 551162.818187508 541797.812278411 432953.633987944 235779.41593368 305096.872459522 363437.708645713 514857.956714942 449310.683844129 514284.832102359 135686.939367702 139510.39528007 150605.874091562 201369.369903481 184965.023623507 144426.345676199 1005523.42184564 1054958.71902095 446445.159109637 555630.029804558 494615.329595443 378925.110288907
LPE 18:3 247992.929896058 284315.608560831 208092.194774747 244383.220829974 210034.787728956 246916.941978185 110610.086045596 212024.430656503 247324.677049122 269737.484333207 221792.292168022 259907.673341849 343916.275388601 391611.484020814 109717.449682712 187572.434618306 122087.012323841 138430.496456377 850661.096424574 1047566.41039543 424621.246036484 328155.071196131 417695.426960938 357752.19957688
MN-18 N-(5-hydroxypentyl) metabolite 309065.397560517 177078.806595372 308145.715689178 276218.159875511 285943.318893097 254263.306136514 279668.566533379 287245.046510807 256329.509470637 324764.738397057 277216.376512865 321820.803038827 637806.74093863 637365.372258482 746842.736232565 859310.495479831 389538.214772629 349195.619902132 385531.820618305 327154.769932481 586295.668175133 636207.061628897 501665.698006896 581279.287586035
5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one 58881.2185312065 54825.1127927915 56378.9637679051 54781.7714359834 63284.807152341 54026.77326 51641.6248778853 59156.6108484976 60952.8694841482 62622.5296414367 60730.5106602554 55794.9134577449 62665.9823779324 57044.4058509272 61722.8895202259 58288.9815544458 60506.7750455562 56898.3522135902 98444.3031141491 99646.9353652592 82217.8697681247 67896.3301921517 61762.1901469558 56535.6810022827
THJ2201 N-pentanoic acid metabolite 612531.498789344 564844.074767913 634218.220111773 591105.660531658 529656.558215042 678090.756634946 677755.396069275 642316.0179 616051.83768051 662878.287263486 534312.306317291 416994.16551932 287712.769301032 219004.777530735 660302.390009756 616659.059149248 464033.22498191 386720.866712648 639839.620646456 628886.107485774 936120.453048429 1004754.73746207 243697.814142577 228345.931157883
LPE 14:0 73708.3210915496 71977.5987069153 74766.7306825772 68467.0056011692 75655.7059725518 73723.4949095619 38455.3626741426 67889.875145821 84000.5975704969 86982.3579996671 77671.101541475 97955.289344676 92654.3744659762 81263.8896613906 53057.4340289628 71897.8504226864 89358.7207435426 72837.7427288144 348862.64671708 373498.484809619 944867.053603417 972127.084255657 161210.475900725 164547.752103266
Gibberellic acid 102646.555671357 118140.784794815 160229.29368837 91164.8147015686 92152.3634113227 118428.373976976 107634.797962305 86679.0512705648 81602.1097951045 101280.961146897 109337.248400776 130614.739087667 105748.488939922 97329.3523432922 95936.0915685035 99718.80637 77100.4867941707 77860.293391837 163005.893092347 148288.626819716 89436.7318621043 81909.8140446952 65414.329802823 78893.6289719646
Prostaglandin J2 620601.961111077 627471.470899094 740623.179009629 658097.065233184 743591.755856906 735355.274263022 77401.0721083954 98704.6829281423 41619.2480659919 50569.2009692639 870541.291649831 982469.915214348 625296.670572492 528701.421769776 391448.382706351 434590.03364173 142108.949788133 115813.57822459 44880.6414458584 51258.9469591941 128442.347576809 187774.264655257 386238.558851366 400850.426239017
LPS 14:1 810570.028857148 780498.389875105 878264.389349954 777508.458986986 908720.318596497 898177.589825772 896937.20141763 820537.887815339 252414.259348643 265616.76225401 555763.779686104 636584.604404502 683156.549990203 376631.229107483 73360.1888753661 73785.216192249 71731.7853282129 120817.534958948 219259.091300227 235756.379157807 86923.8168652998 104912.08175947 113204.98168109 126546.17922895
PE (20:4e/2:0) 483888.472001738 486789.722788899 458724.891295918 345453.9941 467506.549620462 555726.778651019 188020.652511795 282244.233841379 262704.138102636 259157.216961499 161977.950895358 193577.401407123 380375.913218943 374061.619067315 176735.198294929 308127.111839251 138213.753152871 147297.122798235 984457.326441642 936279.893906012 298987.708712758 273815.794773657 530272.636853718 462922.221946991
N'-(4-chlorophenyl)-4-ethylbenzohydrazide 47813.8369904847 41394.8407720696 43658.9256326441 44987.4619553926 44438.7573146246 41342.103234549 41140.9357631504 40492.5600589113 40249.1789706815 42486.5833330616 43522.4863868551 46099.2780312498 54089.7128754453 47060.9216540033 53968.1018877503 56975.9727994466 42141.166869314 41190.1361204229 68591.0612944662 62829.4267840612 77305.7022132159 75859.1603621047 45397.4259580524 44884.6559002818
6β-Prostaglandin I1 72296.8870288006 66044.5704779614 78633.3986252031 76099.5161681777 59473.9050386002 78586.6388715377 45055.0349197036 45844.4444513239 117206.757329969 213481.304924038 119208.570142277 114299.786437642 68700.3100172602 74161.0432332768 90076.2261818157 94969.4747691444 95047.4974005599 98123.4392246666 187533.106204391 159430.015726337 802617.064350792 945912.214833728 54630.0397650561 65104.2838818943
4,5-dichlorophthalamide 68593.8285232332 48348.9715830073 60230.6796161375 67980.487792208 66763.4266399389 64152.5823785791 67454.5432754061 55234.5258748529 123935.832140859 127938.149427988 43411.7997743038 45982.0381088568 53952.1516378166 52215.4088912183 55522.3748625724 56831.0712106464 43454.7313051786 44794.752243522 395071.004953198 547815.116661622 899100.718533175 886609.111487882 46688.2451028467 65389.6429133631
16-(Hexopyranosyloxy)-7-hydroxy-8,9-epoxypimaran-18-oic acid 347646.929454324 311207.870193486 302770.387974446 343242.118599156 399533.770363489 320224.206311337 211216.557251836 196971.4817 514953.018542236 487186.533660925 428580.051267536 463252.324585239 390153.105375515 479127.743647703 525852.08599911 472425.170810625 279254.02200786 298312.167168653 375187.846986462 388590.789698956 815135.067185271 911638.541936337 454731.371909214 495580.280637611
LPS 13:0 197141.384052393 234970.673449903 388166.665432117 293355.339592828 240901.00689276 266250.643727438 486380.364204087 462502.752783929 289773.787280987 239065.097854572 174738.347764688 317652.739235714 538087.750652726 394954.373942494 575724.458017637 744208.847663983 274203.917594579 293297.849637657 189146.717044017 444622.161060842 658856.961819633 682894.135199905 408336.220450972 347441.035751798
NAD+ 483093.89770696 511179.599145149 494406.325052571 433925.479883393 506565.381238567 439254.421513549 426922.401039338 403094.41195878 340180.409893718 444934.502201209 469511.203082179 415801.379489834 408447.589886155 406578.328248585 443892.261286705 518063.25470591 318805.791401228 277051.180741963 272912.167184137 202782.393285083 736464.127086957 891424.878900666 263989.145420914 316505.615238997
Milbemectin A3 552298.66651384 584191.709337969 549107.462966396 486688.775468785 534395.805020436 561001.901599383 548434.717862135 557968.801708664 546684.443098861 512789.099442495 516793.83759963 515637.359574726 786743.951993927 673847.696574308 605628.671503338 657309.951050162 712388.951620598 654361.421714197 361240.85367412 450966.757604605 242844.910500929 247909.01065828 704445.77145516 727771.324392822
N1-(4-cyclohexylphenyl)-2-[(4-methylphenyl)thio]acetamide 129992.085059601 120828.040245559 142064.325611177 164638.306262893 106369.713160694 130452.444876408 152842.125565134 126538.062597504 249577.256340803 224043.674797209 105276.570115522 186872.891498522 116998.356914883 122867.6417 282763.179100649 346075.341293053 93579.5522970021 64487.6262203219 771255.058573976 847367.906448242 553278.016195258 716785.044508595 108260.14653041 174319.212304859
Dihydroroseoside 281759.367641214 299893.474332819 282834.856463454 219217.828857308 198944.331837741 301197.228047109 412930.232911993 444408.814933054 170354.245340999 260845.642634892 376813.850619598 305859.579843674 577005.984041839 619711.443566377 269623.354942967 315384.081947786 377319.676210389 364505.03042089 604407.065022945 516860.358388277 288254.161146709 383962.768863976 603397.46287664 710520.057450587
5-Dehydroquinic acid 422719.805224831 468425.435652607 397508.840677419 423407.335155534 469614.151955225 444350.375589026 624794.435424687 677550.172771422 299961.516774874 317910.19189567 198005.291924786 188390.756711677 419558.549217407 299050.799628215 287957.229926877 366176.284569304 492522.648647877 337197.982956088 544374.579003614 517619.880029537 503736.015286922 685859.304598345 291034.550177411 370818.934937743
4-Pyridoxic acid 161278.143145014 171499.374452272 186938.721191332 160916.199920972 187638.064830001 154110.45678331 129492.003350524 128776.755231999 179791.062498576 152417.28237556 162205.919418289 159171.090036632 131384.342468872 138091.277479763 111890.029660288 116694.799164287 123287.011255604 102280.256633081 683038.910728188 801157.655739059 322393.348241055 411825.199160532 146601.60643721 137868.160536013
Minocycline 197199.22945528 223355.7369 220305.145927661 159985.959882953 183322.938134843 207114.327661338 153370.974701931 202636.556340417 471878.619006143 523174.698155669 157988.666706662 183053.715139326 144874.15250425 173736.919311329 138232.16769562 129561.066666948 623428.814081044 652686.9636 51548.7084795949 47246.4546286444 59308.2513297493 67610.8283275591 48608.7231397823 50680.2200051086
Cer-NS (d30:1/34:2) 290102.046022226 218219.121673714 244521.467064146 184411.772576737 219934.554204711 147013.533473158 209018.348837213 411023.289268426 270356.413547475 258881.875522408 277095.921030797 302185.469878129 729225.083844347 663766.284514259 728006.372258669 540710.910827464 411116.657027102 395665.229809401 568970.099661505 459096.900633218 118806.126863271 150710.948859437 593716.463897373 442782.901325344
JWH 250 N-pentanoic acid metabolite 260552.704558471 244962.762663984 241462.727004638 280607.81767682 257618.090793372 293364.53594062 216628.566606429 213052.045300426 558574.747132164 256938.68447085 334301.431154993 301112.417294943 339888.65525557 337596.092462646 662391.049080624 602586.052115844 584070.550012003 566842.536159339 138208.024670025 142791.577638039 361087.347447649 419185.061668693 550067.454411738 693551.590116937
11-Deoxy prostaglandin F2β 525287.137516291 638097.395734815 424391.549850465 478967.095476684 607114.247298044 761626.695471592 174351.776405791 410267.292732351 510328.578112986 507506.176984542 425707.42149259 481551.167586216 600527.082258885 626652.870962848 252016.786783978 455824.607713829 361770.636922225 354764.678209462 679305.570677946 778939.814378439 268788.745583235 297839.20753478 518312.010320365 451791.984197128
2-Hydroxyestradiol 525980.500340877 411974.944288961 520556.891595801 548952.858083228 404063.386716953 503363.968609236 665066.015143097 652784.485116358 447017.908264347 393271.423660918 426885.939559411 477050.411871303 280132.145642417 232733.809104643 108664.784164147 105498.192795773 307401.548066635 369595.859465524 141563.464060612 141788.490518068 197250.060734853 281909.714980327 192829.342978678 222102.813617828
H-Gly-Pro-OH 329255.735295402 335257.155029557 403996.92352269 436939.8416 399552.332806227 785612.32563177 179992.755786967 430946.365695474 202721.513983162 257936.129737128 473459.708674151 404412.914497127 218878.367121929 202309.84736789 214715.191321593 205852.229555496 229727.374431374 233472.958585111 210321.200869763 199506.568391972 211976.084211327 204739.784219188 200438.54 214701.514393197
PE (2:0/14:0) 794319.325638022 501672.478925923 563597.851626179 666035.983611225 678713.502007411 718995.954471669 164593.251337947 190000.178813072 145561.471384247 178336.61957072 198436.015462371 251062.796919759 345819.29335633 425227.290575596 189196.92311207 177557.634532727 256714.063311178 250966.970926744 301568.74671012 419290.735034637 101246.118225942 118540.716520254 408886.492834737 408176.762597406
L-Threonic acid Calcium Salt 186341.303614778 155971.577638801 174473.018170689 193754.607760042 157354.837636294 155529.038490308 154048.058756389 128133.473784279 188973.334188355 173051.371611169 182428.421165958 165687.622443212 171240.493285145 160966.046359734 172724.520371162 165714.358282989 203602.022120561 152435.896180279 180033.705107528 160540.322410902 381197.740595326 734491.934645253 177052.539284772 164379.501839602
Octanedioic acid 62289.7705986745 57920.6784975347 56052.5908341172 61643.319662276 61110.123549063 67403.5744681122 79152.7055632507 50723.5533520283 59049.4912256503 66677.059156905 72180.126993587 65753.52714 73149.1999064669 71012.1145986719 73832.8777664596 115785.068177507 57906.6145282512 51026.4563360998 97219.1601281757 146684.019897388 122214.872505138 126258.895206802 49766.0151503661 52622.0102670066
Morphine 6-β-D-glucuronide 36293.2557302898 35183.8203481313 36379.0952640443 37717.5634171851 37613.1354522683 34955.3378118091 32431.4889287225 31164.8962977206 36594.0951671823 42274.0052135456 33160.4926515784 34584.4103133584 42063.0717559672 42805.0387852845 42039.9983936857 45075.9310467676 37293.6894792405 33090.8387116618 63608.3765692436 63846.7692069998 427121.621065425 720824.271517505 33572.0896647603 35088.5446674312
Thymopentin 283434.986799575 304053.186441285 341907.095578323 465199.273375691 281036.57828757 354145.309502128 654169.297494852 559901.033493426 494880.328226879 324724.637835024 374258.876527699 249638.045649062 420177.729972981 258291.12802187 52317.4198512569 124701.9935 143617.519541726 136774.93735961 68863.0484345761 99376.2180319072 339201.762624706 376656.886824767 317712.199187039 188285.277747705
beta-Estradiol 17-Acetate 219498.915524807 196562.16618924 203490.909214069 216739.768905801 237739.716636999 194329.979470189 80425.3532950427 141744.019169697 119125.993298794 83241.5015762291 169868.677559177 233410.520026697 104375.009989364 94427.0696161764 86517.239251675 98762.7598512327 104659.265203367 107630.929620088 642127.812300119 707892.940257438 184670.193796735 150720.540996536 133736.763522269 131321.213856539
2,3-Dihydroxybiphenyl 475863.592647554 342066.255906683 563589.226775382 543263.576276452 463408.050884007 506687.563425445 308279.203814843 254939.960841266 381912.960532398 404779.742797335 435232.444661615 411532.921590249 284530.483051758 255883.734874216 240564.493426833 278712.523734795 250157.473157905 260282.470924921 356586.788215367 365668.848632745 629954.122498991 569139.554848109 373911.142619953 440166.518122789
2-Hydroxy-1-(4-methoxyphenyl)propyl hexopyranoside 479745.115516807 384490.939495508 406275.561265132 326795.792878248 349919.476334881 447893.156323865 525720.883753435 526267.564029686 414520.58743288 456646.898853746 457832.502634072 434836.45704902 560703.782460845 517658.767099981 361604.863401314 332098.874715108 437816.834319685 535960.061166012 330336.528830217 471898.648158518 463332.718839749 485238.288660561 508249.257930003 511541.685783237
beta-Nicotinamide adenine dinucleotide phosphate 289193.904894728 222858.210053254 310772.843123764 311965.25764236 376898.593748903 386776.966060656 311363.427739657 255100.367361869 276058.555313175 271031.871048757 230935.650076487 249068.757771001 282402.399770175 273317.293483175 374101.56512332 461627.042538329 524432.922307257 139940.612920061 167142.543640273 309551.185149581 292097.02914871 501164.469913111 589169.639170259 280920.973749819
4-Methylumbelliferyl glucuronide 588395.164617263 471628.233674755 509453.057225525 396698.918552584 584668.79913638 569156.006892313 223680.344853811 166831.232780867 157200.746906976 305989.294624475 308215.731921849 355685.665085115 104279.796584165 104104.571952077 274136.794389636 239285.162744877 206790.447313231 185157.238500401 76107.867335577 65432.9742576577 412128.710768043 317013.985864311 582237.1816 449116.768373204
FAHFA (20:2/22:4) 42227.1446703102 39000.8356497219 46154.2225297819 32763.689373554 30030.1581200583 63874.9015582005 13240.0459977178 29236.4727250301 13149.1661452772 14010.3984571626 28293.7468290725 17321.6055388536 23260.3293425945 29541.1808338286 11954.0912476047 36437.6268147634 20934.13698 41772.0978122148 26165.4784738554 89921.1894849514 610876.56965921 606549.865664238 33010.5977390323 31440.0590280536
4-Hydroxyretinoic Acid 355319.801577319 365397.978595465 376666.306958184 339032.638441219 372685.541698057 291791.737010134 238279.78833063 249270.717865708 193111.650454158 164783.554328534 201980.41169577 157870.988537961 290776.701812228 208164.286693999 96868.2235480648 109917.039478285 171010.473368546 109173.473674642 620620.490244157 634618.267597261 147652.065609776 161899.299708075 156693.418429441 111938.50159957
Prostaglandin D1 345532.735764088 284852.577747596 323506.594160721 310601.510126897 292652.704665578 343506.518367555 272215.426470658 262634.747808852 226781.379525427 261872.033229997 343955.305408171 352343.747415943 401108.889414158 345543.263781416 335186.662687945 287474.943563313 512981.881565863 440224.020261223 379474.442041202 430136.886651212 251808.755891553 256157.010457745 266390.710246722 235909.936009002
LPG 22:5 107695.982818911 80712.6966548164 99656.6738230718 51660.7788598567 38971.1324813354 40221.0297531972 32644.4390961159 31627.0035004415 49799.8640110173 32982.6547391708 111018.861860739 169326.332173512 88772.7421775003 104458.958741143 137248.902465812 186268.272526837 102962.880310641 78084.3712557126 114724.360532271 197960.361325186 523707.829860409 421995.517450401 75824.1468432342 64914.6737966003
LPG 18:2 15931.1003430269 13354.0700522073 13069.1747450532 14872.8628843793 15732.8118367279 13536.6288797311 12625.5761605266 11919.5738198719 12704.9409526709 12968.5664118701 15994.6406998284 13734.6678849841 13505.9627557306 12801.0200052931 12867.1994708474 12340.2395277454 13355.1199859062 10013.5832965485 339388.917729751 447962.702490134 13453.1332492327 15852.0209229074 12944.5217347869 11957.8018209944
Guanosine 5'-diphospho-ß-L-fucose 95870.2351838905 75715.4752284066 116507.720604608 137310.651914964 98102.9448015256 137713.083406476 111322.903387652 104045.234592435 147550.68104146 144625.162693682 100624.458485119 149573.99591647 114086.594499586 117404.051275117 83337.4069587343 119155.638187672 169885.41033985 164981.97854982 55157.3159744938 28552.4654770899 51540.6870416036 44559.585867193 136906.108434094 134304.985348979
N-(4-chlorophenyl)-N'-cyclohexylthiourea 33782218.0174942 31807077.6977403 30063678.8285276 30811055.2474892 32620219.946683 37396714.9020565 31725913.1264227 27765739.0882381 25493663.1072866 30129148.4912538 23768215.1254399 27879835.416727 18714449.8323518 19584135.7967227 24322724.0937273 23295874.5773127 23996994.9497918 24939687.2260122 4625229.39902604 4725798.6081525 4352191.9458357 4701020.84889795 14413879.2907478 16299961.2004688
5-OxoETE 90644.8774921417 73107.1595783585 83596.5939833906 105243.537926251 95643.6837646971 86927.8325106392 92402.4919032975 64305.9843562914 264813.448161007 250764.266597935 359449.223702337 296700.779528317 142104.451580342 113885.79058781 108700.430891247 109735.710600948 89015.5274133125 67371.617247753 609107.668208264 618653.804578959 723347.461150679 782734.244174136 271658.195403845 228633.276507427
4-amino-2-(4-chlorophenyl)-6-(methylthio)pyrimidine-5-carbonitrile 156676196.526511 472050208.918542 917169196.332189 945422130.716515 544458613.553713 1050779524.93637 763165636.03804 543753172.911831 145650189.89196 1123440076.75737 897070112.350085 977429047.053683 1086858258.27155 2021312121.64615 2546877699.06729 2212745454.1364 1098242001.93115 1223641869.50198 1987825831.61269 208809608.124536 1841381016.18455 1836583042.81314 1609476654.32613 1796134587.41258
L-Aspartic acid 102686249.349479 89521396.397785 99393370.9807622 91531161.7566099 96879661.7354752 98511517.7586153 61567072.496635 62630443.8932154 87903603.151239 102289374.508285 85820202.3890661 80892313.0033489 57737703.6871064 63458427.3436911 73949442.8604739 66184508.0859018 75574357.3900557 86575786.8275131 79658043.0360562 72923966.1868956 59114800.8839995 59748275.2947009 92584739.9106094 83824655.7693026
13,14-dihydro-15-keto Prostaglandin A2 1722319.9538083 1687204.89058645 1673222.74184539 1836321.37281788 1883240.62069457 1767232.59861561 539719.077982776 599632.796254414 533977.299747151 605921.375243222 2164426.4700959 2056626.937 989411.438122749 816766.942509705 1708258.97632952 1647786.30999132 1652070.28047054 1612033.7754055 1445590.51919104 1319847.5015946 1122937.77846618 1176055.57517893 2200013.65628289 2092027.29099322
3-Oxo-7alpha,12alpha-hydroxy-5beta-cholanoic acid 38294449.8131912 34954836.505579 37020449.2809079 36471828.2936586 37249700.621061 37434581.9731514 10135559.2570807 9838673.29963031 11047989.7526089 11874297.7218521 34014007.2353886 34352682.9296592 8399633.70175699 7614966.30284029 66668512.336394 69527793.8822362 17109329.7811953 16577547.1842127 23842730.3318112 24296665.6658604 18522352.460365 18036367.5545374 26523425.5867509 26219080.3398321
N-Acetyl-aspartic acid 20440270.4573392 20237303.1906994 21912388.9422516 19597302.7580842 21733105.1135958 21330984.8268812 56801500.0203449 63449122.6168101 15993503.1738601 27296731.4820108 5068914.30964016 6799064.86926394 144096932.26242 156510548.402364 35115660.5247971 36142940.2636753 34150390.3593551 25186917.4903883 26672619.8332277 32783734.9058532 3471983.50239171 3536094.44311866 43547359.8523288 42708227.4475543
Creatine phosphate 24692112.6136699 21459300.3437245 28513172.7356035 26118457.4949932 26544670.6033026 22532546.8681235 22923455.284861 21241518.0385704 22518389.4952443 24747185.2021591 34902057.8885102 26508122.9459914 69504453.9446323 25994719.6999563 21632582.6129648 19620989.7299029 20126172.7282748 20551052.1996656 14204773.5790591 19247352.0699545 11021310.2498582 16128561.0461742 13380475.6629891 13272299.7603627
(±)11(12)-EET 1992696.57934401 1792925.95763872 2324696.51846142 1855225.1589319 1732479.75578214 1769884.60642957 61762.7622771393 66815.8334600184 76112.8974372696 70383.9672951263 206117.408326476 175748.23147493 62063.9479350349 89785.9330463927 137063.455449781 169080.220091657 89761.4718857858 99057.4363673139 71799.4019754175 86230.2919804156 107933.119213681 91352.9801201784 75529.6009166614 83766.4102273047
2-(4-Chlorophenyl)-2-oxoethyl N,N-dimethylcarbamodithioate 28038079.3992071 49510731.9607525 103958456.985992 141591983.162969 139250602.084605 131847355.40659 86898103.819155 139538567.766984 280678373.95399 252637875.576128 20176966.4574785 7298239.78682576 199686015.592844 198438446.725084 204076372.013578 198593560.040656 402132039.890022 343994295.280548 354640005.309325 225958644.189248 126831642.354449 132397548.356569 215785399.83147 322277840.863991
Cytidine-5'-monophosphate 35292857.7080898 35741142.8799746 39226171.237218 37836383.2659358 38672264.7426449 34063192.5347767 46101279.4081758 49567080.3916104 28453566.2840028 28401769.5390811 47655389.2567859 60549077.3017869 29829172.833476 28677856.4824809 76102467.0242931 103358057.356432 17180623.1867664 17831873.4392544 18366935.0758592 16157543.1031987 25809574.1467722 29755317.1783487 25750094.5944624 29665977.5198536
12-oxo Phytodienoic Acid 4066714.14194062 3608777.60952496 3743152.35663144 3687560.44903701 3819296.66976582 3721200.88848601 3605275.04659662 3852639.91161068 6790085.53370011 7637936.25396773 4438543.72059472 4575760.88969252 988913.908488471 909545.950887247 3302611.12565872 3351512.42028309 1035625.77618276 779106.92080418 953414.157817477 908882.376575593 308595.055732381 294030.367901186 162190.434455957 217466.168574549
Cytidine 5'-Monophosphate-N-Acetylneuraminic Acid 57098366.1223803 46108018.3218327 56523736.9496507 38377208.811369 66511621.659744 38686666.9636245 41108597.6743269 46029583.042671 33605691.9650842 40805938.7252321 50428404.3104441 64677271.7042961 38766171.8877799 39135668.1202683 26354268.3149418 29258389.8219969 40840255.6256412 45018990.5530719 21607916.9698836 16078646.1695957 43586177.9239379 42949916.846754 46072919.4742481 43237197.5941312
2-Hydroxy-2-methylbutanedioic acid 271119608.024335 294636901.196719 376854179.24727 338440025.518088 193957178.341383 305480663.008383 129170528.129513 114107045.495752 187151934.475845 170660538.241174 282975075.148545 310959577.476355 384942597.057421 322576805.057173 155190592.493383 170140040.923874 26145672.7476467 27623895.6513415 676152440.97664 340040348.661882 103093928.097327 48773589.9400839 100137726.859765 55255207.0939159
O-Phospho-L-serine 32299969.3204071 20552686.8657852 20972949.1184134 28807597.8503005 19583331.4814089 20878345.4199885 23988710.3501521 19897949.9957729 35402235.7995023 23801629.4605774 20455925.2696957 20072965.2589682 23602799.9775793 21181176.8694186 26814572.9228954 20859699.6340793 29760911.8815766 20560843.0417122 14375764.613289 19302697.8790852 8727560.84899636 8474584.24500377 20520908.1101382 19620183.4556594
Palmitic Acid 102719386.894666 108389009.691609 100984264.484954 109806356.998998 117137548.724793 113034297.211984 70468241.2166148 91247150.3662636 98457853.2928989 121032168.942804 95499467.6303694 103994058.881556 90201224.8449927 91996781.1851033 92728313.1036642 81947738.3923349 127493622.9 128119482.541712 168756697.939827 182621268.627177 122329548.356862 125381996.220318 99058871.1429698 79837040.4872894
LPE 20:4 35611747.1629064 47801310.8665198 31174145.4644408 27257314.5321882 31808911.0883248 46509190.2733243 8315258.55415808 24129535.0198763 18797503.4610217 20858699.8984292 16522109.6096443 20119077.3583859 25612340.3352089 29774998.3372618 8927605.94356897 31568469.5215047 12461703.2048388 9445294.34520106 91120211.8415006 137780449.343317 66082697.0622324 54699249.6154009 40794810.0771812 68442196.4134699
Palmitoleic Acid 619566.58345271 635094.066231308 488630.130540415 584700.674300652 678989.507887921 682034.515591379 421850.172901853 610462.294782856 600023.687993375 667130.276786645 722216.815448495 803869.558213267 428973.102243531 490894.009011376 470362.267414222 647056.59437431 947908.392214546 855001.541805092 1890723.25427566 2194595.63286066 3738187.32277713 3726388.17755156 798338.573613178 782609.441239832
Lithocholic Acid 4172857.02866508 3884205.9651467 3905456.84876068 3283460.22891186 3847416.63264351 3808756.19814983 4299624.24346799 5204962.8983265 5897775.42678062 6436211.19011863 3418074.07281989 3598896.26543082 2961048.9964609 2648337.62630287 1786506.37049319 2580835.97713443 2640907.51996715 2680816.22657847 2015021.18564793 2240280.90322054 625716.41044138 501123.05048901 1166824.60664715 1043294.33965941
2-deoxyglucose-6-phosphate 303900712.69784 243231602.443775 367842998.872259 345407447.364826 424331936.262346 263454928.892082 229384676.594718 248829688.692892 353350028.423571 332396962.284572 256537283.326322 267096880.142955 268253541.763899 222514865.439524 382744382.000342 377461910.156645 395362343.49959 342002853.592802 169361610.480114 150724627.82014 732101956.030572 675793889.521562 394865169.855336 452935692.457531
D-Erythrose 4-phosphate 55855566.9995794 55729152.5088147 61380179.404224 73174559.3071048 59185851.8399427 58704689.3663247 53281323.1824532 44452169.7446246 43882297.2703156 71921129.3471071 59387180.7950694 58091057.1782782 89731361.5603076 86923449.5345266 70715550.7119415 83219623.8160148 81636278.2790998 68284382.3047706 113800125.994451 95649694.2651672 24422679.1269802 71269684.6685336 64867226.3722174 82851473.1787752
6-Phosphogluconic acid 9020641.6993615 9628301.61386981 9117253.19046174 9352185.46465164 10933321.7501049 10441545.0336139 9126757.56181611 8139910.3293426 9486036.09316901 11094694.4181834 9642244.57936262 9144845.64606694 6577859.03597933 5813073.79980559 4572258.94271104 3318548.435 6142624.78994212 5479512.83836447 5769736.04504891 5325522.22472076 2342117.16850909 3047585.65356185 6689938.13375331 4984609.70380542
LPC 22:6 25594915.1429784 27890176.7959329 22300619.712576 24091740.7261191 25692001.3239101 28308973.2380095 7559340.0871925 18453265.5760255 8249375.84635858 9942252.29677138 14045924.1444087 14876664.6729782 23404823.9515455 26501420.7579256 6230817.10572575 17682549.6594749 4253051.59047422 3355744.03233788 31264385.1600523 36273760.6984665 3594409.15957793 3523149.86851112 50212572.4239654 46860676.6201906
13-Hpotre(R) 518497.679474776 600080.178777449 413285.681047104 461013.498366565 549799.149471605 571609.051648437 449900.843724102 510555.569076885 451559.196268997 484344.028982835 539121.441780867 576352.058300768 467381.534198336 436647.198269098 424068.38724384 331865.979387494 497657.385731367 412522.861064811 771701.799905556 854520.16132558 670631.237138689 658094.086161444 411924.593751168 432720.613339363
3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 1035502.09628423 1958379.64017014 1206544.70890451 1879855.18570805 1058224.80482924 1317133.18731475 778949.288134853 811062.439880226 732672.104490589 778673.01383929 1871715.96493138 1545320.24510585 677969.953674415 880292.557456968 833536.001072702 682812.255537521 1735561.02928379 1451450.33401713 729444.764327494 751413.124388849 237861.344220039 257413.207953982 666333.982415047 897541.809791127
PE (18:1/18:2) 2839130.49762899 3126286.96176638 1553616.88161615 1518702.72018342 2031571.64484151 1122179.51555817 1608478.38999934 1809140.78990823 1809101.74941587 1936521.05440693 2228741.72315491 2681424.39102718 1629442.76320462 1439205.695 2521903.0087354 4503530.56720947 2728455.97892105 2585171.40641706 4442396.89172901 3577172.65126344 952784.998774493 955727.84671727 4056732.58120533 2194883.92458604
L-arginine 6451207.66951743 5710326.39486218 6011437.72414871 6271933.11038271 5492761.26160789 5546107.13260902 5473386.93347203 4429030.38294075 7121678.7018928 9787109.34980873 7919686.69639704 6969563.2074215 9730247.0072052 11560062.8961851 9509737.42034756 10141423.4768054 9567132.03474242 10083993.349818 14941776.8882808 15074190.7981301 16587551.8354134 20066363.2879637 13556202.9652956 11293175.7729301
5-Aminosalicylic Acid 12183144.3217512 10381781.0469028 10597249.7547217 10443263.0861582 10176264.7502133 10573288.1266202 10361710.4340281 9294988.39020238 9584437.80236659 9946255.60141059 9345052.35225186 8922435.67761418 10133947.5862372 9442934.73937176 11191239.3742312 12965932.6821283 11094986.8648074 10447899.9724331 11216824.9232359 10016581.3529725 11647978.1481541 10270220.9149944 10304294.9403083 11628134.5963239
LPC 14:0 3134853.89575643 3081359.82518449 2681729.01304052 2718837.197 2955918.93634868 2679404.89813976 1970021.53169722 2970604.45733868 2670988.36354147 2657068.31303108 2359497.63753778 2625788.03956055 3959874.35774199 3789666.22782615 3219909.69609401 4681269.04117502 3294326.89317617 3051982.38908868 7462714.53400552 8219178.92079431 13571968.9650216 14154489.0609148 9239563.82160906 9747137.34186084
LPE 22:6 24709297.8933056 37917835.1474905 22744189.7211752 18944002.2701744 23238844.361777 37876633.8747493 7335006.69306824 22209279.5 12220571.5221521 13613402.1577128 12674060.3739419 13604384.1728904 34332230.066667 36896073.6643732 5197486.91143623 21625360.5100027 6284438.36545599 5137780.99506868 38648597.3322387 55123392.5376565 3537633.01078606 3187193.70882754 56630204.2725397 48993549.9667481
gamma-Glutamylleucine 50701462.1116318 48908534.3721751 49019522.0267411 51500994.1853281 49109219.3963721 49926643.2602691 40140148.7288624 37817258.3918631 118235552.114304 112600590.163654 55301880.5190485 52319926.9620324 65205048.0081542 58479191.6064157 60298174.8444415 60453998.4573407 99111774.0048156 99324094.6344164 103693181.402458 109158995.411709 85428603.3466369 90312554.6956586 96407451.9568249 106034665.726978
6-phospho-D-glucono-1,5-lactone 21050287.928634 16184474.1979192 16337188.1511792 20362391.922473 10773770.1295878 16159435.3563657 12460927.089998 11707452.7451942 18860199.7032747 18819211.126018 16697828.4483757 17346598.567665 35233994.859431 35782694.7283143 47805350.8865062 25222687.7689106 23370500.3221451 12719719.924488 34627583.4875025 32786314.0640211 28746507.8387906 30475429.0430957 33447838.7646933 28685317.7696335
Phosphoethanolamine 633131345.865019 391739285.84114 642930135.809346 441307860.927972 685915260.785987 600984033.130898 447661118.762207 292803528.850522 638856173.333006 697555254.671819 382364747.7 555478581.171384 513298971.4 491578628.395043 535695023.526708 508158024.933649 477961120.105067 478550506.862841 364589985.722544 345127398.545769 83885632.1598881 63219857.0154342 498810721.385795 384169471.839031
Gly-Phe 19112324.4262103 18432002.9122789 16844121.3675224 17832406.0974469 18234967.4822299 16898261.3435634 7919377.90732492 8259002.07910626 10798743.1412831 10769979.2197594 5136969.07400916 5278293.60708507 12669924.9710007 12030043.8637781 22324213.7643865 24450827.4755989 4138697.38915585 4008366.28575478 13152260.7165919 13222215.4769811 4424035.62600016 5236619.68403142 16225114.2655768 15397335.0506777
D-(-)-Salicin 201171.99082326 147128.817191161 165717.715417885 166307.107365796 169610.597036394 150209.655693953 159229.79690483 144394.816951155 183908.629634212 174091.012765371 169484.764269612 139315.548325657 227580.886608974 200148.538261211 253143.632583438 250347.958044526 180850.331813837 178538.205906993 182582.77886421 170889.416129765 293688.820168821 280299.432760508 158029.348999375 161392.061917387
15-OxoEDE 32753840.7798397 29915197.8684499 30090207.7589858 31338640.8741406 32383248.8423766 30697895.9668628 39626668.9464518 41223941.5704073 46248185.6433158 48585670.7861046 27717479.7655785 36418229.058719 45133585.3672815 30518024.7854473 15319370.0186887 26718411.1764784 22796247.5630277 31588747.8843384 35334823.9695929 21458056.800745 22659594.3306316 23517607.7250613 36240153.9056935 34698796.6637615
1-Methylguanosine 2217620.35017214 2048960.98648211 2087900.98766232 2089212.96316223 2354888.91169016 1923414.26895221 1008525.90085954 950610.307331813 2377020.60146771 3483739.90934342 693325.924619043 806955.853527147 1776862.19773472 1557463.46844174 758606.651422544 953629.696390419 1039765.72749956 980310.793948848 856693.74980389 775852.474333234 655663.831808218 724806.05047034 1886228.58043768 1848943.33105553
L-Saccharopine 4377676.62132625 3124731.99899029 4294682.56030247 4759484.43372279 4861088.78408684 4448212.41330551 8485450.36857473 5809887.35420286 5280725.34616665 6490603.00235852 4828932.83688541 5473455.17945831 7447515.51783627 7101021.23443543 10076906.2125662 11323337.6536844 5050182.62152171 4830131.8003197 2214214.11887108 2018226.81793789 5841032.22513932 5010083.26811652 3424778.46659383 3399803.24860205
Monobutyl phthalate 118640.447876854 107519.275649008 106698.991080023 102594.429615169 111921.387568928 105461.210726203 110599.583886773 108209.515085578 114055.259474326 125272.333452972 113648.06417781 103635.32459179 156231.699404744 149285.580253869 182403.168294669 187610.827830659 135529.287836287 133796.580053008 95534.3683614038 96471.0463715881 181090.066959709 181986.409592845 121008.991460183 120947.255084992
Tetrahydrocorticosterone 15185076.0580971 14166467.2909677 14114871.8635604 15670897.7391475 14918540.4589772 12395022.26 12493701.5191558 11128843.0647908 13970174.3535061 14446244.0943593 14135274.9200844 15300093.2982246 16401569.0994781 18645017.8088565 17413678.5631462 14144890.0131501 21876914.7973861 21342371.4422766 22277438.7679669 21275477.3381242 16141365.9345286 18820457.1410008 21455840.0899698 22010883.0409418
Azelaic acid 43666210.6122103 36974144.4668979 41327643.125944 41207761.1751724 40911093.0002232 44527266.8399378 46157456.9261585 39100729.770599 39237811.695395 41981019.461466 43262831.5268478 43679680.0888054 55012520.5376286 49934939.5210879 44309227.14 45869020.9477813 33293912.673571 33609302.962778 67745589.3235038 74823330.0075039 47516566.5143269 51385935.1002758 35040348.8330165 35718500.8013359
Carnosine 6527356.4863008 4916122.46888502 4700675.48872733 5971482.73490111 5929364.03746714 6552876.17805436 6192516.93140236 5996830.8229243 5487079.73128627 6560339.6747672 6554342.05574195 6299277.89757878 9044535.85529009 8712940.55706916 8388147.84109013 7511731.35619859 4843170.58375432 4204284.63951656 4600384.99434456 5802001.46027695 2966880.67194126 3068786.70631316 5704362.28796631 6266273.91441001
N-Formylkynurenine 6347029.40288894 4855518.29623813 5848908.28181916 6499021.30919511 6116818.23120033 5972065.12790108 19429651.0629632 19708398.983987 18865660.0783024 19598283.371402 27815296.5845853 27196096.5163712 25830310.0574506 22715495.34 10266882.4968541 11773088.6713671 32880138.7975441 30952008.3501257 5180572.357 5281185.44954179 36600069.1142012 36162773.9325155 18643659.3312583 18479197.0645166
Deoxycholic Acid 41833527.9012319 40758389.917751 38404859.3664782 43517486.3940495 37451717.2962465 39827958.8223343 44268734.3507131 48267057.6297966 25484027.3314052 30390282.5685336 42768599.2534061 42873295.1597002 28977930.7201565 24118012.8418807 70522089.4005213 69911702.8130257 77974589.0063719 69683747.8873595 134153103.149834 130388382.987423 58503152.7673901 63824734.9405218 86459263.4758997 83379948.8010242
2-Methoxyestrone 1397928.70404468 1281012.09987013 1404134.06851103 1152264.53560127 1298206.52818332 1559620.19657107 774271.090176934 1099985.2001681 1474964.42455974 1407767.11312458 1347196.86302901 1594199.20579307 864315.277854329 990469.879729057 909698.81897692 833728.269729865 739844.321700843 731749.568048567 1606849.82521002 1763092.39395527 2080833.92482799 747450.743922008 1982110.07011414 1878865.62004985
Sedoheptulose 1,7-bisphosphate 105520178.796475 91857021.4829417 97225171.133813 95571396.681248 93577842.1023698 103145712.924937 92032348.3222644 85179112.4593921 69403916.4512525 69594837.1046211 119657998.672395 119049861.510969 116339551.847233 105355038.405514 158554184.426572 149859787.763362 147415272.98558 157478625.327414 267194999.392823 277817840.851863 352512672.868764 290156184.058889 238374702.099908 245893790.068492
Argininosuccinic acid 1160119.45856572 1358801.08813424 1517215.62512505 1687248.15936359 1525176.00334078 1379171.51275568 1515901.00058496 1265831.9779116 2083518.06045837 2194890.45215114 2348702.37492736 2175138.57184667 3495303.95215819 3067411.90516951 2995764.53077938 2745124.02282346 1875327.71173423 3276152.23214848 4273866.91861356 4924655.44647975 8884247.29693927 7325719.00612888 5191480.49562402 4071103.33867306
D-Raffinose 139011497.189403 125335644.142096 133575698.489774 138569065.888956 145717198.805425 103956645.944608 418202237.047068 424472682.75044 181830576.119037 210602580.770133 37548913.1934531 40986160.3793306 111331371.800183 117602324.06136 336813544.133417 330771277.100114 213911976.204429 213234442.700666 1478515996.57504 1269841799.33919 649498950.024591 798054518.348045 355944826.166293 324080126.999455
L-Cystine 793352.928409609 1335192.09908749 868291.738022905 922706.491660134 1085589.87558863 1044688.9835102 714652.854683265 674502.979260792 5623139.02216522 5902548.98727269 877624.805664829 1190012.23447286 973773.009043687 856195.892168583 1299306.68814666 1752088.45466978 5047387.22456003 4290446.80214128 26831739.0355557 22117869.2606635 6636002.93903845 7943197.66564527 6963302.1655774 7124495.49580617
Oxaceprol 12429117.6442763 12188714.5158311 2793583.59239421 12102297.1220476 13412331.2845187 14127929.9416538 15963137.5789582 13712720.6842454 13405339.1163382 14238940.5788742 14164093.5604134 13501502.2377469 13746103.2310459 12487560.0782309 2058003.60026761 12712091.0568717 18577714.1201614 16927792.3457696 11906322.6551431 9932896.23084795 12057981.3432503 13765291.0971652 10736421.5348599 12841782.139658
N1-isopropyl-2-(1H-2-pyrrolylcarbonyl)-1-hydrazinecarboxamide 61420.0254165427 55662.6071572564 55237.9467654807 53113.0199466205 57941.5755095054 54597.1492790226 57257.2792411881 56019.9433313549 59046.278576719 64853.3450637135 58835.474033167 53651.8900964229 80880.9737322397 77284.9757195225 98210.533116397 97125.912957934 70163.3587242608 69266.3378684487 50394.5861169058 49942.9513807437 93750.1224446968 94214.1580100907 62646.2177454799 62614.2568940057
Asp-glu 6354064.09174084 6272309.82686893 6711504.42746364 7611256.40727239 8192807.93859146 7368406.93797159 5869564.13943401 7407748.65617964 9903815.66633673 8653891.36127795 6409076.44583503 6864454.48798591 9693631.07965284 7733188.62433889 9498173.58528754 7429109.27944051 10758562.7647806 10055592.7522489 9838871.21488567 9284745.29285253 14295115.4323698 14874060.2864843 7655486.55705175 8418971.56485712
L-cysteine 742500.421158304 644573.86484162 792839.28487651 803143.845131817 860719.104799999 750273.139547442 541360.092928354 494307.429963355 2233891.39997576 2345128.4941791 589824.079730278 600255.288976428 822467.961544853 1103273.39535597 957714.164777352 919905.372934234 894749.990351737 772693.057797737 2968889.55225137 3347576.57492024 4439015.40794319 3916777.46869918 914740.563918617 884430.088203184
Thymidine 94248932.6680314 87101494.6105211 90006843.7383926 94563752.0839192 93992356.7849832 90861575.1663737 83876585.1862797 84598709.0027134 69745473.3093219 71312976.9244902 69262003.166861 66166028.7621101 57256576.5497376 52440929.5375874 28153619.6756566 31663881.3580406 91955506.9356603 86664779.0758235 50374897.8975303 51596253.5413359 21855469.7719856 22964931.2290369 52677069.0978208 49410938.5230567
4-Hydroxyisoleucine 13266882.1642082 13846560.5062282 14360012.4675096 14309407.3321303 13992590.976765 14537899.0453949 13329379.1889746 12953202.9600913 16496167.2471948 18246953.6668156 13739918.2999324 14320617.9026441 11498701.3525786 11653648.1960013 7115221.3374755 7390463.31506431 11387570.726533 9906961.60737303 9224123.7742734 9365777.96310841 5111388.56272177 5793675.72350389 11884516.6268563 10704504.4259129
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name mz KEGG_ID
α-D-Glucose-1,6-bisphosphate 338.98834 -
D-Glucose 6-phosphate 259.02194 C00092
D-Ribulose 5-phosphate 275.017 C00199
Uridine 243.06194 C00299
DL-Malic acid 133.01392 -
N-Acetyl-α-D-glucosamine 1-phosphate 300.04849 -
4-Oxoproline 128.03516 C01877
α,α-Trehalose 341.10855 -
Glycerol 3-phosphate 171.0061 -
Gluconic acid 195.05075 -
Catechin 289.07159 -
D-Sedoheptulose 7-phosphate 289.0329 C05382
Taurine 124.00721 C00245
Pyrrole-2-carboxylic acid 110.02472 -
N-Acetyl-1-aspartylglutamic acid 303.08304 C12270
D-(-)-Fructose 179.05598 C02336
Cholic acid 407.28 C00695
N-Acetyl-D-galactosamine 4-sulfate 300.03958 -
D-Xylulose 5-phosphate 229.01141 C00231
11,12-Epoxy-(5Z,8Z,11Z)-icosatrienoic acid 319.22739 -
3-Hydroxy-3-methylglutaric acid 161.04533 -
Xanthine 151.02585 C00385
8Z,11Z,14Z-Eicosatrienoic acid 305.24808 C03242
Guanosine 282.08386 C00387
Uric acid 167.02075 C00366
Arachidonic acid 303.23251 C00219
L-Glutathione (reduced) 306.07599 -
N-Acetylneuraminic acid 308.09824 C00270
Ascorbic acid 129.01924 C00072
N-[3-(aminosulfonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide 333.05887 -
Citric acid 191.01942 C00158
Elaidic acid 281.24805 -
2-C-methyl D-erythritol 4-phosphate 215.03261 -
FAHFA (2:0/20:1) 367.28485 -
Uridine diphosphate glucose 565.04681 C00029
Υ-Aminobutyric acid (GABA) 102.05592 -
L-Cysteine-glutathione gisulfide 425.08032 -
FAHFA (2:0/18:1) 339.25357 -
1-phenyl-1,2,3-butanetrione 2-[N-(4-chlorophenyl)hydrazone] 299.06299 -
N-Acetyl-L-aspartic acid 174.04051 C01042
N-(2,6-dichloro-4-methoxyphenyl)acetamide 231.99208 -
Glutathione (oxidized) 611.14453 -
16-Hydroxyhexadecanoic acid 225.22223 C18218
D-Gluconic acid 195.05069 C00257
Phosphoenolpyruvic acid 166.97478 C00074
N6-Succinyl Adenosine 382.10031 -
2-[({4-[3,5-di(tert-butyl)-1H-pyrazol-1-yl]phenyl}imino)methyl]phenol 374.21802 -
Corchorifatty acid F 327.21744 -
Inositol 179.05603 C00137
11(Z),14(Z)-Eicosadienoic Acid 307.26401 -
8-Bromoguanosine 359.9953 -
D-Mannose 6-phosphate 223.04596 C00275
D-(-)-Glutamine 145.062 -
Dihydroxyacetone phosphate 168.99051 C00111
2-Furoic acid 111.00871 C01546
Astilbin 449.10852 -
LPC 20:4 588.33087 -
1,3,7-Trimethyluric acid 209.06647 C16361
Glycodeoxycholic Acid (hydrate) 448.30661 -
LPC 16:0 540.33051 -
LPC 16:1 538.31506 -
O-Phosphorylethanolamine 140.01152 C00346
LPC 18:2 564.33044 -
β-Estradiol 3,17-disulfate 431.0907 -
(±)13-HODE 295.22775 -
δ-Ribono-1,4-lactone 147.02971 -
(±)11-HETE 319.22757 -
PE (16:0/18:1) 716.52356 -
N'-(2,5-dichlorophenyl)-2-(methylsulfanyl)nicotinohydrazide 325.99042 -
SM (d14:1/20:0) 747.56641 -
3-(2-thienylmethyl)-2-thioxotetrahydro-4H-imidazol-4-one 211.00111 -
15-keto Prostaglandin A1 333.20679 -
3-Methoxyphenylacetic acid 119.05 -
PC (16:0/20:4) 826.56116 -
LPC 18:1 566.34637 -
Inosine-5'-monophosphate (IMP) 347.03818 -
4-Methyl-2-Oxopentanoic Acid 129.05551 C00233
o-Veratraldehyde 165.05542 -
3-Phosphoglyceric acid 147.02974 C00197
(±)10(11)-EpDPA 343.22742 -
Asp-Phe methyl ester 293.11435 -
Phosphocreatine 210.02827 C02305
N-Glycolylneuraminic acid 324.09317 -
cis-Aconitic acid 173.00897 C00417
Fumaric acid 115.00364 C00122
4-Hydroxytamoxifen 386.21811 C05011
Xanthosine 283.0683 C01762
MGDG (2:0/22:0) 677.45502 -
PE (16:0/20:4) 738.50848 -
Flavin mononucleotide (FMN) 455.09753 -
2-(1-benzothiophen-3-ylmethylene)-3,4-dihydronaphthalen-1(2H)-one 289.0719 -
trans-10-Heptadecenoic Acid 267.23273 -
LPS 18:2 520.26794 -
Guanosine 5'-diphosphate (GDP) 442.00919 -
LPE 2:0 256.05923 -
D-Glucarate 209.03001 C00818
L-Cysteinesulfinic acid 152.00227 C00606
LPS 18:1 522.28381 -
Stearic acid 283.26401 C01530
3-Coumaric acid 117.0344 -
Glycochenodeoxycholic Acid (sodium salt) 448.30667 -
(±)9-HpODE 311.22244 -
ethyl 3-cyano-2-hydroxy-6-phenylisonicotinate 267.07349 -
(2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid 190.05092 -
3-amino-1H-pyrazolo[4,3-c]pyridine-4,6-diol 119.03484 -
Homovanillic acid 181.05042 C05582
(±)12(13)-DiHOME 313.23828 -
Dodecanedioic acid 229.14436 -
Xanthohumol 353.14218 -
FAHFA (20:5/3:0) 373.23401 -
Erythronolactone 117.01923 -
gamma-Glutamylmethionine 277.08609 -
PC (16:0/18:2) 802.56122 -
mesaconic acid 129.01909 C01732
10-Undecenoic acid 183.13892 -
LPI 20:4 619.28943 -
3-[(methoxycarbonyl)amino]-2,2,3-trimethylbutanoic acid 202.1084 -
S-Adenosylhomocysteine 383.11346 C00021
Docosatrienoic Acid 333.27979 -
P-Toluenesulfonic acid 171.01205 C06677
2-Hydroxymyristic acid 243.19641 -
Kynurenine 207.07741 -
4-Methylphenol 107.05006 C01468
Suberic acid 173.08159 -
Stachyose 725.22687 C01613
2-(1H-indol-3-yl)acetic acid 174.05583 C00954
Hydroquinone 109.02966 -
PE (16:1e/22:6) 746.51398 -
13,14-Dihydro-15-keto Prostaglandin J2 315.19644 -
Myristic Acid 227.20149 C06424
PI (24:1/20:4) 967.63202 -
PE (18:1/20:4) 764.52393 -
FAHFA (18:1/20:3) 585.48615 -
Glutaric acid 131.03493 C00489
Citrulline 174.08836 C00327
LPS 20:4 544.26605 -
Methionine 148.04358 -
Glucoiberin 422.02399 -
3,4,5-trimethoxybenzene-1-carbohydrazide 225.08807 -
Adenosine diphosphate ribose 558.05408 C00301
5(S),15(S)-DiHETE 335.2225 -
4'-Hydroxydiclofenac 310.00159 -
4-Hydroxybenzylalcohol 123.04534 -
PG (10:0/18:2) 661.39825 -
Calcium D-Panthotenate 475.16309 -
UDP-N-acetylglucosamine 606.07489 C00043
LPC 20:3 590.34662 -
4-Nitrocatechol 189.9888 C02235
5-Hydroxydiclofenac 310.00165 -
6-fluoro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]quinoline 365.05438 -
PE (16:0/18:2) 714.50818 -
4-tert-Octylphenol 205.15965 -
Parecoxib 369.09842 -
3,3',5-Triiodo-L-thyronine 649.78796 C02465
Isovalerylglycine 158.08205 -
LPS 22:6 568.26807 -
5-Fluorouridine 261.05484 C16633
1,5,8-Trihydroxy-9-oxo-9H-xanthen-3-yl beta-D-glucopyranoside 421.07593 -
PA (18:1/16:4) 665.42957 -
Glycolithocholic acid 432.31152 -
N-(4-chlorophenethyl)-1-adamantanecarboxamide 316.15121 -
L-Ornithine 131.08231 C00077
N-Acetylglycine 116.03516 -
N-Ethylglycine 102.0561 -
PC (16:0/16:0) 778.56128 -
Caffeic acid 179.03481 -
FAHFA (3:0/24:4) 431.31631 -
Ethylmalonate 131.03494 -
PS (18:1/18:2) 784.51093 -
PE (16:1e/18:2) 698.51343 -
alpha-Ketoglutaric acid 145.01418 C00026
methyl {[(2-oxo-2H-pyran-6-yl)carbonyl]amino}methanethioate 212.00224 -
Cyclic ADP-ribose 540.05292 C13050
LPA 8:0 297.10791 -
4-Acetamidobutanoic acid 144.06635 C02946
Lactobionic acid 357.10489 -
Morphine-3-glucuronide 460.16476 C16643
Bisphenol A 227.10382 C13624
N1-phenyl-2-(2-phenylacetyl)hydrazine-1-carbothioamide 284.08871 -
PG (27:0/18:1) 901.67963 -
Pimelic acid 159.06631 C02656
Tetradecanedioic acid 257.17587 -
FAHFA (22:5/22:5) 657.48651 -
LPS 20:3 546.28369 -
3-Methyl-2-oxobutanoic acid 115.04011 C00141
LPC 22:5 614.34656 -
Lysope 18:1 478.29391 -
Oxoamide 191.08255 -
AKB48 N-(4-hydroxypentyl) metabolite 416.21539 -
LPS 22:5 570.28375 -
Caprylic acid 143.10777 C06423
2-Hydroxycaproic acid 131.07109 -
10-Hydroxydecanoic acid 187.13385 -
N-{5-[(dimethylamino)sulfonyl]-2-methylphenyl}cyclohexanecarboxamide 323.1456 -
5-Methyluridine 257.07794 -
LysoPE 18:0 480.30923 -
MGDG (22:1/18:2) 895.63354 -
PG (23:0/16:1) 817.58673 -
2-Methylpentanedioic acid 145.05057 -
PE (16:1e/22:4) 750.54352 -
FAHFA (18:2/20:4) 581.45514 -
N-({5-[(4-methylpiperazino)sulfonyl]-2-thienyl}methyl)benzamide 378.09763 -
11(E)-Eicosenoic Acid 309.27966 -
2'-Deoxyinosine 251.07845 C05512
(±)7(8)-DiHDPA 361.2384 -
L-Serine 104.03546 C00065
ADBICA N-pentanoic acid metabolite 372.18884 -
LPC 18:0 568.36188 -
FAHFA (20:4/20:4) 605.45526 -
FAHFA (22:4/20:3) 635.50208 -
LPC 17:1 552.33105 -
Gluconolactone 177.04012 C00198
MGDG (2:0/7:0) 453.19733 -
2-{2-[2,5-di(methoxycarbonyl)anilino]-2-oxoethoxy}acetic acid 324.07217 -
Prostaglandin H2 333.20691 C00427
Clobenpropit 307.07294 C17934
PE (18:1e/18:2) 726.54498 -
Coniferylaldehyde 177.0554 C02666
Eriodictyol 287.05588 C05631
Benzyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside 431.15567 -
AICA ribonucleotide 291.04858 -
PS (7:0/16:0) 608.35718 -
Naringenin 271.06088 C00509
5α-Dihydrotestosterone 289.21716 -
Ezetimibe 408.14142 -
PS (21:0/18:1) 830.59265 -
1-(4-methylphenyl)-3-(2-pyridylthio)pyrrolidine-2,5-dione 297.06613 -
PG (9:0/15:1) 607.35132 -
LPS 18:3 518.24969 -
4-Nitrophenyl 2-acetamido-2-deoxy-α-D-glucopyranoside 170.04585 -
PC (2:0/16:1) 580.32593 -
N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}benzamide 345.03976 -
Dl-Indole-3-lactic acid 204.0665 -
SM (d14:1/17:0) 719.53497 -
13,14-dihydro-15-keto-tetranor Prostaglandin D2 279.15997 -
Glu-Val-Phe 392.18295 -
trans-Cinnamic acid 147.04524 C00423
FAHFA (20:3/22:5) 633.48657 -
6-Hydroxycaproic acid 131.07137 C06103
5-Sulfosalicylic acid 216.98102 -
Epigallocatechin gallate 457.06918 C09731
4-morpholino-3-nitrobenzene-1-sulfonamide 287.05569 -
Dihydrofolic acid 442.15384 C00415
Ochratoxin A 402.08176 C09955
L-Anserine 239.1147 C00954
Taxifolin 303.05084 C01617
PE (9:0/9:0) 494.28888 -
Protectin D1 359.22244 -
4-Coumaric acid 163.03999 -
N-Carbamyl-L-glutamicacid 189.05182 -
L-Asparagine 131.04597 C00152
(±)11(12)-DiHET 337.23819 -
2-Methylbutyl beta-D-glucopyranoside 295.13953 -
4'-ethyl-N-(1-ethynylcyclohexyl)[1,1'-biphenyl]-4-carboxamide 330.19199 -
FAHFA (16:1/18:3) 529.42358 -
(±)18-HEPE 317.21194 -
13,14-dihydro-15-keto Prostaglandin E2 387.18835 -
GlcADG (13:0-18:2) 725.47449 -
5-Methylcytidine 256.09222 -
LPS 19:1 536.29932 -
PS (6:0/16:0) 594.34131 -
Ibuprofen metabolite A 267.12369 -
FAHFA (14:0/20:2) 533.45502 -
Deoxycytidine triphosphate (DCTP) 428.02652 -
PC (2:0/18:2) 606.34155 -
Sinapyl aldehyde 207.06598 -
Uridine diphosphate galactose 565.04822 C02199
Sebacic acid 201.11304 -
2'-Deoxyinosine 5'-monophosphate 331.03906 C06196
D-Ribose 299.0994 -
2-Isopropylmalic acid 175.06104 C02504
LPS 10:0 412.17435 -
11-Ketoetiocholanolone 303.1962 -
11-keto Testosterone (CRM) 347.18359 -
FAHFA (2:0/16:2) 309.20694 -
12-Hydroxydodecanoic acid 215.16505 -
LPS 20:1 550.31512 -
3-Hydroxysebacic acid 217.10789 -
3-methyl-4-[2-(2-methylphenyl)hydrazono]-4,5-dihydro-1H-pyrazol-5-one 215.09245 -
DL-5-Methoxytryptophan 233.09309 -
Ethyl N-(1,4-thiazinan-4-ylcarbothioyl)carbamate 233.043 -
(2-anilino-4-methyl-1,3-thiazol-5-yl)(4-methoxyphenyl)methanone 323.08823 -
JWH 018 N-(5-hydroxypentyl) β-D-Glucuronide 532.1972 -
5-Methyl-dl-tryptophan 217.09793 -
FAHFA (20:3/18:2) 583.47052 -
SM (d14:2/36:0) 983.81329 -
FAHFA (2:0/16:3) 307.19116 -
JWH 018 N-pentanoic acid metabolite 370.15067 -
23-Nordeoxycholic acid 377.26956 -
11-dehydro Thromboxane B2 403.18314 -
LPG 17:1 495.27261 -
4-tert-Amylphenol 163.11272 -
LPS 22:0 580.36212 -
2'-Deoxyguanosine 5'-triphosphate (dGTP) 459.97913 -
2-Hydroxy-2-methylbutyric acid 117.05549 -
Oleic Acid 281.24826 C00712
1,4-Cyclohexanedicarboxylic acid 171.06607 -
Guanosine 5'-diphospho-D-mannose 604.07043 -
PA (2:0/18:5) 469.19238 -
Adenylocuccinic Acid 462.06671 -
4-(octyloxy)benzoic acid 249.14932 -
Cer-BS (d22:3/42:2) 964.92572 -
(2E)-4-Hydroxy-3,7-dimethyl-2,6-octadien-1-yl beta-D-glucopyranoside 377.1861 -
PE (16:1e/18:1) 700.52936 -
LPC 20:5 586.315 -
(±)9(10)-DiHOME 295.22726 -
Estropipate 435.19711 -
ethyl 6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate 321.09454 -
LPS 22:1 578.34619 -
Calcitriol 415.32156 C01673
Syringic acid 197.04271 C10833
Prostaglandin E2 387.2023 C00584
Phenylacetic acid 135.04492 C07086
Geniposidic acid 373.11554 C11673
PG (10:0/17:1) 649.39905 -
Linoleic Acid 279.23273 C01595
FAHFA (22:5/18:2) 607.4707 -
D-Phenylalanine 164.07141 C02265
α-Estradiol 271.16602 -
PA (20:4/18:5) 713.41547 -
1-[6-(benzyloxy)-3-(tert-butyl)-2-hydroxyphenyl]ethan-1-one 297.15274 -
PC (4:0/16:3) 604.32556 -
PE (22:6e/2:0) 552.3103 -
Hematoxylin 301.07169 -
β-D-Glucopyranuronic acid 193.03522 -
(±)9(10)-EpOME 341.23322 -
1,3-diphenylimidazolidine-2,4-dione 251.07852 -
LPE 16:0 452.27817 -
FAHFA (22:5/20:4) 631.47119 -
trans-Petroselinic Acid 327.25369 -
MGDG (2:0/16:2) 575.3075 -
23-Norcholic acid 393.26459 -
3-Hydroxydecanoic acid 187.13385 -
PI (4:0/13:0) 599.28363 -
N-{4-Methyl-3-[(methylsulfonyl)amino]phenyl}-3-thiophenecarboxamide 309.03683 -
Diethyloxalpropionate 201.07689 -
(2S)-4-Oxo-2-phenyl-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside 447.13223 -
3'-Dephospho-CoA 686.14044 C00882
PS (11:0/16:0) 664.41998 -
Cetirizine N-oxide 403.13977 -
o-Cresol 107.0504 C01542
Fexofenadine 500.27274 C06999
LPC 17:0 554.34637 -
Dimetghyl 4-Hydroxyisophthalate 209.04538 -
3,8,9-trihydroxy-10-propyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one 279.09854 -
N'-{[3-(trifluoromethyl)benzoyl]oxy}-1,4-dithiane-2-carboximidamide 349.03427 -
LPE 20:5 498.26303 -
Homo-Gamma-Linolenic Acid (C20:3) 305.24835 -
Lauric acid 199.17027 C02679
PE (7:0/16:4) 556.29895 -
LPE 17:1 464.27811 -
PS (3:0/18:1) 578.30969 -
(±)19(20)-DiHDPA 361.23566 -
2-(3,4-dimethoxyphenyl)ethanamine 180.10295 -
N-Acetyl-D-tryptophan 245.09296 -
PS (3:0/16:0) 552.29443 -
(3beta,9xi)-3-(beta-D-Glucopyranosyloxy)-14-hydroxycard-20(22)-enolide 581.29681 -
Sodium Dehydrocholate 423.21558 -
Pidotimod 243.0428 -
Tranilast 326.10098 -
14,15-Leukotriene E4 438.22626 -
N-Acetyl-L-methionine 190.05458 -
LPE 18:3 474.26266 -
MN-18 N-(5-hydroxypentyl) metabolite 372.17761 -
5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one 301.0712 -
THJ2201 N-pentanoic acid metabolite 371.13483 -
LPE 14:0 424.24683 -
Gibberellic acid 345.13174 C01699
Prostaglandin J2 315.19666 C05957
LPS 14:1 466.22668 -
PE (20:4e/2:0) 528.30939 -
N'-(4-chlorophenyl)-4-ethylbenzohydrazide 273.07684 -
6β-Prostaglandin I1 375.21481 -
4,5-dichlorophthalamide 349.14288 -
16-(Hexopyranosyloxy)-7-hydroxy-8,9-epoxypimaran-18-oic acid 513.26196 -
LPS 13:0 454.22064 -
NAD+ 662.10242 C00003
Milbemectin A3 527.30878 -
N1-(4-cyclohexylphenyl)-2-[(4-methylphenyl)thio]acetamide 374.13919 -
Dihydroroseoside 387.20715 -
5-Dehydroquinic acid 189.04036 C00944
4-Pyridoxic acid 182.04587 C00847
Minocycline 456.18112 -
Cer-NS (d30:1/34:2) 952.95575 -
JWH 250 N-pentanoic acid metabolite 364.15121 -
11-Deoxy prostaglandin F2β 337.23578 -
2-Hydroxyestradiol 287.16113 C05301
H-Gly-Pro-OH 171.07706 -
PE (2:0/14:0) 466.2572 -
L-Threonic acid Calcium Salt 665.04224 -
Octanedioic acid 393.17798 -
Morphine 6-β-D-glucuronide 460.1637 -
Thymopentin 678.3584 -
beta-Estradiol 17-Acetate 313.18097 -
2,3-Dihydroxybiphenyl 203.06717 C02526
2-Hydroxy-1-(4-methoxyphenyl)propyl hexopyranoside 389.15009 -
beta-Nicotinamide adenine dinucleotide phosphate 742.06927 C00006
4-Methylumbelliferyl glucuronide 351.06973 -
FAHFA (20:2/22:4) 637.51782 -
4-Hydroxyretinoic Acid 315.19666 C16677
Prostaglandin D1 335.22021 -
LPG 22:5 557.29272 -
LPG 18:2 507.27759 -
Guanosine 5'-diphospho-ß-L-fucose 588.0752 -
N-(4-chlorophenyl)-N'-cyclohexylthiourea 267.07343 -
5-OxoETE 317.21155 C14732
4-amino-2-(4-chlorophenyl)-6-(methylthio)pyrimidine-5-carbonitrile 275.01715 -
L-Aspartic acid 132.02995 C00049
13,14-dihydro-15-keto Prostaglandin A2 333.20691 -
3-Oxo-7alpha,12alpha-hydroxy-5beta-cholanoic acid 405.26453 -
N-Acetyl-aspartic acid 174.04071 -
Creatine phosphate 228.03871 C02305
(±)11(12)-EET 319.22745 -
2-(4-Chlorophenyl)-2-oxoethyl N,N-dimethylcarbamodithioate 271.99966 -
Cytidine-5'-monophosphate 322.04404 C00055
12-oxo Phytodienoic Acid 291.19635 -
Cytidine 5'-Monophosphate-N-Acetylneuraminic Acid 613.13983 C00128
2-Hydroxy-2-methylbutanedioic acid 147.02951 -
O-Phospho-L-serine 184.0014 C01005
Palmitic Acid 255.23265 C00249
LPE 20:4 500.27829 -
Palmitoleic Acid 253.21701 C08362
Lithocholic Acid 375.29022 C03990
2-deoxyglucose-6-phosphate 289.03259 -
D-Erythrose 4-phosphate 199.00092 C00279
6-Phosphogluconic acid 275.02075 C00345
LPC 22:6 612.33075 -
13-Hpotre(R) 309.20697 -
3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 267.15985 -
PE (18:1/18:2) 740.52466 -
L-arginine 173.1042 C00062
5-Aminosalicylic Acid 152.03477 -
LPC 14:0 512.29913 -
LPE 22:6 524.27795 -
gamma-Glutamylleucine 259.12976 -
6-phospho-D-glucono-1,5-lactone 257.00653 C01236
Phosphoethanolamine 140.01147 C00346
Gly-Phe 203.08257 -
D-(-)-Salicin 285.0979 C01451
15-OxoEDE 321.24319 -
1-Methylguanosine 296.09982 -
L-Saccharopine 275.12463 C00449
Monobutyl phthalate 221.0818 -
Tetrahydrocorticosterone 387.19409 C05476
Azelaic acid 187.09734 -
Carnosine 225.09915 C00386
N-Formylkynurenine 235.07239 C02700
Deoxycholic Acid 391.28522 C04483
2-Methoxyestrone 299.16098 C05299
Sedoheptulose 1,7-bisphosphate 368.99896 C00447
Argininosuccinic acid 289.11551 C03406
D-Raffinose 503.1615 C00492
L-Cystine 239.01643 C00491
Oxaceprol 172.06122 C01157
N1-isopropyl-2-(1H-2-pyrrolylcarbonyl)-1-hydrazinecarboxamide 245.08173 -
Asp-glu 261.0723 -
L-cysteine 120.01215 C00097
Thymidine 241.08298 C00214
4-Hydroxyisoleucine 146.08195 -
METABOLITES_END
#END