#METABOLOMICS WORKBENCH 123DYJ_20250216_224419 DATATRACK_ID:5632 STUDY_ID:ST003745 ANALYSIS_ID:AN006150 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 Positive: 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; 0.1% formic acid
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 POSITIVE
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
Choline 1511223898.7489 4117817204.02859 3553563842.80636 4497883861.32864 4287506772.82261 4293275375.50166 4281850013.95183 4291426678.89629 4237676944.07536 4602694673.38946 3387462783.51153 4229922885.96118 6255773801.62447 5834950275.27147 5100068205.14521 4711905055.17458 5409434148.03158 5489391047.73075 4852750061.20223 11781751557.7059 5681406227.39715 5219744554.0291 5833851998.12036 6196576360.07543
Nicotinamide 3216258631.6001 3846670277.29403 3325340951.1489 3822578023.5081 3580701445.61838 3920218207.10369 3551973119.97142 3183074543.04801 3953791140.39488 5184359163.87635 2926493466.05698 3347499544.15813 9267662765.7407 7273281810.80754 8622743798.01654 7707297360.80392 7333372054.08988 6409650162.64663 5034576791.61328 5577824895.68945 6413761118.38786 7058712821.70096 10604317075.9286 6813056677.27897
Testosterone 4114161172.82849 5129651841.24696 5490381926.02069 5441193499.70104 5994894930.28599 5785115250.49996 2215631169.24745 2348558686.08076 6281179395.98909 6391188898.16658 1097124367.18496 1286150453.00667 838090425.401971 826729964.682699 631976506.1 563260956.550177 551700930.361512 492776197.701436 819595113.276357 821174195.717109 11169904.6513793 11463213.3742169 379363918.722546 369243926.245091
1-Stearoylglycerol 1044124386.57275 1195604014.72701 1285483253.68207 1255013091.00266 1413539207.69855 1496920749.66857 792887395.196648 896107402.840033 3393650072.79302 2756585211.40925 500143636.136167 515192519.429377 1067847580.64397 1095639974.65528 1382091953.04837 1336345181.55792 1814927102.36029 1684602180.73611 3311307699.12041 3736238846.42631 1467351642.39207 1400245705.82464 2892206301.42644 2461511569.81688
1-Palmitoylglycerol 880214055.828665 1014275048.82551 1211223902.23382 1174935393.68556 1300977559.04029 1207107895.62421 667727588.843559 688594223.176342 2300356786.26048 2150931552.08071 475966434.885567 467585319.111489 972138749.04097 1010307648.48505 1022605593.05976 903940292.917928 1082830328.12122 1192036366.41616 3254414594.07173 3002525254.04717 1372307319.93921 1423796290.26565 2686118940.36973 2422225392.68956
Acetyl-L-carnitine 1961479865.13339 1977504026.9191 2671274207.15574 1764873542.41715 1883290851.50152 2388288189.57644 1687917233.85379 1756890465.09543 1872886865.55592 1937325360.90765 1278378641.34248 1524958163.37137 1363330304.44076 1120885015.70035 1557587569.0777 1895606478.45317 2316723355.97129 2095615391.14378 1530563810.88876 1869801569.19146 3190812801.28308 3192201091.61095 1604529345.48859 1897900664.99284
Inosine 2017167285.34953 2088231164.60624 2678500600.50563 2236036450.86184 2786118305.81959 3428313042.89415 2126736484.06382 2370140943.07438 2647255006.03062 2426352689.72327 2050022247.44027 1672943103.5946 2118224401.00625 2153414324.7262 1755112893.45698 2716243076.34208 2127912909.68565 1745864089.98038 320941907.649783 323187000.741828 355160670.010552 364938244.729673 1073754823.96526 1316806068.67518
Hexadecanamide 923973223.47649 924214181.626461 1125162183.52132 1194766693.6051 1295557259.92778 1345634580.84703 1335301228.68731 1406621302.52512 2623268051.44974 2689338550.06221 724055283.580193 792058825.664309 2184302202.7699 2052565845.14135 2392472169.87076 2092836317.7809 2914925311.40861 2670904164.32299 2181401210.57095 2083018553.16848 1595921320.46814 1620076607.60502 2757076243.53536 2447544549.84871
Indole-3-acrylic acid 1127512947.11537 1369024201.63017 1262115427.37072 1329502644.31324 1364758320.69902 1391171909.81489 479775493.10957 536045196.830879 437281178.830041 992905912.879678 304453688.282025 347793139.049117 1375058391.27401 1299499490.04946 3179648241.33675 1152056872.07548 504567450.555969 438012499.182449 473895341.76619 1051886152.84657 497662301.382382 472237468.160127 1556811099.85177 1705878947.22809
Methyl Violet 25054057.1896399 24071164.0939318 26540266.079736 25944265.1843383 26265890.0511326 26416865.0648243 1110527369.94883 1106515782.91722 2153791853.67999 2169251763.32449 356650838 418974305.757158 145058243.61629 155851972.485351 200955148.940879 165894548.937508 885328404.145115 801927432.001914 53712745.0637676 51686692.5035105 255506244.768648 256121687.286485 1313053751.90983 1311267053.0764
Creatinine 129766982.936807 167147178.028746 128260485.862074 222138499.452753 721701741.664698 569708652.208364 212895052.533353 195150817.983066 119053345.459318 214452556.639333 170631492.147295 227291187.625644 1145970536.77258 288348390.524025 1083520147.06285 943794186.623222 2515438747.98238 875523096.54863 117621839.209402 158760019.931153 126312064.359312 127048745.468373 356176282.374895 286067380.617451
L-(-)-Methionine 311266471.957238 372097811.192589 345237004.087324 361585937.57812 395082295.489279 361098478.242416 327272327.769044 324651251.71932 543876664.701596 481251327.465065 322934237.014911 412387894.028736 1034690564.6649 1128185388.3518 1030863541.98717 891567396.902515 546269551.371549 567866748.493216 766539278.593146 779971577.80507 1796287353.35683 1823600442.17462 908773549.141209 1047054052.11707
L(-)-Carnitine 324314389.699333 390198623.9 292101949.637245 271596312.790215 242545527.171561 242953026.455331 314278105.272776 319286440.318261 258810765.355102 232209821.889101 306591811.197973 231188228.893872 282709436.199372 150650216.52184 518825320.63327 514458466.311627 698159830.346001 603777436.639385 689676295.050281 1093367555.02317 1756577247.79494 943075593.073099 343712136.500583 751005436.150191
Penicillin G 85512099.9713882 104936964.556219 105449848.721871 103486316.905542 108748925.08406 113328423.401451 1102284953.35274 1079603054.84594 65902483.7711962 64584083.9734777 74987421.0257809 84976287.0184679 123505464.724788 118831907.271587 540400394.699582 566531741.140727 11672192.9603046 12129370.5566441 1458508323.90095 1429884270.80068 921138938.878597 900032042.04621 667994914.634062 657414931.705652
DL-Carnitine 193680741.785417 246065006.680294 239363666.330177 196567601.674964 226669442.096279 270618970.290534 116109337.754975 126341430.088052 369729804.832847 305173867.321261 235883497.23783 164361621.915688 184149762.917487 262137548.024516 421123130.151362 427889413.980158 539644537.148431 502387133.299357 952313805.448773 730201278.356702 1238538945.17428 850904977.957323 318599131.54607 303909797.119889
L-Kynurenine 60072401.6509532 72638942.2809134 76007810.7897731 79270030.2672773 83592531.8455737 62885462.8026491 39354238.3064634 159091205.926359 154519397.29961 174683248.396423 257836403.64025 269362369.556865 586679686.556494 628102056.186952 177669782.110658 163964215.32246 519697255.081375 500849530.66609 350114368.009082 399836699.474373 1236459586.23415 1152820785.88033 483023804.32382 534558250.103937
Stearamide 275421685.70316 336932698.458915 320579838.06385 323432537.93669 372768077.886856 448954299.239658 408586003.682364 415043524.126407 968386901.958498 901985256.253204 283637948.783737 307763997.015303 760649000.58992 730719958.345142 1244447533.54909 1099656847.89081 1470883745.11268 1335403170.36734 485688110.749707 451105717.517908 420146209.931974 399426088.797844 892624645.060947 812805086.946553
Palmitoylcarnitine 69472366.8947249 83774058.7074511 86988391.7197885 80247083.5217808 103201801.863618 86435615.6848058 81701355.1995267 80594784.5384772 114408491.786922 124229902.146342 58671502.6916886 61847387.0068504 117752292.202377 108617600.749035 114569421.079081 114423046.566974 162653301.730166 154731239.967872 169671699.494516 43486258.492328 663230893.297992 641682759.22202 155050578.847656 137001649.740981
Hexanoylcarnitine 141725276.6 188428126.621598 203189187.200473 204161091.685372 223421848.464736 201074632.360183 134873491.915211 137814921.504134 208523428.231879 219224829.570252 111938082.95096 109717790.770342 73409229.7037236 80803709.8727039 135071746.721894 91107959.471889 105366793.187431 111665757.758295 228808958.621532 235655796.314299 512994593.459468 556104942.933988 175692747.755149 165561280.563873
Monoolein 55976966.5402608 25578049.9793046 24642413.3603183 32647078.9489296 28400291.1078499 40558203.5265183 44598874.0285743 25159212.7586845 67983398.4425577 77318263.5929332 19763088.4675695 22836755.9835724 58159894.7381335 51694660.8333899 30744941.9082324 31835180.9011063 31331909.8101436 32547208.8541473 305905772.214018 281906229.591374 25063112.7516563 24944184.1886097 38854787.7123182 30768224.0403275
2-Amino-1,3,4-octadecanetriol 146135382.350483 190172746.148921 193178274.983696 175026892.162014 210460003.257548 194315491.332358 173563417.606997 182477578.8 113673989.848132 119843841.072632 171777495.207508 170679786.084743 287349677.215502 269482138.50722 334723237.800977 323589200.985939 236169664.371342 227975870.39599 209044652.715576 206755930.4 235267356.780203 221511131.591879 260025152.093645 235392220.187811
Indole 36368038.5733729 43394983.2131644 53547132.0217316 45204122.5585179 50117070.1720741 50486938.8399072 42631474.5524474 43303362.4277614 74292205.5410396 36570038.2404352 50020313.0535673 58577830.3707792 113395159.622866 105636377.485584 128944318.699037 106657171.233818 103930576.934701 92435920.9261041 66432802.1589151 67145429.9485056 144138324.678527 243738308.896318 104862813.707113 110379001.507775
DL-Arginine 42675790.4074835 55012102.8680902 67929854.9627052 56978782.5161196 60951854.6409464 69905184.0655204 56217413.9566889 59197974.2284366 95184250.0606217 99568382.1757758 75412811.322983 86044160.7671502 156009239.938752 179871684.116967 118203480.624873 142246795.50543 151018280.073917 146304035.796307 214868972.305849 222000667.186006 237649530.747836 237985059.033097 194165989.558236 198515747.390582
Propionylcarnitine 52846445.2258217 50911998.2432357 220649139.532855 57594063.8013899 82097938.070087 93233608.2023123 26030278.5375669 27834947.0531436 62338605.4886169 59109744.8249956 36088525.9586798 32774605.2758619 35548698.1252513 37170990.0901787 48103506.4320968 56202929.1269086 149420972.622103 61182721.7218114 78075711.2332718 30673724.7616505 66142389.5381179 56836372.5303472 43160295.8342159 44404018.2805073
9-Oxo-10(E),12(E)-octadecadienoic acid 42079539.9192316 58026956.7915532 55155368.5731593 44248160.4678456 62987580.0433583 61333652.7802474 46344035.8247117 55076721.1997565 62610601.2677115 56307829.6960722 44706704.2275617 50928846.6574124 87008248.9243187 76659892.056214 44242575.0986329 42958776.8013066 55619477.8904668 41738137.3358746 193537658.798198 188964604.816434 28854525.4620525 30691107.9535021 117104634.322944 112448903.627136
Cuminaldehyde 103716516.43461 117978935.573673 145426208.363274 126790950.991229 148926036.20873 147423493.792696 137462416.751471 143195371.1 147980975.041531 140089323.823489 148209212.917743 147719766.802845 183376943.552698 184977869.395883 173225461.735203 176278239.509745 160326206.441387 140000639.382753 145222536.793194 177315456.974672 175835747.083701 197842970.291902 230743219.316196 198378563.883367
Spermidine 144162819.01377 173145092.408253 166975527.127935 176934978.632167 195221882.93729 180091467.139764 233685985.689063 233769666.777488 165138919.361176 161173252.760448 187664483.607588 228403024.447257 195345867.647626 194015121.975261 226334447.138932 212541067.169215 218422087.087368 209376999.805469 62078168.050871 80384097.781121 98280528.9728162 99832850.8321794 226916976.428507 211354453.244232
Ecgonine methyl ester 16889469.9112414 27390767.5854891 21874778.8392836 20737707.8991519 25747992.3276118 21317853.3282436 20113585.9186081 16778467.3221906 4711561.86017106 4731129.66026122 18636972.5143301 18757205.3786501 60056419.8307356 63772757.847821 67947662.1996726 60018183.4684785 27595958.0601707 20779006.320144 81040484.3011431 85322660.4136004 187166581.153957 192389628.804588 68486556.5834514 62916371.8124138
Cafestol 16784315.0283357 28717905.4296497 18855233.6948599 30537063.6847051 19557041.0756909 26046154.946074 25266426.4368475 25115390.1380365 28916437.8917697 31910275.0232373 24482715.0885151 25160114.1815297 27453361.8969252 22312467.1500367 21804371.4466383 22759968.4634026 28425497.3656383 14390807.7359694 58745178.0514025 50126807.9751513 185186681.636119 184712526.764134 61290301.1880009 59513851.8444066
Nicotine 2276232.85530923 1856075.21050866 2572637.76524533 2714947.7531422 3919899.54806722 2947950.43281738 2753060.07673676 3167166.93810689 3393439.54328137 4557305.33157322 3738745.72155461 3172604.52530076 120228324.070927 109153147.726559 106633844.448019 156749470.307275 4274027.89593771 3358439.4087415 3538336.25611254 3465283.29843256 2450044.88523414 2448413.1610502 3833076.99193151 4907460.3654178
2-(acetylamino)-3-(1H-indol-3-yl)propanoic acid 1035840.53689795 1432469.27998606 1277175.6487298 1413215.00158209 1504671.50435838 1735972.16304348 1049618.88715871 1372716.9477841 1235238.12757036 1825301.79819625 1222362.0287718 1242894.43850409 148583906.910834 138670046.233247 64261843.461258 69548458.2825311 1722027.81049456 1394280.91397797 4683119.83058112 3271241.54557889 4491887.94283524 3753026.87310111 2782360.56315127 3586016.39716015
2-Amino-1,3-octadecanediol 75209065.270232 75006792.7284175 66203207.1769191 52603587.0805442 70029723.5571055 122242907.267847 66768719.1409587 79422151.8985439 62113727.6658831 138065461.664879 64322616.7182772 78079302.8835026 99397255.345707 72276382.6206805 89292846.8922112 12033803.8202926 89005693.8342533 70148602.19 95828783.43 46668327.6584712 43464254.3605113 29562317.2003573 19662603.2071272 46824565.7453797
Octadecanamine 87350604.6569845 37307057.3172834 84608243.9236332 87429449.9900075 96388316.6850732 131127206.199926 81743317.8417244 73338129.235557 88775132.1276909 75714526.8842161 73207682.4585278 122909080.799956 92758092.4554591 89885650.2109558 92797899.6290899 75553276.9085315 95367943.2342337 81400848.916883 71488512.1319213 111675247.062743 70059297.7439264 88484860.9273777 95371716.3039938 70582248.1641114
Lagochilin 3823043.09031899 4552876.16277932 5220255.46094126 5182230.90140175 5695798.98116419 5257965.64291849 4528341.72440215 4607737.47632933 4559446.00903627 4330053.8933033 4696838.81841265 5064413.27553408 4830274.91831041 4402385.84051581 22101739.9287128 20977632.782665 4301411.04100352 3989273.88831952 98275315.7850212 106967833.569692 48157877.0514149 51121239.3722047 15226775.8921042 13190163.6614038
Tributyl citrate 8183670.40789244 7137503.1713809 7360258.4772099 8262344.12635888 9116210.46898611 9424786.57401921 17385686.2912496 15227641.5846679 8240263.74780245 11819155.0879262 7848953.47035108 9178443.13529444 12174922.7610703 26890009.12 93662973.2050326 93746084.8954417 8455464.01114036 8019606.89231348 10370113.2224339 8671979.73307562 5793867.0120184 6997466.41214052 10148724.1503156 9360143.08229423
Androstenedione 64284635.4983631 73778129.2921117 85170243.0036015 80354230.0282638 93240955.4390623 86922800.095819 30911300.0147762 31864867.8882132 68212057.3128041 82968877.0824803 19696898.559634 19441530.8029302 12086293.8121899 13149916.8219747 7379790.09145949 8422699.51998585 8227118.07229579 9174123.0138875 43654931.8984303 39269000.8243098 1600936.61712193 1538256.01551671 13168390.3218604 15926285.3747344
2,4-Dimethylbenzaldehyde 51640795.3239253 67872382.7185035 62649760.0134722 62820462.2114023 66721598.3239112 78443133.6738511 68325133.3946117 70756914.857819 67806558.1218631 84600986.0264056 57030886.01 55352878.0069823 60046016.0143671 70955890.8058738 55744747.9184659 62049535.4952628 52201235.3296685 55217457.2902578 49363069.2529556 49690723.0532432 61160092.3876706 66974177.6512932 80202563.9603853 62668651.723104
Hydroxyprogesterone caproate 17197294.8080765 22671266.9583357 25323066.7518584 26124034.2872231 29072728.9419336 27291770.1201222 9179090.82227096 9180697.45233802 67670580.8279761 73477491.704696 25244235.7708347 28403359.1493822 11100349.3993877 10731829.3761373 2334142.81021157 2217379.08046672 1147628.73622083 1284858.73496263 2053245.91313563 1655658.65988561 857341.06102531 1044507.00607295 7004446.74028282 7183039.80232444
Acetophenone 47316399.4141427 55268571.2960636 60680236.5699846 57957253.531394 64244933.837518 57772919.263438 65206606.8133118 59718585.7799545 62191380.8361065 69922459.6217723 39392773.8301351 40011343.5195455 58183238.041966 60643524.0833627 51658623.5054452 46008144.3846363 43507766.0562354 37730550.8220143 44217765.3361235 41972611.28 59829645.2211309 55724082.8353629 59331322.8119205 47526470.3976638
Methionine sulfoxide 29720903.6434739 29420950.1646994 40799695.7230283 42654895.3491664 49544994.7000369 43962775.5797284 44289668.517418 44266585.7992613 42155728.9015915 51799019.2252769 41539692.3362501 36093999.429253 37177338.1511497 38008701.4935261 49524001.3664283 49355170.7324946 49435512.1839971 45846446.2123154 46865765.8915523 43988763.6324673 60994309.6703646 39184796.191973 43583312.8601143 44690837.9243483
Leucocrystal violet 1496019.49836966 2115020.87525766 1839996.41027868 1739454.87489357 2400231.30969071 1992183.08953986 11642921.7087771 12301881.1149611 19781794.1460083 23857584.0675085 5427873.99954133 3545874.92560317 7195354.79216036 7685770.91900145 16184178.8108539 14644445.6986953 11095752.5890417 8097363.11678208 8101269.88739422 6974897.91414715 18791169.3659248 13458628.0113982 66673896.3398126 66144419.278616
Thymine 42990574.6481773 53370261.1752845 53846064.8159003 56750000.0022087 62691936.4847615 49613146.7682258 48360700.4312362 49678506.8238592 45382614.5597925 44160589.4622843 31410873.3740266 34709021.5749177 30240237.6732678 27321683.9461248 14439532.5331464 12215119.7030389 51865074.3903093 50660419.882243 21486563.3508089 22032268.5759035 6679116.62057076 6026192.60197777 24608873.8311907 26152442.8614817
S-Lactoylglutathione 24683473.9652633 28666650.2341937 30368853.2279145 28829332.9904517 34662136.8849744 30675996.7342284 25730365.7003034 32951954.4415297 7129433.94395309 7269747.97582802 28980435.6488343 31205709.7903861 55052032.9865862 54607384.7571515 23913827.2659951 21580648.3789447 5609731.52253889 4876958.92765338 1209995.4874841 1158981.38514082 1558044.19174095 1531227.64401472 45852636.14 38160528.1207696
(+/-)5(6)-EET Ethanolamide 3632678.82540426 3774745.68575584 9682871.07338385 4840565.34133438 6417098.51550343 5438475.34859483 4928845.00675393 23801372.597743 14892280.5744094 10560023.7153793 4868914.19902411 3903937.27039881 3836176.00059523 3356284.93643558 2974559.40123912 4511818.40082945 11486988.5469327 5940046.3157687 41750742.5218794 46435693.666038 7568993.59764547 4891815.45136753 10263226.4725891 5576201.99913817
2-Arachidonoyl glycerol 6594514.49719899 7502438.6418588 7765721.59104669 8410019.29947908 8656536.15680647 8445993.91950757 6027712.14518227 6560722.80218691 23179297.1523436 25237009.370708 4931784.40347406 5546377.7388127 21170949.5794744 20413729.9538377 11331889.5313649 9652648.33187555 15210456.1324613 14931260.0878816 44606659.7569792 40988251.3704861 1997265.78519717 2194639.39747423 10845622.6856302 9491201.59905504
Cortisone 31037054.0269731 28695978.3785199 49140105.6865378 38351483.5513017 39816860.9403355 40823397.805548 12810380.4764105 12593083.1422254 15957319.6678383 16723273.1999143 6646631.08024829 6517152.39629094 22212870.6288617 17072449.4452436 4890004.22292337 3271497.75097695 2110300.43847215 2507595.6640319 3885388.8121661 4497315.49230483 1277314.89927576 1255628.77980224 3324235.58469253 4180565.61812116
DL-α-Aminocaprylic acid 29223389.3274702 33210534.1529427 42065302.0284221 38949405.7842351 44363521.4812008 38998746.8588628 9160189.48038979 8140958.37937695 12200553.2857974 10554789.9046314 12982669.7209128 14117214.1111578 18870908.8032202 22402814.6727295 11993815.5125044 11991339.2593732 17100536.2862944 15666686.9823396 43347083.5630528 41910394.9110539 15083249.1862078 15043844.7144211 15926461.4821934 15089884.6021593
N,N-Dimethyldecylamine N-oxide 27575965.5323745 35941799.3861762 37607088.4625479 39439724.1898958 37594347.727399 38155963.6908921 42356964.9103426 54253532.6087081 31499141.7632117 37306944.6453296 28928184.3927208 31422587.3467632 34032652.6595946 32542231.0808589 37446821.3659326 32788836.7127284 34747899.0268145 33903183.4843632 37329491.3182435 32477995.3369147 26748642.7563965 27261277.4436892 50428825.3438483 51171655.2919004
Palmitoyl ethanolamide 11752636.0943968 11027782.1549676 11329324.2891206 13156672.5568711 14214701.5245772 15228931.257363 15485737.5236609 14613039.6978707 12780800.543055 15551335.0197839 9684329.22397436 10930406.1201416 15933453.5637368 13996529.0549324 14228273.0149123 14130645.1520843 18717578.3870241 17795650.8813935 14251143.3319756 15335035.6735284 41470882.7628262 29871396.8512449 15074541.8843117 13379757.6470046
N6,N6,N6-Trimethyl-L-lysine 17333892.8203334 21460434.4017325 21673781.1482041 13689370.3748247 34439872.2155075 18920410.1233908 23375788.1733354 25540567.2613096 20328159.6338659 21050230.381224 23453789.4800095 44582891.6987754 15075615.4877532 16688752.0725653 17777249.1055868 18251231.5505467 15956133.832665 14554887.3835421 8842048.30638639 10499363.6934958 41289699.426717 38609211.0135289 17832671.3931559 12634449.9426252
Methylhippuric acid 12562540.3687236 16102400.6428148 12294249.1617851 19275118.0660179 18553657.1761136 17568903.9377117 25310004.4080986 22443074.2211825 16180136.3266972 28285305.7219915 30492397.8422802 28291096.6680414 14780182.4638028 15419048.3601505 16139381.4709408 13858949.4216092 24241455.9453099 21800080.5414222 11218095.5907083 16899259.3696197 13141165.2374891 10063722.9809088 50884639.0118305 41232384.0098997
4-Methylumbelliferone hydrate 11875914.4176028 15442435.7680568 11385132.5664521 18459840.7428906 17530779.6175135 16752569.8718553 24867133.8413398 22027923.757092 14220412.8789998 26681762.2546747 29044136.6026272 27015734.5425111 13524713.0788066 14017982.1579992 15427858.7777082 12634890.9319605 22835749.0602315 21174196.0997826 10260504.5399621 15107011.0273919 11644008.8646417 12419783.490036 46712368.3887409 38475007.089386
2,6-Di-tert-butyl-1,4-benzoquinone 26792138.2628115 27737688.6334452 30242591.7352539 28287141.538648 35972969.9125335 30641290.3939459 21608908.7450167 22845765.0725355 37583744.2541891 37255983.0665486 13056455.1812133 16340281.9611551 18624892.8281836 24023788.2643206 24675755.0942239 24478111.9864703 24982679.9187672 30490219.1928729 25577141.0636928 26638618.3119332 20202191.3728937 24052617.1128277 27616371.6080975 22819612.6903212
Cycloheximide 6005719.59438516 7332334.8726052 7927585.01746529 7578677.10506621 8666921.42016606 8191780.2800907 8440889.20359124 9998274.39873064 11850946.5258882 12266867.2999166 6356021.6643291 7583962.17742289 41686659.7042137 38542397.0116498 35384550.2045623 21215307.4322337 9933853.46308408 9763167.73522931 8578891.47173155 8251173.60729265 7295752.89882076 7999461.55296543 8600586.39503458 7451942.79631451
Cytidine 5'-diphosphocholine 27151497.2545547 35327572.1653625 38107516.4910642 37845887.3455117 31149735.6389393 6344876.3953156 20859208.7780532 12500378.6624889 21576860.227465 23572375.4411913 12669407.838455 26171109.457041 4733308.63182135 28062442.2072923 26986452.9197406 24680423.5591695 7435936.49142989 6182743.32033761 3173763.01527997 3490746.80774838 4666796.6496723 7285328.73354777 28942376.301349 23800360.9231918
Methyl-2-aminobenzoate 6173147.86548324 8022750.97473087 7500759.17167152 9632071.2491952 8173881.87704574 8356786.54543506 27222301.5372651 17090039.975103 12707504.7205137 23907062.457905 33743586.7756805 12243460.0928905 13216066.6327232 10154106.3561623 9152054.29668559 10045883.0127815 12524663.1985516 11618815.570828 12033602.8071426 12407708.6871963 17252254.0598254 7962295.46425183 26821392.9093278 38817953.0223931
9-Oxo-ODE 19234072.6709683 25227940.2090294 22753297.9615476 23647123.5173467 26566115.6193039 32446052.7088797 26025681.6981679 25896042.5181553 29012157.5053708 30833535.6432254 12931953.22 13446129.153078 23439404.7413064 19994444.4460958 13530552.8217125 12956655.4196728 14946071.3684184 12856317.743303 28842966.7830737 29080056.6952719 18787610.8828676 17709873.444788 25721607.3712924 19472264.5684707
Leucylproline 8017668.2671263 11716482.5486207 5523671.81386062 13738269.2341555 15311697.4382587 9761871.29510908 6330678.65543537 12697939.9629216 6284328.33710595 7126695.88694544 6117544.80252675 12193207.591609 30419970.9956523 21576208.3634739 21197325.2759323 18155876.1244632 9460657.82437654 9780116.52560504 13762687.1578263 9840755.66306821 7265346.26377328 19157542.1255111 25891049.030619 21347890.2953282
3-Methylxanthine 16363186.2486004 21149151.2789019 18312535.1046806 18302721.4498931 24822468.4066556 25320893.858453 28361552.1851081 26275408.3400815 8476735.43432961 8009543.51277745 13766136.0700643 15149654.7565359 12400972.4253847 11285094.6637945 24122894.8063914 21833762.0781977 6333626.45673905 5995516.37874168 9326384.16254151 10141018.6523408 11807296.0384909 10790665.854451 10598947.4005676 10090159.9028326
Pregnenolone 16409257.8938734 21205503.596814 19962967.1609046 20364668.3322718 26807109.2973491 24454124.5519944 11531396.5856035 11290773.1634413 9774603.06729042 9784985.34152122 5810243.60007519 6178909.59835431 5936580.58113654 5417228.08771995 14823759.5979887 15640189.4639827 8865583.51393312 8041720.30279723 8113247.59137705 8690093.19438533 6673527.26258801 6836503.9965065 10925278.6533301 9817267.60155403
Spermine 11692753.1944304 13404907.3739858 12412229.6883749 11886661.5893096 15050001.6869656 12795023.5895522 26855532.4193733 24973805.1390661 7334677.40365643 9304277.79762295 11578504.2752426 17839942.343886 12045826.4904929 12727270.8733582 7404631.90981585 6116552.64311779 5780716.92837536 5864723.87262908 1494927.65020503 1612103.0528433 8267761.70482928 7663367.11776004 14867638.5177347 12802312.3906736
3'-Adenosine monophosphate (3'-AMP) 9535137.87070946 11221637.4967005 10075143.3023548 11097772.5411348 14956260.0131456 12388649.76 6587363.12489305 9277487.36842459 10980543.6075708 11547301.1243512 10468633.761421 8998547.29303007 14947459.9585451 13561828.3148435 20419051.0749757 16647069.3897496 24203667.1488929 17778107.3701059 11961846.4856549 12330620.704661 5690231.26205436 5129655.44801025 26649856.6811648 18709644.4610939
11(Z),14(Z),17(Z)-Eicosatrienoic acid 6782329.30752901 8272199.91114857 7343230.44769926 7954521.43484542 8466851.10456864 8363546.98844294 9144436.26894438 8224906.37568919 19666076.1611411 14063973.1823419 5509936.05530088 7409121.28008059 11342636.2069992 10133199.707922 12226361.7253906 11144903.1634493 11071796.9184279 10620620.9243187 13751103.0730843 14220099.4689441 16174294.6409642 14179106.6317447 13284566.8114658 12159148.7624722
D-(+)-Tryptophan 959834.620503852 738528.946018566 1113841.68118362 1405320.62441208 1320171.49005025 1012667.28770047 425368.217634123 524343.848682301 946434.42371292 329852.35108378 424905.119920479 385495.304339743 1107115.51053193 1001720.70847818 23659136.7577247 2065901.74979454 418614.682406368 653536.94691442 1267305.40070149 804918.182405809 903956.983910685 681336.778 1050136.93443906 902903.862492684
1-Methylhistidine 11357159.3874723 15815364.5733316 17884439.3775937 18329022.9343285 17747332.0432189 15040745.1137598 13416903.2397052 16456828.7989277 11582567.7670805 9801832.02816754 15842960.7353197 17329686.9630873 12294076.6613863 17585255.2877128 16984935.5516198 17748523.3832835 18311156.0323494 15439884.1161652 18343476.2547839 17771632.0753578 7670488.34479255 8021257.778 12282321.420492 9937276.17799693
Valylproline 8559047.84199008 11344053.9685779 12312234.0768919 12578693.4761456 14087844.442225 12360287.6771525 10133150.4967242 8449208.28192495 9814802.98042583 16726381.9024886 8590398.80161204 10672529.9710515 12139948.9926355 11777483.7333548 7817825.06047166 8459909.35162887 13342412.728815 13573304.9006792 5320686.02041232 5058085.73439622 18442606.7588805 19107184.5599167 12449439.7546866 12661564.9180246
D-Cysteine 3333539.83613557 4053897.40950721 4555265.17983142 4135827.80771867 4533801.50539003 5003938.91553191 2961211.93302418 3025137.22215817 19002913.6965715 18866946.792408 4143981.20950462 4597765.93622487 5217518.03811756 5788379.05723376 8038196.35748788 7549924.00095084 8170921.32011828 8808960.48641535 11244157.4108398 12844151.1250465 12325927.5082536 12177992.8124394 4808000.3151792 3940655.46588745
Progesterone 14109868.861399 17120266.5742121 19898990.3577057 17686513.0396591 22240101.1940286 19374620.0449183 12179669.3938971 11227192.0176938 9294282.96693798 10548420.6456057 7203441.67659347 7864318.70001141 4577445.7848941 3956421.44621299 13168779.2372017 13667147.6236119 7902785.6253625 6122441.04967788 5297587.51279688 5974634.00093557 13441458.064455 12513116.561336 7012958.10750445 7015797.56864436
Tetramethylpyrazine 1896442.78068026 2018521.72649449 2428043.85243751 2357161.57775562 3258899.35090177 2920389.06518687 4221960.35047971 4512114.10041505 1235965.6896301 848647.482366363 3144389.37424531 4199630.13894007 8472371.87995496 8143063.01893878 17012208.5912271 16430972.5490416 4396196.33894183 4534767.66597456 17448018.896269 17691965.6475225 11128194.586145 11473003.744683 10306613.9571031 8233368.23157749
Cholecalciferol 786648.887848311 598574.156288084 534138.565629059 326735.685697767 499590.08245042 452594.678949161 705181.646049341 488992.997874548 378732.783536239 468128.152141826 1117338.74794031 371266.485270619 496603.065177035 636492.06709482 453909.332424049 357217.518164782 314480.818038317 366284.849549895 843520.357369635 886047.20279851 16287365.4519641 17476860.0985642 606326.395598224 773366.832478474
8-Hydroxyquinoline 8429629.51618759 10225570.767339 10219443.4313029 9765729.10683182 11990466.1398239 10519420.2982388 6306935.15058225 6242676.40931558 8626381.11973547 9360282.34257816 7512467.28113964 9083656.20162748 9617210.16271319 9300627.76087824 9894867.40451176 8715665.65071683 7454546.60586708 7437645.67859901 15073507.6378149 15547181.5850813 13471206.6543549 17317865.7210791 11015082.8405736 9344190.68332398
Prostaglandin B1 3798927.63237386 3311401.53335832 3688490.74410108 3657080.45323677 4041087.70739103 4085319.71080693 7927344.5857321 8198384.10656712 16707476.4265426 15973279.2694911 4720337.53203034 4858823.2741193 5094864.68978135 5057840.32805194 3980041.30585486 3793184.28713793 7225570.66144831 6027793.70808381 3290505.60990782 3244505.17503067 4599588.81913291 5164206.45155108 10492573.6879562 12340370.7673364
Decanoylcarnitine 4261608.14531161 4990322.02926873 5163485.73013793 5312884.60333431 5403173.09861907 5581249.2884449 3079476.21373142 3803096.24128737 4153653.84268761 4625947.56645291 2624288.51461586 3191440.32194136 1289417.81906967 1077647.07266362 3316386.23702934 3444903.77750672 2510841.14516155 2590590.64102445 9098437.03465876 9702736.09675742 15711597.9711837 15466137.3046656 2639118.94142393 3139655.8480666
7α-Hydroxytestosterone 10063845.8420846 12382928.6765623 13439860.3670664 13650426.5859154 15917513.8184491 16786121.7791321 6231743.48862538 3391207.48608154 15063752.083848 16151803.9607448 6500550.09026461 5828310.07656775 9709006.49649072 9320766.56182938 3080461.70080067 3089736.81612143 2054480.41528373 2482689.45414409 4095204.20225765 6330670.10943478 3669299.40050169 1207392.52795236 3177811.76224695 2738574.27400564
Histamine 518069.209116267 617037.903481704 1007938.08762949 671415.784223895 1200205.90766792 729420.962045751 644085.688576962 730097.09070107 863385.89424338 1029007.95186536 1688748.14538414 2117046.42546982 654224.821965184 621779.494371328 1793061.65718967 1449614.01814179 756876.319050551 898781.767368039 8673640.23677234 8988279.83948322 14087964.8456445 12268345.3445642 993581.991214684 614183.310459938
Thiamine 5767672.36016122 5333751.27335129 7945187.43380171 7296208.81211151 9078336.39401862 7021204.64144243 8251268.7108474 11366318.8277494 7071863.46258796 6882148.92032805 5642338.83581642 6367659.6280465 7075509.33967843 6476145.77213476 11446508.3090469 12997132.6862793 13886659.593952 11779358.6972788 3709700.26674788 3039111.40422764 13450166.5999733 11744787.8326067 12039985.4176661 12678158.4643255
α-Aspartylphenylalanine 3522681.39889997 5171428.69887371 4680813.45916721 3295484.6196176 4253118.73536323 4202395.01611902 2852901.80979883 3297196.17197486 5371954.21761169 5773130.67846867 4463892.67178339 3549086.97303671 8561893.13434396 8392338.15981679 15590618.9708546 14781028.2230895 5057257.91219785 1000567.57479752 6018707.4965785 8220413.02080671 5638580.2693113 9863747.72082625 12686616.2569298 5213691.43255523
6-Hydroxymelatonin 1466233.5875497 1291717.24445105 1908369.90115236 1579446.32890488 2215776.0742291 1992922.15057187 1179562.85352568 1625299.32797675 4887611.4896634 5095517.22075857 1967142.65116652 1923856.01840621 4408572.07870926 4459272.15122703 5792028.29831805 4198991.46690925 4207744.832 4575982.90531898 5481979.07422043 6376486.39255557 11153110.9570209 12503503.1875943 10317554.5117915 8072045.85083798
N-Acetylornithine 5644882.01706267 6366130.81830811 9099140.90618262 7049571.45979089 9742346.26110011 8562839.58801102 7249296.75457695 7758219.94862378 7047093.64418932 7661878.90014976 9777330.73695591 10657594.5492768 8370763.49367794 6134713.09542444 9909359.79018809 9383925.57646649 6924009.2806114 7875545.79428302 7048483.81039842 7504813.02176881 10640111.5146612 12112459.3436019 12403183.9705201 9545737.49834177
Palmitoyl sphingomyelin 7479462.38444446 7884995.72069594 5777513.46698511 5405110.32711947 6988977.75536298 5540541.36719714 7913263.81048403 9875583.22007974 4530689.20726226 6030837.35035176 9484853.64181192 6537868.85433078 4328839.2674696 3021047.19989124 8855892.27865653 6866614 7619734.07550619 7193819.61825307 7552105.70335364 8747594.8979745 2079072.31841373 1469847.71276841 5085399.00413456 3521799.34995983
Cortisol 7254907.13647867 10706700.5208967 9100181.56355657 8732588.34249762 11850740.7957152 9874015.06243536 4163754.38022838 4544409.79506272 4431599.78817249 4614912.86732052 4616911.23009964 5805931.05713636 4826309.65388009 6489334.74130576 5389696.31009244 3590180.03336631 3667228.33641471 3870016.02992687 3176347.0316711 6944955.28808581 6416203.69981381 8016823.60077466 3489456.26648669 4698912.45578815
Epitestosterone 4082548.86000794 4684492.05551824 6146100.02988904 4569631.23189043 6180159.7423538 3912223.62628168 4267854.06623643 4098131.75494932 4362695.64251846 4683979.50489696 3368541.24063382 2450132.66353253 3827436.20198217 3703785.63350668 5981419.75903169 5942859.61906195 3261970.78002129 3135550.24244838 3499639.61370522 4475174.12814032 10030209.9981746 7795268.32564808 3684550.79470749 5681951.12385843
Pyridoxamine 2827288.52794526 4349194.60640332 3620695.09528777 3081617.77288115 4454332.21942882 3918530.41460298 3542587.713 3827726.75238925 2471747.33653946 2974994.09287108 4150326.98624967 5290158.3482708 5082409.66967446 5255160.25827051 5718697.83575747 7381644.49502471 5345293.71094268 3348728.04815187 5464074.89665199 5776845.93573033 7528356.5580726 5308242.53455114 11457486.6300217 11425546.8711085
2-Methoxyresorcinol 1309844.36948903 1547641.2947568 1892281.56185855 1954324.8816153 2033330.59918876 1975912.16113782 2241010.25128954 2167993.41545924 1248873.3713776 1405736.34140391 1640463.13350361 1818949.89515644 4100945.91087877 4575121.62108961 3313223.1094639 3315866.94918497 4022702.56602689 4261444.98401444 7018124.91671372 6095112.40125216 9438629.18193669 7460126.93398385 9393267.27485886 10586898.8323673
Dehydroaripiprazole 1996686.53782304 2256446.22259651 3323327.76081842 2438456.88507268 2735659.3637289 2406614.24718133 2625254.39012918 2387215.61659869 2400117.6920599 2306869.82408714 2552081.53894153 3416885.08662559 2302712.59331859 2161256.37319515 2146400.6456085 2131657.33995439 2165489.97054806 2309474.19210224 6906913.57745474 9166170.98939917 2369076.01300843 3681126.95747539 2088564.2518934 2163789.10642848
N,N-Dimethylsphingosine 3795001.70111002 3438086.62358529 4455756.45618418 3906999.24074455 3679366.22525203 9872822.27485691 7044382.57847795 5889074.10082446 2589054.21765066 3156647.22386827 4613531.63787388 4980148.91045073 4800432.33378608 2277459.95385772 3026464.81250853 2493925.23964095 2883908.26152613 9502603.319 3475223.23375584 3795659.7665313 2522475.5883366 2810390.37946864 3307945.0342974 3086248.07340618
Cholest-4-en-3-one 1780372.7838797 1640632.91651303 1215874.9627815 1254747.46018323 1308059.59011247 1833527.98614945 1847939.40814098 1734144.21570113 1125399.72146904 3238178.71492623 2234616.93658789 1011193.2820975 1277081.6482733 1731813.57723564 1418729.52270754 1044415.70654263 1537822.9708275 2107466.94630115 1062932.31628731 7238906.79178402 8305521.6223644 5391802.49157773 4173136.03142754 2322330.52372729
Docosanamide 3659898.70255167 4094371.13586038 4790147.79753488 4901790.28159877 4965153.88678145 4747477.90086011 6241108.45265571 6380885.06033356 5197243.54905883 4976828.3741733 5087216.01061582 4135944.33843523 5747887.07973862 6336616.91270616 6022037.77053184 4157170.01751142 6402851.95966894 5266322.81347374 6347555.73860291 6435845.64991435 2992544.0155938 3756790.45995336 8904242.11416042 7681263.07322456
Anandamide (AEA) 3650164.28793223 6104883.80743709 3416471.81008166 6377019.36658469 7245014.05236821 5542737.26906007 4165951.37648482 4102990.5615591 6869101.0237283 6257187.01805092 2093756.18975962 3307726.52913934 3595666.44620573 3887806.59964997 1722782.21807784 1295185.44443356 7231062.6007704 6979355.44831252 4823348.96723812 5152237.92169368 1563176.09483199 1563699.29041541 3670199.75564857 4010855.40487657
Caffeine 780894.61996292 783536.851399741 785282.355548184 952842.118492295 826834.897338675 970955.781023802 1194670.78843761 1415307.85921846 714871.670607447 673599.030765134 3021064.4591061 2682528.44663092 1240801.29458007 1126464.51911595 1547523.37799967 1238855.94141833 1044224.55054359 1019918.91151921 6190293.78842922 6395425.92869842 1074946.72861227 1365309.84708696 1341512.5985372 1663115.73280344
1-Methyladenosine 3658116.73731923 3366689.97084468 3850421.20987771 4046315.0228204 6072445.67062824 3834306.98474588 2484476.54490251 3539804.00429847 2992886.2792068 3372200.19727478 2635495.81531648 3366728.28483318 4759148.43300652 6629772.58896956 2600723.55802575 2261714.5543651 1948856.91767354 2264340.86932415 1946978.8884056 1850474.69093636 4422655.30254894 4051674.42609681 3022890.53006553 3056641.68470288
2-Oxindole 3391882.64398854 4245454.91849153 3597826.06720048 4896677.20570214 4644399.3010086 4124601.16915431 2461061.97533882 2336378.08841434 3507142.5120105 3513555.56804837 1529082.14040814 2180104.34999183 5098872.79115522 6425210.91823777 4210131.94447405 3293011.35166459 4403857.13813887 4348748.01086335 2844467.55839986 3470626.3548996 2308549.44643806 1817095.84561359 2631994.19982277 4156942.40300309
(+)-ar-Turmerone 3955485.88109527 5368595.60179864 4853535.28804089 4446520.8882404 5033402.70523979 4336370.92059302 3645464.14610733 3438676.01916078 5827687.87101799 5791364.1846797 1415700.15060408 2313204.13555585 3437509.4200816 3093238.47610335 3548639.89154625 3370864.82361792 4206207.16436694 4545053.22781373 3491461.2898104 3216707.73034382 3494113.99128425 4313322.87417369 4285257.75931571 3551210.78856044
Ethyl oleate 4866505.11963379 4131742.87434379 4457200.51331823 4438903.17131878 5856140.40709445 5127066.69617153 4830779.44879163 5028319.47235365 3576989.60319361 3934268.15482473 4462521.76615867 4328168.54377484 5234550.83674297 4238315.02772953 4743634.70514963 3838938.80901979 4174214.70207579 3814205.53685344 3737148.19995828 4968256.02319778 3995370.86518889 4538963.81049604 4723467.54444862 3897042.75946442
N4-Acetylcytidine 1746667.01756272 2066986.72926725 2469519.27482328 2189904.65039813 2720693.38454372 2361299.78001625 1924289.38056734 1758040.52583479 1716585.11855537 2097526.56557884 2056212.8776302 1654115.35162352 1588604.74177668 1461766.49183779 1304425.93161786 2080735.87807789 3309503.92190206 4152002.89716004 2502038.33635912 2891883.54972236 2167184.59170172 1610950.89381173 1928456.87592994 2184555.86134014
Dihydrokawain 476506.320153283 709193.959928201 760780.556696907 611473.392064664 728376.462669448 709568.195242999 360630.561571965 402368.302298791 458608.028616512 563210.171287265 258461.227972345 712389.260617235 3682548.38320636 1474530.83614004 1275382.70293541 1507441.3784665 489026.413060584 639833.272767558 1373610.43881602 1625377.12756827 3155903.8988036 3354299.62449825 2179679.09825498 1488443.14486195
Kynurenic acid 373627.300409868 289054.309539804 468549.267710037 518769.640333487 355026.881039709 309659.892955959 693250.618396937 628531.610493483 349018.749413887 392400.287916276 672740.740515099 648373.300801846 1241507.24634349 866863.342118714 842502.818002071 421408.026855647 923882.394114656 992686.039995914 2403812.34527298 2312393.0819229 2479593.46227526 2806801.70795893 1037889.46606507 1130388.80092485
Neocuproine 451785.709365833 534181.676340054 136201.578324552 267815.23784181 192430.369920493 151419.311073295 1160621.13436764 1060716.37885084 2615468.4743032 2712698.41232081 524565.773406847 997288.566469945 1145680.08259495 839390.059766761 1209967.17171077 180485.466975934 1712864.62884558 1240099.3474494 464650.832498827 386378.457005366 506848.373152859 496724.268349318 1436408.62535383 1213483.55832691
Anacardic acid 244277.887239267 408498.01046197 520004.545516273 894946.932819264 767261.047982811 358943.097212333 1125562.47785776 717507.858310275 1182565.39313916 1303759.84616716 542785.065801994 374203.393239067 1839297.0307523 2242133.74412117 781699.448359683 1342474.06232259 1326348.60924846 1530444.22619602 712781.046024269 1026946.4932669 591693.147809813 707521.212172123 1778285.8370443 966782.825570282
Ergosterol peroxide 179872.20421367 287451.774960348 201139.225450498 266515.541338441 207648.171541951 270912.365579328 204095.328587519 210485.961876976 1326399.42631789 1878206.24698867 211627.351048521 234640.675489019 267256.793565078 288779.45138054 276302.873730319 223969.693405735 245108.186423172 235556.271649959 220453.434134312 217464.993134978 221677.387145997 230427.868817868 344742.498817593 360681.927579846
Angiotensin IV 64747.6654305262 367119.033299522 244623.168293043 182154.279580951 133465.135774016 191418.567381021 135365.491902363 86452.0937216164 99559.4939598698 75740.3577744221 54386.4467886572 82939.072999146 384990.947988207 421416.518777328 86398.0204376683 258148.669932388 63555.4863477482 58492.1060337494 62564.2025255149 70724.5014197725 415497.486678075 524069.522601375 705429.956031135 73539.7929946918
Hypoxanthine 17480089071.6413 18363000050.3555 14522418385.559 16202502125.2868 16145386087.4087 15511685122.5461 18634505420.5294 8071510762.87392 23250952137.3793 16400555955.1589 15090971366.2223 24089103920.9283 23369448336.1564 20006782438.8727 25509633695.4163 28372391114.7448 37521714410.928 30713868696.0706 24913439507.2158 27564598871.9575 35800955925.782 37835600967.6564 33015547676.399 30658893398.2326
Creatine 7239788939.78253 8947455353.19003 6901088213.43049 20266414817.0032 7964780342.82006 13192071777.1132 9382078011.48256 9811779259.14562 9078977903.12712 8291482435.37009 9122520807.7229 9865194573.80756 9610846338.75204 7470979757.70495 7794246210.71172 7174270009.00807 7211200960.5948 7428976884.81404 3694593512.84263 3828102799.54003 2913056628.56635 2813428160.25198 5812616257.18866 6560750006.2346
L-Glutathione oxidized 6643053469.50125 7984745188.23047 8391276940.18251 7385941528.57044 9928328517.25762 8902278729.45013 10613850717.5646 11537540824.1768 1578662158.44277 1635970705.10107 12027811142.3714 15266758471.2029 7061965370.37306 6700120721.18275 4654034456.50115 4596645918.89754 2743747390.0163 2805546274.54216 3334498.83893457 5044559.42966365 3669002.05544201 3502944.29274577 2732071531.57796 2758573087.90377
L-Tyrosine 459954835.250171 649288977.942144 551134873.432919 593307110.635882 688464592.838494 714174480.738822 507364629.081669 593896486.025178 541260635.316509 761750164.820808 610741821.466546 362255440.34523 1622731722.14366 1509815432.84414 1354690159.58161 1669555376.89697 1208863665.46407 1058763848.79461 1708172227.96672 1585575043.36508 2841726728.79617 2960847247.7488 1468486910.28307 1459277835.36661
all-cis-4,7,10,13,16-Docosapentaenoic acid 1992732761.92709 2553424685.36833 2678483652.37545 2704318303.99756 3185847518.24181 2463156480.84585 1561499472.29752 1551731383.18105 2872715032.49917 1653325555.10173 1449836680.75616 1564816504.37508 898851058.301686 876303777.701285 2058546332.74268 1990381527.4315 1955860066.36498 1994688822.55933 1009362853.17555 996180765.563434 119762784.995297 142668185 774371776.436302 645669370.492599
Docosahexaenoic acid 1170729092.11372 1485777168.33889 1609580061.2922 1509818509.04078 1549314450.03266 1384567542.5163 1544292506.88126 1570443439.26906 1011829211.94168 796464109.699846 741925062.638806 941290367.303887 2098272271.8556 2790709221.09784 1229947777.45811 1095842341.84957 1054045493.29648 1313677701.69012 840058007.634753 822728979.375407 134039393.352574 149651314.825698 3000608201.45984 2188875775.3338
DL-Tryptophan 1106618941.41304 1344478401.55505 1234933192.4669 1303718599.25255 1336606845.73722 1363071687.54212 470674667.499861 528082609.917383 974665142.696663 974029395.051791 299602419.036671 342753728.285804 1348179292.43141 940909847.026203 3121918615.57159 2675098923.20345 497036635.861271 430145494.928171 1047844153.51873 1034828606.32441 488991053.795243 463913675.429548 1527064943.37102 1676692238.70208
L-Pyroglutamic acid 910556034.472897 806988561.969452 894146055.851455 904334682.213376 1269416624.45908 914002084.214862 1099362472.03682 1258745455.53013 1643851252.53567 1598250020.52132 1220559106.30132 1127447235.39491 1099796152.2827 1552263229.56914 1454868829.84654 1275786717.04099 1689886948.75803 1626620248.86655 1342027545.81417 913189616.107781 892071057.818111 820631073.500296 1291714690.42689 1639689790.5206
Pantothenic acid 990120814.149916 862045212.434282 1156390034.71806 1126176828.71275 1430125311.58324 1158010539.26569 796303804.864963 966351102.948955 1409710025.03349 1410836356.54479 840879208.075634 796253943.76747 1077268711.66225 659113052.29222 783596297.974701 591510466.233599 941033449.988877 890094738.303073 665836987.957913 659283305.116573 378201609.286166 401680810.914131 819724236.063409 778498792.337042
L-Phenylalanine 252676893.618302 286318380.90179 345222636.082504 306568568.3 529311209.656847 310945338.862227 216525108.742541 245045580.939403 398771505.164978 410489558.082478 320967441.672755 338147625.365802 910237901.030726 819965356.696024 875616689.776548 721386452.421069 725393432.155368 636109084.330057 574513766.358319 624450510.966236 1279285168.15477 1111105188.19742 916363842.938442 782765053.274333
L-Glutamic acid 612941179.841747 416361970.602394 543851499.762656 597979862.761767 531098903.017849 679443190.897905 500682453.261569 1160759914.11989 535628040.993261 470086661.168333 744848950.130322 898453639.312521 437265716.866432 412192414.039609 529190503.404624 575246701.762702 589754011.431275 782781477.083331 487714628.703885 633908103.568519 660888804.776602 676171386.479214 711581007.242759 871353502.962956
Glycocholic acid 354939076.541963 411769817.014646 424226355.721548 457578446.473344 473869767.666747 479422846.516505 92664386.8464826 94094121.7239107 235762825.558169 261017762.534737 149885223.652571 138921071.90891 177788231.801353 184910636.656777 433905396.889058 398662273.146565 211486727.114471 219060195.267832 352171211.746158 314451023.756947 436046306.373406 525903054.008373 129075521.14183 120911963.023292
Docosapentaenoic acid 90222114.1838167 159301734.387547 146991631.925686 152970902.815226 169750527.919788 148984108.456396 187535719.238805 179956171.819708 188905628.66337 172686636.486989 120951611.206212 127132794.592385 395106784.600003 449642902.61651 187013002.126309 165762957.728453 256316057.776593 257342713.223414 399767019.938115 365252590.6 227564409.579899 240198380.921847 477967603.744813 505923226.269682
Eicosapentaenoic acid 186579684.414562 195043511.115738 239379080.732936 239381129.715946 246205775.591068 245298433.474171 253590003.347323 249677469.001816 374222369.06537 339668965.475454 118454522.435646 140352668.890488 279703699.863616 299270618.728929 180086554.819553 164652281.501503 258272936.144496 283407229.477435 302807059.434973 300835736.119027 169947383.826515 195238751.554749 352015610.396998 326094454.744878
Adrenic acid 250384129.297845 269949091.562684 304273058.703394 349235014.447387 280316575.739777 343964946.683992 133287607.044547 126404146.543574 284929104.461167 110789587.176668 99871175.9230126 98826281.3622963 190594770.051963 236534083.37151 193957459.614327 219417136.645847 314874220.08339 298817613.572462 280172246.093249 288768766.661793 150509317.002737 154673740.991197 228621440.995143 195156000.798648
Cytidine 82205021.8418925 123931457.032687 146188291.507215 140492156.219417 99701319.7593892 154709041.484616 143028587.294096 149515247.471109 177860957.957121 177385472.214363 116632748.958356 89479018.5744812 226769828.928673 190096433.55012 388662224.457672 343605904.617614 147598136.877136 192665997.308835 108280119.282688 106502260.714705 101390582.934642 135419771.409817 168336519.932628 166440999.74461
Nor-9-carboxy-δ9-THC 150098408.118375 184809220.61634 218328274.888652 198787096.72399 201344454.118829 202899656.047431 62681535.700719 68902744.3388012 98765580.3665966 109866172.263711 34284569.9328054 41162168.6389757 126968995.363009 120728712.466098 25749116.4066075 26181894.6042918 12005576.4043152 10861607.4963023 13946725.615364 8032092.44612463 2042205.53060667 2651620.63839679 27617795.83 24477608.5739832
Hippuric acid 128237547.660249 143712885.855877 158096466.669823 162851909.665968 178578854.316209 157162953.88991 154897141.79124 158477333.263678 194494787.86468 200830437.794384 110506194.903074 131288980.909075 123913899.81722 125370748.373216 229459580.656599 180973954.456251 173328248.966821 159231551.093055 64143918.7750852 65675159.7610006 110663355.864907 102342525.23041 93551441.8299732 93443056.4890545
2-Aminoadipic acid 56557349.9232702 71429383.0300866 67094238.8862563 66938968.5854618 79987092.3450597 74162496.353817 56062411.0840716 55361380.0826027 137788665.001843 141080460.141172 63420249.3913155 60866753.9202432 93260614.0524054 99445915.5656716 121368638.883285 112757099.477664 110532662.898211 100423468.372831 32170145.7770924 33967494.1635795 37665570.9724798 38322675.7492959 105900602.991363 92003015.8860186
N-Acetyl-L-leucine 33688804.2792909 40147693.2575722 38920853.259753 37636203.5363166 45837260.1462212 39812311.2930001 40022728.0396302 40480410.9437148 40023266.6371639 58571610.2138306 59329795.9880545 68026942.2290924 66042599.0938816 67327614.9674834 97386942.2024106 95528344.8522296 65652238.0075848 20773616.6523001 16415245.9409208 63996007.5457494 114159075.197056 111883265.713843 82163160.9312498 36118937.725604
Phenylacetylglycine 64827329.8196222 67612293.7385472 83270517.781388 82485362.758254 96611658.671841 84311698.5570753 77342814.6757785 81912934.0238252 96566778.3175924 105288366.908373 46669309.4260048 53758106.4979011 55506936.6697475 50885156.1464534 77959609.3876088 62688758.4219328 59116499.820115 50144122.8456329 52316038.6069968 55867452.8674388 73980169.4001337 72089241.5730256 26309005.3648334 32606607.0514586
Jasmonic acid 48259597.6549824 11338670.7955087 89976369.9522348 92953437.0212723 109715062.146636 107447869.185808 16954160.1809666 119505058.969294 34448067.9053677 28468121.8205533 80427876.6697105 104724093.246971 18321069.4786173 18664406.0199172 18231648.0299026 26732949.7014463 88469567.5224663 85374648.1896554 45751242.0248507 57324391.9310006 17842654.5469341 16100533.7598866 78921923.5251617 8957996.24940795
L-Histidine 30645101.0979437 38448114.5502957 37941460.3102587 57509553.822275 41962320.3226164 41483730.6510156 38336250.728058 33609070.0195253 44124351.9082643 33657874.3789168 29037478.3379207 34082876.4277335 59770789.8510826 64319874.0977352 71471396.7672031 81487809.2599922 50617958.0027021 44580995.1998004 61186413.4942719 57168477.4973469 93156872.0958161 84203719.0962788 70276948.092016 70170867.1492885
Adenine 44850337.0259414 52483306.005922 56038798.3172217 51804438.2596841 61795955.948503 56538983.0254796 59390244.8917215 63640228.8665794 41069181.5896357 49630236.1834131 51706227.5309631 58404313.9718226 74311282.1207759 65277510.6598765 69608668.5303437 61503754.685201 51998406.9124707 49945923.3953935 5632843.27531723 5634033.72160705 60613933.8300672 70886719.1273869 73292021.8194804 66313964.365189
Glycerophospho-N-palmitoyl ethanolamine 12483789.412084 14227507.2565069 13857767.544036 12682784.1312001 15842126.0196679 14380756.2011789 12843474.433112 12914211.9595567 56967598.3052742 58650263.8949481 10994255.8824977 11277361.9654943 20760663.6903452 20098902.5271526 28496370.5505956 21800504.0482515 37792409.7974195 37895128.5645827 16269290.8398614 18983328.3375069 29102858.9806792 29557087.6662404 38422142.6835516 37857682.1859064
Riboflavin 39965179.2400284 42973458.0358506 48455688.2985015 46399536.1742612 49512993.4147071 44262175.8809649 35007292.3641652 41428457.8574954 50989811.5841338 49517595.9466111 30645079.0745055 31879970.665975 59843451.802842 55832922.4842784 52627786.465733 47295003.6533834 49421920.229957 42826483.4471765 11119329.8876738 10632916.1497966 10224841.6282309 6902923.79170966 23736824.5261547 27281793.0603113
Ecgonine 11323113.4907059 14261535.0364348 13144598.4286244 14051584.1667819 16313604.6431282 15831603.4955228 6139740.29742818 11125337.5870566 23643761.0071247 27175198.7715674 15478416.1155848 17034292.0962459 27017661.0507316 25945445.2912188 48775879.2382207 38566349.0273797 14576267.4201889 6758696.20990197 17581048.2649961 21449439.9035315 41844510.2592534 43533559.9498997 19012537.2689583 15160351.7887423
Indole-3-lactic acid 8464358.36103232 11154219.0911416 12949150.0245367 6817118.63285953 13986858.7245911 6311151.28936392 9298777.14156407 9706869.06142563 8589767.4720099 7553737.97393017 5423198.60954264 6051198.41012203 38364105.2081764 33378490.4734241 28303263.1243061 22892444.6445187 14788313.3099852 9124299.02153979 2330978.75117703 4306050.15896484 2921964.51378682 3316401.2987671 6529276.34752732 6750401.58397626
Bilirubin 14878386.5886868 19220940.9880657 18859668.6062001 20107694.4694487 22939599.071095 20933709.4560239 12837071.6394359 13052025.608993 15095629.1079602 14188994.21 14233233.0336745 13933901.623375 12475671.8923672 17028970.8157623 10096528.3019936 9605366.04268044 25913078.3842908 22789190.0373909 3602935.79472772 3569907.82890174 4639991.08922072 4153280.9595774 31988908.1991036 32252816.4855692
Methyl indole-3-acetate 14904339.2545722 20543978.5888957 20494002.9231335 22140970.8526381 23863247.7350138 21864881.3732765 5247530.53550235 4951322.10791493 4549870.86038918 3986113.02447557 3261661.4848448 2684877.10987828 2408599.35281061 2966414.10695178 6281934.82908304 5328355.29805217 2299549.12077047 2432241.74395952 13530033.9241557 13381750.919325 27121983.992127 27529516.2804455 4356054.61127408 4138580.26171078
5-Methyltetrahydrofolic acid 3390600.17291733 3910452.13057231 3826611.41277522 4379450.8265238 4868281.5917462 3603483.79843885 3785980.31645356 4156053.56177151 2639000.40021415 2533433.25459495 1818418.21415989 1799907.56061677 10978318.725955 10312952.9914206 8351060.65639968 7395925.30651365 8474100.84547272 9610752.36326565 3805078.74149669 3926331.85648474 16410559.4535602 22265191.325151 4530896.04470072 6081029.82978038
Corticosterone 12975351.3153061 17841742.4402796 15552661.8141145 17177741.9393416 19915542.5824543 19667418.6834415 7232400.39721154 6599384.44815283 13594464.5295001 13242889.7282382 4585595.22970391 6029143.63384144 5997996.25447329 4940725.28014934 7304627.2504217 6762867.43493006 6467817.65038271 5722097.13801813 6563540.7670571 5804877.12491102 2212710.06078313 2798917.44515814 5787579.47839356 5428244.93535323
Panthenol 8212624.03676531 3684669.82448343 5517505.32581397 4917922.51513001 5420614.77640261 12144885.4805859 13015874.8550854 5862421.31983931 2074154.715 5673996.91555373 11320385.9927995 13227077.4727952 2889614.54765471 2973200.09251788 4547090.05657852 8977916.55519809 2409909.67896787 2290156.13066149 4946712.59028503 2222105.22918749 3494491.85022136 2296091.94713378 3311472.93079475 1774684.13137582
L-Dopa 2623650.65674148 3005665.20895825 1207124.43801141 3994292.51166261 3656388.21452474 3114277.71047937 4774672.39956006 4906582.93485531 6301547.15414992 5735457.29551306 5556251.85408607 6631846.70923065 2433023.88464489 2778537.92560397 3574089.22346848 2693538.98391744 3745054.54237046 3502976.03646662 5860870.24197876 3790104.15894165 2840435.92688083 2704970.95956573 7410649.16840419 7342039.3275916
Indole-3-acetic acid 2352594.38978115 2773728.68872828 2716512.02168443 2079586.80780406 2553977.21232805 2528592.70714422 1739146.31373008 1454364.53697232 1587699.39168987 1134714.05913728 830104.96195184 631375.219127674 2120354.1126343 2455399.9473277 1810527.26677219 1567798.13053931 1117913.75129977 1033837.504 5158090.45708311 4902449.14423407 1287467.69069098 1507623.42443375 1107983.89530953 1302722.32254031
TKK 13681738034.1224 15278456197.6136 16542129817.5123 17332732912.7399 18856436763.6978 16903337065.8879 19198785766.372 18825674823.0458 16912076832.5018 15250650397.6558 19168621611.1697 28594149498.2027 13365194229.6801 15648593449.5868 14069320838.7067 15716409391.881 15077403932.8216 17453253441.8536 10620391983.1398 11431836399.0515 11903461577.0087 12580396170.3309 13670566830.2254 13600654877.7544
Fenpropimorph 729579822.656757 1223043409.73079 1608487118.1776 1567611735.94873 1663956635.4649 1508481892.72875 1353749838.54646 1382336685.87092 5050586775.1734 4344151408.0259 1039814353.75468 884785235.015988 5399050152.78155 5203297607.32812 4809604242.51242 4699010842.37418 5464289548.43602 5460190370.60914 5155434322.98523 5294555426.54468 2686761222.06762 2968758554.27505 5116309214.13877 4990737562.06687
DL-Norvaline 2118927851.80449 2132569337.37221 2573717206.93972 2801109873.41975 2835033311.14553 2130530549.42694 2408900366.97704 3084409650.11705 2869691012.24266 3286737774.22622 2573109354.46725 2937053525.43366 970993941.609686 958150303.832998 1354011781.46658 1530569966.32315 1682071326.7363 1307768757.22348 792674607.944492 974822365.752344 1443910261.40132 1707161492.43874 1631358596.38082 1558599819.70508
β-Alanine tert-butylester 1315702511.44938 1748516525.85165 1825252909.5306 2241740034.50829 1661118337.65255 1904432237.35797 2028431490.74584 1871124375.05098 1214532197.72382 1223137137.14919 1852148654.48853 2409066708.06375 1885513035.33918 1483665110.05783 2809160199.90339 2298431343.17033 1492251321.35603 1320766192.85018 1075264275.35888 1191253023.50583 1456831904.23247 1147979404.24136 1600819233.80014 1752647509.88691
octadec-9-ynoic acid 997951044.915889 1204768232.87562 1288462697.00912 1273024286.94766 1422324578.06372 1352625144.33631 1323972697.70892 1336052660.13309 1656082410.17968 1655799493.21611 1075993384.51947 1232266118.99856 1861154886.12053 1750640563.2107 1551329006.86653 1438722090.12028 1465594967.04543 1375898812.64768 1282408046.32765 1431820881.91948 1990555981.2058 2024748329.3939 1403105464.07994 1226500743.99072
Uracil 654285365.143127 1218650218.0176 1198823113.84785 1183232043.15448 1012274720.00758 1240247154.70123 1135103202.03369 793985131.436674 1291853788.22276 969573533.395632 1220025811.41622 1316961865.20804 1519390227.67249 1954961756.37087 1659106618.26404 1639622684.18228 1558031227.31577 1034199852.18833 1004062502.78656 1205224792.86179 1148212745.79747 1234234244.8242 1442569638.16673
Muscone 609127652.967522 598088650.837227 454621374.725864 809259835.583759 736489196.953027 620180968.652159 704148395.915486 600064513.449176 850320523.132017 817964603.6 538470183.95813 522740752.795307 942709164.744636 280945568.586817 1221228232.86519 846681913.850981 1032714558.8755 1029196961.78089 785498873.984549 729440729.319813 1318661395.88426 897407952.565967 808075884.864911 562663040.509224
LLK 839712931.165876 1028286759.23242 1042882116.97199 1072433435.18217 1146901323.20787 1036726296.05834 262622760.813008 269237170.285834 263296771.470438 271995003.412295 376445620.776413 405979033.543539 200910112.543516 195003552.595739 1107248641.32178 1019092605.30854 516816024.747401 489097006.121466 1170200219.81426 1073821021.79821 583546399.259618 455754869.207733 532858879.362841 480484292.12883
PC (17:0/17:1) 10488003.9879932 10716335.7799437 12568429.0866054 12376301.2245968 11453727.0555012 7952302.42648003 1727269.75592752 9470973.91347232 7589775.06248282 7145873.35053047 7232155.57221416 14005633.3487129 26903884.8637148 24930423.6289229 15987406.1101373 10177197.259301 1163714775.87722 16973447.1378756 1051259196.69006 18109646.1377289 26561907.5284861 33359892.8020461 20769192.048112 8058902.79145594
Biliverdin 205392607.99888 74037747.1721032 258833661.161372 246868157.605157 231679725.437656 266990022.981093 207701840.446946 182639189.825538 1066742702.65003 1006226816.88763 310682542.410852 301407434.972295 467764138.960099 480675277.092175 200459275.760439 179633559.427738 581628192.880275 595601376.328478 113357184.666414 97193633.778932 107094445.343734 125118382.69579 1131417153.66409 1242220716.14249
PC (18:1/18:2) 462500347.388867 810596823.632887 606435381.951826 482023961.8 525147455.377133 505946488.653709 613702781.313617 623705069.649298 465293557.887594 279755867.053676 1220394938.40302 1063003287.91176 567041761.278892 330706514.826986 238840376.729868 678374772.828137 795738274.828066 633805639.69527 411873063.049925 749286444.018069 764348883.110818 946314081.616547 417756769.894803 466714525.154811
6-Ketoprostaglandin F1α 44386478.8168029 15557973.3392296 43199815.0072908 55915921.3931015 30113825.946294 62700645.8826243 49876989.0420177 47417330.2486445 74284425.6795586 79909622.9947457 112862130.377927 144294206.264743 95795279.2142799 49504295.0676156 37080138.8066395 86155055.3347035 61914276.7948251 52063404.4044913 315001350.945859 341902810.014081 984994957.153982 949497204.864262 149643673.354777 153329784.762757
PC (16:0/16:1) 96162739.509759 114512166.643068 38721452.4682167 30239699.7297512 33505960.5875367 43969811.0360554 78904709.1787299 50080757.4964929 25550137.8458456 31559783.6020565 65378241.6950108 153965511.449165 39399394.18 50449152.4311332 84929505.7721045 89806293.0504382 64278268.3182126 101254336.136492 158150050.927604 78635995.2880486 120083722.323076 72603500.0228091 1009806385.76237 1123489771.40366
N-Tetradecanamide 475255097.827847 532896517 525363131.700354 583985819.956119 524281679.602442 219944405.22133 244509135.898262 613475610.672472 633625139.463145 306632066.67241 334840925.209458 576501085.674298 582691831.244953 705881569.388864 618859702.466188 484401019.447252 476331211.967003 767576397.826353 785072754.090297 597226916.147091 606333912.55899 589948464.634755 554047974.705245
C.I. Basic Orange 2 254413.680810288 573977.863806565 201181.802374795 201338.599466146 329920.150761543 340059.704154531 388464447.024969 368026641.158196 504939310.889802 767523955.752724 155844525.836433 168143851.962825 29551255.5335952 29018153.5416474 80209960.8306196 7299364.2219365 413177446.771363 462437969.968854 5160919.30433408 2336033.86670489 55248793.8544935 51719905.1337304 118065093.289185 295004088.672804
Bis(3,5,5-trimethylhexyl) phthalate 254743691.320837 92401072.8439609 65566167.7991421 53726815.4703813 71755706.1086476 110179641.336623 87176091.9972355 122400549.833933 553107886.407907 63275475.8186017 32876051.2326497 333305793.662082 87980316.1950737 152116932.459776 94851014.1596558 89625865.4154697 82441666.9870788 761216062.996627 42208450.3183867 223662924.5 56322643.9836014 247718703.438931 41332522.2867746 37470044.3089874
Theobromine 406333741.829598 510323853.476448 499236962.984384 536528597.096379 596861051.926365 537931812.341556 688122812.455306 646898003.749696 214709131.551274 218970034.1 441392994.925602 477706842.051767 418715456.780988 384534089.526072 740657847.116203 712859560.558488 188417997.826784 212965801.64034 283501545.387358 269842498.08944 381584301.578772 384353022.045202 319191664.567866 318724684.043505
(2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide 265331374.191996 325823314.407895 281173320.381828 312457577.86694 376581889.3 290087947.069004 84657739.0933662 95213471.4993752 247998500.27873 280775114.349899 194759486.700257 212351150.062636 388832293.12767 309480153.846053 451245846.790733 403879487.793675 223660599.671675 226106625.353568 486245518.459315 605762787.044546 387770763.455736 322439375.929968 237744276.527709 214322550.156184
Phosphocholine 379054690.619261 431323349.955165 377984140.807393 550977238.571487 499594655.148292 479452828.082883 737525170.681644 604879042.408679 282695523.395448 272632752.358087 475695971.434025 563995403.300401 382181752.107986 344249899.658517 643433126.834297 623408374.474422 393836691.534464 280248425.627598 197964887.156341 194831672.920146 169379268.240422 184872482.344699 418898141.505003 539419754.89623
PC (18:0/20:5) 380095423.052935 369154888.363725 414975860.984825 379571842.051167 508598185.83448 445869312.980849 571126354.149902 529044101.158221 381971405.339779 253614916.28759 579892302.671136 714948480.586136 306761988.305024 361903438.872059 460218387.55797 426077674.84607 415567229.215468 348741405.530337 327929668.358103 594274913.45378 515982362.172962 197155836.008608 205553792.904901 128466505.703888
D-Proline 116070490.535257 137573767.366807 160874369.285275 141578454.920974 152121483.243066 156640958.138894 196593883.242727 217203695.682413 276879770.794206 161907264.102713 170425752.896857 396468322.143173 435059522.211936 376370981.749719 383682569.896106 249156574.850744 289359910.42736 454715418.078143 424155068.922072 553838316.040513 498957747.926703 393109011.145439 271311743.895288
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 384549338.825891 352679441.974535 382510640.169459 377818415.017543 464830521.02056 571003182.868359 352530300.604074 346842994.75109 310146468.529613 292712845.706366 369094363.095457 457905523.004989 440669112.651473 476548064.022078 382827568.971076 329310123.028677 344529895.130147 293076798.428028 222437141.987396 216176424.050776 281167543.829384 241732904.679329 398367731.846524 312129605.941548
SM (d27:1/12:1) 47772927.8739753 130323279.057695 182953592.76881 195722591.322927 340835560.030406 559304111.513381 156551769.312967 180509923.257118 110314375.286081 113358597.518605 76535514.4741287 85057523.6592299 191912998.381766 119554306.136381 263830132.513806 32091339.4729899 114251559.567894 109935090.872118 143113288.230272 106592714.153502 170578294.419329 74757118.2655342 93033008.0407868 61805464.8784963
ACar 16:1 51748740.2990198 63023090.4558866 67740609.0199719 67984092.4517469 69584557.0618144 67579776.428119 66776884.5829081 67474722.4017028 87294923.5662048 84278233.1321615 54045552.7878247 52560522.7432129 60462980.2509276 62302893.9778174 81205945.7868149 78805396.7390097 105960161.291588 108514510.921253 202966825.960899 177637995.537903 20412057.1180383 505465583.571798 112839406.319862 107133132.718953
5-[(10Z)-14-(3,5-dihydroxyphenyl)tetradec-10-en-1-yl]benzene-1,3-diol 235395938.653199 196650460.698165 168064098.800992 166996584.046906 181923171.57694 227668840.307351 272982644.086892 264562436.302715 175042518.674061 391649795.281806 251643995.803164 364107599.033904 457100181.712921 533965207.490597 311696708.533003 352686348.30176 370961992.041831 310711439.757831 103715858.114417 471947229.163412 281689614.833736 252549681.988059 413882948.382058 334060170.128469
3-(5-phenyl-1,3-oxazol-2-yl)-4-(trifluoromethyl)pyridine 358349822.683938 458157561.015977 518887833.409782 508980111.636887 544575602.719968 417297287.873122 365716560.515755 384957745.491278 123964470.393272 311269179.936786 268275475.535878 314306914.221614 209954882.203413 319820549.857935 431747484.523627 443172240.919314 256486120.671002 266788418.198038 110516716.869547 3757722.9879073 89594615.5018326 89346980.9693221 191187977.58942 190032607.704032
L-Threonic acid-1,4-lactone 143270052.310473 149399425.084032 150209873.640049 150108594.174341 168280508.705633 147727136.833243 135369827.298486 138331098.208163 269975611.571221 245181276.904483 124102331.25354 142297370.082843 342909854.207847 334792388.369695 258946056.427488 294056782.86524 395444997.81395 259154482.228924 325807460.624664 243546898.631595 486536137.703939 427467842.278046 395555534.336041 469620548.183432
Guanine 342702691.580293 390200259.738407 360887941.768486 509861919.278224 427045983.269093 410081392.486436 389481067.808763 425437982.475033 383143794.270562 399551801.047301 371054838.105299 346035935.518782 258204986.53273 374849171.64539 492634688.008954 534196726.366604 392470902.869598 353406267.009012 21572075.9707772 20731049.6602908 41528127.2987875 41142642.2718213 210660586.191197 150328836.102223
Epigallocatechin 256685438.595304 292999739.612125 383831242.1 327144641.576695 484150343.87699 404313846.079449 510872130.8 565883715.177943 68897930.2304412 70310954.2980556 547040039.574327 543420731.373325 276964287.12158 272058732.917621 189940489.636427 179533622.349353 121448010.825027 112249983.059155 850103.671058785 854488.748449662 1104598.90228179 1186288.35740436 113693204.918269 109485068.897899
(12Z)-9,10,11-trihydroxyoctadec-12-enoic acid 23138722.929263 30048483.431328 18773190.2503797 24418111.4089618 27812109.6071738 28366214.592304 44712979.0488349 34016769.8180774 45671972.9484351 33643659.0747532 53283574.6717344 68662149.4216165 67616127.9684249 56235583.4150398 51524272.2445785 46692996.9808487 39726319.5194068 40803029.8926557 116428033.133979 111209256.940614 461832297.893128 459488155.48537 67612836.4703977 56539480.0750885
(11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid 19072331.85 23258504.5801583 30903292.6505727 24846889.3734437 21101154.3811924 20563148.2566341 21684457.302087 24549581.7437286 19010681.1793696 20973909.684208 17049902.9369595 22383975.6306489 22069709.5459938 16877462.1924473 47852106.7510722 47020413.9219571 16382822.8637729 14936286.9949388 430386189.105948 386551917.85873 124864429.514723 142448282.638467 55239847.3266909 47370705.3602721
Cytosine 176605407.19368 156925979.274871 178672986.653625 175349676.586031 279778482.364942 217412463.378187 233381338.642117 296020880.099019 318028836.652932 144207996.998995 146191234.036076 297580002.562835 459299063.390179 469176887.214989 499086057.71511 503027767.73159 394223659.461531 190268344.510999 188621014.357044 235311554.435296 240149284.008642 418463120.033543 301480091.866706
Allantoin 203857561.475931 229555944.162655 248061039.430599 246772987.475854 258772111.660246 264525975.098624 121827234.401322 124251684.77939 402809030.769063 462585276.607952 174575603.458546 202652155.210157 369496155.188268 203733355.194656 280436261.013895 275831854.562789 294614097.739574 251461512.061187 187609884.924768 223856862.815158 118507005.334281 130959483.725985 213530207.607027 190273034.417706
4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid 258844179.288243 295466800.348292 272846755.40366 347698947.224288 282818183.602798 396597323.306519 244001545.699455 282568486.029702 402148264.017358 417261222.23971 293231966.911666 270245685.124146 423172137.665934 363115361.536273 477377933.913037 429013989.927002 319130806.130961 460704711.676724 300182793.92141 338913115.468186 325957166.706814 352645342.83017 250231962.812373 321185458.325861
4-{2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl}benzonitrile 132497967.340855 163151415.696006 180323702.339659 114362039.031172 229950730.350969 138262385.437205 137199023.609643 199264347.080749 184134774.937612 428065779.950209 333455343.137544 226408251.25779 212174175.056819 270388235.687411 307283791.39453 115314746.920714 368256843.925175 414394992.886091 189528275.163571 106064647.883371 141732200.967918 69844239.9279353 143044258.197274 228833856.352742
PC (19:2/19:2) 148863195.486514 200544250.544765 248403406.749019 249846223.049263 197879541.449675 172707690.375597 107180363.267786 142511882.089877 173030990.251645 198425495.216512 104589298.088313 293093642.770171 175917836.456014 134069735.310986 112311102.533772 101855092.725092 275493150.523333 301397445.744272 272163117.360132 234697142.997726 268505764.22374 400682785.187702 69483825.0140063 117010915.878249
2-[(3S)-1-Benzyl-3-pyrrolidinyl]-1,3-benzothiazole 135981048.598024 154976300.260954 167953943.62971 167151099.663939 182238539.147565 167842766.985494 84810622.924465 81214401.8341503 324695328.466154 352074288.575655 129560480.881478 156019768.323511 252646310.313054 233903741.94245 382269091.759244 223439011.34236 395329599.004206 372531462.486329 311159348.227581 337859716.813222 224963330.322428 225970601.839316 433635927.565504 439809617.42423
O-Phosphocolamine 213422860.244343 197021370.900952 192387073.771918 271478127.094494 30131610.6596862 220577872.566351 462314518.170309 377694378.163947 303320534.995647 236505262.372842 298512461.567176 378040048.986105 296256954.317649 227610792.945227 249785800.772835 235395743.951296 326494115.051352 222708397.60496 117668953.202914 118994244.143819 31783611.6285875 25484225.6919349 272131343.552699 334990003.914555
Pyroglutamic acid 252441864.811904 261801016.26256 274330761.313865 293752418.679906 368698208.265244 303008079.101903 348084147.026125 338758915.611856 243044515.798234 230178600.919283 442686348.6 489093004.846346 310162517.422969 282996834.437932 250694057.058787 276821171.973754 292400043.394257 278184455.738469 325598134.23419 307956917.683725 283997943.721954 240816911.891862 361167211.947088 435507989.66467
D-glutamine 235245438.734601 292593399.032791 294390284.603402 301575322.412271 290886498.885311 309186407.911005 110543980.762462 416996616.841547 326224216.410553 297785467.527542 322305831.296749 383093999.948365 433196010.475312 343377092.732023 257504823.558752 257392549.815304 254795860.83608 264073976.316862 314312552.903202 330796626.221724 35675458.5491196 225411707.780952 418915279.725019 398069953.66419
Tetrahydrocortisone 14644863.4409589 20032230.2612262 20599309.7553557 19765330.4043153 21906419.0870247 20110951.9047368 19452793.1901943 17558057.9443701 9293921.80978827 10027558.5745692 6348997.65191972 19565479.5982798 11165282.5958585 9303386.33783351 90906247.110784 95205091.5664244 7284402.88775742 6635644.19899377 325403875.958057 319181361.31233 236120469.612685 208908651.486244 64975474.4510875 59610265.2060567
(+/-)11(12)-EET 28252088.2014494 26684118.7169227 40504742.3372926 47588899.2308038 41326879.4675345 212774403.54322 229566047.180857 221905595.29786 74123137.8114457 81283603.6597314 35559775.3205414 36973067.8454083 56779377.7027085 57019217.4993965 39428631.289059 36795654.4985548 60811327.5635299 266509206.905604 142979844.213788 113919482.761355 63508232.8327774 160994628.048628 337276420.966034 373992361.45792
7-Ketocholesterol 20516660.3885921 24701570.5947656 26721735.0157616 24656376.8224661 29676990.3863567 25507993.471429 15093508.7607716 15141156.006549 50765161.3924042 58240072.7717953 20030868.1605663 21164319.4688236 21415421.7067406 17362104.2031006 23003829.2199709 22013195.4747496 11350233.4386504 12269804.5694575 27710406.2928654 29423949.973494 313845770.359891 319623780.41403 24193002.882542 23661361.4230394
PE (17:0/17:1) 126378448.406245 159380593.335598 147584011.905243 70615214.7453126 93594944.4674389 60347615.217375 146938037.812335 109427213.577629 71509856.2798001 79949503.696963 338923197.374923 314252357.917888 82155048.893555 63904418.6231778 99490695.5226661 197193061.266571 195031861.669048 300048242.199384 237978688.999338 308659042.30952 209798485.111687 107672278.368225 55035993.8327807 83891405.8029533
Oleamide 157204758.6 202803736.008917 212985781.505225 210724602.844025 235380505.306134 201231046.918285 266207958.672844 273276454.862074 314530167.678247 337932814.426616 188958281.411126 207165035.154523 143958807.618767 140509273.70605 139898804.699746 118888481.648726 83116111.7850223 79165573.5182858 113872934.355355 108161606.009168 198662459.558247 192275962.59349 48144660.0158638 42275600.0778916
2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid 134115710.501762 127030851.116402 185869924.979332 181410274.047183 192399303.223546 132653819.907773 83582931.2176828 68032082.5872936 220912853.18408 315627567.588298 95441385.4629477 149336854.176755 135398029.47675 138644234.617465 268469156.526671 241684341.06648 198162733.774596 178071296.051032 15788744.7360531 99222900.7034474 104405776.739553 102350636.677216 125564635.18291 125843508.287776
Radicinin 75457579.4438919 121016107.860142 105977846.061832 121394087.243121 145888713.394421 129900712.190006 108673668.866533 97376936.3105411 48198233.2943248 61133100.2079876 106767460.384799 176361919.61979 102227400.994576 99676725.5640709 348201694.774837 154241093.111786 61753876.4811145 59586794.4483789 104065308.154386 91485718.997872 66429735.9835131 81325621.4670616 97810400.9676545 80442249.9851941
Pregnanetriol 2610573.89295418 2206353.39553104 3120403.40462246 3494541.19401354 2898058.44313139 2558964.49814998 1325285.50948316 2016065.77720433 3009441.7378172 3157997.80657862 6204796.79814782 7757323.18343817 2007034.72783647 1971556.93553323 26563616.7838603 2358290.40752387 1560301.31040894 721859.4079 267998021.368105 2537744.61344107 116981884.215159 1833302.44626108 23026703.1792368 25631492.0338908
Picolinic acid 49719191.4759452 52880878.3266555 58729825.2304919 63317893.1191507 67686048.7569623 57546778.6121768 76377272.0222485 77028608.965165 33598021.2394396 34720330.8789171 56904594.783366 58805270.8342328 92818019.0905984 82437112.3725143 95581690.7178791 93035439.2384128 56059480.4563101 53317234.2764377 160356251.70239 270628615.426911 77591244.6577272 87874161.4512438 173330898.963182 156697793.958899
PC (17:1/17:2) 35901204.1949083 92094363.9163275 26366031.6670398 71651959.9102084 52647106.626552 42078103.0667326 45839504.257205 50927797.7960915 27637035.9576242 17452061.2467373 141289645.306185 118838669.070664 41431973.154557 35695746.971825 81309977.4739915 75111974.0053358 51223580.9722246 34379614.6524721 148569502.464899 171213608.11718 48970725.1843627 83412749.7091465 327497316.170028 309292169.35198
3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol 131685790.911476 166990970.225466 184383467.070583 179247340.458394 210160775.495918 178174956.224448 168011890.851022 179156780.657886 191411730.414691 228454352.92785 41739666.5687268 168443683.310762 302145957.916662 283883244.03811 304062584.060175 277669074.979888 268419444.633212 259964103.80653 127804990.417458 130365248.052455 146644956.504983 161224319.225675 256629196.553747 243614211.708171
Biopterin 101405738.102472 124487786.074487 122442954.517769 131937785.797002 143195998.234058 134332814.293691 75745680.9960905 85206368.916394 246337003.861453 258369282.896479 104851476.582115 119407388.113715 170734777.394894 173786774.631748 284732620.529155 265173821.458662 190030719.086585 210872638.929923 51793013.4456362 49525577.7959001 59986749.6341442 56818445.7567649 98074327.5580006 93907376.1121254
TQH 176913452.227998 201146061.277416 205404220.832287 251175714.205413 256977426.191775 204883457.799368 121418123.407046 140141392.181579 170940667.859525 248040043.60453 184274443.234623 220486222.410777 120326681.167324 140339603.639887 292607618.328535 261311894.810679 5114174.22130661 234870953.42678 94653786.9813717 94716000.2225668 21005856.0825764 22511078.3482246 160422439.453927 143408287.977457
2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzoic acid 88937764.4084227 98723319.1514138 72335910.5003345 113431031.934532 106504189.668926 102476274.125681 110951025.981473 100027773.461224 177965139.307216 126515043.50124 108590146.808943 116828545.415047 186181314.791929 164688124.273365 105831323.18447 91671632.7987956 145449450.072037 135143953.371271 160125667.166913 152996345.107588 166746423.714827 123661693.590082 294345965.022322 268625054.683078
15-keto Prostaglandin E1 37886692.2908812 80756874.1998795 49129625.9691897 51721798.7324937 57401494.7081227 55267177.6844903 78656304.7297202 68616778.7297695 61985724.0040044 65811606.250269 60095867.0573807 40875077.7686729 65597530.2565344 66397328.733595 47121613.8907231 41849663.535581 17059457.7671807 49158768.6500001 53677048.3890262 100699517.585796 223546622.408896 211457317.433694 154038750.598185 140561447.949043
N-(2-Furoyl)glycine 83453199.8656096 94871115.2063982 142963804.52993 138108385.000824 168368070.268462 138547877.782773 97624159.614289 101766551.829322 153459684.01964 167976387.265411 104181696.623077 97204686.4220747 67331029.5557899 107351545.213263 152655321.262277 130525982.754073 118585741.569292 145806075.781227 214522075.27607 194588861.454934 182180521.279491 143957317.787011 111689007.195065 131974116.815446
(-)-Caryophyllene oxide 139024383.021314 176815152.272122 168430268.553465 154985268.879995 178102782.198975 175458052.932074 135652926.999063 159415648.08979 211054470.566396 203642742.539803 148070637.251069 164251060.066339 79218956.0152503 65133427.6172865 112365493.011601 107491814.115127 102004705.6 116061639.389386 164078677.494182 170056391.510067 125597463.818426 121755022.058542 129826717.967345 114838007.791251
ACar 20:4 41856539.7900743 52618971.2313408 54356303.9099685 54071587.0225756 49663320.9593646 50749633.7640961 20927350.9549107 21958125.5819129 80884992.151318 78736099.3715392 29321537.9881021 31797651.2686774 70849285.0708065 57218455.732097 95482999.3289141 97728985.316778 63045163.0956467 54010347.3975928 192837692.39152 188695577.97105 127795674.11091 154062832.425481 93128470.1896108 88135821.0080188
LPC 18:4 27428891.0131686 29771664.1089908 32555668.4338705 31120248.3307091 34808772.5903243 33593743.8146746 11162650.7842122 10593537.4314354 16359147.0065945 16790539.778599 6595667.32869294 7090948.47822018 3180964.16840274 2809058.44335041 2876532.31325589 2352195.68181592 13064196.8478444 11923532.8715206 65852302.5306983 74904190.6431103 183110644.331732 193995701.008123 4170405.22449902 4441099.06534342
6,6-dimethyl-4-piperidino-5,6-dihydro-2H-thiine-2-thione 56271763.0492381 43340549.3537902 47753938.5226577 50847772.0169749 91562916.408452 56049139.8134754 33806770.9373136 45112730.644038 77324437.584838 82017479.698628 205499254.020679 57834231.7287541 48128525.2048474 202518175.463048 30134604.9572853 28762121.890469 49375735.3165074 45149592.5867725 2500338.38609677 20931595.8112048 20013094.3197658 8140477.55900246 180927571.815432 16486903.7274761
2,3-dihydroxypropyl 12-methyltridecanoate 46572335.2616849 47970267.2839897 53021785.9501775 51659134.521543 54368740.3938603 54654424.6001001 23975052.4749279 21997304.7593004 46683077.123193 42925484.6872257 28736029.7679313 32806672.8357693 41811849.4471111 42406977.7191266 28912478.9989084 26979076.0845473 21299623.1459181 19961223.0972512 151215987.796193 171033846.289727 50015639.3902746 44858562.9359296 59480210.872561 55973588.0656142
17α-Hydroxyprogesterone 133035233.369171 151417192.980163 179260946.839393 146279097.077176 179241095.415802 164329704.204926 43822270.4061773 42453513.8719651 147938794.162697 186693938.045499 31176112.9752777 48173799.8129361 22611141.4385783 27627201.1639912 58678853.2403626 52685206.1262233 48977069.5672339 49006472.2831837 25582554.4395654 27616396.0714414 25208388.4164648 13557462.0798422 55119686.7015039 52044314.2200254
PC (18:1/20:5) 43597788.8253937 51648593.4885275 53211282.7291365 46062936.5 49694411.1148011 50924142.6381371 38428624.0572479 37001055.9064046 47272493.888326 35884291.8954438 73510242.3988336 92607671.8643224 37134587.753737 40435262.1981994 78304705.2062825 147354919.263561 75946088.9067292 128302037.825178 128569205.114679 167983480.060189 132328495.650008 69050949.3902457 48537520.7192755 42363067.3043404
Prednisolone tebutate 16273918.2635038 12550000.8974263 16032153.0456637 13992136.190327 14355055.0056894 22997483.0502709 16989161.8968282 11007790.3697421 8150436.90586769 10307201.0498963 12173594.7392231 9784215.79449764 21327843.8438121 16843406.2243342 15311831.3565444 14075060.2892588 8888416.32677698 7821941.69631862 150902437.752178 154027974.006295 7083335.62741214 8517840.52911959 10659159.7324078 8370525.61946682
11-Deoxy prostaglandin F1β 2698360.56508217 4148992.49372221 2876777.98993958 3397817.87806272 3718519.90756992 3272841.3292149 2655087.56180452 2541010.01571035 3030107.70783503 3539920.35330258 3599809.48717467 5455363.38265765 3743740.19568301 4240198.60661771 3787290.10170536 3487870.65296173 4243880.99705596 4596245.85372361 151381669.779338 124601086.332528 6565520.47931483 7518805.38508011 2946208.70029594 2805028.54038639
Υ-L-Glutamyl-L-glutamic acid 73228979.0419952 111603367.851867 91771570.232941 87742761.0338298 102653909.568439 95004054.3953003 35681698.1562391 34402602.6423696 154704446.316252 109271013.230332 125712078.670946 130117346.834168 40203967.7934461 37345277.8668703 62702911.5325521 59411602.8362679 65062784.7393256 46299320.8596133 72414794.5528867 75752175.3085721 35900467.242989 36754112.5370472 126022113.050395 122471777.100521
4-(1-adamantyl)-2-methyl-1,3-thiazole 25554408.6851533 26568040.0249188 28729441.9723343 28362253.8024907 29859648.0819775 36946136.4151446 36276781.8163635 36710540.4010788 28003859.7147864 28081662.2830563 40365049.1421935 44560612.7717969 38615667.8282374 37274355.5566063 44508937.590846 41962766.7911195 32352958.7420598 22988358.8419352 18971123.6809404 20217646.4633025 149714056.078396 153798155.389657 19282672.3457821 21496209.1148024
Styrene 91446064.9280954 132613269.268981 138024541.491708 121369249.663237 129983277.630846 123059490.83802 126462745.471135 123955487.152703 121772091.197551 148638247.959698 57168927.1054145 67632910.8898875 40025200.121525 93664586.1560259 85664809.33 78489692.4346728 70165829.7741063 69326161.8481614 80191482.4735258 83993104.0201452 87991461.3313197 109713189.810635 98338927.0154359 76295169.5457091
PC (17:0/17:0) 54906830.6091611 49993788.371566 54281523.814516 61131183.1112746 53724846.1284495 46947158.3236202 53721391.9009246 43320835.0315286 36126926.6495501 36288150.0117643 49224196.4008121 85311515.1944843 99796966.3926649 95702703.51 42892088.0981259 35090890.0909523 59531322.3744376 81737071.3553277 57501243.8991797 59036040.5051754 116955863.927755 144215216.35493 12977285.8116399 34638040.6644618
PC (16:1e/16:0) 80803735.7464442 24554052.1616445 33593791.0171739 35769362.5342704 31784782.2791521 50614695.4227742 90909080.3817502 62570294.0734361 63800563.4595991 47566110.0291511 160022796.653269 80542387.3300061 45510511.692009 45441288.7023986 65328010.2616103 95795407.8483969 113729170.182453 90904776.0411086 104860553.613142 119119141.649128 78504972.0298618 67548704.3876618 64921446.2772124 60893367.6496148
ACar 18:1 40581476.2321104 46414600.1117407 50824457.9369586 46756908.9243692 52719784.6725651 42100408.4495918 37805433.3965699 39310361.8101354 64134904.5626612 68602448.5026745 28326495.1087942 28917282.0562816 44351427.0167719 45312257.1739327 55937354.380399 58121724.2554823 85138752.3727271 80183853.5722094 49664680.8338738 52681807.550006 135099926.991714 132093907.052444 66347632.0060736 55794327.3147893
N-{6-[(5-chloro-3-pyridyl)oxy]-3-pyridyl}-N'-methylurea 96894930.9984932 128955253.043242 111025088.098718 114683080.588531 160365152.297323 126680972.191859 75035066.7719228 80707172.0432625 107134209.99917 126400813.796578 145257924.499461 123135600.882007 136392123.903439 145375772.284246 147393934.565108 45945120.5379728 110607351.304216 104330096.187088 2745752.03114288 2839967.41667991 3403642.06735694 3777811.13877876 11897217.6105892 85439142.3700804
3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 52814189.1928311 62928990.4834136 57341902.140951 16600435.8020437 72490815.3390222 58641322.8927534 24661731.5101171 7870072.7618365 32997038.3757093 21792391.9527007 33859134.097775 39263761.4148875 148493563.140779 143254025.565389 64021511.5397745 26186304.859078 82218372.7197224 71819316.6079764 118219835.552492 93802819.495794 70544411.772991 12641761.234596 97537696.3996079 101767589.486924
1-(2-pyridin-2-yldiazenyl)-2-naphthol 81916896.5904001 96387666.6252504 80393411.3953212 102004662.427229 110541371.589975 104930825.602019 41140152.4891349 42539144.0899424 45487976.5202412 47903088.2899316 80829021.7471618 109123516.934544 74570766.7425038 72703458.3220171 55875008.7559645 52699788.7127373 11558398.4728117 11365806.0927745 87152407.9211878 89850804.2811741 128071509.66624 131798342.877603 15888570.4717921 17245851.3216103
5-fluoro AB-PINACA N-(4-hydroxypentyl) metabolite 74895033.5535128 105187634.014179 99443006.6867017 108055969.27592 132308251.614947 112998297.916757 83349031.04 98017741.1391981 106196234.728792 119432725.498648 137603698.557626 151334392.944525 83688104.9660216 71341377.8732134 131758471.985974 125928781.170413 146390095.537845 145232290.339829 69224030.7060635 65221402.2597298 14386262.249062 16563817.4569344 80460635.5259868 72901205.0507817
N-Desmethyltramadol 44643481.3090946 25455008.3391696 29425851.0519903 36648132.7747809 47810893.737122 95057676.9424459 80868805.8553182 96728611.2440785 79440896.4668491 89483564.2719112 73878403.1973208 80961813.5742384 86075967.4419896 97989327.9137106 73131796.648423 55323441.4063511 39101289.5305382 34260713.7626401 114138010.872079 90434024.3506024 121095823.180265 81841371.9388824 35227670.2743983 22151649.9703319
para-methoxy-Butyryl fentanyl-d7 29563972.1244816 38381823.1778604 36977409.0267665 35647229.3137011 42492095.6860565 39340654.8374058 13219341.0050695 29779898.8209967 41819789.9889554 37865716.9014381 19944170.7244663 44995910.3673026 50127746.7669039 44408506.9061505 45420434.5269373 52346354.9550214 96473283.1081377 97074088.0798427 115713427.050514 85401525.3503469 90531756.0576854 84091026.8856913 53823311.0444608 58421899.0399115
Tritylalcohol 1246050.1075321 1504451.23567574 1887441.24540462 1547409.90487087 1722245.11086151 1404305.51476378 849218.583237702 628715.557991131 582094.023225377 773876.951574009 1306014.06838197 1468082.42455536 608184.173171643 426826.921319343 3876458.75233154 6035698.21442274 405085.591293538 352856.386405115 111048435.762897 82333757.6122303 37649782.8721786 33664727.7394905 2708758.83851086 2544284.91722872
p-Hydroxybenzaldehyde 22948002.8350868 27949223.9442306 32971865.8877845 28098959.0124769 32704929.4718407 28769864.7574709 26617079.6827923 28840289.5837718 32259080.7495661 35869775.9954892 30553782.8799211 35456195.894355 62272575.3677216 60144639.4898692 65999024.6227491 64869290.0222374 77384280.5872216 49483045.6912118 67023917.9669205 65982614.9289886 113130465.406906 112752431.858671 62741988.9497551 78917444.3961172
N1,N'1-diphenyl-3-anilino-2-methylpropanimidamide hydrochloride 2458136.47123424 3006980.95409565 3198584.46718232 3147427.87574997 3849533.41234663 3882551.96832299 19551597.139643 63262230.9033708 111135811.215856 103363162.423885 17128552.343323 20131600.0924869 7725164.52205668 9688291.4606802 15309204.6086277 11938712.7741087 34636520.1947509 38500358.3903573 4813945.49596156 5623710.37514304 10689888.1102546 10769971.6835824 90846177.7630106 97161964.4006319
4-oxododecanedioic acid 57514994.8661484 75190574.857982 72710192.6724033 71075533.9269464 80273631.1007223 74211649.8103706 132428978.010405 77063359.8125763 79807736.6468249 90486801.7 36496849.7728888 38245146.608688 52357767.74 32567268.5099506 50506904.0814022 33379920.7517724 40941567.543903 33602529.9861557 38283502.8657102 60247059.1141818 48998399.9544678 46594305.4925536 49699085.1569789 38486789.0091114
U-44069 60780996.4969066 82097570.463902 74866361.2829107 75662696.1600799 82380116.650944 79865382.5786256 24010355.9499023 12306608.2560279 108408194.239433 94136202.9461425 11326517.7010864 13813011.3361343 7331549.28974385 7015536.9720388 9811149.52272578 8716256.43114059 8686946.60733874 10855992.5959906 10833230.0087521 10064342.7322631 1504883.3128901 1859666.07227872 9374640.45847528 10102506.6529863
PE (18:1/18:1) 4937003.6593269 4695453.31714916 6908766.84075804 7323400.0555989 4319163.81717253 3162058.43082299 3756470.70419475 2451338.5358885 3452259.43300962 4113653.47731452 2616842.68261393 8475855.10540261 3403165.22094206 8798820.94578309 4016427.02452254 28259889.7824842 8881152.75127889 10267681.1823218 386766.156370075 10013091.9916748 104165375.378999 6673381.1140644 1643121.89751708 2058239.45173023
jwh-018-d11 39556873.6348191 46122793.5393161 36449647.9525335 37099316.1686237 61757189.0857462 54289431.7471479 14473432.0518696 15623959.1960171 20302839.0031568 20832235.0539985 35953756.8366552 40207520.4735389 14782041.2892061 13419835.2430849 123097552.606016 118803934.378134 29106584.5584209 25554583.0536663 43204825.2776393 36113159.7070619 32381098.2696738 30985259.7583526 43922441.8543018 42597075.1658735
Phenylpropiolic acid 16480487.9049369 18511861.4805407 18515207.1726822 15135865.4610164 23364949.3216144 17367451.9471985 12856425.5895065 18892446.1738962 21651398.363471 21485645.2369721 22077218.9923861 24151855.9254895 46854712.0013107 43668925.2326739 39513350.1963273 46757196.502684 33417647.3117837 34753354.5263012 58326005.2304185 55837077.4322952 102727093.091478 104933193.698618 46411021.8475117 43731937.753564
Valeryl fentanyl-d5 21855495.1965668 27308843.9718045 28530109.1394433 26425662.6359035 33121710.5678377 28221785.1765754 5579492.79505342 21071865.614022 29614053.2467106 23085998.4383797 7751655.86024747 35653005.8853211 32063670.327834 32240265.770377 25262149.9441084 36982511.6734634 70225999.827448 73296058.6851367 99759113.2372519 37856923.916973 55264538.8234006 49490058.8089393 41283782.082842 38430028.3594025
Chlortetracycline 34348508.125054 6785474.78970912 6077909.9116341 6089572.85229393 6552381.37311353 7888852.78272138 8268714.51918757 10309166.2720361 5636378.75559112 8168493.53890423 118658114.975099 9491223.52771576 8661420.76467957 8323296.24589773 7704456.94141703 4926323.78502001 7567403.19509855 8621368.0206681 3853536.90332232 5981446.72707057 7369972.00379275 7336228.6478148 6160401.34978492 6138249.57251643
5-fluoro AKB48 N-(4-hydroxypentyl) metabolite 2059105.69463343 2189132.11176446 2435925.37961483 2380684.81919121 2268705.93988676 2334355.74924038 2374454.48320118 1579823.20954132 1090744.13339418 1534282.27197241 2890552.8956828 2815768.13737858 1451617.48080123 1458308.1401566 9571928.6641231 7784910.10665684 778852.640875318 741509.862420827 96428324.1656178 98360877.7596859 14341482.407083 14917153.4476027 3390730.99091513 3392017.36362289
Oleoyl ethanolamide 28094154.1789031 28056858.8563893 27570775.3002957 27593638.6261722 48954178.2771033 31875923.1887302 68701322.1866076 99810319.3679328 79839868.2779427 71845321.4026826 52231559.653892 57328995.1329167 109452638.448379 109084689.086701 43315832.2543537 41559372.7202198 55143967.7541126 46636823.3699222 41041976.1966598 35018990.8674463 31318995.0859809 37007827.6026881 49981667.2391924 43127588.3644259
ACar 18:2 25705221.9742234 31167363.5259508 34669233.9719885 33656481.3465126 35821278.8522293 32576575.5254055 25010105.1270075 26397870.0688291 32331721.5550243 32440677.2493039 14922637.7916655 16584518.8084522 26915778.6637368 22874993.9620391 22357499.3553773 21844837.8650523 22299596.446659 18286251.5917884 83319174.1164548 88750399.118495 82913566.8272991 101075751.466431 43383787.0380087 39192339.5114413
PC (18:4e/2:0) 10733800.8545988 11301795.7646825 12698704.4953183 13604697.9354578 18834166.5746823 16070106.7629039 7440395.35544221 6809597.89087023 14984306.2428895 19092316.1346507 10835285.6483291 8523146.08270261 13734304.9732627 13780799.0441341 11566371.2075059 13415333.9066782 15742721.4194087 18321357.1107934 51469910.8053892 97173790.0939969 9197570.58965688 11317724.2312089 18889365.5937262 11958843.8351106
LDGTS 13:1 2828315.53005332 3716388.85109588 4379457.98035479 2780065.76842817 4212810.81807016 3968133.21181029 3970420.55511424 2869821.34023222 1775660.64563917 2367134.61477536 3232078.82299158 2021342.66 9870976.25797472 8519362.57531794 44294071.9236506 43511637.7020943 52695474.2859858 49899576.4653765 50344396.9229242 47505493.8819371 6318656.56362413 6455341.0453329 111473236.013381 113496646.112081
2-{[(2-{[(2-hydroxyphenyl)methylene]amino}ethyl)imino]methyl}phenol 38736698.1697834 47253017.4182691 50609595.222477 46331708.6166404 53746448.3922626 49967323.9721052 61915040.1014501 66929660.0251241 99876323.7438497 93972817.0975704 76725088.9358553 80345282.587518 40077249.2738172 36241515.5470616 40971775.9685105 36689458.7883754 65628333.7026408 57464619.6054547 17334706.4131041 16216915.3020529 26285661.5884805 27063804.8612089 87679189.4938431 81901419.1155607
PC (26:2/22:4) 8583538.59490616 7856807.78340381 14773389.0367206 13444359.06 18609794.3094963 23577986.9263495 27901645.6870684 25455170.8039132 40882171.4478098 46761972.0456276 13450706.2679508 9434824.29869476 36401818.1412462 48408924.1648577 79914906.7564336 63128152.4576891 63671302.023536 107152591.333781 30830073.6093654 17069621.9954595 16936259.4395486 20938890.8869409 45277638.9024313 39677483.5980449
methyl 9-(2,4-dimethoxyanilino)-9-oxononanoate 617149.924953897 873821.862334832 939594.493604962 776886.976322182 894517.884459795 787629.289883063 1254640.18555892 1231006.06771781 644528.461641883 530228.17035982 698149.156570203 813156.442171682 902890.922025097 1188956.3651228 3622952.68425258 2732510.78725634 460858.682143138 424441.504672937 90677235.3616718 90430706.1559086 9749682.58457094 9862149.01608896 2680683.45151531 1022421.95197621
9-HOTrE 16476534.3299862 8207374.02660847 13166951.3608527 9629551.23511002 8202156.57382554 26133447.2998151 11751250.8494393 10325673.1968802 15834626.8266489 8145824.87421278 8815546.85016525 5170467.05292061 7542744.16508452 12391535.861498 5491060.21797709 9348088.0307312 9245752.34916755 10675325.4324155 90457886.7801225 78640703.9430097 20767855.2295971 18214025.7547252 12343915.4602697 21323070.585793
SM (d21:2/12:1) 353730.311266448 390471.648294376 411620.72456866 418641.638926319 2617839.45023545 62371653.1202309 616995.567322338 671442.088298949 35981390.0807847 378873.296620806 527942.997718178 458194.266426814 30139952.027051 46688544.6288094 433748.746629485 411353.934666154 81682232.4758853 103748317.214523 4351455.69810238 4831834.42620163 76915653.3997662 411602.926689171 14667873.3340116 15216940.1355535
PE (18:1/20:5) 44732144.2811409 51579604.1237892 20883848.0158406 28825272.3083489 27479823.806549 31707008.3192765 36729638.5064974 34871034.7661132 25987691.9329148 22005210.6894798 89139439.1670581 63286684.0976129 18885802.8005023 19303500.5986351 86611505.2282607 104275410.567273 60298499.5588686 61576557.027214 51319125.8367254 69874983.9297684 19204982.1464205 9924922.0912042 10501991.5799062 8619048.38753749
Cystine 395517.399595369 501447.210394219 749196.183722371 584059.667708523 865216.858808897 461435.523382355 686471.966772806 510677.311852019 34206316.7557587 2803869.07113974 569951.679309093 684999.652723466 359398.386627718 553234.325723527 2842736.38930236 1993662.40245557 42674755.147618 1562452.96373996 1010440.93942016 13539825.9523171 755484.028286493 1490653.90266254 66167067.0391603 103266800.278948
indoline-2-carboxylic acid 15000402.3800715 19720322.5751447 20025562.7593995 18653218.9155236 21332382.1104335 19814712.0889724 8305079.40777603 9005964.69134097 18704234.5172353 18765982.3702091 15880376.5650627 18762418.4158119 26127987.8511934 35633677.1241919 73577129.5580568 74176246.3692542 25077870.1659257 19221365.4588396 83451101.9442048 77193186.2736196 55310689.095191 59981912.447983 49145220.7758817 45837653.6836938
Hypotaurine 5819639.48097437 6772339.24891266 7820891.29641457 7258852.82348997 8723370.90612226 8419885.95287912 9516295.74560874 9226674.79565892 37732128.7019703 30475594.199152 7624974.86318563 8040177.49766391 21506006.3339301 25727828.3107231 15832137.6296912 23819552.8597574 51874499.7298626 38428936.3963763 41450027.0096939 49941579.7684523 34302310.9676323 37749120.8501143 77266037.3416167 98268402.3835643
3-(3-morpholinopropyl)-2-(2-pyridinyl)-2,3-dihydro-4(1H)-quinazolinone 2017900.80190629 2606159.27717874 2705031.07490956 1841926.25500074 2940735.08711619 2061882.46288696 3480819.44948834 4244755.13891788 1892540.97168292 2063558.14433876 2503560.61414142 2869777.17813965 2137811.26439643 1677308.49247559 20107256.8894438 20048240.3432661 1072168.574 1343440.49272539 82337178.0483418 78896039.5086406 39606146.5450296 42005308.9697963 9151802.4073788 11770183.8920092
3,5-di(2-furylmethylidene)tetrahydro-2H-pyran-4-one 15719289.2546963 18120563.7849861 20842642.4035358 19406769.3194084 20473579.0998165 17713446.8466572 16095062.0855324 17748165.1028086 5765327.9942071 6829562.77440124 14446446.6035099 15754191.6946196 25215788.8196946 18765854.728144 25220494.5154796 25438079.0056274 13620013.4380669 14994543.7821088 58257713.3646034 64145594.4827795 59136461.5082703 84714157.4301156 32258822.9849983 33575981.5265062
D-Sphingosine 37295402.9984642 45703290.3363777 52301045.0145028 50466814.4780581 49709993.2442819 51702480.5788672 76352191.8728569 83060813.8240598 53354616.2130243 62128327.1941985 46107583.6781118 54102247.9448966 62677421.2742623 64640957.6224896 49285072.3353909 47509911.1681915 68124021.9349351 64305381.7020506 61484646.2318798 56105450.1405213 56789521.5875893 53673889.8785734 102176425.591114 95622074.4881953
Ribulose-5-phosphate 963936.931191007 927905.80093802 1419839.22797582 951539.91912871 1228315.58632461 1241045.80773675 424582.754138022 411147.403822193 4350457.16738031 4086223.34556687 907102.517079892 783269.167582487 4332952.58748333 3432662.39487567 6756419.88674443 5553810.83428932 24227612.4907334 22930847.2223896 27330390.2903232 24236405.5237766 1654441.51113018 3168756.07202081 102909756.663143 81148022.8216243
6β-Oxycodol N-oxide 16988397.8653863 21667229.9374977 26634360.936483 23298574.1057607 26077830.5149236 22637340.1335643 18696438.676784 17522947.5845288 81767278.0926457 85254784.7152807 24943821.9620458 24131037.4929594 30747920.6700333 30879193.3787828 96762283.3717989 88583700.2975439 80559973.4274391 69137312.5360108 33555775.795927 34572839.2163389 34531928.3179268 35215916.2297143 47251515.790467 45339033.0251724
PC (17:0/18:3) 23794270.2096066 30170181.3246418 34148490.0856269 31060933.0752648 25702433.9026813 16707322.6280896 31361425.3252767 36849978.6499646 19611331.6339552 21180669.1601908 21794050.9155206 50877982.3744164 42116755.8032494 42612886.1149242 32163013.622044 32652182.4642676 53297255.4719248 50890660.1879691 31415026.2250746 29165984.9867769 52876292.535984 80254451.6683181 23167953.2002201 19268834.4308751
N-(4-butyl-2-methylphenyl)-N'-[4-(4-methylpiperazino)phenyl]urea 5168989.01883465 7271572.68877611 5436160.54253167 5863527.47239736 6427480.76234998 7029408.23325884 6546169.99560422 5422735.46578628 10863929.5053734 6655837.2658507 3443916.15598417 7010939.45517101 8753863.70523479 9677375.64158992 10845475.4833916 6839405.44160801 8361187.44374118 9662312.27137689 10317162.6359284 11862089.2374635 71481866.7549129 80171906.8119937 9722867.4146565 10513128.2741028
3-(3,4-dimethylphenyl)-3,4-dihydro-1,2,3-benzotriazin-4-one 41958015.0693518 51177400.0946779 53904499.6448926 56226456.8023802 58484980.3625855 56541083.8460938 17409625.4713111 16027017.8206788 32120794.1624332 32253356.1897177 26268836.990489 28207379.4844348 56772460.1397602 53597750.2745843 97039477.461071 86532580.5598135 24018085.4103578 22083402.2763734 18753198.3327131 19422152.27 13879429.8682994 14155389.8455047 10044876.6858862 9558922.95899408
N'1-(6-methylpyridazin-3-yl)-4-chlorobenzene-1-carbohydrazide 26563421.9573022 29542218.1057915 27361535.519825 32360246.7666113 37358728.0185857 30424363.6039916 21952760.0208318 21109078.5553244 78059510.3224648 81344920.9035044 15669116.3724528 13775650.1481832 24534758.1469918 22248626.615514 60982547.6729429 52392320.2675124 13543998.7510605 11227202.8597002 5747791.10984607 5411052.38292691 16054164.1762366 15259507.7509715 7606115.55280751 5563012.68126511
3-hydroxy-3-methylpentanedioic acid 50730385.5460436 57760247.7901354 50166396.3274646 51091985.8350101 50526442.4419824 45947768.2294759 44916941.699345 43786212.6110034 35531995.5924982 32849826.207802 65450407.6571344 73260658.7268032 58043605.5508158 46169433.3430905 70439587.1253378 67038623.4819532 61240506.7620957 56206372.2122982 74376982.6094994 70985697.1274127 70457087.5970052 59272683.6504914 56731336.3987598 50931727.3146213
N1-(2-amino-2-oxoethyl)-2-(isopropylthio)acetamide 51727450.6372482 76182500.2675978 72427417.2624996 82601478.8262351 73800783.7577255 80807084.6176548 65017125.6898062 66075931.6552952 56580164.7775045 57436586.3717809 37032099.194359 34885145.7798174 38483166.1138608 42698765.9352548 42622026.0309901 34653744.0254811 30046223.0558978 25751639.6412268 23801589.3401585 27168191.7434268 29212265.3097309 26212520.0993496 27991252.4687907 27524675.6786752
Ifenprodil 25718341.1838939 26615108.6199502 29479805.7138915 29105683.6160372 31359033.5205191 28806817.7721317 37556221.2520932 38727805.545348 37142451.8688498 59942135.6278246 24673881.1554004 24639602.8795375 61814066.0278443 57870416.335183 85761501.0317533 86158404.2133782 90089044.7889223 86915480.9490906 27859992.685372 29717500.3777875 57628211.9811664 70270029.9330933 71524688.3445451 64431483.0064004
PE (18:1e/20:4) 21393645.0692121 25050793.0320084 32918042.2441504 28109377.1083933 21998763.6051026 15198693.1321726 27922159.6543962 36343815.5128519 19109974.7190745 19418290.4601673 14528796.3388604 51435130.1816777 41750927.9326585 41744366.73 22421259.5277864 28287490.3040835 50686650.2868464 49733923.9125963 27534249.983612 25315941.6247601 52156005.5552336 77039059.3125286 14296465.9124551 9977517.07833466
4-methylpyridine-3-sulfonic acid 32268033.5440377 28737133.0714997 31383382.1366378 73815266.339769 18430569.2441418 31985500.4439353 12683158.221938 18469417.7381085 76228382.5216367 49855384.8794898 27955127.9233614 69777285.1661133 22531010.6294373 22456771.9227685 41791448.2921993 25397036.1957241 20285904.4715193 37047472.2491734 14682797.3852359 19888299.1549366 7711815.98539734 5881585.21021322 16747318.1212711 14848228.8059733
Astragaloside A 2124041.81523174 3116594.37997047 2910843.99546273 2758184.72675621 2680022.1721822 2791341.57580504 2276320.47505904 2258316.97141005 952518.034490442 2281371.94379589 2726187.83460451 2861222.39600535 7279277.87403981 4736585.49955294 3736547.23586547 3636319.48462433 2069848.5261765 1420813.7683176 60061267.0086617 73313942.4738999 1679371.17273242 2025832.50260738 2154035.04725381 1795883.38241291
PC (20:3/20:4) 22294080.3055397 28040797.1256412 27114250.7119803 32001241.8807391 24444006.5731459 22860617.390552 17746455.58 24763000.2541426 20003779.1896116 17760390.0684158 8377541.49330394 38438170.2475253 45346410.1782641 23966321.1707276 28785245.9875142 31147519.4072499 46022444.6040961 33226665.0631574 39235096.8593439 37977761.1861108 74734058.6864453 64527453.4370322 17655746.7600779 7700066.76848406
PC (16:2e/2:0) 17588103.0477384 21787145.4451779 22985038.5433982 21877901.1992198 24687843.8704375 22618295.9055666 8823635.31921729 8026113.06318998 14837571.730943 15740411.953555 10327205.1074635 10886148.7932953 32599109.4853867 23337458.2024623 15276569.7119537 13985122.7836089 8537098.04983091 9429359.12758822 72127480.5344887 72352243.873305 44766455.8942447 38898206.7454603 29051129.7689302 31304576.4228983
5-morpholino-2,4(1H,3H)-pyrimidinedione 12104113.3302292 17336253.4294796 17342228.512872 16401286.3543674 20155245.4906001 17469684.9794648 20989550.2412639 20543007.9223793 2831516.44688401 3137438.13105003 9311292.82785133 10891121.7415663 9065859.77731032 10627272.7201045 9921243.16216456 10234811.413828 18473840.7169692 17137524.4280275 48977056.9321262 47837285.1114603 74247832.984081 75424159.1732489 20653344.099687 16377455.2445926
Roseoflavin 53840352.0693836 62979758.8241702 68527533.3391882 69339487.656807 73584853.9603625 73563253.6987592 87640264.3861205 91373282.6270534 21684767.8786346 23643184.356604 50027069.043335 55420807.722719 41902866.3675233 37576295.0588426 34448528.7564375 32605764.3743736 7984670.34333417 7159090.50687295 2213242.44261462 1712061.17225214 3337593.42612447 2628882.75679366 3300047.59918649 2683195.26956831
3-(2-thienylmethylidene)chroman-4-one 15163785.8940068 20412517.7436844 22033564.0135891 19823857.5977287 27384194.0465689 21501387.0091499 18113804.4982764 14443442.2160787 71418698.3747769 78467606.5148162 21238016.9854611 23770061.5993233 13965020.5240208 17764104.0601534 19797650.7412333 17684928.750752 32790370.9489035 39319465.3475305 32696982.551423 35828634.7621052 24713797.1172639 23415103.3551409 25652076.451135 21563446.0655835
N-Acetyl-Asp-Glu 3625223.67791489 3986230.77920599 4020348.96892864 4862661.33835602 5644329.61987626 4494407.58218742 13952527.9692038 13299354.2496879 8212792.14719886 7928946.85710924 2242999.91937948 2503700.33630424 76063849.6214064 79383061.4247038 12227928.6529837 10931100.0116294 7927655.68851855 8489358.87199709 16330978.7678508 16057896.4348033 1559735.89533341 2246921.08838452 13833089.8625022 12963313.9174139
2-acetamido-3-(4-methoxyphenyl)propanoic acid 6451195.3792728 9476888.4583862 6454327.57302517 9165408.57009245 8997621.24129442 9903146.28127894 8291738.30428202 2618495.39974906 3999900.84492279 4516137.6518216 6378916.53527519 7373387.09629487 18661378.7968532 10783971.0441696 28367715.9866545 22633755.7781892 8006619.94542658 8132382.75577988 39214198.7772528 38995474.8742838 72530602.78 48479836.1179885 29344169.7901939 32366720.2214608
Eicosapentaenoic acid ethyl ester 32390042.7858549 38845834.1728798 39396533.3185866 32176652.436847 29864630.1987263 38430537.1994819 28465305.9771427 38405277.930842 37170065.0705717 56669417.2936165 22176444.0034469 21592690.5309893 43815424.3228037 35323509.1335863 51113120.6742084 34614474.7259129 44629490.7279885 54131522.2319427 27061542.9017607 17143454.042883 71910329.450832 71331688.4186332 45446092.4079938 43189016.8692288
Erythrono-1,4-lactone 46311679.7227033 53994876.5478454 58075596.9256696 53570221.9808673 64480713.1640211 58692145.8604166 61481989.469959 65349834.7998758 42331688.1798606 51363348.8383011 53655156.1715957 60824163.0250325 76157635.3473788 67853132.2703538 71691830.5597679 63210789.9635297 53782089.9061597 51650030.1080461 5924377.10085667 5877779.58868442 62779250.4813924 72658636.5042193 75901548.1023856 68161907.5107218
PC (18:2/18:3) 35472524.4843989 35100335.847811 31628655.3086852 44065832.6131442 25148931.4737152 32626086.4565995 19964833.466766 21485433.0291568 20670980.9906163 21499257.9118688 33968185.3069552 33785001.999613 30021549.3859288 23272523.6360262 24426271.4807853 42813229.0939629 35872854.1254365 40947867.3791613 67584229.1002582 61407182.9784631 46776557.7092944 31886982.0676946 39574201.4007568 48988042.8803778
Taurocholic acid 1835860.72192937 2845505.0652085 3435655.8076694 2513428.81948522 3937514.9428302 2894950.45303519 912665.00768719 1078823.09679884 2819265.5068663 2549990.54450407 1968752.47746425 2094579.51827172 4992175.60441929 3947298.77958034 2453533.48630053 1632067.86395656 922856.798096746 841729.400979085 22075753.3357904 18465825.0990239 69761450.0268531 65003155.8620021 9555955.85203909 8639202.94827377
ACar 15:0 53493850.9578937 62095268.4721034 68095400.4682892 70441456.1255435 71931055.6410277 69236508.4074304 34712367.1944501 33828503.44 70511955.5505849 70505558.1290527 28470034.0162868 29700367.4452029 38736350.3591116 40502889.4464306 38937717.4264982 26853797.7692372 35758286.3398975 30824476.6344603 40707950.322608 27124512.8905211 41877758.5022002 40368388.2898088 48508852.4711607 53683457.8265435
3-(3,4-dihydroxyphenyl)propanoic acid 10044354.4361669 10784406.9477581 12290549.0190134 15735886.524622 14113238.7076498 13879213.7873119 19565825.3759629 16794474.7534444 11020414.5635825 14537927.746549 16095094.3960536 18094421.08 24794119.4250174 21440919.5883284 30254201.1072843 28139353.0864724 19167441.2835129 24262955.0871741 34244758.0381636 41400891.0825428 53521072.8776228 69121723.1222189 29557266.1846377 25921532.5717054
Michler's ketone 2602950.65555058 3005304.66641305 2886845.07460834 2820695.34544581 4622654.06140087 5775714.9292762 28793381.7404604 29977324.1640822 67731932.1367851 69593189.7 10560690.3913236 12426025.0610042 5941003.65727016 5791330.29865851 9348068.28331108 8458420.12111116 30030277.2375752 31062449.4443074 3457991.0024404 3774899.39230513 8563055.16582041 8749282.98999741 42967320.0323657 47456258.3536904
Andrographolide 14171957.1495653 15051588.4435658 19892350.9839856 14397576.7582485 17600049.0329486 16799530.6049797 15635942.5297425 24865480.1902455 12481207.4588451 13420233.7698828 13475712.0892468 13977097.4403964 22273757.2804106 10176845.0940607 15685101.0182543 15879668.2738988 9721158.54864694 8748707.96023184 62210447.4321175 62672472.6102396 20886461.894254 29441640.5290131 83122861.5985746 39409678.62
Coenzyme Q2 27085169.9777039 35047426.3963382 33905421.3382785 35300976.7959774 39280992.9946042 36614320.7964382 36660477.3422791 38889749.859232 39141110.2292845 40635404.709111 43031182.626052 45917599.7953178 45592352.9042149 48146848.3770404 48561912.7145851 44948807.2976435 51952818.0743287 48348975.596574 62949918.4916176 63215584.7737221 49573220.9271686 52679498.3202469 44186709.7014227 40259111.9593088
Oxohongdenafil 2955443.91061507 2203725.2883638 2888388.16451258 2516432.42348269 2969699.81667106 4296436.46242628 3283803.45914494 1007850.85401893 1766223.25765761 2071143.7283536 3537837.96197978 1818671.55444825 7677350.18490194 1389744.26067066 4777132.82293249 5236011.71620826 3163796.82388641 3124582.12262809 61599980.4520888 63108213.739501 2558792.82713437 3992109.23225325 4231147.65466333 2770234.05475123
Ciprostene 30679788.5570707 34413030.8931738 39925477.5957414 33405736.0243844 34907012.6938511 37839185.9159535 43449515.8521616 57311020.8162691 15383232.7479091 62052818.471296 22370566.8107987 26197588.7199373 10954488.8490356 13657831.8952086 27613791.5011475 5814946.35456239 33029962.6467644 27499438.8715086 62206094.7571983 62873472.4582227 6066946.35240485 4699232.74590924 25706224.87 3417230.69258691
Estazolam 50968775.0821527 40032245.5172525 53368435.8777931 48233070.3756211 71878215.5105735 56754595.5845265 31366753.1267683 32753080.0083942 38378143.7364822 55602408.154231 63433661.3391272 55666211.1658467 65681654.4174584 63308903.4460659 78908326.3041209 72408089.9220225 62834768.8642452 57468194.5151895 2335236.96491965 2379762.08710801 3010681.03594429 3309871.78125469 51333046.6296584 41786840.5880786
(2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide 19499650.9728435 26207785.2983575 21462638.6278951 28578817.2236762 31670277.6486164 28367586.0518425 26203044.487299 23971196.5403976 22788302.9458554 27092561.983742 22401727.1515654 24058172.1759863 38297949.4628157 28824172.0968526 27631642.7075885 20876214.2442093 41706913.7517392 39155387.9550692 61537779.751794 57411748.2628679 19427813.5812414 15766618.2773637 50224787.0808482 44047722.3190661
PC (20:2/20:3) 15193811.1216934 5623063.42678276 18449824.9509171 17538870.1042791 16976628.1648859 19977270.6100379 19479127.7356784 23529047.0352196 18662542.4331192 15550261.7495599 4807437.91429964 47748565.0561868 39582927.1225903 27413848.3555351 15022419.6939471 10953468.9176939 34624190.913425 31568123.4069729 21940144.5786309 21439390.5867049 63006502.068068 64514237.3492204 16653964.9501292 10040009.1282364
PC (18:0/18:1) 11772114.0294173 13981678.6988323 8825581.97680342 17308745.6661256 14460064.6485879 11186802.3911211 11047807.6020416 12754420.787986 9195084.16332906 14810336.7614211 8330908.65700381 7651730.46332105 3967198.71125458 42409105.3731453 30189601.2073912 14284565.3151329 22260263.4078907 30447764.7504182 34853111.8677054 18476465.191886 19855663.6521123 38508917.0843043 79900509.7402104 13715838.3236305
PC (17:2/17:2) 8321453.07715042 12595964.5778257 3176030.9770908 3140364.55129926 3105977.3607701 3443332.92021915 3536417.90279963 3458870.77156754 2109147.5771473 1319813.16038959 6266822.50307964 5102327.25927706 2708453.01171554 3514239.97331305 6283594.8999775 5735101.24702971 5029472.24865615 5108198.4584574 7762669.7382412 8633712.99946097 9515610.4899237 6665581.25494346 66416249.2296406 71926195.6691144
PC (19:1/19:1) 15897587.4126208 6047521.99356539 29440312.5887939 29866055.6997944 29730277.8366861 33005466.458903 31346998.905258 34271727.0415872 18605247.648779 24570258.1781829 3952961.56470547 44493626.6014008 39368228.0905275 29908939.8166855 26031044.049809 10296015.3659347 32294143.5214442 45630175.8109416 29960885.9750279 30752029.2010831 61911710.711989 63148767.3507796 42620183.3304041 24302529.3786092
Arachidic Acid 7728556.8092889 35237475.1502329 34388740.9889272 6223212.86220908 42419793.8872103 66974882.6232235 27827620.4321625 32871959.0453115 7354071.78223782 16215248.2357044 30720512.8021792 40793095.6024975 12095005.9311037 7593627.49079054 9962593.10372413 29784258.1191564 9781269.44537826 34532711.0549118 9594890.67353494 21571981.7359091 16279967.0043233 3525248.48427364 11075925.3158528 7043126.63468474
PC (14:0e/2:0) 27231186.1460243 24787416.8918873 30045233.6528413 27655724.1410654 30358065.2007356 25813398.2081672 21101150.4471477 19515581.5806358 29092482.4105805 30378220.4964479 35831919.3547772 38279203.2192513 38519025.1668216 30494158.3144325 24583271.6361139 25122585.9917885 32799017.3481858 32585907.2536293 58428626.6520762 59357200.587296 46468216.9860709 39962443.5622281 39051333.4094591 37169440.728611
1-(2'-fluoro[1,1'-biphenyl]-4-yl)propan-1-one 26934777.4419604 25671029.5203311 32253489.7122088 32538321.3334858 32112532.4258396 23787088.6935053 10815122.536338 10155373.1923801 21644848.1523085 28072448.0570027 9607000.03786823 7994287.29574961 41156000.2565914 40582180.4933708 74367998.2047772 55396610.4946556 16027160.6935043 12817757.8529412 26506997.8444425 23247026.7497331 18356603.4297602 18503353.2540026 30784473.5362563 38126196.9408537
Bicyclo prostaglandin E2 13522700.3115474 16517482.9666732 17408786.3981624 16797533.7312837 18966834.4872766 14665387.6979567 18963691.5881087 22511063.0380865 26492785.6951929 18774734.2813162 10958706.7261706 14774327.2284053 43999309.8887518 21582264.3172504 14162041.1422736 24504627.2269177 34642332.8509173 30597992.9505726 56724539.5225101 58201247.5051477 32948947.9715291 32275251.4453009 60571889.0999053 59989400.1482774
ACar 18:0 13932299.425661 9839934.73808248 10319610.6627313 11505554.8265699 11205907.3995439 10931102.2210691 13785154.9360906 13467409.9548394 49352425.5831803 50461019.6567743 11618013.1222131 12859967.320638 29685344.6626941 30542215.9076003 13215096.0690099 34525895.344233 70267904.0677227 64801773.9597751 5509687.05801956 5014018.76552163 6920181.38907973 6941505.73606918 27190378.9219937 25272425.1935119
HNK 1337696.91448392 1655775.57471744 1514943.22816482 1304524.4533563 1507674.48495606 1340564.64383174 1859028.73891031 1547476.99387712 854183.637822936 948908.25459619 1083573.10588793 1307231.19030775 1280616.30963607 1149969.1116096 3427392.74829442 2605837.12557214 814117.665013219 836829.183920717 29771376.3830024 55674555.2951398 5051439.59799358 4020438.84547742 2872560.61589336 2300867.82815504
Tetranor-12R-HETE 8462538.21537692 7931310.75917141 8133490.47695984 9151515.19228808 10686140.5324971 12776208.3919175 10884127.8796433 11177798.8884922 8614333.77444572 10189333.5432567 10371023.3408338 12164617.8217292 7266977.53271921 7919577.96806813 9505603.72032078 8484384.92657971 7806378.85417401 6352024.30872282 54218831.8279766 29491178.2998716 10931212.2111386 9421754.1795844 8856835.61467892 8981278.02397091
2-({2-oxo-2-[(2-oxo-3-azepanyl)amino]ethyl}sulfanyl)acetic acid 1599747.00873473 2224652.86063562 3171287.46531515 2591160.11340091 3630411.61685032 2109608.32034893 3244530.21758517 2265601.88016633 1540630.97807027 2423852.78973058 2465466.36408581 2747137.4181041 64095531.1036688 57833659.9984206 41316651.9867977 40739512.3404379 1866353.56715331 2029341.22905951 1405943.33508673 1599223.31354163 3342637.08773797 3072170.93 2388616.82339882 1898499.1777232
T-2 Triol 4824117.26573862 4604024.69145359 6346650.56556554 8413397.26176527 7442827.12280158 5914568.64321893 3481075.47618545 5415810.11864784 3789689.39612924 6290180.79510412 5954810.0919247 6211186.52936051 6481706.69058385 10678476.6362413 10852728.572082 8351499.17559807 8419906.34747127 9190597.98538368 47254364.2545091 52225494.6828735 12462155.0906046 12704073.1656848 14064384.0352177 12140502.9160202
4-(cyclohexylmethyl)-6-(2-thienyl)-2,3-dihydropyridazin-3-one hydrate 6622582.3016637 7997000.9981305 8165934.46993644 5096603.63767741 5751952.50668295 4853612.33415819 3668724.66768128 4482236.15582318 3142887.82061933 3413231.87441228 4138977.1529658 3709879.12750211 3288328.16595689 2756511.77698906 3032564.0061784 4031178.0938683 2064575.5843542 2139830.90741179 2084092.92018763 2022338.28862643 2131874.12443059 2064797.50050004 2450780.0497422 2481174.84018924
methyl 2-(acetylamino)-4,5-dimethoxybenzoate 18756973.115676 20627826.3535941 22315055.4815127 21853748.4423966 24925917.8431605 23744122.7784724 33351871.1016169 28104427.8530451 28269324.5996099 40940137.5854468 37981651.0370594 43801940.7724107 23570565.4949444 20570306.0054229 22618282.8966172 22874247.0270658 34664712.5684166 25903457.1586714 13171339.706606 15984842.9198843 13666339.0983363 16295859.7787866 65908585.6387492 57157148.522061
PE (19:2/19:2) 36859480.0855752 11961614.6336836 18953960.2467387 14823384.5768771 14813434.5223402 13515045.769829 15484513.8925161 10897989.0108764 9656520.16243138 10482496.2914972 61833157.3059676 24107372.9835636 18015097.6458768 13955158.0747397 5913875.75985633 31952155.3667185 24274880.7897545 19909253.0063578 21830791.1750359 27795845.1439061 38748697.7381453 20464295.8581164 11861183.1401899 28775343.0713226
8-Isoprostaglandin F1α 27174501.5514067 29711150.227284 37470306.0943693 29733502.8516689 19397203.2324638 29219190.030342 35540023.3283618 37074339.9065997 46233510.4676225 29309970.1312751 30352858.757797 30288380.7944194 45186704.3459771 40558947.8693546 42395516.7965119 36917829.2355595 51025532.2609447 55591739.0856557 50467935.4537802 38881050.4980883 34537574.1127559 30671269.7147761 29362902.103638 17661548.4752228
N,N-Dimethylarginine 12918485.1938422 15167179.1910898 17151321.138951 17193906.6630719 20982848.360588 18403939.1786375 19561351.4979974 19924925.3247548 18374159.1926275 18587914.6436361 16195141.2394809 19014647.9494026 38992124.4904526 30216744.4988586 26896584.903202 31121143.4768663 23793924.8209563 26534056.1606486 25790200.1062083 27509880.6485777 44081743.2972084 52327972.7908466 35331401.7101646 30410128.8970466
1-(3,4-dimethoxyphenyl)ethan-1-one oxime 9401201.53544285 11340857.3990435 12647403.8694927 12427873.0100362 13500623.1740561 12671744.9836458 12167531.936589 12464475.3095872 48548336.2772049 40689883.833211 21320802.5808243 22453943.2239088 13037816.238788 13891210.5456871 15218311.7834347 12038709.2639781 31938746.7685105 29641289.387534 10670307.9771098 9361999.2562432 15138833.1038852 15349965.3810215 56412684.7089707 59395658.3279401
5-amino-2-(dimethylamino)benzoic acid 9702556.19481555 12608920.0872311 14979684.0186862 13898521.1257005 14164896.405402 15339104.8460658 22046321.6987535 20900075.0195637 38834020.2363631 42908809.1492738 32946077.4423853 38111489.1897678 25675879.6870437 26084749.1549517 20712388.6416096 12327468.1772695 42410962.4680015 39826597.6801272 26224393.7359298 17691877.3696295 22868931.6338055 24648312.7703852 41299123.8847951 58815352.6513826
Isopropyl myristate 39749461.7994369 47374815.1519627 49033338.09 50481089.5388693 60939792.690903 53880291.8983621 29438004.8935707 32204914.7684553 29268817.7437965 38984994.8905799 32362636.204246 37211494.2965411 48415398.6288158 51858284.0494931 60535260.0060699 58047887.3681759 36831032.9435682 50233900.1632461 44585154.7576127 38427200.8804851 38848403.4637936 12967469.0046824 44077902.2062043 42424687.4323018
17(S)-HETE 17298422.6928909 15937657.3989564 15582597.5422243 16675372.1768647 17893651.9072262 18269325.4453842 17027075.6977384 12837625.7216077 15171231.5000774 14314521.0818571 17394597.5631271 16665110.9062439 21525769.4975272 10611114.3677914 19685041.2364835 17162105.0494192 20915412.8993976 20777446.7243556 46402120.4424639 49440257.5048761 26524906.4710907 27686688.280815 21818324.6248569 20761017.7571897
Benzamidine 1028488.72941792 1013958.92920339 1243697.65210319 1118342.38908795 1169045.73604499 1246086.94957021 1076940.00114085 1000222.47273478 1224796.69942263 3992167.42798474 926404.996978493 789345.039522233 8343680.1569061 8892745.46282361 9226182.62127973 5713609.42635394 4637517.11254842 2621048.94164844 44658811.0262038 48855191.7448503 18273261.1209675 13754235.606736 24870714.5048542 25150769.0434035
4-methyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl]benzenesulfonamide 10900210.8289607 13568924.0767903 12825152.9836065 13153281.2252445 17330020.8615934 14888648.1582368 8912505.4713568 10868414.6581478 49699767.9884333 42952436.1298823 10615419.5119685 8546407.79270881 18267012.5303941 17111103.9148271 38339413.3678148 36746971.3999272 21496804.3622124 19920162.6235939 3101980.19345883 2900009.04479486 842396.525022044 1256246.22950389 8033124.63091007 7910778.27556209
Cer-NDS (d18:0/16:0) 30153355.4232045 37656214.351873 36923677.0250112 34477329.0204806 36752824.7334527 34080775.2184904 44476038.2582109 41248203.8352449 42148559.7348925 42597119.4393241 32157545.2990539 33803989.0980633 45279061.6530084 37520066.2631512 49346210.9344254 46556718.1817753 40073213.446952 41536067.1426789 26937925.2478735 26218489.5912263 43940975.5420543 49261079.3347458 57951967.9574565 55249235.947036
15-Deoxy-Δ12,14-prostaglandin A1 23527732.6184768 26385749.9675828 30713190.3021617 31314652.3046875 32185160.8163002 33478758.680446 38046222.9719518 41537784.9277265 37586587.1305177 50852662.2902035 21150368.0499858 22129013.0514983 40627973.5262485 39523200.7027906 27636011.1586053 23723686.318969 37581451.5786157 35618489.8933357 29913265.3554922 27789192.2644042 20845651.4253465 25126059.1048699 56994283.9634311 55824515.8527255
N-Methyllysine 14413590.1180697 20498674.2000736 17334225.5046792 20186619.9319108 20284518.3327318 17896536.6573918 31101190.4436754 28058426.3512434 31998640.6899081 30940800.8378252 31643414.9492359 39996058.4061861 36985711.4980255 37252918.2389704 57015127.5149286 55169880.350556 32308795.5002377 35344400.7146217 29031524.0662657 27886489.7532693 9015123.83654791 9270759.71065682 38902134.6255254 37183242.524606
SNH 5539759.37802235 6772774.49814083 5997378.83762674 6517579.80259147 6144631.88602048 6441932.6725612 6247713.707 5539955.51721263 5376758.4688381 7633150.62679701 8561284.14925252 4640546.89276859 40553645.7298908 39999296.2502392 8502438.66643257 10337581.6706615 16951691.0850123 15448002.996805 18465520.1685253 22049958.6287934 15202782.7752716 14237672.4341243 43281769.8413029 54917454.7069216
PE (16:2e/18:0) 11151531.4110953 3656997.10370396 2315773.10194268 8455126.53167683 7963973.14652608 7378798.3666699 7888558.21737718 8089980.58186533 9015790.73554103 1598603.34491211 13386300.4194509 15236195.0617631 15054239.7737561 18046078.1533117 6306101.60710953 4526887.02227534 9727658.20904144 3298230.56377609 5387945.41377295 4668188.74505889 38575799.0089014 48042375.1316289 2751720.82206765 2411417.79447699
ACar 13:0 15929419.1367035 21543124.4134734 20573412.9086614 21363032.6824192 24850985.6093768 17099159.385162 15764335.5349456 15364822.6087774 31687877.8309118 37007012.7360306 23788964.9207491 20815343.8414879 19166078.6778113 21200820.8842368 56642492.7430523 52634245.0973965 35631525.9235817 33504589.1082248 21698065.354571 28823985.9526886 22087958.4288125 23199692.4589798 59118228.7685634 50887802.8829066
Cer-NDS (d16:0/16:0) 32343222.7384441 38206354.7871829 42361655.5556457 38535569.1551985 40572959.2632864 27585791.9038438 43702286.1863794 46320462.5857277 44961462.8942948 45589092.6998591 30795552.0984983 32418525.1381209 41782850.0348825 42039263.5448562 42461868.7053454 41796533.147728 41954740.710705 45294765.1488181 29300781.8516046 30027938.0587207 41140234.3616242 40070397.4494906 54974326.5540295 54032273.9455593
PC (4:0/5:0) 10601617.7645173 12453044.8504058 13592105.5277049 11336718.3321564 13872911.9360209 11818669.7527084 22094880.8367112 23183668.2532006 9115069.0838502 10291361.2993233 8891877.68213728 12291108.5507943 19224211.779727 17751512.4324954 7371969.74220927 5445335.39756172 6879639.04249198 7524697.86238547 1807715.16870275 1482386.53187281 4092855.1834133 3090728.06063287 49954818.3319319 51971376.0858601
trans-Clovamide 4356787.18312602 7389092.19639212 5351400.29020885 6309780.19720263 8972628.47927794 6182744.42715144 30296480.8037442 8137847.5416372 4531340.59541999 44400385.4357487 7129218.95852223 44764481.2456008 33677728.3763611 6073662.38473725 6251703.44420845 7506405.05467512 6667207.88312409 14917462.112208 6419793.36623983 5766827.30028968 33562763.1252962 45476725.1913509 7764839.36476599 7621014.94941602
Radicicol 7300812.16071865 7955918.09025363 10373430.5774858 8470796.63214822 10272116.6231393 9866914.74108031 12239953.6754409 12822502.6950928 4470400.26758899 6323909.98387228 9810665.70063646 10715551.7595773 6442185.292 4903959.48358681 14556803.1621415 11141795.5065638 7743275.5556443 6016879.99324488 2649683.37500995 4583498.42612439 44632560.7261235 33764916.3435351 6501023.20002436 4247989.95190091
Methanandamide 14971316.4350358 12320313.6075248 11364592.8539395 13571412.8426142 20307648.019485 34090393.6356318 6459046.43978223 9780751.20430416 3465067.18594981 3116271.73952769 1165573.07775393 1411298.15489443 33061172.9268273 34882914.8739125 26818424.8356377 20371405.3099264 14053052.6155709 12965545.361715 39994205.603858 32187248.862371 44462265.1563115 27659862.4705177 14393054.3948394 8887684.01377007
5-Carboxymeloxicam 23184981.8068398 29296453.9112592 26917088.2105025 30110051.2225026 35080301.3014938 32477682.1562162 24151930.0213665 26121601.8735006 44953136.6310736 40178907.3688768 31631612.3099059 32699105.2051949 31758370.391291 32640658.2192076 26189403.3260191 24580041.4554668 48830651.6686974 49686686.041486 22760789.661124 22290635.0793607 17628688.5398591 13420049.875903 23948762.0633512 21470688.1929048
6-methyl-4-(morpholinomethyl)-2H-chromen-2-one 6336307.44094997 12397723.5366099 10025729.8745461 9727772.86303626 12015936.5502866 10993358.3574167 4255313.30094867 5039913.30358302 44411153.4731692 43366404.0410822 7371895.62832813 8356070.19222185 12485095.0426949 7050263.21448431 27263255.8129466 26651287.1682279 22049414.7680267 22455779.5072543 26715438.1895544 29628463.0635085 25516375.9579658 32728494.1331812 10050198.5652449 12157156.1608563
Mag (18:1) 12169705.2527112 14477882.2332998 9195195.48051238 13512213.5991694 9451365.30355105 7333935.08796395 18005888.6941596 9081684.40889064 36721878.3600925 14581278.9203106 2916303.12947348 13543822.7885676 8475788.57170075 6877915.59289595 8790668.39925206 958011.97369311 51979817.0009904 3151717.29376056 7757520.54385893 4761340.71162015 2568659.94326645 4913578.2935422 1073169.12288669 10071951.5048038
FNK 17565124.4936064 17209423.8269361 21372049.7851997 22027888.0195463 20338488.7816651 20742926.118078 15223993.6472601 14173553.35 22265854.0035426 22369397.0066188 16183440.2623291 19120402.7071741 41498630.750364 36918434.9986715 52526172.1011006 40478336.6317134 39104360.8110571 30409894.7625393 38326407.4043628 36468655.2600907 11465730.5802041 14316264.0822427 36987412.1608871 33660774.8871704
PC (14:1e/4:0) 13629876.9444441 20862354.346025 17657954.6006168 15213230.7539122 17370805.9019089 15905759.3321619 14766315.1834196 15220156.1877197 32095121.4449439 34648655.0466007 9847653.28660246 11254970.2136476 24378518.3454226 24622354.025434 27879398.8400787 25938694.2053001 34138732.9428874 32796678.869542 40876038.3712099 38982130.4264503 22619478.6347515 24285072.7616303 51203267.229418 46051408.9140893
bicyclo[2.2.2]oct-2-en-1-yl 4-methylbenzene-1-sulfonate 14172536.7964386 14954875.0850575 12635492.6184894 15239381.8226651 16975249.6452271 15597561.1192388 3281049.42840625 2955696.17737101 9982203.21606321 11113505.4032653 48508559.0169794 55532317.9135931 7315709.48313473 7351076.03182997 9279930.64952838 10929018.5406311 5436733.61629358 5595094.86205548 3750214.44618516 9145172.18626011 10650899.4155168 12120073.272161 19097776.7549597 14554315.4973635
5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine 12855164.1478341 14795509.1051105 16166812.9684772 18173415.8366088 18572290.8783626 16065477.8092311 43709464.2784901 40199648.0157139 19880671.4488958 17698644.771314 39778500.0880103 48747378.9108011 35511517.9258913 29058404.6860035 28819175.5817994 24382818.4353308 32730272.2932043 27989804.8486561 40457801.7128574 40551911.2256439 23115443.589907 18966138.7111088 25828453.8488966 34216064.8848289
LDGTS 8:0 8321404.76416705 10949743.5553401 10529952.3632196 10642839.7297122 13778589.7304177 10977563.1767461 9257834.05643773 9034251.8846148 11330732.6886523 14501732.710368 8259457.2789398 8347304.27661342 9781186.33693896 8576780.27652745 18089154.3148123 12277691.1471163 10487424.5430602 8765565.68590861 36229204.5489809 22224442.2990723 41804557.2226535 34526911.3299296 13527821.0804972 11285670.8932524
1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one 14387716.89 17127434.4473733 19399122.8356922 20531588.5549327 20482925.8427401 20684512.3678606 14504759.7606678 14433745.9069519 41870026.9102799 37706319.742943 11063024.5947431 12525624.8540818 11516744.3799927 10084002.5567914 25223915.4416437 23540234.2052745 9922045.18458601 9176458.73964169 11544496.9457558 10817296.6853393 14882968.2831979 16214797.5184279 4378828.70980744 4722125.47497748
N,N-Diethyldodecanamide 18706343.3153308 22852065.621595 24712701.8415597 26058520.6953059 29119232.9683291 28056823.3330176 32357978.3010704 28720931.8075668 22986899.2424354 25154360.8459774 22926539.2735998 28707205.4154404 30793259.8421423 33089616.046578 43079806.0475631 35546072.8034692 32731413.4126108 30678877.5340486 38547990.9712807 40448164.4644245 25613986.2545404 28305730.6038931 34775181.5331447 32870544.3961454
Strophanthidin 1842755.7395082 2039875.64763586 2073766.54525223 2086836.0813872 2242087.5067992 2109262.45309026 983990.037417755 1080885.22449515 1692664.40384343 1818656.35444293 2353216.43959657 2622385.63613696 9328511.7415096 10385937.6373941 50453512.1421685 45966239.4864526 6473735.72123521 4850154.32064686 1693135.41473148 2089564.47661076 25835087.6972241 27078120.757897 2140719.6013554 2245081.32455567
Yangonin 5562147.75098749 7312622.12513465 7497629.61798029 7804846.56861069 9126711.8802371 7704231.30853507 6511553.9688437 6505858.19206218 41447400.2658705 32468307.2962009 4889543.06895032 4915239.2248743 8333016.64618683 8505923.4420905 10134924.3433687 10338995.6779084 13013734.1077984 16607900.2603675 13688789.7304361 15509384.5171649 4584797.97176403 5503261.37901936 10957572.4319248 13414508.3865143
KQH 710036.181268778 890589.680791755 933243.922765811 946266.946636072 953973.738182477 960994.240076998 1062690.3096342 1136142.84877106 888880.154044342 896991.443883242 903980.276444236 1103379.77586624 1033664.32009418 985682.220183853 1000296.67305709 909296.876072252 968030.450854293 976710.33800729 39483121.399396 37333442.6480877 6573113.67558373 3970282.47928278 1102497.68866133 1130958.10142605
Diacetoxyscirpenol 23791740.9150876 27630329.6776358 25890575.7546522 34007060.0764752 31682902.8581657 3244375.99240679 7468580.40258901 9250965.02970436 4920633.79658666 21060591.0215896 7674916.14659361 14757850.1899008 21471223.6399767 35741119.3171322 37816098.220579 29464647.5665005 48186460.7112429 38179383.6402496 12511831.8374594 15296398.1902312 21448963.434012 18847098.4316316 40914250.6106623 37463737.0708843
p-Mentha-1,3,8-triene 24033689.0088516 29081913.6832931 30265323.9486906 29381506.3631992 32239530.4019024 32865199.5819031 21291585.0813903 19941592.9984554 40947979.3524202 36358855.1958542 10173470.6736237 13715864.7704054 23063458.131756 30666846.2114026 26004015.2857073 29976490.6307814 26410984.2699483 33886668.9932287 30486933.4098464 33655857.5725956 20588801.8103093 21435271.483694 27823952.2383944 29944579.5615976
Thromboxane B1 21566498.3803387 23671956.9195651 19233574.7575283 24195089.437295 25209487.9902904 18939219.7633253 28457079.6299131 27365002.1208568 40600429.6322704 30521225.7655966 17400188.5942731 23181638.792342 17926781.1874946 27989938.1595333 20744708.2595646 16192757.1818984 18899942.1561044 17053016.1433847 13719322.5020376 19023673.8462455 11842196.3503231 14013910.3645703 28876474.1008711 26971736.5986357
Nicotinamide N-oxide 5070903.23766824 6643483.62015238 5478043.52524866 5763353.20912491 7290993.83498501 5634919.08258996 7555530.57002613 6266111.91362116 5852288.04283472 6922995.11141551 8078059.28318498 9409653.21163338 9131273.21122606 9950671.17724966 10011883.284546 9336353.68201939 8960257.11000387 9003608.29154931 18992275.4659254 38569761.9902872 10745176.0707331 11449181.0533384 10096470.7171301 10643816.1953936
Methyldopa 11219616.6670441 13180802.4349464 13854819.9194498 14940821.3988887 16648689.9179651 15546484.4853626 17310481.3795485 18054648.1549452 24070193.0015685 27472653.0551901 22130399.8118882 27072864.3310469 14715833.7073398 13663890.2203057 17467617.2906426 15675267.5826401 19614688.8371939 22167089.9708516 9586803.35295755 11964579.9726719 4320176.92413319 12392413.5638942 49418287.1520276 41880545.530531
2-[3-methyl-2-(methylimino)-4-oxo-1,3-thiazolan-5-yl]acetic acid 11309177.0855465 13776899.5177897 26209065.5193465 14802605.7595135 16227709.0466246 14843773.5947701 15006143.3776013 10118511.9103312 10381982.4518887 10797321.3472683 18956476.6758224 15185887.7453726 14922227.8270307 10093810.1862796 26786452.1646191 27889092.2102827 9298765.68011135 9248331.7048622 15902694.9394962 15576737.1692286 39098214.5138383 25415988.3649772 12000391.9101412 12213706.1508907
PC (20:4/20:4) 24809722.0733334 16537888.0878323 20841144.4668284 40498773.0381318 41555375.2170015 22782194.2736322 32566174.2161393 26615807.7678863 26801431.3569485 12156155.5427102 21292761.9466714 20056484.7180936 21508374.9580122 23038916.3382135 9422906.82313032 13516435.2486264 19942855.5946045 44416473.6237562 29573537.053517 28979635.5582821 18221467.8518791 7984279.22920146 16952783.6161614 6892114.88808791
D-Tagatose 6817509.73925762 9053698.45367696 9622702.78140575 10692981.8450197 12696507.3758089 12508429.0946583 18560897.8093692 17310770.1941921 10722853.4490901 8008585.79744339 13663543.035134 9219305.81153352 8569282.06449405 7494331.51921802 7052738.73485333 6728147.42407061 7557034.84422213 11540699.4885773 5942521.07290857 5822401.62012857 7051188.18466466 9746604.46778354 7172304.3325119 7210843.21735238
Temazepam 27436267.5677659 29440038.9021618 33362051.6848095 34300890.4622963 38113591.577664 34632378.9530857 16640634.7166353 18030229.8972914 2934045.81561897 2789173.84941457 26297598.489889 27293191.9418767 7828068.57732051 7611734.78247755 6074007.61804806 5357294.47990277 11951478.3447538 11661845.5926346 37063829.4260577 36911657.9531151 6836462.60008723 8789681.6956252 17911789.4239355 16919440.9400904
Neoandrographolide 2935831.12240818 3643665.60755223 4775549.9944885 3730157.9102865 3923849.52325277 4398430.42068379 966009.723600513 1417476.7662009 3900551.56414081 4487641.85173149 1675519.29468477 1884558.97995261 4559879.3986619 3838214.60729617 2582099.06773987 2364799.8702994 2997094.33781439 4722262.87187793 36851583.8829291 35580542.8802216 9492347.86468071 7669140.79462575 6045213.77441272 6287825.24648031
Hydrocortisone acetate 1006245.55551892 1817048.11166083 1521810.9935659 2019459.49561733 1206880.87633128 1920407.68230896 792018.550829116 750451.902769142 1457394.55802918 1558545.19644398 1620848.1579238 2048541.35790537 9617255.40401229 8876258.30990965 45057086.7776069 43321578.4277609 5597449.33290907 5192712.49785248 1454336.43056205 1294020.28209485 21751130.8169337 25376120.6026157 1480478.95794033 1450830.76938186
Artemisinin 16478772.0275767 19565501.8466532 21337174.4388195 23651944.4881067 5683243.09405821 17796944.0020484 10346038.5463727 11064468.6941663 38324555.3597088 40536031.389481 15172988.0842846 19082924.0456622 19877454.4895937 22961502.395002 34800482.2350878 28185507.7454441 13299687.054404 12098295.7922126 6791446.60554662 7926263.08147165 9758289.90926377 11410610.8865767 5219335.46921398 2357113.2293338
5-amino-6-fluoro[1,2,3]triazolo[1,5-a]quinazoline-3-carbonitrile 7806251.73919559 2741281.196 11904480.6196368 13315760.1482155 10685273.9468597 8689005.54628127 3287550.20292877 5600491.63931556 35553414.1262958 40160949.046271 3411195.18398611 5627743.38455934 11527744.89 14498339.3372065 9838703.12116483 8863741.7876471 22479316.0472969 23734900.4670251 14505756.8046688 15980204.5689029 9886730.32372484 8350755.96725075 20253594.8144792 16781215.0586631
Luotonin A 7118538.8277791 9053681.68664795 8122111.91893672 5718847.42665398 8413357.87854908 8164611.86086909 5921700.18708783 6945386.53275409 12470745.7505945 13238040.2023046 6592327.085 6374162.90484778 16160832.6471558 15565897.2718442 17987285.4404853 16104882.5566399 13165185.4638183 13836938.3366027 16710510.809225 14821799.2059684 27384102.0983794 37456181.5119614 16581108.209669 18821179.4204838
Senecionine 13096575.526916 30323375.7301573 29486919.6002741 18302795.2209416 19584192.8502767 29068023.1536986 19288725.333865 17937838.6516241 15517650.2817357 19616662.6768588 22793397.0361317 14182134.6205822 15373367.5014571 21103241.6599642 19233955.237714 16066717.3752822 40032913.6481624 33014432.3614868 20459025.8904531 14759658.7906471 30212947.9231656 36336765.1797849 17044186.6795642 27596889.4308548
Epinephrine 21791414.9479336 27772578.679346 30029071.8403982 28336504.0013352 33032120.6213793 28613771.6656053 20712242.4033612 23195962.6564931 10828432.6885721 38039906.2167621 23358119.9166068 19314210.3491088 31461210.8827234 30478868.910356 28136858.7416056 26264897.5657026 26617953.5497503 22678066.7630933 19411227.0071189 22207028.5958517 17183346.6510086 22071663.0656448 42098290.1387386 33900883.5178774
Cer-NDS (d20:0/16:0) 18441449.5670086 20928034.613148 22922420.851968 19676764.4561151 23222499.8876378 21578633.0539214 25620920.2722192 26885053.8510612 25841366.7981566 24989481.7404993 17748833.4066152 21125320.9165984 26471578.4849153 23581721.0303982 35242276.577943 35569856.2251093 22540831.3463127 20417331.4292104 19307589.9867107 18689729.7683907 35059594.0994741 32844754.0594268 42272277.7995894 36273105.5034576
Roquefortine C 16476348.0517964 17950467.3966427 21376295.9231484 21234998.6905634 20649883.4103624 20730283.1120447 11489700.3275639 7223169.90852463 35417000.1719739 32990895.78 16350194.9451344 12724480.0157015 8876003.34543177 12301472.3921652 32863299.9202609 27318228.6533729 39570595.1327345 30282288.704227 9384089.37489083 11210044.6598481 11406425.6170191 11789046.7135549 7161684.27241057 8266012.47204231
2-Phenylacetamide 4507593.2735926 4039985.60391074 5690576.36223538 5611443.46008029 6653665.59069944 5579070.69487111 7189489.86989934 6955100.42688187 5164215.66498769 5815738.30047002 8018382.34039747 7198140.57621285 10495762.2316896 8000337.80431698 12224603.3976215 12586584.3775738 8757988.77795331 10082423.329327 33777963.0220658 14827611.1176333 26038093.6046648 16735319.104155 15049577.7433183 18274661.98
MAG (18:3) 2128133.94528369 1257313.35839067 1447544.58427795 1695823.72862014 1801511.75565559 1504077.57698678 1716023.71804475 1662530.50567879 1419654.72594795 1476684.92295953 1420074.0232068 1445014.40172407 1151320.77581761 1616693.60155391 38887396.5795083 38878111.4310825 1192598.01266748 1167438.71955907 13537525.1390886 15888724.9819661 1660107.16016001 1477473.09675349 1232721.58796149 1208524.59921028
1,7-bis(4-hydroxyphenyl)heptan-3-one 740985.485623552 695104.881447348 858730.876645312 980203.532682305 816471.156612637 929298.524244169 586845.277323221 551243.295378478 545233.529160919 615693.266817576 1115517.85667519 1240323.95900662 6145646.63058969 3964586.79631558 17447792.3432299 11394419.8786264 3042330.94782214 2440342.10105907 32168545.3999113 21405509.8738807 9449753.45704719 9996897.57092397 8943940.57546009 6556759.70506061
4-(4-chlorophenoxy)-3,5-dimethyl-1H-pyrazole 4338188.76332978 6217914.7116863 6459820.59182379 7175082.61879615 8201399.67234053 6916699.03391534 6257890.13996049 6109385.69554211 5194143.42952394 5416345.27608674 3131169.75703089 3318070.28158101 3919594.24739378 2583863.1821181 4873826.63193742 5094249.73803705 2759214.78268831 2680242.21922681 3014750.28836563 2950191.10764517 2792181.245 3083433.39845968 3836687.83442263 3778630.46921278
PC (22:6e/13:0) 13301303.211882 12096898.8111881 14027015.0624488 9301726.45266101 8695198.60001729 10395833.7834885 10088163.4236143 11196132.5983101 7579940.65895294 7100866.24588897 14755176.0211756 16377351.2784073 12725041.0727066 8751520.71105647 1314590.04721029 15644274.0895107 17749523.26 10616761.8918046 13920505.4350774 22500171.8761097 33021462.4377761 8821645.50949082 6000900.0425628 25866542.7621882
2-[(3S)-1-(3,4-Difluorobenzyl)-3-pyrrolidinyl]-1,3-benzoxazole 6393579.75736302 9070121.05214818 9612007.5298033 10045312.1544768 10030615.8882999 9125381.9740725 9814101.28361331 9526826.07677337 21432775.7901887 29727625.1339391 22076708.232395 22881540.6401227 11536119.244982 10710861.3958004 10632628.2576923 9758455.03942555 20442550.3960975 22274597.9470212 8194552.91937677 7454170.13531078 8525412.18414337 8314403.15560107 41273439.6310643 36960689.4941562
3-Succinoylpyridine 9347136.01274665 12667775.0069564 12437789.2446877 11871593.9273453 15767105.6197231 13765498.5899351 19430501.402622 18254528.5510231 26514913.8930843 29314284.9569434 27874655.6894092 29792042.6606784 12804438.251154 13662719.078904 12393495.4845024 11501764.7670386 21878603.7407726 23285294.2479078 9357612.09086932 8460086.37079738 13450183.0742376 13166789.2349291 40781537.2524767 36194043.3367643
6-Methylnicotinamide 1603591.00011477 2314711.17864861 1714043.45063952 2132940.53274557 2776303.37333163 2715329.24091805 1180261.89552448 1780253.20113881 854814.542155117 786299.928681549 1098086.50522013 1201741.88007044 15370810.5641858 13692122.8378568 8366444.93640062 11400779.8015509 5118424.66573604 3064839.53080269 28111091.04 31554833.9259729 18631569.2123021 20695929.7967864 27930038.3617577 26590685.0619895
ACar 12:2 2412411.8154427 2758439.43938108 2954219.9151249 2893774.00510825 3165379.7385367 3425619.88456152 2463877.17181326 2745921.83399779 2964843.48252401 2964324.23911441 5174201.19413316 5443825.30537731 5786929.57410611 5907542.47087573 6849693.36892267 1899466.02527568 1971781.16517912 1873017.85239142 28918741.7752136 31510789.0930683 12718095.8584699 11942492.8945565 8187039.51002699 3782993.53481015
3,6-diphenyl-1,2-dihydro-1,2,4,5-tetraazine 508523.108992446 554113.336169635 754200.297122865 337110.776175159 774377.786873671 377146.738969973 9118761.16805486 9050496.08377369 16871769.705882 34580949.8974938 3017212.08759339 3569051.38608981 3143897.67213953 2856715.60893489 3467402.43844165 3470491.47292497 9108652.43864674 9729700.58980882 2196846.80195017 2457788.02367229 5287803.84928125 5453776.30098719 8414079.87787979 9026575.92803766
L-lysine 6795127.13387617 7587537.48386983 8329231.21386611 9346166.89284713 9363916.10820509 10430297.5233604 11069602.034221 12355022.8740588 16186046.0756381 13831322.6889064 13507665.3283501 16548626.5453574 25727523.7062414 21254179.3340035 17288692.9767943 16253181.0428757 20678838.6067367 16340405.2908393 13842456.9935535 14936631.5116417 32112367.5082988 32031721.0163772 23364565.6462218 26259771.7016493
3-Hydroxylidocaine 8082456.58660595 9729024.80377096 8880042.30255189 7481307.86019183 8418374.36667317 7706939.33208366 12394921.95 9950556.46747535 6073775.35273643 6893484.42577981 11988345.679594 6534803.32775068 31753223.2114741 35023040.3764951 28109095.7485838 30834042.5289888 15707426.5654504 15512354.979819 9421666.22156415 9008568.92438406 10336052.1967171 6878769.77999723 13927300.824059 14257631.587486
3-hydroxy-2-octylpentanedioic acid 9533227.89315936 17102945.8406322 15806382.1152432 11667702.5286916 19194697.3839524 11930737.0331042 12078983.6371083 13130410.2883386 32426514.9928675 27142946.3008381 11537706.5777276 11569127.051431 22043042.8270361 24442575.3934663 29809972.0739328 36297034.0031937 10031973.721447 13029709.0409936 16024970.9431063 12750915.7552462 22039998.8581165 19112325.6238447 12029331.4665464 7629193.78623107
PE (16:2e/22:3) 24401656.945502 18893672.9131318 27882963.0472691 16484271.6898929 18348425.2133629 13861757.3865284 13713140.8567162 21013680.3008332 11770497.6612568 11909816.673208 9322379.0323885 30482793.1629904 27247425.6966949 12720391.4036955 7490250.82626522 7784890.43727258 9619501.80461593 18779882.7589726 12461669.7628957 11317895.2790745 28445510.3083063 32450942.5331972 6207959.03193813 3934801.14865424
1,3-Dimethyluric acid 15884708.2332567 22348158.5434867 18031595.0822667 21418175.4433614 25476060.1818266 21412248.8839122 31758229.6665008 25524586.9305777 9380520.08171817 5183996.63295389 19105257.3158891 22855181.5374157 20363796.46 19038342.7219612 38787930.46 34369561.6769402 10021283.4162919 10742443.3117323 16195227.5519114 10884539.973933 19499831.3373241 17930901.7203858 15583664.1602732 18122825.1670879
L-(+)-Citrulline 8222871.72471672 8908957.07919727 7822453.2465843 10329586.7815221 8924628.08061401 11405200.4709718 21259480.4084121 26813104.8792091 15564466.3862227 19941059.5584446 18523291.8011679 21056347.0966975 32886186.7175364 32600611.5187253 32397397.3917364 36103610.2060293 19529108.4612404 17829861.9764633 23412482.8677991 24172997.3250412 12913112.262311 11993801.5165821 28556110.1028935 29235488.5820188
(+/-)11(12)-DiHET 9176969.58058578 15548616.2678593 19813760.5622283 14066185.4772975 21348741.1061475 19041293.6318941 16017960.4480416 19543254.5044773 23100473.9751583 26831688.0381818 14237627.6737817 16348754.920883 26302509.1309158 22923660.5498191 19535724.2299072 23474113.6162986 21078269.2055423 23823024.8373751 25603676.2343813 14899047.5151496 19784597.3051523 18840275.0565645 37504066.5085081 36271389.8796974
2-[(2-chlorobenzyl)sulfanyl]-4,6-dimethylnicotinonitrile 1996368.86782308 26737624.6811806 19211045.6326662 27144539.7958104 22676206.9455671 27588264.4339767 20025815.3854511 38706711.9307693 15566956.3274643 28810412.6613694 20508465.6297087 5824632.52925299 17988245.3202429 8524289.17806196 17002079.1391625 21998122.064867 13050669.6439725 11736183.8350929 4734969.04198236 1224910.72839511 1813421.37840427 1773084.22991042 13611330.2586454 22387498.5238563
Estrone 17900587.6163931 16912437.7621567 16329115.1068536 12411142.3618332 18078285.890557 18713548.83 8122068.20118473 7940318.01559279 31170865.5922571 24313694.031089 13120487.0954509 14713149.9059862 12790222.1296564 11831855.7041228 25856521.2977324 25712112.9034325 13751356.0019715 13150441.3131562 6632263.38126458 6279619.76747771 5850365.28990758 5780059.92646473 4764201.98172225 4228330.63847793
Paracetamol 18059780.1778002 21338255.7455735 16983538.1357182 12244115.0637746 22583942.8471974 18021904.9692027 26962944.3222843 12939964.731571 30457384.351763 27428099.4585628 15001338.1503782 36096745.205822 22023601.4179759 17719138.8235926 18479981.0382439 20552633.8669665 28142185.9410948 26643093.8223615 11557222.9529276 12900430.0072099 11638581.5588871 12915988.763298 29210779.6702263 29542190.0270824
Estriol 3274308.82332971 3082995.80300722 2896869.946 4005729.08633963 2168942.24002473 3321254.65691845 4955721.50970908 3641437.65375483 5084739.59681949 4917829.65034195 3108061.62765313 3191152.23071626 2234153.89539985 2373155.7402983 8648269.14001301 7695762.76313161 5929998.73998224 2313000.21797112 29008830.5088896 29123762.0834153 8415812.40030187 8148251.33096925 2734563.24619247 2931103.15673345
Desoxycortone 1432544.50500281 14100791.1944767 1463840.4037136 14022355.3756163 2234805.41436415 1656962.20758918 20845344.7651287 22197339.3222271 17158205.8387072 19393898.9884842 15124265.4372439 1663504.69019009 2654398.8122558 18792359.5102869 16431459.2126355 2062420.49981667 2104398.89763337 1109491.35543421 24142691.3428822 7749250.38798708 1029048.77495149 14975947.6772502 36932983.3954653 34436740.2630231
Aflatoxin G2 4951933.7243827 6641895.89860657 1133549.2594306 1617041.48584538 1684291.21662768 1606550.39872813 1423639.76999344 1283941.35748496 2583404.69341629 1767360.21133036 923070.368447293 39363597.2874744 2448866.05447531 2279886.9004831 2341772.48339204 1899183.19942695 2320257.31033422 1743737.37060481 2823830.99575186 2444421.84367149 1271488.48148818 1566860.92680476 2081501.8272131 2718672.47078809
2-[(carboxymethyl)(methyl)amino]-5-methoxybenzoic acid 9738139.11507987 17037390.5850142 16091555.3742195 13031766.1477158 13536027.2344108 14209942.4536734 15491450.4610399 20150545.1907664 25157739.7955279 28247736.3560218 28788532.2551255 17264163.9373532 15193306.1169255 16142782.2123452 10953285.6951559 14053511.4200679 15357366.7872507 18286500.3026094 8961823.19064492 6781761.85340958 8482990.2353727 9481081.7783901 37279876.9310971 33258772.1
4,4'-dimethoxy[1,1'-biphenyl]-2-carbonitrile 7685877.16106905 8889809.7318295 10016733.3790382 3937562.12080671 10946027.6187496 9192051.78892009 19153627.8151896 16181445.5215928 8651767.52155186 8137622.63841972 17437711.5264798 18447961.5922799 16609803.3262004 17135173.1131034 10622467.3390238 10729417.4200522 4965831.72513004 4414536.2876942 5333310.02519648 4845789.39574992 12889885.206625 30079725.3270432 17192073.9481105 14538111.619821
N-(9-oxodecyl)acetamide 18362178.8730312 14218542.0796356 15634503.8230571 18844904.4408799 23122494.0470887 32568972.8662469 15294905.7497805 16394239.6151609 13763819.6113699 14543717.3194502 11489109.3286163 12299049.4450393 21329693.2908059 20729953.8946126 22382812.0331575 17146728.3808478 15450190.3188226 13122482.1643969 18419586.4271822 15916918.5249518 21163673.4719043 13561139.7095683 14395680.3931921 11157861.436852
Testosterone acetate 9217670.45638342 13370794.6861196 10260362.0119209 13316172.983178 11330465.3425907 12345252.3568081 20332703.4818975 21418696.4615419 15752333.9263899 16962833.136044 14484921.038712 19449997.6252016 15900477.5868312 18117240.1436385 15369065.5192883 13635988.754967 17384859.0728918 15746330.3231974 22811765.0411837 20358993.1191203 14151235.3014279 14499589.1199431 36393029.653228 33979452.5441796
5α-Tetrahydrocortisol 551566.112862257 326763.665726225 282447.772032412 286389.211121967 380881.601414698 497687.929701293 373102.469120479 343855.457847402 484905.893766575 271475.901076437 532293.044590816 520149.444709281 540254.073823013 422832.687199015 3944354.39127698 5169429.11113718 383218.278585433 323619.229878799 28375409.3440284 28391895.8225267 14381392.7021459 12096472.7644538 3957096.71497003 3271099.32331235
5'-S-Methyl-5'-thioadenosine 7308621.1888602 5448090.16148905 7784659.7924997 8511017.52139298 11242390.8126803 8415684.34480331 6520109.95025382 6419745.64671732 4966324.51853711 6293855.83035585 34276245.3572206 32761741.5635023 4936526.26467861 4756308.54745849 7572024.74465958 6127354.3991996 5589332.27933183 5958627.9076398 3213964.79710006 3599644.62012466 4439917.12542082 4184089.45017088 8916516.35406496 5168046.65126719
Cyclocytidine 1153685.62923884 1206051.53160389 1629153.02965494 1264042.50325069 1817547.89799521 2366261.38753217 7764079.28687014 7957728.45923058 2254020.34034847 2907696.0333426 3307327.62307792 3214926.13850348 7780472.98801747 8317495.56700995 5484054.29731562 3461607.94772829 15493127.9749219 16014741.7880666 5318880.40858222 4310490.73015842 1970986.04691338 2686284.35951121 30473774.0531767 33331098.4796394
17-AAG 9659764.67001375 10491789.6153362 12179622.7256148 10428419.4857326 14742120.9805947 2980052.39287148 15007426.7891122 14167057.7995099 27200847.9001441 30988578.3665366 14418004.7730712 15611841.6826678 22168171.9681053 16089315.2377307 15671366.7762193 11709791.7581964 16976770.6873203 12289819.6314822 3052256.88360896 3288869.00264988 523337.608883648 552567.667893328 8008421.22035808 7865701.3325458
EKK 295868.454865437 218425.101529428 334785.684229102 464131.021450569 284070.831586919 341462.364696129 208457.727616753 188887.486152394 372383.657840785 392693.034036852 395371.331085821 296364.629973443 1613012.43437385 1685794.24486039 305257.729932939 288781.509570799 277385.669847915 212355.137541268 27776929.5693062 25378645.9124206 3688613.37295889 6491818.51555438 782145.679105809 763323.049389172
PC (14:0e/16:2) 19872666.3417026 13016878.4913839 16195050.5861369 18653878.4164733 15002528.57 23184591.1658604 33269903.3287625 28557641.0049572 14725057.2872703 1722696.57843598 11468305.5621276 13876014.0942928 31163909.3085879 27044342.3573333 6729376.30040259 9675745.66936109 11755996.3298866 23085004.1576263 24748445.9290456 4102249.92724764 7367438.36232119 8455517.33402609 10987779.3457877 9726533.70973868
2-[(3S)-1-(2-Methylbenzyl)-3-pyrrolidinyl]-1H-imidazo[4,5-b]pyridine 4398417.85329367 7450731.18627813 5907767.23453463 7506987.97892482 7885456.07673687 7953108.62674903 8364218.23548159 6218701.19883426 9139019.0533193 10178194.981755 7466218.02377665 8834167.01456915 10469254.0814769 9548173.53990373 9764068.74605558 8314858.37996446 12749194.9266153 12816393.7785202 27517657.5282852 25723628.7761334 21923901.1460859 22295836.4637098 8901354.00570326 8080763.68998855
Racecadotril 12237859.6338134 16145880.2174693 15843483.5946731 16940451.5111096 16723883.7328125 15486392.4286722 34450355.6708324 26878380.2118529 10348256.9077551 12784090.1380168 7761372.85546795 7922534.39311261 11586640.2508968 13909562.9929639 10834783.3007352 11334892.5423662 7786519.23600745 4401307.34855601 623117.7904 603654.110282288 858885.86476156 960490.115657824 1166057.32267457 835164.327716788
(S)-AL 8810 12127707.097924 13329949.4196071 9553203.0345705 9323346.83107602 12691686.3773326 10060825.0905501 6504236.18667505 11207622.1435094 27270138.7123923 20797222.9230859 12147700.1402876 10656091.6608218 8608310.46541287 9539272.91438045 10067585.1660486 14402512.512573 19740711.5306268 16361748.0644191 5429473.99536129 5004626.21945373 4480908.11627876 445674.896938393 9637102.44745853 10751021.2873753
Thromoboxane B1 1682265.4440478 2337999.69889737 2487630.29274279 2129394.19307707 2284607.97588874 2683557.06224158 3631206.77248051 3524443.75794722 2339472.31145747 2789341.37923514 1309258.12983854 3278694.50293185 2161603.11400519 1286374.85909068 7377332.64460706 6011706.92559375 5129282.72597974 7562929.82457746 25734302.5481272 26266208.0149218 25947137.0160398 21862884.6798548 17517133.5152862 17242498.5284969
Benzoylecgonine 8419587.58656309 7683149.55802587 8829968.03480402 9080310.88042214 10143825.1503106 8995413.18835315 11230524.2610474 6649062.40729907 27030843.5665563 19647838.8988338 7812153.47228011 7567188.46075802 11574389.204494 12389024.1667143 19926626.4401828 22356503.5717217 16007577.7473342 12056290.3008746 5938129.11973985 6539731.09897171 4543549.36482002 5852981.81321192 4469114.59553661 4223686.84273285
tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 18591443.4903413 19957923.7108216 20256063.7891977 20322914.0270804 23829844.5541467 22641859.8137632 17155267.7668308 17176084.3699313 24234441.5948937 24173803.2221869 13191845.4626491 13788427.3229524 21727246.2355363 22692189.9728697 18197846.4756848 7138973.11079459 24416110.6078812 21735196.0051324 9618916.9617449 8895314.22835266 21477438.9419206 26786219.9951793 25488888.5958088 25332055.3429795
Citicoline 3894219.35291563 5066200.39580011 6987225.61280521 6630826.73114744 31295933.1325416 4955269.36654263 4604425.69377688 13649442.0540717 2769246.39259458 4164065.6988815 11384305.7900615 5252283.54767785 4196291.06084623 3513529.51461676 3925427.21212699 5124106.2809817 2977262.52807224 3220689.95677241 1728866.33236863 1827446.51004787 1946326.15992983 2389649.78648331 5535666.83500876 3353434.59314399
LPC 9:0 3434671.33257616 4675051.78357288 4208684.78108613 4371512.99424997 4582353.2459339 4718028.24098765 3418443.47583743 4534171.30476253 3680472.81819685 3529377.26389136 2466212.29572595 2651039.52427863 3598845.73769461 3395669.26636473 3855000.83013369 4021188.4975059 3165579.28169651 3616737.52006938 2560528.02410471 2850500.89843118 26057653.7026457 25583481.0408012 3893284.1802225 2381568.68582723
1-benzyl-3-butyl-4-hydroxy-6-phenylpyridin-2(1H)-one 3090560.39353526 4429019.34654224 1280838.54478166 1592211.82485399 2836066.10024174 1351883.46887566 1556021.98130138 1147290.10783598 1352523.64813653 1368028.07231626 4267487.33964847 5301060.06889016 12605928.783462 13526710.8847977 6269472.99703663 2141072.75446021 2773897.57754487 7026434.14598956 8941858.21269015 10353762.2665438 6188844.73519625 2036162.92218102 15528293.4624881 29882641.610943
5-(hydroxymethyl)-4-methoxy-2,5-dihydrofuran-2-one 14670974.1337354 19086392.8761216 16740902.4142437 15829896.9702195 14757978.1710779 14619504.0497657 14481609.5540365 12343142.7150662 10402189.1518472 11009881.7436951 23282718.8869703 19490152.0249473 19054883.0126681 12862256.2484352 20851796.201864 22173118.1091858 18915789.418063 19219254.2003938 23816380.2969111 3809869.6626993 23792129.3063778 26139235.9301432 20601842.1478523 17983654.9928694
Celastrol 2699227.12606088 3658644.13802775 3968813.85692999 3641344.54377085 3558242.4977485 3166773.61009467 3687918.90050479 4040206.08634245 2399511.31745572 1208921.72648683 4366915.19380466 5670918.13422031 5326106.15955001 5308428.43161928 4885170.29570078 6128826.15406883 3869951.1714427 4069871.5694803 3573522.97236097 4063260.32734493 25764147.4314521 23338030.9029144 1204110.52511835 1016615.48678686
Cefapirin 10638214.4910324 10825759.5480935 11416304.5647057 11213486.4937477 15466225.575376 12846910.9661458 31274516.6023846 29954682.8142833 16877636.9524949 16024624.6805064 18073076.9344129 16199182.352804 8037154.38013219 7140659.75291532 13317848.911495 11328527.8691948 9913448.43084852 8579243.29622571 1333495.52023743 1756711.91086614 2010941.98487889 2269830.43681719 15132988.6461186 13383148.663973
U-47700-d6 8027931.59308349 9909153.4020496 10396198.2496743 10055516.2802389 11484461.6808899 11175896.5117802 15627531.0873764 17081775.0800222 16604600.1921912 16995958.8504054 16941005.2899346 18165644.1802482 25620960.9488135 15996646.8856813 12995827.0962918 13931313.9200659 20072808.8531471 19527833.1697641 24877252.5401745 23210996.2267123 21755826.1463997 25151943.4077571 12481904.3238351 18760511.7941406
Validamycin A 6939611.49781132 6985550.50404415 11115757.6065859 7368098.87191483 9286405.00218187 9964649.10272526 12147492.9445836 11226760.3172225 14959805.5302979 13736785.7164598 30299578.046599 30605893.8843036 6628171.57174725 7024774.41909968 7522063.38085702 7903819.027 8653309.70631977 9494858.8089534 3438979.77041745 3871154.70285039 4623044.07985563 5195074.18148773 18594100.7524015 17856663.4078916
HKK 3535488.23172557 3995536.8716519 4244121.42716675 4044320.5063683 4852389.28172104 4392428.24760791 2143840.94060121 3253664.0023746 2535779.01484209 2670889.67201116 2752976.64131055 2164780.04365639 1588006.24232081 1874815.6853002 5642098.68430362 8680783.65681184 1826153.79770164 2010059.34956081 19757607.4257066 25079879.2400992 11572317.6719267 10473527.9194326 9304378.58993377 9438534.97152213
Lysopc 18:1 14393037.2540039 12937724.9841126 12893082.0491544 13177763.9655675 10669265.9366425 11961697.3215283 9533305.90452857 6887833.36234523 18347937.2053705 27437694.862187 5233563.00782527 16907994.1084924 5329375.49655248 4460922.00855762 6134766.7409334 3899650.56448745 5687745.03473631 4297492.13332013 6408714.13494968 8438662.89543978 5931060.56188522 5314188.22101692 5576526.09660141 4806289.08236114
PC (18:1e/16:1) 7205894.45239693 6967813.60593543 7628434.265 6447106.10772409 8515109.2149589 8625028.43723417 9477932.3931576 8892654.26375604 7007049.10516311 11038696.1774478 8552080.30796575 14284301.6733341 12830985.6456321 20452010.7577103 13280882.701523 11717135.1915958 23435171.5570341 28908413.1985072 21435708.1682042 14254974.436897 20272399.5572701 25179815.1769627 7992188.55827724 4311870.62755765
3,4-dihydro-2H,6H-[1,3]thiazino[2,3-b]quinazolin-6-one 3192248.37604441 3604214.52554667 4336273.78111189 3176554.1827644 3415451.24746599 2831942.8854912 2370179.21404345 2750189.5551043 2261770.16701116 2363589.44619931 1363450.34036194 1590309.8928113 1486803.41884181 1191591.97490186 1202355.04580844 1423684.92372586 1025705.32201951 901860.782617501 933288.639767594 1002546.00547637 801096.198313391 893992.050106647 1384581.51424642 1155285.70650339
Pyridoxine 14555637.5053298 12338083.1153231 11575121.9918934 15690746.965936 14474549.0855576 14081122.6525314 13840546.5334302 15433926.703413 10176240.410439 14095936.7178079 25093828.9325906 25344102.6522906 21147210.1385417 24341790.4720656 25617982.2364196 24012998.8432927 22660267.8354073 18675661.1650359 24338653.9991225 22695064.1879086 21855934.4258025 19294307.3627343 17951307.1039749 15499742.6602069
16α-Hydroxydehydroepiandrosterone 474419.272891094 654749.028327297 636715.022443982 421895.002249901 400350.00161507 418429.796372812 739217.49927896 645535.726419229 406856.406599764 416677.63742207 818237.298263189 700851.864974903 725836.750307784 459985.692694612 2836507.02255758 1496000.05221971 572913.300506016 378419.178089924 23280429.8099538 24558043.8848081 9055167.40055024 7424164.99586241 2792074.26327974 2861759.22797707
HET0016 4910790.82742133 6354327.97972472 3132411.42487596 6822761.17508913 5164094.74794246 6232359.53905661 3854280.31631658 4942838.64495223 3484978.8155996 3412365.5112856 6380923.99589368 7028150.29256584 13982171.9305716 19553330.9078891 13317468.4961884 9804144.61279622 10658994.7769747 9509106.91933889 23965920.705791 22922173.9239188 4558873.09294997 9509867.19661114 21591871.596228 11235115.3324699
Androsterone 5807286.44346697 8850537.44030734 4298033.28577923 9117559.40558329 8376335.29437552 8175095.11833617 6994321.3229431 8011186.36470006 21767305.9636651 26415603.2861521 3090682.08332034 4534986.9977137 9483451.0923717 8455311.44364447 6341347.62110711 6109325.88466697 2696744.99478357 2350841.96265915 3580495.60840491 4334010.17116903 1998199.27054633 2221787.1374098 5800138.49208119 4715898.65096051
1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one 14509106.7216751 16267926.2462254 16048971.8664083 18054770.0163222 20416460.4732227 17749180.4964818 24813903.5185341 24594369.8425585 17386094.1866065 18018537.1441127 8718779.63933308 12442533.5079644 17234742.9856201 16974437.4577186 30050826.7059396 27830922.9977257 13095780.6847313 11352693.864593 11513691.0483543 12466073.1483405 15731836.8566286 18193011.9407643 27824723.4689091 27083017.860911
Diosgenin 2820279.17319442 3460489.89815058 3029085.91736308 3214779.51373807 3588813.75794573 3824499.70242889 1058137.54259878 1164081.21644165 24068024.4983282 26269046.3706586 3818288.32257915 4013013.2615556 714738.981424412 630091.252607419 586876.812918689 534359.415617729 594160.317403033 562003.321743797 567476.47046567 577288.406221724 2792798.48946927 2752266.89369339 822505.92660787 860535.106847213
Laudanosine 20137735.0415683 22975618.1950534 23800866.373139 25042219.4523146 26330733.3576671 26756147.5441677 7885418.45995095 9342216.07325228 10671385.5530877 11056631.0846377 5238113.6209303 4811250.47488062 14282821.8955425 13575951.8165605 5420612.9718251 5349733.80946163 4085797.55145599 4987217.06246341 4519036.69867855 3971758.14114636 1006633.35926621 1352108.7646867 7163227.13213751 7041769.23836805
N1-(2-cyanoethyl)-N1-cyclohexyl-4-bromobenzene-1-sulfonamide 16698085.6411907 13942245.99 14244976.4113464 15001498.1285904 17181720.377872 18356096.6084949 29552940.3173987 29510947.0358412 5672311.14696954 4368913.39774476 7083638.59700453 13170906.1430582 6982304.12407784 12885476.5433923 13834336.4507372 8979823.92368357 6194114.76274842 3911550.31273149 10599216.3563015 11069204.4218313 4958722.72926201 3945451.08462844 12154689.3072066 4396850.13101731
Lysops 22:5 8059120.96471635 5290777.68266827 8617494.09613515 6740927.59681136 5399158.64639894 8433702.32164317 9754075.87350808 3149530.3189033 2486686.89664659 3555359.88227955 8707950.03535402 4881419.94789581 4194046.79152192 3928272.97684838 4858309.37100303 2121063.95275094 1994084.82615507 1815603.63114971 3195491.96233909 21030295.9438773 24228277.051463 8480284.86451223 12803018.3203962 4279965.40845687
Glycerol-3-phosphate 2343665.49784542 2855754.93543724 3631029.96367598 1741789.434 3772148.45045592 3099079.89135668 3645847.04516918 3963984.60227864 2177415.59677215 2797969.39519329 3717278.8841229 4552211.19700331 3232488.29703141 3529617.97053276 5907163.97805681 4329805.06977929 3265347.12780794 2546562.22440539 23245116.2628306 22619358.8158326 3586737.81035639 4467935.74244672 2251282.35384751 2207690.31628659
PC (16:0/17:2) 16168530.8721446 21857844.1284352 19710811.7351028 21089492.6299736 24550306.7499318 20188092.4726046 28799326.649683 21827829.894149 20899260.2003998 22327996.1821644 21792218.311582 18802088.523026 22065071.3227364 14279775.9892156 23042798.8140819 14524569.3773196 16683195.1454311 17918179.7137963 13655475.3620286 13491136.5932725 13745575.4788699 23746188.589904 18140258.0732008 20101775.172465
Brucine 1833749.43735765 2079901.84565614 2357898.43940405 2325178.98105949 2674154.60598352 2238568.36582444 2248707.03938048 1966319.20600747 2170558.15551203 2951192.74308059 1877111.32955775 2510576.42484721 2680447.68409756 3949282.12504172 5309657.24558015 3626178.38310579 2704323.62469805 2047723.16469608 22853277.5112077 22070447.9709431 4658030.95218414 4926058.38821773 3523376.18318278 2159662.62167844
PC (16:0e/14:0) 6982012.99442923 6829706.40590984 7888758.24909729 8151992.90416089 7806549.10546055 7011896.15051194 7682264.05286866 7262374.15720694 7479115.24523446 6172651.39321577 10361531.5984029 27967459.5015558 7930326.01649245 7969503.34905322 7248063.88752212 4778360.61958476 4573492.33241504 6879687.79343167 3019246.95559177 23061431.3834021 11108310.0439237 3190288.11693991 2102252.35687115 3678010.2729461
4-(4-nitrophenylazo)aniline 9183348.62108322 3617313.21057291 12418398.494694 11591526.9701337 14199762.244238 12356986.4436742 11710590.7681565 11796728.585289 12041577.2533519 10466413.8858107 14514755.8228223 16807215.0671938 26717308.9482148 21865916.7002601 26550103.1207841 25068238.2620186 26554727.5463549 24913428.4309751 10803738.8138482 12048708.7495833 11504745.1627439 3801515.87612642 21495753.9377826 20960197.0685749
N-Acetyl-L-carnosine 2484624.0948234 1702631.13805702 1574487.5194166 1484866.25186594 1347327.35652469 907447.169307748 518352.560604858 795279.527952579 10735067.9208816 20207497.2344045 4416305.20425151 4306863.51046194 2852122.9531581 2343842.67463535 3219043.29134364 2722677.91916044 13560086.3478502 13171258.3507551 4539185.70488027 4098902.76935239 5552757.4775601 6205006.5489143 27751140.6746577 26653548.9259372
(±)5(6)-DiHET 12656057.7136279 8022491.15437395 11627808.5370976 11703188.879464 10719163.8432005 14692174.5692213 20595849.8610359 14536801.0204075 9215817.33627501 7605278.78325921 6330342.16249689 9081862.25651697 20372354.6867583 20004580.5092479 7000990.81062946 8496074.1371401 7934885.2745171 14232294.8659892 19233535.3072241 22561187.2407966 4927700.2132132 5959911.99140357 6633834.3132646 6129143.005
11β-Hydroxyandrosterone 2075288.9560933 3140262.51273473 3046025.05171698 2741312.76724432 3319603.32935715 3360616.18339368 4005800.6592611 3301347.51575784 3445060.31531325 3061313.77010103 3178049.57306216 3788305.75190744 5788647.3583596 5518818.44110165 4558215.22971056 4167561.89763737 5937233.98270294 5643922.83634585 22205624.1567452 19909737.2297295 5989772.39586557 5674906.35243312 4246332.36229098 4146443.65857268
N1-pyrazin-2-yl-4-chlorobenzamide 2366032.14758593 3321248.86588584 3013779.69428323 3803684.06761243 4107440.37023518 3518852.79888374 1455490.908 1244923.42601816 3777779.87075416 3115315.16245928 2060524.65414469 2239025.3669947 5705289.7522084 4469741.06301764 4696583.83373532 4262668.75327836 8951835.64020607 7315457.15026671 16939362.8846597 15677651.1395027 4278995.63705865 6206802.77035419 28240461.8661505 26401051.3310645
1,4-dihydroxyheptadec-16-en-2-yl acetate 1495106.52654495 1124302.8700016 879665.749898733 1010678.97216926 1061615.06602663 989722.340144274 3497339.17503322 784716.261678977 918357.562140353 1125862.73890833 692713.742720611 821679.633845127 1266280.08237444 1439946.65156923 963315.809486451 1183389.778 1143658.1422929 793090.975632116 22089388.4194299 7295336.76207464 1392883.94515586 1763263.51548511 1182260.86663566 1138367.37729598
Psilocybin 16095136.1111174 18536163.4444889 17369359.7767778 17940544.8654473 27164434.5239387 21495027.9200003 14648803.8630361 17005658.3529805 17913398.1883376 20499568.3152895 14959591.1000875 13903509.3093333 15781147.3656195 13456376.9469722 21138988.0624891 21875018.0857514 18826792.0050015 15293683.6260147 1212841.6604617 912376.694804859 1115504.29705833 1535402.24861409 5241192.49256554 5287132.64980447
Diisobutyl adipate 10792141.5611374 6409664.23062987 8333090.25902813 8747225.32066693 12972417.5438332 24964174.2967626 9337271.36755475 9608810.78500949 6561834.45026031 7908477.59005389 5995112.18572275 6578226.2438474 12569300.8010333 15203408.2069164 18122043.0375508 8941645.12311157 9369877.86208402 6797824.2455093 9331595.40938487 3203420.20146739 12816979.7351838 7444620.98643733 7815888.24767002 6045720.24722101
EMH 5288795.36839383 6266504.87440558 5556764.6562352 6258019.58435209 7068700.59200332 6408193.61198046 7114704.65784048 4267743.92784694 12273154.7733591 15970416.5585023 7723941.25537751 8023975.56916217 7296182.27681094 5333076.96756962 8585346.85166082 7647900.53920454 11492670.923895 10067689.4375784 21321499.7521552 21244456.2350007 8984724.93095217 9115082.87492787 14387125.1306164 15405099.8018552
PC (14:1/15:1) 209966.129602868 214901.911432961 244328.539707497 239567.682695458 296364.429756131 11274529.5138601 366234.295243119 398552.490533965 3151938.01078244 224890.424053674 313374.750060146 259895.240516246 1120295.01967385 3569190.36196156 203019.195363225 235106.861051141 15463606.8268566 25022404.8774528 177884.316519026 226633.5174 19759009.0959786 243695.491704273 274856.10447765 516434.245420676
3-[(2-phenyl-1H-imidazol-4-yl)methylene]-1,3-dihydro-2H-indol-2-one 5430429.31724856 7056441.45591414 6938484.63204448 6747408.31216335 7888480.39454178 8516885.12320071 6828093.80090336 7198702.29316633 21895092.358805 22294000.8226581 10921035.1172609 12030926.590821 8521369.17640168 9227048.56450669 8809960.55509088 8329749.96376607 18674173.4064803 15957266.9939849 3910454.92669459 5251230.63176615 7757473.08952302 6715790.80220587 27537396.8290649 23790903.3998812
17alpha-Hydroxyprogesterone 3290922.60261066 3465616.40034433 5154638.12871923 3326610.86508431 4826056.02276875 5652212.84827981 870804.03321886 887814.87982895 3661998.71243586 2746384.76616313 1496147.37876308 2005188.81153503 1474222.12641104 1070991.53360769 2536383.03309656 1586926.3884072 2026137.12992798 1705572.69918993 3557906.48814624 3209669.62191685 21838403.0037411 18752780.9483422 3745005.43528814 1181828.38556462
DAG (18:3/18:4) 10302348.2619414 5116438.28173359 7016796.29445491 8611142.65655332 4075264.58107479 13431595.0259312 14644177.9064794 22122389.9662394 1721689.43669968 4662594.87806063 3105495.2199548 5178834.72088261 16132697.5139477 23730124.6136343 2352087.05479034 2608271.66360237 5408402.06071735 13549321.7367303 4230439.3297637 11147684.5530687 2710645.26502783 2946665.06641789 3048925.31835267 1895772.46841796
Tyrosylalanine 3502701.97737364 5085054.77043176 4396619.99878481 4929470.94443893 2714070.27858233 2940873.03779104 3870248.18446425 4384807.95161934 2647635.16558914 2014222.14513552 8688123.12889303 9017752.89020473 24248707.719308 23696320.932733 7504653.97974346 7273865.94582375 11925761.5526077 9892918.91403967 15632951.073919 15178941.5870938 10954034.1725807 10745910.5574659 17222683.1612464 13759309.2709746
Adenosine 5'-monophosphate 5326234.70840108 5782551.25494619 6828343.4946394 6154028.82623445 7491084.88769418 6506712.18994215 6388488.83271199 6128001.50226808 7309681.75266115 8354935.8086978 6796739.41715297 8951289.20303131 9898968.84093653 8362950.93036401 8887037.92531925 7855892.72081452 9588775.02914675 10185348.4524843 8664842.63538732 7504074.08866987 21525520.3185109 19912185.1396262 16973834.4093061 10815362.1920215
D-Panthenol 3828528.50981207 4386796.49708931 5245560.44800651 5164887.5350433 5987673.13501849 5101426.16023001 5817589.19240529 5536091.59763357 2424995.35399968 2198618.3629376 2750058.8728249 3525054.21931703 7841292.72521002 5727025.41381961 9879162.11376186 9994099.65242801 2277518.96423791 1816210.09816804 6432092.92206032 6869518.8409427 20344366.7720948 21693644.0703964 7889676.56416548 5909149.27903449
6β-Naltrexol 7656887.49193314 9244912.47541932 7549775.86284916 5633278.16152076 11550669.4045354 9925306.13019248 7200626.25500764 9304650.82698717 11828676.5987397 18405621.6304501 6927680.93484135 5538813.11632055 17125183.7672029 3688216.38679507 18656330.0386281 19606125.1477188 18834191.9733078 4442438.82920899 10842928.8821771 10859827.53 17812243.3312809 9559380.91756079 15522958.0073651 24523216.367673
Normeperidine-d4 15242034.4318203 14267839.3964133 17747458.9107794 15870991.1045958 19901596.2320376 23374959.0793243 19418489.9025178 18718262.6187442 14597595.5292398 15587101.3983899 17967513.5825759 19522060.4705907 14091671.4597969 13620119.482734 14887024.26 13887139.6481619 13257102.5791501 11661040.3903223 6757007.61832989 6102038.25509185 7461961.22709849 6380839.7943466 13390185.1257208 11282298.0191776
PC (14:1e/17:2) 8019546.35303508 14101344.4615598 11664373.7620298 5701374.39293953 6705943.45543141 7117252.78050756 8414525.00066464 10460309.0771041 8354916.58682953 7354785.73905812 21530019.4033656 20108679.1474251 10860966.7983758 4947343.03919331 5459003.25735483 15558040.0875256 20327749.8082233 9400705.62374462 7489023.16201559 20613754.3224472 20850373.3147824 2695162.54715602 3794071.1830092 8400227.60261721
Prostaglandin K2 5030820.87345463 7834598.64029363 6723064.64658763 5053606.94822039 6929864.78159545 6503115.12911776 3766272.08973932 12373092.7625309 5502467.4876819 4959588.43633397 7293943.95157457 6618185.05864839 7902739.06308809 1858533.85994528 3160699.25581563 3133574.31999885 3470518.42432388 3255763.52245617 8246739.15938537 10434544.2679883 2453283.16123691 2702072.93337997 26071205.6925427 7115540.51014703
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide 9201725.79676044 10933238.9908325 13422227.3359681 10667687.7069693 14470693.3840377 12291632.4734541 11072651.130125 10126792.7523728 11178058.2825348 10296836.9887532 11038623.1696966 10961845.2630253 22818003.712159 22501484.4412548 19404544.8474567 4322261.05877307 12670218.0911494 13278446.8760985 720328.864648121 529368.683071956 1768648.74444673 1764193.34925577 22171194.9745082 21125821.8251426
dG-C8-IQ 5869537.61303711 6681797.12059985 1832448.1741245 5959084.68754056 2336752.68771455 7122393.13138646 6535422.29966167 6563192.45626848 10113345.100094 22169601.357456 8454126.27176896 8012895.25434034 2438660.87995602 1861185.2852494 1417795.37353629 16245493.3508062 13276117.9281578 8627382.21037935 5356558.82179575 7347641.46071157 3316667.70521439 3843922.47448675 10544323.102823 8057666.55721773
PC (17:0/18:2) 9198328.04017875 10302435.8121361 13379281.4402731 6843954.86030424 8322795.42807954 8586766.21116495 11894146.6000559 8902589.18560312 7742878.0601791 8467330.2367523 19902239.5090029 18456893.5612868 17061234.6737252 8687918.08122258 7898925.84481905 21689588.8519688 24165318.5767822 17881170.670747 12563129.6808459 12547077.486954 12940023.3032552 6803591.43537681 10791629.5203156 13321211.557101
Diflorasone 558905.892944108 860547.470124891 791270.717010841 638877.774575149 690364.21341423 590008.227852447 2696779.42154566 2870441.21496701 980688.66268468 1332355.46142644 964676.426054507 994477.50945286 1072364.92987307 1004470.45645335 5038325.44699629 4817884.47909896 727423.249559722 1339886.6190585 19569246.4630715 16575221.6553099 4208144.19264679 3621212.01808196 3283118.40576834 3619639.04185932
Osajin 4541493.65535047 5674403.96724586 4327617.19428717 5551348.28506613 6479431.12097715 5864399.29236375 5546669.34568915 5785963.41919785 8241138.44286163 9140368.76574978 11530800.8221036 12796267.5100365 5746808.24972502 3776104.51196855 7011407.80881824 7137175.31308887 10600353.1357331 8113177.57390543 3624783.08163504 3400858.08483047 4770605.53840406 5192546.90398672 20029538.2661583 23206602.8266527
1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one 4312868.47987206 5655322.41956602 5745373.24050422 5267518.8759623 6345843.99167454 6238084.3041126 4458248.44623828 4357534.89075478 5054069.45183761 6808508.24930338 8412601.04699279 7960839.35943324 16816820.5991031 12894514.0669367 9777009.4172129 8915237.65526332 11810728.3788384 11094818.5304589 19453631.3356389 19119373.4618218 5009219.37898978 5295397.16968922 13826964.4050398 12671807.3616512
Cer-NDS (d20:0/18:0) 10199803.6796307 9301503.51290602 11058220.4709409 10675660.733468 10830058.4327552 12921538.1764668 15647817.0829529 12893176.0671462 12381476.5220513 12618202.5964057 10489714.5857498 14495134.4488553 16672701.4504207 13925138.3941724 20334819.4697974 18955715.5173326 11695699.6768398 11355648.7950356 11685925.0102402 11629486.5495793 17112165.5399798 17252321.5229414 22094183.0207903 23129403.1839464
PC (14:1e/19:1) 6122269.76955953 7113454.2714369 8622550.4200094 10880252.1899012 2523858.64078603 2443753.41093148 9318285.80938195 7650113.97735268 9004983.15206211 5662008.78313284 1690527.61242717 10408488.324947 15516308.0786021 12407240.3211463 7547473.94438889 3471312.82838714 6751965.12472275 2748888.9288458 5072230.7145463 3864290.48059132 15061790.0021985 20286164.7469076 7148671.92341821 1998932.99119618
PC (19:1/20:5) 7079713.82503588 5460776.27826999 5384933.19654932 6773942.72333386 5151939.56266623 7790590.29400162 6772638.85923436 9061141.69922911 4743799.2815104 4721374.70742486 4695691.1105034 6496598.57130818 16506577.4833314 15054662.8392504 3672360.39362411 5602707.76607792 5743713.22507807 12325332.9909618 15490947.6870213 19372147.6927796 5928232.74689854 4829001.20157169 4686567.99726449 4076037.876
Arachidonoyl ethanolamide phosphate 947049.00389196 1342601.80798581 1509320.14601042 1638244.6982065 1318013.1521751 1438244.13469212 636300.822693891 621961.599300741 1160691.06146699 1144728.61282271 735955.600971831 443964.529547163 1399841.7920891 2636114.98799213 1743432.17613617 1712635.49946384 461583.125934875 471282.673077493 18592232.7679902 19271444.4027586 1787748.89460197 1466449.55676842 454592.681335254 976958.544994702
2-Methoxybenzaldehyde 7903305.4774349 11306563.9284486 8751117.46947062 7650502.28910835 9689404.26676859 13190521.746763 13929839.863313 13615933.7166787 14522722.4633782 15434162.2367473 23182991.8927923 8649051.2750732 5457532.05163066 4946807.91672798 6085047.14342406 4301480.26857036 5998053.94162835 5875577.08248101 4912020.47765264 5226083.31512228 3019770.69089544 3662344.58508015 16689172.0748401 16424373.5804298
Hypophyllanthin 1534331.51420002 1481761.44274702 1957854.04506375 1892209.02132377 2434365.40238366 1581242.02098144 2191260.80705912 2552158.67242021 4542914.79089211 5034275.92745814 1234240.78512057 1607983.94492391 5246919.72726814 5050814.68872282 17377137.4988102 15561813.4087664 6259926.50159237 15310016.4618682 676879.784366186 953556.073029774 2936779.49316297 3744610.0715535 20949602.8180124 22569919.1254242
PC (17:2/18:5) 3064111.4595545 8867653.9622314 3453102.12353665 3388125.82827462 2720543.12505244 1979691.06528115 3287178.88308315 3839596.31988926 2218691.13529698 2351410.05550695 12775127.3527472 2490555.67047165 1961814.17514759 1816046.02203709 1424148.96599459 5320720.66242581 5486747.95386387 6039062.63239073 18960414.1497791 16307954.2776798 1926310.57607327 1348248.25118926 2202612.51529492 2898067.34047215
4-(pentyloxy)benzene-1-carbohydrazide 2837861.46834764 3400668.63625453 3186553.51405307 2022291.58510053 2695234.95760891 3652874.97480484 2161168.86339507 2498681.59294757 1180310.90989474 1140415.04462898 2567042.66866411 3000787.17710523 8816202.60921623 8421245.08207612 12658449.0403794 9954136.28622234 2056481.73069097 1721143.78526422 18256890.7801781 16723137.188067 19135871.4539713 17919010.0000113 14498169.8599219 9252558.99849873
2-piperidinobenzoic acid 2783768.87827586 3299814.2706067 3186553.51405307 1921219.09803142 3549613.41227338 3537863.52504425 2810389.63553154 2443091.03098907 1401736.64472301 1467231.19073715 2517804.81855137 2939858.87819382 7653766.49195011 8421245.08207612 12658449.0403794 9954136.28622234 2673477.47098342 1595930.39724234 18256890.7801781 16723137.188067 19135871.4539713 17919010.0000113 14498169.8599219 9252558.99849873
fentanyl-d5 6775191.30876288 9715347.93378712 7273048.12226432 9343458.7007227 9302288.26591103 10151529.6926638 3639549.67457854 2895511.51123805 6373257.33412906 6877524.84232935 2516091.77502723 2700450.26426027 5938597.53121398 5641021.9759164 2762324.89556235 3761256.57472871 4090012.96329429 3828757.7579335 18502010.6096894 18613857.03 12787406.509534 13462718.3331457 3347869.84318039 2997032.61316034
(1R,2R)-trans-N-Boc-1,2-cyclohexanediamine 4906943.25551775 5813023.31661486 6375026.40681475 5759800.63491178 7238772.94525439 6298292.69830226 8804628.89859236 10851004.6167566 6396080.88028348 8039210.82391307 7633025.88510698 8400876.10836883 20125246.4591089 20567738.6493415 16995965.8621728 15714382.0125661 9138681.92825504 9886837.00032025 6408908.74073927 7001287.63436123 6350816.35879879 7300297.21320759 11988051.9999449 10183800.62
(5S)-5-hydroxy-1,7-diphenylheptan-3-one 3524928.6724911 5822839.51117227 6676394.83466224 6643014.29363501 4108341.15554582 5947012.81109682 4401635.74451853 5082763.37160092 2511451.00188967 1842473.44042327 5908927.63385477 6579113.78137819 12242799.9196858 6792311.0878943 9966126.42163151 9884941.63586612 6655385.09228028 6272495.88223143 18101453.1792422 16889351.2912264 3667332.51491281 12462677.4861322 9497077.67752861 5259003.75035256
D-(+)-Maltose 5071136.86422701 4806522.45139609 7477460.6140589 5779698.79705399 9353026.16321994 6965992.04272081 8631776.89434642 7279797.25750669 3241943.74941576 3400829.57346986 3924538.20400403 5953541.89015193 5556153.44594819 4731015.70842403 7061318.15623033 6160744.76548206 3433846.43067186 2710955.8193195 18007976.1967031 18005918.4565348 13244745.5561388 14705566.168718 4917044.20799641 4065321.91808592
Prostaglandin A3 5074112.70928584 5989302.24542043 6558534.97409001 6830501.78118558 7342976.39290297 6037871.23972738 5130058.05881995 6203221.25765675 5488312.6278895 6200923.47069641 7269919.49176004 9821945.92517443 21299559.562619 9085506.10613645 10750279.6873738 10626972.8195965 9466207.37374447 7983966.32134467 4007510.06287207 14458077.0985808 9866212.24851284 13336138.6242166 9836852.47616157 8848131.0516917
Taurochenodeoxycholic acid 10819278.4419919 8106163.99130449 9374809.85797564 8093944.63802936 9233159.34093295 9172857.23939258 10071239.396289 4913114.63256736 4724020.52526615 15935234.911734 13606191.8519134 8863427.79001801 6670946.9767916 20054239.7401638 22012193.1564387 9572859.57600251 11144344.219095 12240279.3201083 7478824.74546515 9723825.7918437 11837318.8779498 10524248.5151718 8690797.1985643 8811632.62938908
Sphingosine (d18:1) 10794807.3009395 14387398.4171628 13729390.0714432 14515529.8342612 14110294.6388549 13276708.7447627 12946485.857942 15213276.6691951 18478646.4452899 17844831.5841027 9965470.28041577 12652263.5507262 14846802.8468092 14702152.933592 12587346.8000033 14154718.9082596 13672451.9801034 12336192.1377002 11773887.9738543 12240797.6176257 15196608.6030365 14326146.0326165 11125267.6299982 11282722.0316746
Carbaprostacyclin 6157362.96613172 5223360.89484509 5771264.78931255 5498368.61937446 6975373.09531679 6125579.48181819 7289516.24444887 4247810.83245663 4936372.17312375 5527371.10612532 6220615.12193157 6278562.77649119 7681829.85123173 7621536.67722686 9516382.65730134 9062359.70935992 9828089.35832735 9613381.43325451 17095671.858079 17854203.4250387 11269329.8533583 10894243.0938897 8431415.63489894 7428637.12927664
N-Acetyl-DL-valine 5434404.74246309 6275487.80307297 5418348.30223174 5355713.3548969 5891211.41551218 6121392.73323904 6056632.86717213 6516053.9443295 5822859.39986914 6600328.59766085 13928347.5008116 9608952.76436736 10312093.0208715 10614602.5601847 14322680.620599 20820832.9740261 10006115.1090331 10489800.8516648 11728820.3389232 9603865.8772019 15159544.9570892 17540548.2229404 11378975.7839246 6911172.85296692
Spectinomycin 1277294.99504472 2195600.11011735 1957195.95893154 1260187.79760873 1648143.9364576 1443614.54473886 1796528.66755811 2186619.07087239 1989507.19148374 2070402.04534508 1281812.91525374 1636387.45765846 1500582.08325316 1162388.31348518 5446040.23918483 3467506.80052637 1554004.69591618 1598024.40836168 750393.193369269 930420.189871278 17311418.737927 18385561.4611575 2608950.77724185 2026999.07566116
1-(2,4-dichlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one 15447424.3767966 14514907.331439 15930942.3966525 17460053.1832758 17248797.6488498 14915887.8492228 6264430.50059908 6977286.14990907 2080269.15812648 2538695.8909111 6685705.46353823 8856759.44683104 18854800.3951912 1384948.24734228 12752047.9711383 11172676.2762965 2517974.11600821 2424020.07406986 6531023.39690263 63335.1042384321 62935.2131415951 122023.320112078 60636.3853728273 1692204.16747457
Ginsenoside Rg2 8936038.40988138 11553409.4243906 12717573.4761507 19271773.1264516 14086355.9365067 11883679.1543808 20342397.4617249 14301945.5276995 11524002.0357035 8226738.00841749 5482515.26062331 8607666.38971454 5284688.46996217 7708171.86057225 6007900.0712456 6518503.53596966 7221886.31223301 5385632.99759375 4524647.66752263 6050329.0254796 4797611.22384112 4991378.10527827 6581781.73416465 5063107.19831236
(5E)-7-methylidene-10-oxo-4-(propan-2-yl)undec-5-enoic acid 8270171.15498269 10526317.9839455 10786519.3622384 10309650.3302717 13892714.1876751 12007185.1343007 11577164.8601614 10630159.1707528 14962948.5860663 15931182.736439 11821231.6079315 13221547.4994853 17765642.8838784 19478105.4722588 16318939.1174738 11474033.1146975 13853783.3917763 15019802.6990385 12291863.6465444 12582597.5827977 15233451.3952104 16001914.9551409 12421924.4248641 12045321.267189
5-Phenyl-1-pentanol 6990621.58861866 8467376.83403813 8816130.74136913 8454571.44664689 10050104.7055986 8622310.60993003 5609500.11883355 6425904.81797879 11178603.8039695 9534442.34599462 5830211.75387901 5497999.07332324 10285385.3493207 10887404.6906031 8682557.70209331 7937900.9313879 7626161.73611578 7524984.60456844 17106741.8715997 17158936.1315984 9607471.26055042 9374181.19234942 12043084.763292 9409757.82387977
Ala-Gln 2958732.75387861 3433933.24302552 4418278.08918779 3756550.5582613 5654836.11308616 3784006.72477051 4085656.29992138 4415763.73735903 3269818.55413393 4081476.01258688 6070859.96067343 5205623.01617014 17945131.8804373 18891577.8602372 12569609.1104032 14511133.8165849 3845783.28078479 4201624.68431793 6178885.80292267 6104343.18897804 4838635.9633989 3908072.65581158 7795854.70806822 5940048.9916084
PC (20:4/20:5) 2394714.0951955 4393372.47991581 3015308.55030491 2115631.707 1963715.29585764 2295786.77233075 3284387.78165027 3746112.82013146 2415036.52757591 810055.822791993 3997952.91476417 22715469.3268423 2323396.05955792 2303169.18424082 5582012.80335885 6128591.991 5844113.67103259 3783180.95561354 6343484.1648379 7390368.16496869 3641971.99983628 3199918.68906173 980795.869046781 1111708.22699588
(+)-Aphidicolin 1406419.13715523 2370533.11328841 1500148.51533014 2751058.6469393 2258597.45914874 2398160.51203947 2443225.47971607 1562966.9332558 4671779.6158329 4691450.61052404 4628545.17681411 3408446.57148088 13219387.4350955 11711916.1573589 12150132.6322623 9555214.2904798 18279650.2684717 15305299.5333415 2683419.89122761 3495719.17271079 1525667.25608713 1200074.16459329 18083348.148771 19683115.7074882
PE (14:1e/24:4) 5315529.3154074 2949444.90638646 3346433.00197441 4063827.88019739 1343817.84574022 1919459.82411658 7966524.72398187 2605781.54647583 8698244.22840025 4568275.52501065 3788277.31317581 4195167.32650056 5747649.5240662 11283472.8887729 6193354.47914827 3649984.39565388 3809883.39837931 3043031.59246468 5507843.04981485 4809383.24236444 15344735.9346154 17283517.7185772 2989496.82839235 2696479.02721265
6-Pentyl-2H-pyran-2-one 6046485.5623705 9916137.51149564 7360793.52439845 9517643.16022265 11919671.4346044 11024560.1678024 10326170.8700463 10229950.3012479 10383820.2888684 15987045.9700414 10101171.766936 11493867.9478549 14550016.4437449 16316108.8838132 16740647.5111194 15628999.9555206 13993407.6534066 13279417.1876408 11616238.2077218 16637272.5664461 10790740.279689 9576101.14895206 16594359.6383991 14450161.3946348
APK 6049152.64136255 7313813.97505649 6880198.6563758 7643331.97169598 8521137.9207281 8140039.84212772 9621778.39162197 10807834.7735289 17097867.2586235 17535230.0848667 6366367.56706479 7389761.85388937 6810272.64246464 6903935.85979135 3593608.67380856 3443378.67583666 12107347.3170906 11152544.2093769 1647236.75566514 2817769.11187884 776651.662600054 783712.988601725 8413679.04808581 8278176.16332833
Isoquinoline 11374036.9103146 15559136.1566953 17952881.6752188 16216607.1091269 18082102.5782171 16734273.1485259 15969329.4785553 11979057.0327016 14242240.0972745 13348161.3632118 5647961.81768393 6613680.41877067 13241095.9930348 13166752.4049903 9728238.72500704 8846163.24667368 7956614.03668799 5560008.17047758 9727119.74450057 9361426.86802884 6495005.79872112 8795874.09229812 1715096.09055451 1046584.05175891
2-[(5-chloro-3-pyridyl)oxy]-5-(1H-pyrrol-1-yl)pyridine 1128048.27800542 1501865.62115698 1497537.72314423 1372601.73683648 1802005.91709685 1472389.65501064 874822.223357644 660978.948915973 1109253.33598664 1352038.46629524 673482.136821599 664692.425523265 2915066.55640198 2745499.05110837 4322113.65161589 3902672.61764325 1708525.18581885 1309265.21793094 14314941.6615864 16504175.4098924 6357074.08328138 6446425.85496545 4847288.47429643 4224067.18585628
N4-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carbothioamide 11500844.5190559 16573692.1719808 17808912.8787009 13782360.7217179 17863766.3402565 16694270.0660158 12075331.9259899 11457792.4927248 14562885.76 17260752.325206 9511707.89373379 7156329.41239804 6383066.29950884 6262359.38780635 10960248.1907071 14520767.865711 9634532.78 10203875.1011927 12742677.9581623 8362079.44513569 1910433.46274793 2362204.22312772 8307567.4110437 6155105.77596155
Azetidine-2-carboxylic acid 9957509.5585211 9721049.04130553 14211200.4976402 11644540.7566127 15975193.9184489 10859654.3254953 18204182.9659048 14775255.0899281 11451040.455023 13155907.6042971 13490487.8201956 13785555.412136 13896404.3802967 11621816.0573259 15787104.0596234 15260037.2866965 14982926.9452663 14734950.413696 13544147.4286743 7321646.82021721 15317319.7919622 16942129.1307543 20322669.232216 16331749.7883952
LDGTS 20:0 12610619.1182783 11111588.0688029 11352459.3243922 11412999.2445814 13730120.1435354 9342246.82156505 15368758.0509254 12785899.491582 12880308.3295222 8197100.52428075 7198547.76572016 21973756.209465 9150605.35057049 6238690.97429676 7733279.93950184 7814509.94190171 8387314.41050039 7387283.82099791 5197072.97060064 5751877.78146016 8500318.61376206 5721336.94764822 6086370.20790442 7971956.62337738
Scopolamine 8068009.0366183 9961593.61062316 8948137.35326451 9332669.01561625 9956300.28468252 8992319.51335082 5171070.95665398 5867677.25319162 11911471.0394563 16909111.7877304 4477438.12557728 4461623.41850711 7392274.42458188 6689846.97367787 11875420.5909618 7625209.54237787 7058793.65390977 7751167.32685541 16061942.7223246 12554680.9055783 7483862.54684303 6739889.13969233 4521082.36949411 3986348.35145344
PC (16:1/17:2) 6263732.27758195 8704440.77541136 6021935.34388185 4116366.66563048 5416954.47227531 3760061.40918702 3831667.75089095 4208998.51981201 3469278.36143304 3922580.63815764 17335944.6568062 12811885.5867589 4849376.06538813 3933928.39819285 8159014.62711572 7894900.30450951 11513783.1961971 12068908.3234421 13595197.0462311 16225670.2759521 10181708.078414 1363029.02322918 4759409.04438898 5977528.36545746
PC (20:4e/20:5) 6712184.41940331 7870643.34090493 6884542.12361611 6186239.10373475 6174695.3695175 5762660.39923189 6339389.3128522 6955725.04718062 5353205.73339955 4546573.48811983 3860258.36441433 12427657.2611089 6348836.74163223 2699649.75267005 6532474.47082265 9816052.50565916 6349389.40123833 5242318.63727575 12062856.1873145 10905258.2022058 16366811.9793951 16764029.0842635 2595546.38861926 1161556.8205961
GPK 7054623.2391215 4868206.37893307 7635041.99763127 8037023.13777569 5876796.56936601 4978553.2889817 2672528.43200249 1448761.5703234 7762053.9057817 7515901.46513629 1979969.26844988 3669738.95074859 5790222.83240685 14084314.7928505 12356003.1935391 11593180.3699873 15486506.8590735 11848522.8569486 11145792.0060857 12889147.0054562 16485065.2392188 9296952.26006654 15969143.3289633 13693272.3572882
Robenidine 3286398.32296774 3238490.2492827 3485176.09091818 1231207.00460105 3182284.7327965 3508356.41035019 1339795.74220101 1494905.57820529 2702813.39990254 2428675.23969815 2110627.98454273 2645628.80393265 3025514.8302462 3168602.60532582 2464714.46051239 1327696.3193856 2754871.57810782 2124040.41735941 15908321.1965257 15808178.373478 5873263.90290958 6931523.34780436 3317775.86471684 2904727.08270264
2,3-Dinor-11β-prostaglandin F2α 2187158.78241412 2727543.54838981 2737906.4673275 3395425.51295758 3590364.75236971 2522533.47078402 3778312.18672686 4016034.28409565 3755448.43197626 2864498.75738218 2567954.01466142 2762796.03621199 3317750.56849032 3314105.72052731 3615251.58599995 3016132.32737436 2317867.50558488 2737026.30633313 15892172.2847084 14618386.1521062 9475034.76820491 8141889.80577466 7575814.12749391 6787121.28221289
Nervonic Acid 13937036.969974 10617841.2826404 9184897.65147502 11406604.4968971 15919858.0752613 13468687.9564988 12631775.2586332 12291488.7236068 9915508.44208659 9348733.44489622 12563178.5313536 10054733.8330155 12793077.1715406 9535903.44504592 12527581.8664359 11594568.0470405 10434408.6568298 9663640.77273006 8411305.60571826 11021603.4854073 7931986.27281139 9842446.66680076 11161111.2848769 10555803.9410818
methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate 4913542.3528781 7642087.23807421 6283781.87966555 4221870.54472729 6090386.78471246 8696150.9497289 10078179.5849732 9627143.48754807 11100819.2363879 12428403.9268192 19220040.7401478 10424584.3488631 6822623.63439257 6105326.62019125 3286380.75331524 5630272.72694044 7947945.25811987 8193271.441 5112530.62776622 5412709.41555541 5857315.53799316 5279136.26416614 14410077.1896096 14274568.6888306
PC (18:2/18:2) 4412252.44391828 3783122.07944839 4597289.5566025 4019632.67269004 6873907.22716145 4992236.1064295 8971765.73109641 5735713.54184273 5791632.81593544 3810316.02950323 13284107.8734638 16531516.734172 10304247.3481698 4606262.42390807 1040971.77899994 8058746.8437333 14920522.5634975 6659814.40768651 7527874.79410057 15259876.0479024 16268924.4237899 4990432.6404727 4683282.81640035 4804179.36196181
Xanthurenic acid 9504870.60711726 11333356.7076921 10663937.2148042 11318265.9848721 13189990.0412567 12844330.3693443 6198971.80510674 7364744.00804462 15108691.15 17370201.5369098 9552901.19321941 11838847.0223393 10955700.8604622 11080819.5614406 18630860.6531289 15493055.6020555 16232474.8588827 16396104.8315506 12454286.1895314 13511363.741061 9583706.25203787 8145965.64985456 4871452.03246625 8097664.62751656
ACar 6:1 11506954.4400306 6074227.43467888 17111841.1875269 13696953.3032993 14521095.5883661 16267262.2189544 4105383.46711782 4386636.86778124 14365978.3335205 13907205.3773891 573455.434849138 3290297.96558199 1740491.84504207 2366588.52713403 1434453.11788572 3033912.47583596 3201373.01216691 3925645.35926021 4525047.06034504 2986751.64666038 6299854.93638698 6911200.17000645 5481638.96468112 4052722.60245495
JWH 073 N-(4-hydroxybutyl) metabolite 5723127.07463729 6836225.67407667 6548855.38833942 6699139.33241544 7021940.46995541 6456420.84382502 5468172.78570344 5002582.13365226 14790883.6374081 13908986.6234557 8168889.06542643 8439648.74167703 10874355.2844999 6099495.83663522 18949993.9506722 16633791.5356254 14933497.9382035 9853847.4336936 14173408.2525704 15724089.8759817 8991436.47444429 9650182.98061074 10632413.6043809 7216971.20950249
4-methoxy-9-(2-methylbut-3-en-2-yl)-7H-furo[3,2-g]chromen-7-one 3745730.90925499 4646273.02440762 4796409.63357667 5257393.63734821 5940373.83942764 5191738.91810677 3399652.65122467 3595125.53524182 2450835.18595393 3844329.98904341 3942599.14967573 3406288.7278237 9173574.68363927 9695973.61504663 9042451.24740509 8929686.19444673 5850579.46832778 3829609.87939635 15442397.8032013 11967851.3881805 6327687.04516527 6321005.54275247 7451271.92279108 8511924.91967507
Guvacoline 2143547.60395193 2189855.82017767 2797968.87021246 2258762.99626149 2507922.21239771 2470946.02719588 2100033.09774725 2455476.93361314 2510156.07440054 2308364.71809698 2518031.79093629 3246853.01797131 4459005.17932198 4902007.10994161 6153832.97421125 5451324.22395583 3607861.05776455 3210043.62451451 15305816.8144537 14529334.5341262 7309560.5511612 7409261.72705124 9020884.16647133 9207191.50964789
Methicillin 222398.312197739 239849.925401027 233646.625371147 248073.234424422 272101.492423716 265176.973921527 252564.377427477 242251.893670732 286667.787637782 287278.447137209 225013.098254076 236360.042696544 1125010.70885086 1912316.50709651 411805.616151766 343550.030737855 256830.227107818 229743.263796365 1257088.581 5159789.26167698 15145020.8449545 15994851.2900431 291252.079373002 258389.869179261
ACar 7:0 13006083.4929698 15980142.2452468 16491919.6393248 16029134.565478 18278079.3609336 16804185.0490759 7639166.92254705 7841991.64846097 7866786.14871276 7779470.64729286 6230515.81774289 7423660.32855892 3602082.1508694 3778421.03406892 6196322.881 5692394.11266519 7505204.78681218 7292783.50464594 11161470.1555398 11080255.3170055 15207450.156184 15355663.1302587 9888531.96070895 9799048.70631238
Hexamethylene bisacetamide 5394175.09449988 3877740.9939981 5744400.02444436 5551043.37030808 7773193.41160834 7102767.06134148 8477517.79330216 6585045.17898089 5802806.76078509 4482140.0486006 7107854.97967028 8162418.76526184 17890437.7712222 16834375.4346755 13574937.001552 6045872.69837871 8454031.12558385 5904739.40467425 8259015.64384968 5531925.90367226 3698316.60235232 4105797.41329479 11206255.9265848 5918796.39414243
(5Z)-3-aminonon-5-enoic acid 10442891.4205691 6550514.85153573 7108915.66886378 9625663.31002688 11788908.4257915 9550084.48344721 9127520.55699112 11321070.6748385 14262480.9996861 16787383.323707 8005306.79256373 8884757.89082114 6833875.20109521 6591893.21401526 10548877.9813895 6923284.13405821 11308466.0676819 5415691.11681342 6227400.4673486 9975978.89940896 5506700.87014698 2981576.21368534 7853957.49940558 7859674.3808073
ACar 18:3 4937045.29069738 3637750.5862864 3446323.12113401 4031057.25508392 4668710.28477926 4482476.67768107 3035961.78655639 2048115.79955857 3565725.81756335 4515602.32799873 3876812.80519649 2531610.07721108 3384417.73216933 2085114.29414364 3894701.29840561 4813370.82355211 4428453.38608638 4038593.30728969 15055511.3256566 12384497.7308167 2554479.7730247 3636163.92441562 4392638.3646352 3513793.9259781
TNK 3174451.31323544 3682853.20221814 3270293.44831335 4017829.19794394 4748712.14023201 4942627.55899543 2855293.59722619 1587654.57051088 2125637.79011356 3512168.27407795 3075399.8085221 3603542.35134615 6913547.79447879 4962210.66132226 3958059.03674552 5330867.53398453 7755490.80243763 6361634.53984231 8830660.14724375 8676274.56131471 15467114.9746618 12446836.985539 7392781.17454986 5217560.57960527
O,O-Diethyl thiophosphate 8981576.30791569 9083115.50256658 8957781.99306698 9184125.49323478 9851586.48969517 8316340.92488901 8528419.59906033 7373048.56372543 8103613.13012263 8092626.16159486 12655462.2551097 14776313.0099716 13478517.6813498 10061731.0729044 14328793.4028668 14864272.6778241 11616175.0371501 8116868.05400535 14292360.255352 15160770.7702177 14246846.696938 13712622.9251924 12668960.9035259 3167706.81609522
LDGTS 22:0 7980183.02548592 7666032.20075328 8302983.59517176 10555087.739864 13942739.9336276 14566461.0312948 12880044.5765592 11336886.2059132 9192467.36248334 10497172.4078687 18043856.7574228 18433440.1785412 10593914.5323488 13769294.7520729 8326658.49157315 16567328.3381818 9462291.41724068 15066673.7208544 5912153.40756972 8123908.36974398 7075473.48516464 9320508.08473096 14446475.6075599 7314009.9637781
2-Arachidonyl Glycerol ether 1505469.47057384 1635389.12975251 1966029.29320779 1814031.8370272 2792195.0386903 2222074.33526713 1797880.83363106 3096087.37382232 8203284.79909745 10211898.2677624 1450850.60099558 1686774.52707751 8965845.25658418 7956509.22277067 6625085.99049045 6680896.44474981 18200160.2381705 16099446.725372 7634832.14164348 7786449.85986953 1950618.88515808 2019624.96603833 10821804.3060324 10583510.7059788
PC (17:0/18:4) 10936394.2082263 13860449.8728128 13216665.9435837 11379955.5240594 2786557.89545702 9188825.34128207 10528407.0317899 11256165.1061371 4953104.14657073 4223992.55002275 14549981.5928064 13960532.2409292 10834591.1009947 6711054.84803156 12293796.7713235 17462277.2461636 10075784.4471105 9934710.11726968 11038452.6708725 12117135.745004 13431514.4684144 15151819.2443588 9662993.24131362 6208000.71229721
Maltotetraose 1619457.12732935 1776267.95057615 2459187.18738197 2158343.32631842 3167636.28135855 1692759.01398355 2759217.94450937 2391479.35018487 1492636.89133292 1819772.16091384 4546241.01627093 8217202.94832974 1505923.30341292 1453400.78252318 2119033.8765381 2673730.82653908 1709526.39183194 1822477.38336899 14710664.6772458 14624914.6938221 6657982.48813448 6166650.49673297 1804533.48031909 1388419.75101647
12(S)-HETE 3623760.94178034 2700575.28730906 4501168.83148579 3463670.14502333 3827668.30963509 4367733.51533494 4736763.54614284 4332527.18800326 3216741.91244061 2099547.4305233 4657077.11959489 6201261.18192065 4179163.72837946 4159401.31362023 6528068.69295769 5299833.43073087 3877625.71704039 4191435.26780841 2873964.1173146 1183506.97024148 15168817.2052049 3255526.84284456 4437612.83243428 3305108.85850134
PC (18:2/20:5) 11870052.7276488 10581745.8439154 10472331.6941597 10261165.4711653 9197190.95662964 8991196.43729679 8793798.91486277 10698756.0704425 6802427.03622384 4483426.61426853 17684384.7539853 16102031.6490682 5951412.44828434 3653066.53309246 8359242.35296647 14272064.8142067 8937728.31513029 7278571.25636852 6895550.10299776 10130870.5956771 10868030.1169336 4759475.15241559 5549857.39517632 2293838.71063538
SM (d14:1/21:0) 4559399.05083133 4943679.27927272 3084673.23916557 3710028.55056184 3484767.9207171 2949434.25056074 2840110.22654836 3190804.25611545 2397973.4952724 1745498.88392242 6742713.28969394 8679777.04628725 4409471.6890146 2745330.2713634 1965861.90626943 10827925.1650574 17709124.6388773 6742002.93361354 6601874.11337028 5003245.8602521 4730154.12585671 1511363.33469389 1820364.78688294 2656659.77258902
16(R)-HETE 2471389.32310548 1442276.17289492 1689410.14045196 3636735.77737753 2162850.87916473 2260320.40276459 1356542.55625506 1926423.49425041 4488689.88917065 4052237.43522455 4168991.03441985 2655411.29808109 11741088.3974571 11501571.7334723 10888793.4462762 8560193.92101849 15533282.5837747 14139292.934755 3221798.90252551 3095142.51288631 1676096.03331365 1334084.70255162 16065365.4074447 17046805.59
Ne-(1-Carboxymethyl)-L-lysine 2613495.68330572 3245754.32137577 5276042.92557243 3272094.92256533 5644606.42273388 3316964.22882703 4308614.65680062 4894004.05594567 3883858.91023591 3565846.71090407 4303720.71923192 3587202.96725655 4428326.83535777 4097850.36075003 5473783.50739651 4370936.82614343 8026741.76365876 4544350.96163961 5021076.51779139 3771001.61126362 14799457.2234779 13354184.1340874 4550209.09060535 4085621.06381129
(±)8-HEPE 4320996.76578537 6042014.39126853 5895147.56913077 5625566.25158353 6119001.19609436 6053662.15817785 9398539.04820298 8954492.97234767 7884283.97609535 6580228.03528187 5038042.5293192 4254400.41185156 6870194.53657088 5924384.45205002 5033766.79705918 3666467.41866722 1719432.99470097 4963228.0878756 9389265.06446508 8138334.96779201 2444918.36795353 1049004.6169991 17144420.0267822 16871890.1797264
N1-(2,6-dimorpholino-3-pyridyl)-4-methylbenzamide 2960027.64935846 4082223.30699602 3452391.68604877 3810041.1920731 3507441.59987389 3872540.35118428 4050708.80003359 4494252.5266741 3642168.40223385 2845339.73339315 3822719.71439262 3440780.2697912 3545692.81194411 6542049.37336584 7982597.44302058 16773050.3135281 8033466.94404707 3350204.29295263 12535168.5335225 10394977.3309895 10800312.550549 8580361.9062607 5306420.6927198 6435124.01337212
N1-cyclooctyl-4-hydroxy-1-piperidinecarbothioamide 4475243.04359357 4974699.65917327 5954240.57291383 4933728.90051549 5786351.00705558 4777917.94022418 3763785.33613538 3780661.10913185 12710528.0254366 3237746.48178585 4731191.05210295 4961556.09491173 7632657.94828285 6648101.75349342 8964737.22229429 7301403.82479225 7312633.60372972 6661230.13532474 13160408.2793585 14250951.7069059 11090119.9928288 10488402.0594794 10728178.1169882 13739964.8918809
5-(tert-butyl)-2-methyl-N-(5-methyl-3-isoxazolyl)-3-furamide 2842036.97575598 3263660.53428404 4176792.08168774 3599745.31340783 4944679.72069301 4193348.85412442 4004198.69821062 3526609.15175274 5643253.25395656 8605876.94888059 5513651.81061698 6307510.32189757 5532081.14330582 5057711.82013545 5776770.69159574 5105333.35000708 7859819.24498494 6873114.19415903 4656351.02554916 4333356.77241117 8725153.05031646 7519059.5335429 14791012.6293345 16634081.9838591
TAG (12:3-12:3-14:0) 8052545.99253456 5190951.28473369 4790079.19168263 7962384.79697752 5500614.84933185 12842145.0526917 11845532.6968506 18037459.7661541 3612390.54735107 2931120.46426794 2525688.55019686 5448907.99072981 14969587.7741574 12699032.6704483 2004489.95635152 2755205.5112453 3542026.0211378 11151391.729988 4175095.48198622 8500997.61893422 1982801.50874885 1664797.32877801 2462621.2546078 1861270.52019951
Meperidine-d5 7285285.94626006 14666290.2536942 9408828.37379422 9076824.11740765 10030490.6912948 8616587.01398469 4122460.55862313 3320575.21283627 14336499.015024 8648059.99608485 1702968.10871622 1690410.54282471 2079449.15485583 1350816.54080999 1266636.71880717 808423.402328353 1477528.92062623 1204421.94984692 1244903.05272839 1170896.9278462 786600.40637307 892448.300466734 936752.691519194 1390495.72449306
6-cyclohex-3-enyl-5-nitropiperidin-2-one 1565600.56702221 1462714.9776523 2250791.55641147 2803621.23970439 3415191.94972844 2830135.71357476 1381489.54810029 2428340.29805992 3522991.73989576 2537195.20336718 2627498.33191099 3100898.7435803 959517.898329832 5177962.78303118 5715188.86421323 5884676.16399876 1667136.35323144 3002351.32324797 7308924.74181036 7918844.05910512 13567683.31 14486182.3980611 11053225.9561993 10236673.8297573
Bafilomycin B1 511768.464927158 604407.982112978 614519.349207912 608891.856064229 669704.195068063 648127.044776538 671987.01428306 673863.975989575 695417.996025465 718640.315333498 556799.512158184 605191.366140529 1234531.35129009 796375.072878655 959506.376913418 879566.700806024 625146.116873612 587036.425189364 12193113.5126936 13963984.602445 624355.570674178 675680.958639459 759427.347067391 676057.811797571
PC (14:1e/20:3) 8884822.87980205 8925161.03544861 6568168.75425903 8393902.10499606 7418050.58553821 5863134.10751488 11520914.2642305 7421753.8942754 4976581.47371042 6333694.20075817 15877778.5257064 6660635.2642823 7743120.95190911 6382077.14968152 7956061.02188364 7975066.53492587 5900835.2003825 8381762.59763817 10561329.5916798 7711656.17822804 11839424.4628215 14390915.7589315 9759985.18473185 10899611.2027396
3-hydroxy-N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-6-phenylhexanamide 642568.447728235 749795.9823 631928.771604711 637454.326473582 844579.403243692 788545.791265646 662205.556740202 578197.663809959 610960.649938179 724289.388238226 623838.998823258 662233.797839156 753451.461570348 626309.426191746 1318471.11287661 764004.742968112 587154.358469474 512783.344596691 11703529.2330642 13900244.6510579 4547267.2159608 4673211.20927696 996012.94121766 878587.995567454
4-acetyl-4-(ethoxycarbonyl)heptanedioic acid 440198.338859934 496831.346967219 537186.91174988 549540.297139559 587411.821312961 549719.926962119 3188734.91210693 3282011.28714118 711057.744785542 716846.295794046 426979.904559084 470562.597675893 630949.128696267 555238.095850293 2499324.5238595 2014266.0097742 554143.485291867 526043.935456176 13703504.6932602 13585579.0777258 2991248.0712032 1925943.85373132 676821.154875436 692722.961846343
Leukotriene C4 1282958.69712473 2688755.58341429 1996763.25874548 2334148.6436025 2545650.3049882 2005210.88644289 1572141.47566225 1886459.51256393 2726478.7041357 2473636.12337501 1743050.43252205 1772919.26296573 11161472.4606589 15327568.0245638 8638913.83758067 8994874.95642682 4761287.86135513 7666010.12409382 356399.757457376 413575.021638734 357427.344377871 376195.025907979 1520650.61025599 3609971.6139777
ACar 10:1 9941488.20330494 10112457.752443 12008024.5054821 12212015.8051684 13852345.0767632 13009323.303332 2640762.35196076 3040941.39358157 14118764.6868257 14453679.9400869 6666879.55495908 6992434.68029212 5098880.08302111 4955236.15684822 10188809.6341009 8623267.59667212 8755393.34888358 7831555.01983307 10423930.205814 11019224.514656 6293824.05897607 5676401.83034731 8934765.8793061 7580221.93249564
Raltitrexed 7910360.64023513 11905298.5764547 6337178.22901066 6196554.25320028 6289361.16093725 6078361.69967043 8320002.10266168 3382967.28450351 5596663.70648703 5970000.47838775 4511493.86870373 18402098.4243052 5437774.96878133 5946189.92467626 5073193.95217121 4931163.1668423 7895917.62582353 5222321.03312517 6117520.99369237 5735408.496 3286070.01636481 3394432.8213496 6226058.77817011 9883773.93792487
Methyltestosterone 1369105.9536988 1057835.67240517 1636674.05059577 1639773.58040426 1781472.72339473 1254628.92055116 2044944.68192072 1285447.5037257 2292963.46837307 374074.254051478 1682816.57559157 2225111.55171063 1785701.40668335 2060945.16887843 4470464.70215966 2842080.30622512 1655442.95781625 1631933.99343545 9147843.39770182 2941309.04354735 13857994.8592683 2285417.51288103 3299226.65682123 1809303.33881482
PC (13:0/13:1) 1098035.84722529 1443506.61802105 1851064.18084123 1708582.29698399 1899951.00146076 3231216.47501132 3625770.98016706 3819947.02022169 3523982.81703564 2365441.92361912 2440686.81940489 1554511.38819839 10117916.3698113 15112187.5809184 6117233.3517891 6002645.22374706 5620644.60164532 6173142.72373485 2387464.09196073 3229341.53813972 2139666.4848962 1119334.69075594 3645425.2511431 4660672.2965012
3-phenyl-5-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,2,4-thiadiazole 5619915.43459933 7522097.84414754 9530521.18102813 7677439.27958975 8775567.45501754 8026142.38817326 6868457.77092521 6645663.72238592 5632088.83179821 5077832.01588771 5525865.883 6031215.92049742 4887376.71224136 4859916.14944391 7838437.83109008 9345619.06812327 3452718.73913268 4433788.0705656 4586394.61363041 3957200.67456282 4517157.27454734 6435196.81163898 7522967.70911888 7677825.38057364
Atropine 1282131.63440892 1344671.66140971 1208829.27905517 1127722.51103328 1447336.02763851 1632454.94454012 1275487.86134791 1125151.50770291 1056581.25128605 677788.766977068 677295.285099393 1032078.91541954 7716339.0607773 4933372.54976766 4782327.78704483 4701743.29959769 2276971.66806964 1445807.81246931 8460438.95277826 8291633.88645406 13809624.6701956 8536452.85066305 3505080.47719753 4725491.05003307
1-Methyluric acid 9520436.53010761 7857705.6876619 11730152.3580381 12497318.0703697 12599328.2093824 15150048.5300346 15002829.2410008 16422198.4919725 5102569.03843455 5610356.82954835 6336196.39385724 6739252.41428384 5361327.50216888 5409253.98013494 11808386.496642 9199135.56864396 2824687.25093373 2983751.46795555 4627857.77894481 5948030.22024422 5544427.40295519 5372858.246 5223631.98813284 5318448.80757765
Gambogic acid 517415.693877784 695396.80376189 855078.390754154 362636.298612814 757376.914410885 587464.380902808 350589.164938585 314274.230776726 717694.338825958 399443.812045862 541815.837641968 437891.427002798 2198599.79043549 1807439.9411862 1677405.93217878 1662879.37731193 738727.076266307 756526.48460621 13255938.071213 12726794.6740056 609852.81263263 676940.63705898 806200.166709127 581803.116140058
5-trans prostaglandin F2β 712093.127610903 2371468.83272566 1881920.3675919 1723387.22813854 2103225.70489542 2019739.41919369 2085712.3418775 2612154.00745349 2620842.97160652 1853737.40444939 630081.080143309 1060205.89653451 1613875.56288388 1781577.5873929 1214965.18743852 1656035.53275103 818894.403010963 972413.524108978 13115529.9051549 11523134.6557551 1384181.70422156 3484228.80205678 10430033.5036146 2612558.38544547
LPC 16:4 1867805.32615698 2839927.53475666 3232969.01211834 2854450.39621844 4075075.89076088 3361324.27078113 1299759.86684394 1205653.05371085 1086932.77293962 7636140.0477015 2844859.64804409 2790326.82307774 10448136.4703868 3889149.99451627 10043239.6241555 10303458.4320219 16058124.2138879 14851461.0276591 2815748.25046743 6838686.80423544 13274929.8780409 12272106.0452922 3625579.92465109 4667365.57176372
2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid 721129.690482561 779284.251509653 1080808.09467232 1009953.79461838 935718.673127516 940738.977512684 766140.438675539 829059.393988155 978484.66215054 903201.104704193 1164153.27082952 900406.079451162 1965791.49689675 1683123.45269853 2642152.65279261 2057469.77179978 1230516.01322736 963003.350772497 12227743.6320024 13012596.9564678 4002482.10478013 3937044.44688727 3333372.28663751 3702049.12641474
Homoarginine 2951457.36125598 4635375.59693798 3928656.70115121 3711426.20789343 4858445.25530471 3990051.86472252 6935125.03987983 7688537.40493259 5500575.77721396 5876201.65917338 7051401.39087415 8487031.00207948 15197104.737372 9287189.01842919 6687880.70140261 6147784.86958032 8378459.42226647 6303324.97875236 3504132.83260251 3385757.48449692 7167973.09884682 5218865.25901074 4731721.30496704 4607792.64319161
PC (20:3/20:3) 4626725.59021628 4790229.47650248 6664892.31835608 6386034.61310375 5634754.66002873 4157615.8358359 5298630.45556378 4739290.92641063 5472597.95192711 2839541.07400406 3902366.22313008 4416645.90176458 10007388.1650707 5567012.3481418 3715887.08912257 5626131.40596092 7198940.68798256 6588465.31061631 7306610.19916343 9248728.78655589 13094130.1484012 13383513.436786 5137103.01022028 3311744.70016142
PC (18:5e/19:2) 9439163.73362623 5878336.34797499 8444969.37401056 9178802.74494266 7944409.83557352 11147148.7381329 15156921.7079254 10654317.5649284 7079089.65863189 4713461.63564448 4614054.01360494 6145553.81714398 13366568.473483 11634459.1271446 3906146.20790968 5614332.22846655 5161289.34564508 8590242.77089781 10918630.4803866 12460370.3255658 2723761.29125996 3998910.00813531 4400227.47021489 4950109.65224725
Sildenafil N-oxide 1839631.04074328 2317829.01528282 2202998.94252874 2254822.63457045 2691982.19900977 1470801.99674366 3123020.32954357 3443463.61003072 5544340.40760271 5029610.05947773 3368709.44543414 3205738.62158798 8137587.12269234 7303303.43741569 16185478.8725768 14071763.7188396 4944325.12380354 13543149.5952736 989398.362254043 1286520.83756789 6293600.36575707 5869605.33683533 11455725.7759061 10215770.5933799
Gelsemine 3273576.66271575 3388742.32309005 4394707.47459257 4523599.45655847 4995921.48051393 6311063.9858964 5995326.03842224 6958191.29352925 4985909.23403185 6326802.32777757 7918925.38743087 2649477.96780812 11786677.4497359 7990164.57416816 16176685.9975571 13020909.1217047 7786238.99874515 6504754.00396624 4130741.92458909 6975424.85423988 2012513.91035921 2425403.15190937 5136037.88736019 5027475.22279076
Avocadyne 1-acetate 3313548.24764468 4604227.71621116 4631732.35671551 4547620.32368167 5950980.41505853 5610897.09752282 5720622.93350188 7374112.52554849 6190468.43364405 5831857.63939953 4741659.10941952 5975560.73822967 6275400.64847017 5719011.0860857 5129220.84649982 5401145.6371158 5233149.069 5328132.97281714 11716021.3156968 12851222.6292432 6033310.32542161 5000435.0991481 4755401.12200696 4743612.73764574
N1-(4-{[(ethylamino)carbothioyl]amino}phenyl)-2-hydroxybenzamide 6396538.24731683 9375129.62323493 7874560.08510952 7994217.96791282 8751523.10609868 7932617.69446119 2310334.21427364 2370079.78213799 5108272.13591554 5172444.85228279 3717822.55068944 2670952.57778386 8934451.98453537 7841078.98004511 14269582.8739591 14926176.75 4101927.21372429 4339901.21147375 2726087.63948523 2490519.65419564 3221794.29489786 2705138.2651082 1945487.76857226 1947422.76449508
N-Lauroylsarcosine 4769099.79526795 5574312.86465425 6399822.02851079 5305766.54920338 6980320.4677176 7592083.7168621 5444833.56588779 5158110.00751919 7146539.33336389 6978066.14232141 3170061.8213201 5178081.93164512 14748548.9478471 13970648.8133788 7744938.72358014 6189415.42676174 2199265.75175632 4359708.60705472 4373084.25630301 5085532.5512966 7036522.47292458 8721747.13181703 4193425.25606007 3735036.67533978
Furanyl fentanyl 3-furancarboxamide isomer-d5 121990.639063673 157182.207061421 264233.444312265 159349.887383938 191707.021362409 231799.041278759 252953.976690536 141351.490948587 171403.871392269 167498.495199324 416447.055081489 320900.289180225 377275.448603462 181484.128984299 1232932.20287041 1443156.37383232 288950.839703002 229220.312090977 11894910.5052622 12600503.4947848 8200481.00203093 11475882.1598502 4574798.46171332 4027805.68013893
Monolaurin 6355415.13113204 7435386.71001844 7766518.52097483 7712542.24458147 7897223.76372572 8201598.53795913 3654258.81752126 3623241.65038329 4427361.86629429 4444001.65541312 5069452.10982793 5545169.84307459 5495507.85694287 5395440.26329377 5459177.05821138 4839624.68617105 2674614.77088897 2273324.74013943 11461628.8590961 11410586.100818 5745148.99886295 6123901.0174837 4780830.6898781 5028959.0003087
PC (14:1e/18:1) 8951064.15125257 5069412.91399052 5557137.31600292 7194894.7093491 5866038.77812691 11613574.0210248 10912949.38 15597044.1825141 2560159.24960093 5062870.78698726 2716997.56333005 5229397.82354203 12490697.9250623 13893961.5212718 3687533.96133126 2671272.19816423 4896819.18428539 8977067.0217451 3922635.15959499 8312779.7803489 2806879.05536677 3396874.48815605 2813448.2647197 3631985.30379973
Perillartine 1642470.94962208 2032612.00115466 2577758.2102322 2879471.16003452 1929322.72721655 311874.594282956 121039.383105218 1448404.93921699 2751384.34080392 1720527.39911279 1632216.00022169 1592105.40889465 5273929.04066925 13869068.0938552 5068142.77858025 4067193.7652137 2529050.97257221 4771106.98424561 4516147.65879103 2844485.66044808 368616.707483001 6718209.84723196 281429.747084973 276597.23143853
8(9)-EET Ethanolamide 6145353.50386672 7420095.29825049 7230969.84635638 6313912.69087177 8382351.80477652 8791482.79556879 6403826.42748795 8266184.83112519 10145686.6986367 13500539.6617249 2110812.81794917 4370503.1729735 4544083.85920176 5060518.5138541 3285531.02408387 2664047.21042368 6712202.58871485 6799566.07207267 1066254.93430824 1321985.20953868 201609.976545126 196438.180502056 3592104.67959962 2888804.40352867
DMK 707059.427329349 849888.023390948 919791.004317859 963012.016531993 938794.694354543 997779.05226506 781333.364498466 936136.07172751 912626.887253672 765586.714252271 740354.751093037 1022192.33362757 2283279.51762314 2177723.5393343 7488533.54383353 4186363.25469289 1618168.57909569 1575191.86309698 12011032.1223753 11866623.3221716 1434215.23755011 1851069.28958844 2761560.26947137 2916030.40107171
PC (14:1e/3:0) 2070252.93763106 1821250.45151565 1988238.11320309 1663462.92655767 2033418.3854125 2405799.08361659 1466706.68393024 1262308.17389871 2706276.10479979 2505171.68978435 1780021.62229919 1695057.52170336 3615013.09720481 2826178.8136152 2744192.25485018 1460471.43128392 1554369.36588359 1300824.52500957 11986629.7683939 10150657.3380955 9337888.9325515 10468325.8446308 5975780.36842524 5105654.53688502
ethyl 4-[2-(3,4,5-trimethoxybenzylidene)hydrazino]benzoate 4535175.31755786 5173153.5374749 5417438.77159695 5736663.86328471 5905661.7220715 6041001.99316985 7156350.50237179 7150400.75295651 9944018.73185914 9662550.94550653 10392810.4843726 10096986.0782043 4955178.85929063 5443925.36685425 5380080.86691387 5643629.03711349 8121041.35220749 9021575.64028489 4409922.51316025 1780151.43620647 4981970.53249049 4951455.4049176 15560283.3555914 13329915.4567866
Maltitol 783945.67899303 2991404.94690295 3894285.75550981 3199940.46918562 4308914.26580699 3510576.14822372 6390623.54542296 5969768.5907583 12516070.8873395 10978425.3656621 9157802.11581679 10513044.982172 3807944.23913867 3769665.52369947 6684078.27202579 5038090.87465926 7795779.06922975 6983432.0294947 4382167.91661945 4419230.4288822 5929057.70766165 5621335.93906299 13189131.0320846 10800187.822498
Phe-Pro 443628.707344013 497197.764674631 698312.802014654 525389.191266777 719671.929990769 534270.692637279 517499.426171132 404041.789559368 483202.253934974 520189.99812231 391112.801223319 438549.283451688 7156694.29651174 6468963.74689893 13654931.9124147 5370395.51158267 1453495.52137835 1960715.44602773 11934909.3065156 10582771.2568029 6426839.87285915 6597370.47688643 8540002.32426186 9505812.45849121
DL-2-(acetylamino)-3-phenylpropanoic acid 718741.378939913 1163761.63606588 919944.275647518 848365.239192468 1416633.98357563 1097242.49146302 756927.467659204 1616228.52069429 1077066.99725337 1030413.1123692 1429856.06486467 1450018.05516062 1748301.34604321 3871742.34380078 2783571.23487039 3099935.19402308 1812477.35015914 2519225.78364792 10873697.4088961 12081746.1696078 5905132.7721838 6064428.05932504 5366198.59130993 5359457.0007604
PC (18:2/19:2) 2996219.07154731 3279216.13068668 4462986.61976638 13209834.6128136 3829764.14480926 3005023.69480195 3380387.72407718 3593995.42547639 2491674.14699673 2817241.21650078 6068283.29926933 7147480.33011766 5047142.96254273 2359790.60955939 2614466.82259343 3875261.84107345 4469988.89784206 5324271.60404355 3444763.46381963 3389339.9508825 5657054.30886676 4614705.47678506 4358397.99525935 1899104.74352144
XLR11 N-(4-hydroxypentyl) metabolite 1722041.9651952 2168511.75076152 2728888.22211677 2209262.64849445 2550036.84173501 2696247.97102718 1563386.48875543 1388711.56100923 1418596.17692825 1470512.77469944 1681903.73161605 1679724.18872476 972872.400052874 934264.265729254 2146574.65563347 1524730.438 1623377.10173586 1355712.27572871 11221388.0052415 11566988.798947 12220881.0547481 10978988.1005479 1855813.93625824 1711293.53831003
15-Deoxy-Δ12,14-prostaglandin J2-2-glycerol ester 8014788.47942099 7885223.73659272 8227244.00425055 7801714.15913803 9668975.07928901 9427972.48392298 9294859.76177651 9851076.70317731 12301287.7539838 13151089.1696213 7398096.32188308 7222255.1550622 8124366.85894521 8160516.26619918 8012033.58694893 8647472.33499061 2266161.2001979 11000477.8786615 4339990.26868114 4351856.00430114 6194972.32015075 5679061.34224563 11999308.2961078 12903571.1166582
Octopamine 1037131.68796151 1129884.50607153 1668187.72692314 4593891.08132814 1355059.35080802 1165422.20219368 1846431.27652022 2147236.48890628 11826462.5209916 13129732.6559664 1593812.58790455 1426219.31764179 1647662.51392337 1511684.3827529 4599318.17246619 1837091.55621459 1389029.59679742 1408509.49912013 1890928.48977491 1593669.05562277 3663160.50942065 3133431.04529653 2488079.33340319 2108905.37535495
Erucic acid 10327789.5892207 7728124.31628803 7787707.40546058 8739559.91264863 10900887.0536415 8384018.14570711 9230699.07495311 9721690.54793982 5590275.20531801 8043453.72293763 9822535.64310506 7504078.77848723 8503876.25935047 7432414.62734764 8956420.23735851 7245301.70313895 6763193.87855931 6810340.1547238 5316406.88334528 7233846.56674793 5703334.47245804 4882533.49969324 7494184.75731108 7854483.57070673
Diacerein 9875746.11086202 10743700.37 12288738.5171104 12945895.8959373 13626501.3001157 12170795.5006153 12240268.3306081 11562269.2689469 6878144.33912944 7894195.09005536 10014062.6329603 11398069.812018 5020086.89849534 4928263.23131448 13269206.8808197 12755108.6469798 5660518.64460245 3714349.48062355 3270334.26936856 3099184.70976997 2139120.23476029 2644969.82012685 5797615.0403879 5021676.21570875
Gedunin 2400200.47114159 6060495.66518473 2812755.66416377 3995915.55461525 4888112.33721854 4857087.82068146 1280120.96878963 935184.356330815 12092302.0530005 8331282.40205758 2264060.54164173 2995226.28816184 4318173.34094619 3340337.262 11239247.3742988 1159430.99336817 7136076.57047721 7699069.42826757 5947259.19118266 6594228.33220378 4424456.95812236 8631474.51443536 2713150.43377548 5333553.56225882
Acetylcholine 1009194.5137305 3581840.27227438 4619805.72008039 4120527.05843893 4400001.96579768 3853873.38310602 2715041.95616155 3426763.17419683 3822718.3976342 4280919.81080724 3515883.51784978 3729852.97542994 8720656.19732569 6783523.78525365 6752521.03055425 8070676.52290148 6238615.89688258 5131113.03022799 6733338.85859511 6508977.1400126 9402278.03842667 12085134.4718054 10908494.4284634 9290853.93390137
2,4-dihydroxyheptadec-16-en-1-yl acetate 1493739.44789227 1819690.06315396 1728998.23702533 1812965.49414326 2275665.18697693 1825826.06360538 2451141.42928754 1860295.01451211 2383988.69226706 2212797.24653517 2206000.89025608 1801338.45360908 4590882.20348487 4133379.96589725 3627582.77762054 4022141.59992642 2831924.85248894 2221582.3107357 10669878.1193806 11612464.5812332 1966226.97553312 1853369.25866978 2383808.6118298 6305745.89182278
S-Adenosyl-L-methionine 345413.31410416 531777.130057518 261924.748011376 350257.55117627 471059.241629761 223003.067702362 616542.964031769 711828.525813565 202557.85081114 229487.996208987 599803.714091967 618899.39669576 218713.257573565 195804.961417631 2970790.91879125 3720915.67891824 189025.419201951 168588.621370633 11442270.4482034 7457222.54563829 6143503.67241559 6916834.08244935 1438154.26936859 841602.752507569
Cer-NS (d17:1/16:0) 2222667.09671319 2613140.00596799 1946875.41591206 1844336.17142277 1479842.18572825 1837601.30381121 1549730.7937142 2081640.5366796 1874959.6366274 1526778.95925841 2508138.59490228 2941555.68071997 1160408.94113429 1184318.20410361 2885640.4252935 3722213.43422492 1485099.90318511 1558868.91819427 11277430.4002105 11149119.099824 1933577.30545806 2347289.87420445 1472751.08003099 1655088.79252984
PC (20:5e/19:2) 4389168.51592478 768459.900101105 3397683.82380314 583406.290616155 1727582.73623882 6711725.7907987 3150040.88386491 14552280.9455544 922717.772945403 984269.528204088 1057480.84667061 1275931.92042844 3944283.89387026 4490891.63696981 836413.70480089 896861.17655286 735695.603377297 4377872.07409187 1008591.12558502 2908434.80502931 541771.913815066 559637.60868785 1543437.38119916 971031.52827993
1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene acetaldehyde 2522620.58770848 3032414.81616703 3729827.1995375 3328075.74735838 4330409.63298126 3204250.07427099 5663213.11607914 5144987.26394652 7276556.9266757 12513578.6639352 3663382.06564028 3568273.62904915 6551813.5254067 6590812.59060321 7297462.96587247 6180032.11833702 6404545.73218312 6116429.0153194 5525363.07841416 5659128.14833304 3918943.72694165 6165473.19933151 14198631.0046503 10205624.2839975
PC (20:4e/2:0) 1162355.72984108 1897342.45229338 1656307.80697385 1545342.50612701 2221349.01690757 1488171.22015777 705566.043106837 821113.417092745 2169511.92634961 2068074.67025945 609997.878228067 1217279.88484713 1432045.16705357 1638597.03897744 1526641.34832944 1390428.513 1157707.23707877 1073821.26979999 11187592.8257712 11080983.0992982 2391582.05345928 2540783.32850627 1948229.76339879 1659040.4752383
PS (6:0/8:0) 1195333.45609748 1675068.79624363 1655479.00009522 1353503.08344502 2264383.72650394 2299088.92948584 2111472.04905023 1836166.6425692 5262552.67818762 4480571.47725621 1123399.10830536 1299376.99315494 4415158.23774507 3951378.32601934 4173095.53537026 4099841.11457233 4243051.59401153 3483706.15907796 8153005.78183141 11334980.604988 9484276.47542284 8159834.7876081 3480559.90732855 3000117.0533831
5,8-dihydroxy-10-methyl-5,8,9,10-tetrahydro-2H-oxecin-2-one 160353.057775142 1990739.28598547 218874.350430763 188887.018181419 283374.0529 214255.0084 3089515.53188582 268328.873329264 217268.464735103 2899984.04890015 2627602.61583002 2969867.34375938 7717690.96799083 6784305.81484902 7482953.50157369 6908221.40987605 4545369.74544285 3304566.93902396 657506.924487386 4878161.77359583 371500.660288641 11650382.2874844 9938087.24485964 8715600.4785598
N1-(4-methyl-3-phenyl-2,3-dihydro-1,3-thiazol-2-yliden)aniline 2738983.16262862 2928471.93010803 3747233.52506592 3480442.09539804 5172896.74159475 3708361.44969321 3400917.37691475 3535228.93666013 7894730.7828431 12297025.7582587 5856466.90061702 6794189.33316397 2092849.31303868 2189999.02309857 3106575.49925389 3603604.60976976 10786129.8683442 6091578.77441098 2348344.3654866 4558343.94245609 1509463.8633632 4486626.18449781 9453532.38080922 10939628.5382086
1-(4-bromophenyl)-2-phenylethan-1-one 3290502.75927449 4594817.97162412 3985990.71928534 3858026.46043856 4813663.08647165 4215458.3809683 3486750.64046488 3717968.20069056 3498983.75947379 5068782.28312588 6056152.63806279 4530132.24462739 13076873.1091879 7170005.48334158 8781996.35439932 5671421.75934531 3748317.55379948 4069066.60765666 3586087.81033763 4101536.03609793 3303007.04401969 2884463.53864318 4928408.32097656 4939713.94003919
13,14-dihydro-15-keto-tetranor Prostaglandin E2 2427697.35213764 2695094.32755044 2510432.15635967 2683811.23005915 2343159.70688061 2480997.69396651 1719262.18361268 2151263.4650274 1758140.20227354 1485443.42142434 1631191.33812519 1960456.49419877 6229254.79592292 5666661.46322806 5519904.1500452 6818877.67288524 4360465.45343113 3511865.09089412 9542892.96815664 11159406.1053271 1602355.83457635 1948763.36175854 5647351.42915916 4585130.49895244
LDGTS 15:1 1342838.74602702 2900621.00121481 1782391.3915681 2667520.72671726 1839822.78638088 1618528.89606758 1765571.73420248 1605482.66558884 1964802.2156857 1551447.42208869 1725749.49062602 2297969.9607958 2675609.07431938 1453517.48661988 9893609.88831695 6860243.57470504 9452164.89928903 8115020.91241285 10982520.003448 10317375.3720744 2313927.72206518 3145215.38115988 9715007.8631661 10463144.5380976
2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one 4581364.14719607 5603174.4906223 6256762.95160753 5729986.14049833 3541061.8793633 6432412.59976226 2878001.05845167 3592369.1337413 4059938.63275069 4184478.84286674 1490803.53741806 1905671.18179998 5692221.79306796 5880994.10341367 13868092.1802212 10796728.7989726 2013894.00372979 2109320.57709844 2040681.44402795 3943572.16801384 2628789.42568674 2313813.69675564 2142337.48237679 7594314.92754749
Prostaglandin F2α 1,9-lactone 803617.666418167 1763030.35218864 1407083.46732764 1360050.5644688 1486139.24077176 1262757.55866122 1201740.92497076 1132565.27324267 1422912.78502085 1499216.86406542 1292744.95410593 993618.961213278 1181718.57478378 1762867.15345744 1667863.81654744 2597909.61789491 1392722.21022315 1000818.44114814 10919415.2606039 10533864.0139954 1996489.12046456 2965658.05934189 7660012.12380908 1463439.27799227
UR-144 N-(2-hydroxypentyl) metabolite 4310396.90983692 6077279.0657414 7120415.41405137 6132640.02809132 6410996.41561026 7224702.06052869 4519023.80687785 4890346.47333196 5086918.03144236 5439813.88370643 3910170.11504655 5214402.38288502 12157745.2034951 12304232.1470737 12145845.6392994 10713231.6990756 3793236.94218681 4346988.68734282 362630.159815628 279474.312026341 752504.260763686 720266.51913082 6426090.35485169 3754740.48063321
Sepiapterin 4075339.31945988 4862563.66938858 5610209.41659479 4655342.67091882 6947298.49466785 4973003.54696408 11971164.2145537 9929211.67689531 5663107.80711939 6370338.63038877 7570172.20930038 8388747.96995135 4850188.56387962 6106602.79405507 9954222.39542481 8826642.36143553 7223218.20190247 6150823.28677859 10859757.4405935 10215378.3541949 6549630.15771473 9242249.83352384 8437559.76298467 8149447.27852456
PC (16:0e/20:4) 1308463.13660725 1315753.88671872 1779795.4650553 2034457.62749792 2265369.01856257 12298755.5526546 2085842.48397663 2579392.062 1066973.3915637 1475229.64925763 1883513.92624144 2537771.38719563 2575887.62973604 2020400.42427391 1488613.64542173 1394513.23983229 1896522.85716086 1347796.66185873 1321356.29260281 1514824.93567328 3427715.654 3086957.98953623 2712024.26326311 1435856.6596979
6,7,8-trimethoxy-2-(2-phenoxy-3-pyridyl)-4H-3,1-benzoxazin-4-one 6262553.98849102 6820581.62266724 6675378.67096308 6270028.9258074 7300713.22958855 6828254.25682921 4603286.03205331 4160256.44243158 1885625.86464065 662610.944075861 5199874.89973824 5642414.07716681 4641795.33082872 4233326.82682865 9602145.89853604 9434384.19582679 1451297.89205654 1161614.37253501 10770054.7934437 10817036.7770287 5807788.01314924 6258478.01972551 10731532.4753846 9855091.14765259
α-Lapachone 6762023.77574287 7420979.12165776 10095803.9994971 8886596.35399557 11206844.8143206 9138045.87271435 9506929.72162756 6035873.42132443 7698543.73236097 7251385.0691224 5436725.14841858 5922773.26008037 5859296.57331911 5135230.30203791 2738905.54359294 3302068.73808936 13228409.8445848 12134249.0679191 4467190.93467479 3739535.25499339 2306214.25581057 9021979.82769607 6006926.58766485 5693201.77744102
VNH 2749379.29290071 3549800.08553244 4003913.63699546 3710904.38189761 3488227.58149191 3840038.22767519 6321032.08469191 5692518.23616976 3859351.63863157 4315094.9824963 3817584.64207309 3716421.37259386 6291501.6824902 6563617.57163966 7097284.4873351 6170779.93610638 6434746.7124573 6034266.49290864 5685129.96726719 5385433.91229372 3771385.22818106 6323816.37736316 13946589.3403927 10051508.201987
N-benzyl-N-methyl-N'-phenylurea 358641.855576178 697317.121762533 612647.540187302 458349.260241566 444618.776096083 583656.570759955 5646187.30285199 5798264.45833574 10948268.3682924 11836875.5904049 1923518.99507158 2493538.89709336 1009891.86788515 964093.401455967 2178148.6972531 1907172.38145114 4858690.31239741 3119834.75350746 1658375.22695063 1309660.29586938 1715210.71985308 2219506.84555699 10706741.8003923 10317972.2807215
(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide 6480453.73557301 9440966.45510722 8770241.88137218 8917717.5573695 9401720.35183556 7881014.95042923 6852547.77407171 7560146.93912682 9938107.95053516 9853223.31716208 5434721.50833017 5892177.69732384 9260197.97038353 8441443.80440627 8801011.48905346 9665589.57392648 8216401.59592174 7482118.40485362 10525211.1428081 8332935.32924586 8739702.62406749 8610133.25440291 7722495.20022663 7508794.13273216
2-Phenylglycine 3910448.05014492 4492911.89792966 4669196.21157063 4226874.85629993 5269490.01106876 4865514.39795345 5482967.57084338 6195934.9540782 4920395.59469282 6805575.11027122 9425544.87647626 10910698.198269 7736278.66046396 6771399.84815581 9098322.36146076 7786583.27778893 9148929.7951277 8241697.22060106 7179841.74744693 7471735.98714705 7235173.19867911 8510259.59861132 12506800.5063419 12454508.1844242
Albendazole sulfone 1105793.86036647 1305008.18669884 11508789.4533561 1243182.86037504 1760166.8357789 1350903.74788549 1397873.85984601 1289439.14320332 1252802.61766741 1352555.51936817 1462118.75312422 1917718.27468841 694267.30607774 1276901.96195387 1702264.4481958 1449490.49601441 1219768.68733749 1647071.13484041 928474.195255959 1064708.09238243 1219983.54817806 1112445.68878394 1547098.83165716 1476516.64311098
Acetanilide 4776883.27323312 4013035.29672195 3789315.54169421 3743605.15437437 3789393.50480358 4676230.70544867 5387846.18923545 4692391.33594086 10859001.3879224 10765732.1732048 6192444.62562462 5880909.63144749 4254704.58165893 6110926.61685926 5655572.00587409 3652977.89422971 6536416.1364762 7957566.94551668 3497922.43300535 4844147.07228182 5689213.42516806 5175560.57529487 12376542.0677452 9450119.78653668
ANK 3262831.24487909 3724896.27659789 4290273.75700699 4225271.86440085 5259690.56301553 4459458.81844263 3433113.74201658 4936737.64331569 6073119.2248609 6796286.8461146 3382414.55181378 3527984.42031979 5525543.41135023 9084689.00334952 5317617.1788377 4304885.25994676 7928540.76671784 5856461.48100346 1537770.5883369 1597170.88675608 936231.964773046 1152593.02708924 6167876.48095523 12322497.0388911
4-oxo-4-[(1-phenylethyl)amino]but-2-enoic acid 1961042.31561589 2485733.3738075 2786821.54901425 3407651.43319389 3325252.11318402 2769506.52037209 2986817.13550015 2373814.30018983 8467663.74950408 7183199.77897219 5796682.56443903 5965232.32768189 6138581.63264671 4782322.37005032 5242539.85234657 4706730.28979141 6833341.53803375 6895618.84857098 3238504.6635959 2879427.88354805 7611106.01016027 7149284.81162488 9958093.65901594 12282081.124504
Coumestrol 7069107.60887558 6745228.69944093 8096227.58602057 9324050.37346602 10389972.8817257 8378247.48955653 9090980.05652866 12028893.3649647 6164108.80408362 7095955.44746403 9656587.49152746 10616408.9807259 9643319.75726714 10314376.3911111 13032600.8398222 9643417.14426686 8119114.22096154 7429302.89092912 7210698.03133076 6317728.02038358 7346171.11816105 6908805.49449754 10736396.6523214 10558191.8276304
PC (22:6e/7:0) 6588956.61649987 4385548.18951495 2171051.97689672 909575.572176589 6038793.89164797 515888.581862076 755304.860402362 3765842.00795252 6269807.91573255 834517.434570457 6672955.25252204 3847168.51119803 2746679.13570396 11549010.7010867 11401728.1801577 4088290.98408887 5792972.42811351 1683684.97771946 634074.742928408 5264801.73928357 9288192.35472689 9800264.05385852 7604243.46370115 7881671.48063136
N-[4-(cyanomethyl)phenyl]-N'-(2-fluorophenyl)urea 3088290.17602423 3401198.48522537 3861886.9610025 3881532.86514199 3077962.62304483 3894531.27238522 5500615.88300107 6717774.5862672 9839964.49273658 9485606.64259434 7272331.55508557 8233251.5229288 3307239.69769672 3839589.54231509 3604557.43504631 2897266.46335169 7129133.57853179 5959126.12823929 3216983.80854957 3335932.60345422 5776699.97834851 1429889.798 13287590.1433216 10101537.656488
Normorphine 4736622.14042562 6509887.82797178 3633333.33377289 7340584.72158543 7286499.34413241 6689580.05446122 3171710.10545269 4142420.44727079 10159041.1764968 11313441.8625923 5046256.16383904 5174539.11116302 5586229.74253572 4362035.49305856 6273933.0693201 5966653.16201917 4256231.59543253 4486862.60019938 4444537.77239764 5213699.82137901 1758896.45906333 2659588.60691676 4391158.15052199 4290623.4075453
3-Methoxytyramine 925408.046792403 1390199.38212167 1305165.09393018 1408684.84634489 1300829.12117528 1149722.28539412 1384350.99492864 1045490.18456101 7027568.93230852 6818254.54564979 1991001.45754539 3258006.04038935 1589860.49085103 1645832.41414411 3712224.20865713 4482120.46164251 5110950.05436288 5163144.81383861 2012051.66857366 2100352.04391652 8262699.61004988 9119828.49721799 12737136.0423449 12071065.9953375
N-Methylparoxetine 2934310.24486384 3388974.89332151 4079944.1044643 4369129.5381362 4373021.5396083 3377156.24056583 5850615.27423005 4964073.42550772 5830865.27165755 7417932.85832568 2577583.76513464 2957897.131 6923088.50235526 5821009.58202553 9435173.60527484 10791944.7785626 12185516.4110723 11866311.7928503 2236704.40593865 3591819.33316474 7836054.20812425 9482113.2262466 7965800.8880654 10095824.6455753
Melicopidine 796414.712533969 856742.640720785 465101.24955765 682992.795579517 642112.698985801 718521.195169159 3587781.12699151 7945570.00701061 902076.773112581 1760377.50425591 6119656.43255679 6774862.71205895 9062741.43714477 8328790.97553442 9383451.04066043 9224582.28122911 12250375.9788853 11002249.4046554 6798624.42263055 6579510.87094905 7529114.60044157 9715777.41478168 11983302.5813692 8919159.4141781
Isotretinoin 5130743.10778217 4281523.49507491 5574100.42320161 5806492.47036395 6247744.76385113 4755598.80388782 8066373.14252412 6642186.2453608 9525441.24707769 7922162.8226012 3242910.51889531 4076722.49529105 6123074.29779954 5513936.24883325 3365540.71348197 3499606.50750983 3027002.06460377 2984449.32837839 9301406.92001942 7936386.95563674 4144075.77439266 3413583.57349324 11881670.386113 11822733.0922321
YLK 2032037.32848287 2206205.5343967 2567924.52176107 2562643.52552431 3071490.32782913 2755042.1220926 4372280.64299107 3712985.42074145 5186414.83343672 5081399.53563312 1568126.74890676 1284676.92289976 6948222.52779244 5289420.24797656 10168779.5894089 8920026.65961127 9710289.26860043 9540758.51737985 2169598.55211052 1661004.30611957 10188438.3698326 7313450.10322859 6534529.27204307 8009148.06353911
PC (18:4e/5:0) 834593.896871318 453331.341317952 421007.249691855 385823.906614968 434901.84633581 344818.831821533 330800.436972737 281443.491569633 467017.721051737 504647.114860916 725211.992880442 299251.1002 1248182.85441344 683885.11246975 389019.142661661 337330.11685265 496930.988667565 259007.863831555 8321457.1400525 9960302.1403596 909457.558767078 898682.35223079 2137826.29309643 1215825.90284107
11-Deoxy prostaglandin F1α 2357621.44525227 5553904.36001351 6061445.75514046 5513249.88004374 6903398.84056346 8560119.58042611 7605824.70573705 3787462.4433535 6013628.48960754 8716960.54777205 4527915.60198804 4826140.80659276 5485068.39890039 8824363.29984761 8294690.66466502 6823347.52201846 5216847.53402566 3931447.46185259 8783698.33830452 9262161.93251729 6813724.69206341 6076512.99457371 8227571.04293274 8106741.35142595
16-Heptadecyne-1,2,4-triol 113928.873477559 123901.966237306 135385.233385402 130762.089013485 145655.113169209 136895.7994 135756.736932444 130319.353527888 131449.657321288 138249.63130304 119550.976369309 139953.159345883 160984.099757897 151326.675780452 147900.464419811 130748.993114682 134942.126477779 123373.592099885 9112185.69873405 9860905.88361031 963048.130409967 1064255.44182271 145299.808821531 142148.174977179
N1-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide 2872356.81033629 4307977.03978113 4229261.65899578 4159013.71575907 4795665.51030794 4895513.22795232 5425490.01401238 5419529.73045732 6204937.52647233 7342687.24236795 3893257.83083275 4352580.03199635 9689369.1667403 9742664.27623205 10376588.0063042 11445023.8107781 2313580.45851298 3678757.25412448 6888071.55349963 5885383.17651968 2682625.21990081 3972205.34064116 7315838.65706736 4958690.5495878
N-(2-morpholinophenyl)-5-(phenylsulfonyl)-2-thiophenesulfonamide 2380319.93448988 2163449.80142656 2656852.22533315 6251349.13952614 1593922.88600606 2301728.20223967 12149607.8869395 12068454.5821522 1770323.6306737 1580049.34869537 2037099.0628501 2280526.89808037 893761.044951405 1141887.20216097 2722254.32267572 3221370.70290395 1529952.4073366 1239808.81353302 1248746.82466175 1738570.01116999 710826.321920523 662647.931801203 1168905.66201663 945826.746629045
cis-7-Hexadecenoic Acid 1729268.0459733 2187301.42186142 2011379.697 2290413.28401221 2613712.32039284 3086578.85764044 6644584.53487366 2529350.51830941 4228669.89192049 3696326.50666503 1277952.61795372 1801434.82451622 3162138.64365281 1658972.41766727 2556311.17977803 1716817.00675319 2186310.63636965 3150535.02972446 9457136.5270154 9769295.71568687 6922692.01452947 7088131.60881662 2325249.14218612 1993156.97702393
1,2-dihydroxyheptadec-16-yn-4-yl acetate 4428282.47216809 6107067.28003662 6195583.73580109 6159110.16436699 6028792.51026027 6034136.13612701 4899323.07934103 7159971.5537111 8063493.74221285 7112174.26110616 4641330.13240025 5554361.92261052 8045306.75539558 6240955.03591628 10271735.7587308 10332919.1677486 9239236.65529579 7251952.7356553 7116956.18495173 6586319.28506794 6124205.09499214 8996446.2269515 12503368.9935124 11357425.877232
EPK 649931.978465063 860959.573910758 1013373.68936281 839136.358716059 946831.041696067 1156298.85043365 1156886.99917754 1176167.58493181 1848698.05234659 1603209.41102413 939627.070657686 1002709.94855707 4030210.10434946 4463367.55463766 12164054.0897725 10140647.1736102 3157354.0815445 3572596.12967808 2221291.32582882 2184484.70902648 1571403.25957418 1999020.76076714 3882020.00454762 3951062.9318292
2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide 2137981.95066472 3709377.52853945 3498968.84522393 2524406.72043977 2487251.01734194 2844803.44486126 8096533.91000983 8005786.27779455 2902979.87289471 2286589.58942772 3363213.5664461 3451305.56477174 11331542.8496128 6647409.84998795 6908794.09039981 4098038.64334557 5476443.14617992 4660907.49536928 3729694.42899916 3947306.99443642 4467174.94526884 4031086.12542355 4611792.09310224 5580371.09855829
Nicotinamide adenine dinucleotide (NAD+) 7774226.6200872 8445987.964 7038178.41341937 5445341.08246661 11720967.6827171 9510820.93785946 5982866.46321513 8010338.4421277 7859464.00519522 9368924.89639978 9672230.25691116 8913579.18477692 1678591.21050537 7773134.95618195 10499593.2602752 10030081.6979424 5094649.13857096 4723500.6624049 6036018.245 6461388.06045985 8378794.33326591 8133177.47100334 8003679.97656117 8636226.55696332
1-adamantyl(piperidino)methanone 4825270.38134188 7826857.30900032 6372860.24077375 7538246.95392846 6952582.05235679 7060035.41382958 4387711.98105984 3093668.48193783 8289435.23640279 7079062.67689626 5106055.05439846 4617244.8373571 7631310.06448148 6253764.03621435 8060412.71380828 8293410.29392297 7633192.98710516 6087883.01180321 9241288.06597321 9603818.48291355 5998028.2380398 6126836.48704871 6250352.71127933 6114473.53085636
L-Alanyl-L-proline 6508575.45102511 8446721.32999867 7812519.58298388 7214580.93826676 8305253.41708235 8135309.7682886 7477149.38268993 8048099.25045558 8344110.59737471 10501053.1414347 5887379.98715986 5855955.36074428 6299394.31891957 6159658.43488145 9421544.9033719 7429568.82694701 7918566.14315472 6039305.92669195 6997768.61247118 7517368.12416397 4190366.66862683 5633902.13016127 9455186.24220572 10383505.2887278
N-[4-(4-methylpiperazino)phenyl]-2-phenylacetamide 2232050.12606491 1996755.96482404 2705849.10266841 2729021.2053189 2690274.99899719 1975004.96970394 5584387.28974845 5386093.80365015 2535365.45379167 3228613.01976189 5164219.28962171 5176947.11200165 3227651.96429651 3161347.68976919 3447823.16831891 3223910.33914721 3131994.65066325 2899418.9952299 3021813.12927708 2424447.44067746 8901560.4435926 9859776.51853955 4421405.32898887 4113621.82827574
Cer-NDS (d14:0/16:0) 6161717.97549492 6820623.61840313 7332216.49018461 7347013.9567508 8476475.08274978 7056674.83650757 7403832.05172885 7176091.69425652 9842093.16239986 10360443.7757108 5244948.51922401 5885850.70634581 8947390.9718041 8545918.81985988 7064975.83383793 6735798.16260928 9042178.88445331 9020215.30967835 5771311.57302037 6257059.72934531 6431304.49913282 6356380.47255926 9963822.12776903 8669190.10176255
PC (16:2e/22:5) 3810756.15556396 3517566.16295716 4079221.64707084 2465081.93306775 2912529.09386139 4565457.03997464 4350590.40616449 3923145.79881944 3929387.3891629 3191739.46618405 2449215.78669065 3514735.21878872 11123898.5680117 6738304.87623873 3543134.43559544 3518760.07266011 3512152.4775358 3306504.32781788 6965702.37484688 8248202.23672697 5172693.13760403 5656751.6504933 3496100.48225199 2249962.52295056
16,16-Dimethyl prostaglandin A2 468585.751337387 640827.351509924 338017.791823823 356243.180705755 371827.386939247 379732.992199283 344522.739545677 330344.232017431 323259.364381315 357471.569066959 314424.657496998 790048.773986681 295926.921285533 279487.586276298 279196.332334136 282421.999076365 321881.547772704 242274.822485058 8925774.50631282 9506727.55842919 349494.353261506 343307.993572494 257007.232644304 353568.561827343
(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one 2958675.00988369 5216808.94225903 2300310.99237314 5814735.18290595 5439074.32348699 5021452.19502139 5609910.26239282 5053090.41533491 6794014.63013608 8126553.28895199 2987052.29683914 6111102.23462082 11055366.9678892 9847804.89488298 8076831.02236054 7966634.99043904 7918170.93154793 8909648.82350859 3137003.48791129 3105613.11443089 3682969.58901918 4964317.67498973 11263630.6317588 10577505.6179453
(2S)-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one 1141302.78387039 1649009.83888825 1908979.10208662 1103798.63114454 2076431.13470603 1692845.38649867 1077061.79348354 1347828.39334204 4709464.9394524 6349966.89978651 2235052.43227273 2976528.17173544 4702571.72617253 4687809.32055279 8505650.12800212 6275136.32994014 4808102.01803379 4546005.30981479 6125188.72682762 6303355.55559501 6483039.8482436 6327585.78978246 12087708.3937477 10937596.5952805
Cryptotanshinone 2641177.03087201 3371233.90066821 3066032.7496542 3192687.47942789 3612011.26022984 3074887.81442595 2696257.34727465 2768820.19653038 8488916.86919338 10327096.0716017 3494944.15267761 4327067.91421789 5181172.91146657 3892055.69396085 4781908.02156957 4314763.43897275 5781848.54686531 4620341.28097749 7012126.20260213 7023363.13224664 3816674.4783333 4907760.73802495 6960732.48108539 7107367.60258706
(±)13-HpODE 3934651.16034187 4999838.90514853 5348305.43963743 4517683.05614281 5383477.49838716 5851901.88260954 4646756.91259077 4287231.41437036 5265619.21355927 5161080.72775284 4762378.84494011 5088818.83411776 6755000.49877068 6590107.20339207 5735719.97208585 5675825.74617848 4422717.38803945 5590648.71047226 8558112.15831291 8152736.28150179 9588988.73909502 8168413.46255575 6450343.39477592 7018277.96244964
Octopine 1809155.3650658 2119094.57622224 1942594.13964591 2232835.22409232 1763998.30922223 2793711.808 1702943.36999785 1782377.68666036 1884027.53077704 1584159.15882094 11296533.6214064 10472435.4290528 1696488.20350893 1662915.35988037 8350049.65129079 6980989.51234531 1768462.85855128 2073507.56961076 1726276.39936377 2133940.55783303 3920560.1611234 3087130.30105047 4333934.29848276 4330196.24937121
Oleandomycin 932489.05718409 1368835.01240901 1280536.12152364 727349.767250579 1105781.44116488 1621160.44349425 917341.776307394 383037.981184228 1159256.87801006 1537591.86576065 992522.871934509 1249259.18513481 2411177.92553639 2025446.75364049 1597463.8891888 1466593.6728372 3295073.95214424 3194745.64152157 5785985.31151894 5910743.85690647 6344416.65869279 9520687.31009788 2075203.65539906 1898626.64263536
6-Deoxy-D-glucose 5173331.45440393 9583440.42457523 7429631.20476223 5441059.03035285 8000280.65972667 7560978.99138136 9004040.24288744 6394810.08716534 5657821.78900267 7813944.00440933 4481740.50267716 5193745.63652434 5562479.74938597 4953469.53027853 4224524.6526689 5387380.53725988 3362152.71974506 4071918.96073439 4848445.4630388 4746713.01692296 5921091.20798518 5479357.81216216 4699589.01796568 3528722.47334939
PC (8:0/8:0) 785624.541435545 1151302.61419826 1363106.33561953 1039871.49805319 1405356.57405943 1431948.68372957 739546.234494985 1090575.32160153 1719099.42240504 1692010.69285001 932279.967441538 1130664.40394485 1589588.45539001 2057642.77303966 1248020.15348782 1135361.89725699 703848.999510095 568223.979412122 2266781.86423055 2583962.18384049 9332687.86511146 9426186.56219394 3016199.10360445 1955861.43588059
N-(5-acetamidopentyl)acetamide 1504361.8147757 1652028.17292054 2388999.36928938 1924515.49704944 2134643.42291495 1932315.71144522 1038562.05889662 1140791.15017698 2580689.11532753 1821614.00796946 1374683.54279193 1288175.86060357 3255385.35642096 3030175.75909811 2698925.81117076 6223337.40960855 1731055.01454821 1629453.7413942 8947020.39248271 8574002.51031301 6919473.19962636 7241367.93412358 7004958.95223633 7167445.78802521
(+/-)-CP 47,497-C7-Hydroxy metabolite 3179803.0695581 4091170.19815208 4149730.48418954 3161959.09688281 4363368.26385686 2086609.75751963 2666733.24181702 2603498.99230117 8142508.86871022 5848610.04296208 1933920.59904601 4824069.67604119 7374594.16524632 6985519.54255626 7821157.35811417 5700655.48964901 6723965.78523673 2943456.06222126 8041937.99075059 9024986.74386884 8065173.44332425 4415086.04853684 8074190.67787876 6776157.65147841
SM (d17:3/16:2) 1041747.75016819 944821.305355626 1489755.69942227 971847.82351746 625638.858937222 750646.309594178 412604.698022292 640724.849423778 761586.719088191 969124.897500676 537026.193142179 3215841.8255581 4166829.77380204 1009627.71500528 997492.196166177 801124.585594113 2516000.05025651 1890247.99415991 645134.936047219 591628.1652 6289393.2992168 9332268.85408053 933956.234121812 384951.974395243
4-Acetamidobutyric Acid 2094934.5747338 2813179.58386537 3430776.9043511 2561063.49289613 4176582.28193867 2384958.24217333 3545596.63921247 6442181.80527621 2643099.44280709 2864078.81215662 4162645.84195667 5610140.77566939 3572556.45281996 2953074.37085561 4062050.54386802 3281941.36031458 4915983.42198868 3491887.43984137 4285080.0594789 2414534.54490854 6832671.57222495 9330944.61364397 5549790.81125187 5190284.48987851
Sakuranin 3748702.03893447 3583272.21595842 4278008.94520355 3883265.80534942 4512697.78051028 3731765.85611487 5653017.80633886 4850340.74117437 4170256.79603489 4547062.83492591 10779738.5763681 6957213.49577201 8344800.36112087 8606945.76505749 6600511.30030076 4721092.98991141 6549567.43530938 4040970.71031806 4873086.5361454 3824529.96287236 6845498.17397423 5478689.24592409 6368555.87 7141268.28114551
Nelfinavir 2509302.94740777 2729016.29652406 4111897.60121509 2909850.98666392 3036777.43786222 3336900.09222758 5341156.8347816 3536479.03748309 8976162.79069134 7438197.88389753 3265078.0320467 2575418.13279295 10441127.1448857 9718578.88445893 9603399.84614673 6070010.40373352 5488940.44213104 6076823.92979356 7699156.34251854 5484612.48873747 5890663.48879991 8463943.89253183 9528648.68198688 8107747.19351141
Dihomo-γ-linolenoyl ethanolamide 7250112.87718947 4615613.74580075 5863622.54059961 4838333.28159387 7476068.85501967 7903304.78865209 6859935.15538006 9742120.12147412 8189450.03403047 7783189.85511515 6654143.15262029 6792723.7 8482959.8975391 8308142.90038971 4919324.86832558 3986182.20254923 4446732.65911721 3100327.8916241 3202970.25418922 3155603.34984006 3959796.91244802 4067057.10678323 3794362.17293368 3297425.67859873
Shikonin 2404790.23246256 2833141.02503792 3794895.60126567 2864534.69921844 4074816.38374546 4305212.98150164 2293443.18870754 2974383.05355236 3331902.80784286 3844141.96210065 5238126.1854734 5118810.91493576 4078374.6953918 4666641.97217567 4050705.47533988 4860308.39891451 3981836.44680614 3244803.85719171 7158724.05632362 163431.728436176 9068886.52486584 8129306.90276965 9126582.95710861 8186419.94682152
2-Phenylbenzimidazole 1109478.08437405 571891.792256033 1495574.46257276 1057715.31864768 1477621.83922566 1416749.63077903 2491293.67253943 2369894.3169239 9164056.78436397 8767987.94921933 1851245.4124496 2380919.60521932 1663778.54828091 893578.088475984 929563.925512907 1410302.29552456 3559475.14320127 4139546.52324962 652049.560964369 633722.189069084 774341.820325732 681643.970070643 5772978.26762751 5429634.54381282
cis-gondoic acid 7605337.60914569 8958827.68614946 1028101.18699049 9658420.01155042 9220155.30456946 8471863.0899759 10224034.158167 8296307.10690404 967337.597905693 249319.166333836 412961.008384485 4201811.79534251 242112.553355833 251283.912771056 604847.503145668 662333.752443473 223199.153851071 447234.605604602 156832.020206304 376479.750502403 2657594.72195316 618405.822572407 463965.889268997 313264.899465299
ACar 20:1 1506988.1581185 1115229.97292245 1376777.43289472 1674407.91200274 1946938.09571403 1793508.19769346 1858521.71814186 970685.923288352 5346379.10704508 5656809.31934944 1794292.7420306 2735864.97569563 6014142.16348827 5941111.42727497 7856969.49567527 7277955.1387547 10301975.6236897 10197646.4420341 951966.186722702 1050255.25518431 2614416.13587666 2382850.13729104 5001316.22407564 5331114.49029524
3-pentadecyl-4,5,6,7-tetrahydrobenzo[d]isoxazol-4-one oxime 3124628.28367945 2727712.21770123 2324407.11307237 3103577.87534969 3857431.3403571 6748803.06026364 1194331.7583048 1902871.30407241 781178.102488189 509386.9474 283437.350991783 179548.276584592 6179121.11426514 6842556.35540518 5405536.70384135 3872764.0955766 2483675.16365857 2491634.36952335 7949960.12412089 5988837.87337885 8969528.22728519 5436846.60126103 2620082.08499462 2096740.1282027
Natamycin 7603227.61961382 9060545.06553276 9449716.9476217 7019059.20745062 8116200.53082382 6246467.37456552 8880183.0711119 10242667.732872 5428256.4389093 7400698.36852685 5248046.35463111 9364782.75781488 4771037.61046768 3813696.97431144 5596972.64074195 4285536.25967169 7135480.64889356 5681338.42135164 4774182.18646668 2782015.83370474 3890920.89762315 4700699.45903034 5067579.21636068 5863335.52995891
PC(16:0/16:0) 4881212.78206928 2845841.2280315 3396954.48113764 2670381.27348785 1978916.77855157 2089353.75306387 1864198.95929311 3198595.14446623 1809309.10520662 1788119.41624149 1834514.6403743 3238651.50270524 3869028.39727206 9263053.35073816 1740530.51602719 1892230.12417913 4643773.80314242 5505881.1336721 2827183.33919839 5090932.03163104 6975148.63205634 8991036.20925321 2845092.24138308 1448177.22233997
Enrofloxacin 1377912.13598837 1850472.68717182 1711540.92631445 2311103.16022141 2555265.096 1660802.99286695 1811686.41932133 1647416.00998555 2898056.89096186 3652005.08220174 1770824.06494808 2357990.26985594 4053747.90187919 4312567.11173527 5139406.27443761 3504469.25622719 5292090.92095292 5673257.96291517 3633264.9450903 3205349.92717656 8771919.99594057 8004356.07690915 7646885.90561274 6221242.5280783
MNK 683514.449037016 905445.997894361 1554653.20127048 929673.234542442 1287851.68281939 1191170.00930556 1199295.80449869 991368.948762302 1944221.6609648 1724599.98121354 1403204.55552825 1178070.88744088 4238454.06942984 4003299.18140944 10139774.7057693 10003363.4970965 3329715.36548846 3377448.62046616 2208455.06791836 2804358.28381857 1652598.83921922 2102311.65596162 3833969.13803442 3227930.6359241
1-(4-benzylpiperazino)-2-(pyridin-2-ylamino)propan-1-one 807794.307260193 1121147.06014537 1307877.01680333 1099899.30661485 1473700.78324743 1275951.57281701 1685577.99234015 1957738.05009681 1468174.25453648 1685208.21171818 1948487.13562459 1843597.2629855 9004827.64106651 9513586.50593718 2315823.10845084 2251783.54253798 2807570.23558321 3013923.97673139 4340168.53551443 4028616.71029354 3195937.63243268 3637106.82358292 7569769.46062806 7223077.0818792
5-ethoxy-2-[(2,3,4,5,6-pentafluorobenzyl)thio]-1H-benzo[d]imidazole 2110164.90571097 3428340.88896453 3205959.20295577 3447337.43209171 3440166.36174993 3004287.86463006 2395033.55550189 2345033.97617878 450062.553908852 544498.956402187 3648021.15565506 3884996.47392866 2931882.14121889 2393445.19392232 10590613.0281475 9737498.20198618 509372.138311998 600175.757976981 7366239.48975354 7357174.94215943 4357043.19726133 4307406.32462623 9761161.66996497 9498999.31856504
Pipecolic acid 2352205.37013103 2707675.09375189 3076794.68057979 2815628.68456077 3373816.95938375 2551667.67517336 3443357.38279094 3565275.82064841 3212519.64400233 3454294.59252807 3207527.69245882 2110168.7977999 3303065.98392698 3153123.71101783 2713592.85744305 2231241.46476258 2749765.94834626 2622217.90936011 1836171.31639901 2788236.48523142 4556129.7561625 8737906.34633774 4573778.5792329 3745595.16992069
PC (18:4e/6:0) 2272064.69520045 1944880.98420468 2839039.83727079 3048795.41995125 2597584.65730607 2975276.90431003 3285866.57544741 3043488.01055441 8266294.58593827 9259260.44556476 1814088.03221918 1035985.95754705 3278577.90822207 2570704.21493862 3994604.99942202 3560518.30771041 4038772.4819607 5170941.36835673 2021172.25365296 2591201.66551652 1326967.13451762 1041449.92650655 4492406.29892594 3909728.06480856
Benzo[E]pyrazolo[5,1-c][1,2,4]triazin-8-yl N,N-dimethylcarbamate 3011231.31879415 2937217.41372032 3617865.4990226 3851337.84038091 4542554.91549487 4265875.10484775 3673163.45984957 4479130.68244752 5945550.37747613 6128962.41567474 4330744.11714819 4787536.72005636 2210779.5914337 3057403.64546642 3925635.07227722 2978708.67112802 4870915.8468682 5217911.93808308 5209656.71802519 5270719.04052412 4487097.64719459 3991291.59278564 9843852.18862653 9885475.43951093
L-Leucyl-L-Alanine 3419004.93963064 3094783.55889614 4471947.07367165 3850585.15428992 5196257.9252334 3892535.77063481 4510010.45323675 4835294.3645558 4112330.54389378 4281980.27996028 5340224.5935266 4790289.54177426 5465607.88767958 5476966.11652201 9504171.04462718 9815116.28404827 4756861.29439628 5981720.48793588 3841747.19145222 5274803.68632334 3642504.97343157 4866392.16931377 9506205.51790072 9142616.17222187
PC (10:0/10:0) 5918971.39005446 5163478.09773693 7469713.79444926 4811484.74897388 5636549.42710195 5991429.64821809 5760215.53548972 4815567.20922702 7249287.47384083 9221861.8862238 5139485.15004384 6949394.79345862 1679851.27637901 1609457.00710669 969480.803883367 1055386.41198558 2766971.47903845 4309317.17924765 1169050.35105153 1011977.06901058 771458.445187083 648671.722665303 1295054.13148901 1121923.50150842
Arachidonoyl amide 2115941.46061819 2800345.60722312 3261508.11324276 2792338.56712958 4112567.38402473 3254858.50004905 5553125.00219356 2962301.34347655 6646193.90031149 6667581.42133904 2424931.39617952 2391870.95809178 5127936.5840609 4206603.10148076 5294881.86318857 5519532.06435166 4879007.95078174 5527862.66560906 8277752.61745771 8115570.07400202 3929591.72889676 4872213.28113303 7431163.83278038 4492262.2098604
ACar 20:3 4447435.85554272 4887378.79140068 5191987.01383527 4364014.55316754 5693109.18539712 5637379.47829396 3861468.38765887 3752932.35859967 5797716.31781105 6535322.84598719 2118391.88737772 2506076.13806092 5449727.4304572 5013957.71617485 5835216.40464049 5458605.90409807 3621113.94703142 3119042.60257286 7389971.67808132 7512369.04705548 3910060.05328667 3820255.39083655 9944725.07031711 9787413.87202364
Wortmannin 383948.53690315 525109.753509087 504653.78154257 668681.484056977 620189.473817315 752232.226438311 512070.577661708 528104.5325 1818858.54769591 1852550.95525313 566273.769762412 583422.528223034 670541.269180496 655432.008401174 811530.334426778 863217.899773673 894217.07760507 736775.500449113 8175110.53677432 8010412.09103982 6556933.29590618 3773207.95872957 911895.47467123 904942.823954691
2-(2-acetyl-3,5-dihydroxyphenyl)acetic acid 2437742.53828687 3385110.90421877 3303876.63756216 3587336.70260635 3774668.48555909 3983585.16393474 1190009.80959968 1075116.98869821 8541337.14053556 7926927.14165598 1824536.66884045 2351681.70157229 1541204.57845663 1765297.36175077 5956285.60407896 5992253.56698833 2329570.27652184 1956260.12541005 1652473.01875968 982216.302192302 665720.647273276 1472020.25786453 2729726.99837488 1646878.92921366
3-(dimethylamino)-1-(5-methyl-3-phenyl-4-isoxazolyl)-2-propen-1-one 1628163.95553089 1824613.53959672 1583042.00229502 2130087.33610354 2256920.79717954 2200368.63773152 1172762.7900723 874169.127242123 1359571.71027582 1365618.0419389 1621845.75175479 1393774.44276892 2304735.64452469 3010811.13932933 8514148.13894085 9644676.26836919 1236869.16649955 1476534.74673466 1803370.13997218 2432650.8245206 1626452.5504759 1647085.77054715 2425357.74280026 2370858.14647326
Stevioside 2901866.01453956 2912632.01329072 4534645.30338478 3432219.09938595 4488860.62738488 3482751.41577739 3190231.97952658 3218906.85847017 5488873.3800869 4812669.05816274 3053225.02303858 3265960.56551243 8495972.27051481 6362004.32773693 10337339.5445266 8486839.86870728 8399796.33422621 6944365.69525384 1730748.50683344 1713406.58263494 1898513.6683521 2816013.77232957 7501645.7825096 7037188.65996773
3-(methylsulfonyl)-2H-chromen-2-one 3554987.47462389 4053923.48966014 4084549.9401898 5820868.83012614 4653346.34512823 6269342.0147241 1666474.3069559 879505.854055932 6898129.0516618 7605040.43832692 933066.503736991 1008432.09909623 3163923.1805669 3352694.02364263 10333280.6456786 6897346.94347377 1560745.21728317 1390176.85227449 1177026.9273628 1069190.67636698 893732.62226414 926658.369734111 1687067.533 1911031.5795999
Mycophenolic acid 2873355.28352536 2998448.39930957 3553942.00175072 3392596.23179329 4022036.2942615 3481435.88887818 2346176.23577818 2393131.21179323 6506433.06148235 9001770.15925536 3477834.41449177 3760588.44166123 2272340.42300257 3805693.72438057 6240448.60645387 6212884.74311486 6700353.72713057 6026162.44999987 1065051.78822426 1794310.92898793 830916.643001994 921028.715825893 4554382.82899615 3490594.43961111
LSD-d3 1797529.17197027 2190271.67667618 2424893.33953097 2005815.66808788 2222730.22746162 1998436.29905932 2718573.58890047 2116324.56336049 1276912.12591617 1119816.83029324 1833629.82376466 1876013.84030265 9064364.43864657 7787132.7134204 2765560.77150869 2541981.92613441 3483374.59853893 3214571.63142257 2162018.76789851 2888602.42670293 755513.999861481 571261.708938729 7877994.06618972 9593806.59777407
Prostaglandin E1 2326344.47557049 2304406.9594667 2989756.59938278 2723975.10274867 3061109.95533644 2917798.31433078 4152447.23892061 3664067.87579841 5134895.67908324 4739351.15340497 2578247.51875214 2080703.25448537 4396627.56245297 4647910.40039911 5598643.4986005 6038711.45676749 3648860.41585909 3176067.69340119 7284590.24657694 8033512.25374089 6346023.31370506 7261379.46303116 4802814.34177651 5170595.50747113
S-(Methyl)Glutathione 4187771.11105488 8354918.0392646 6329999.78101012 6986420.92013926 8128486.95036316 7149372.52092603 3661779.60927642 2796175.48890472 590054.786368907 494409.631610602 3597817.92762866 3612311.27345333 3737028.27179124 2853644.52050105 3619505.89099619 2744992.93658587 509692.904248748 512537.556483599 388655.599303363 401782.519364702 554134.850871569 560159.716175168 611779.071753002 490336.711236347
4-methyl-2-oxo-8-propyl-2H-chromen-7-yl (dimethylamino)methanethioate 2146662.72911074 2574869.53899215 2759517.00302168 3587890.48169745 3517775.62179089 3414616.98614584 1011571.16268211 1037329.90402167 8205705.15005642 6930865.98364548 2672221.05928961 2907970.70566991 1987272.43117474 1898536.27769745 5090423.11992154 5168973.44783235 2574244.82107061 2977348.53362961 858126.12698451 871022.398070094 1323274.12369723 1157206.12867124 954015.347920391 910329.547931606
2-(14,15-Epoxyeicosatrienoyl) glycerol 3590697.11368762 4165603.44179126 4161078.71466312 3985312.25746202 4722846.461 4278950.04876056 3705101.33146657 4406216.49351442 5184345.15165951 4831106.53688286 2296930.56488477 4208664.41641049 5753089.07603457 4738438.78707747 4373177.65849807 4305507.57647107 4223001.93546001 3701781.74945661 7815977.2372272 6809703.71086825 2987909.74133429 3198284.17576091 6753377.16935229 6616932.87529959
tetranor-12(R)-HETE 5655456.11080502 5721629.5401659 5836462.31 4998707.94715339 6163474.00048155 5241086.15622558 4894911.62459527 5071482.22438662 5781592.38608434 6777054.14386618 5429754.1153029 5991500.21356301 7548415.27389504 7580368.84018685 6411474.60439588 5343266.94717944 5312725.31919864 4483839.20765007 6767785.31389735 5892568.83078022 7233728.04480547 8151935.3891752 7977784.84701195 6889455.80449284
1-[(3S)-3-(1,3-Benzoxazol-2-yl)-1-pyrrolidinyl]-3-methoxy-1-propanone 3129483.29322984 2772547.49190369 3189719.26977928 3216978.10701858 4233912.71178865 562395.917049713 1874111.62103562 1595749.57101129 5192765.63152477 3261958.42364115 2182873.4289628 2897245.0875936 4027476.14216861 3465891.5167774 5142239.97302206 4912203.00291294 3003969.43850637 2666671.70069677 1108411.74252723 5430187.43864407 5826678.55636774 1902854.92057026 10002510.3309817 6435815.63200017
PC (17:0/18:0) 3352167.15659052 4504853.36983115 3928010.04674352 3227886.23148381 6876831.86311532 5332141.35383236 4244177.19047469 8884208.56819656 6027889.38431929 7712834.21849807 6156266.05690162 7756216.65475375 5726803.71438792 7452915.61152094 7418745.87940452 3533220.38928116 4498941.89867819 5284806.91300025 2566193.71728267 7731764.19830408 5881339.76091019 4948652.26140978 3092990.35085373 2296902.9859406
ACar 17:1 2433359.49418341 2652756.55891614 2825944.92993605 2969961.00695077 3456829.12197832 2548846.11280044 2252828.51069472 2998999.66086436 3403926.31072028 3281981.14087747 1491019.40414262 1881518.62938615 2560308.4686114 1980852.43837122 2075827.97865108 1889505.44902143 2003284.64765663 2312360.30838416 2541860.64735393 2988351.29137412 6224400.6582543 7967588.10108722 4174505.76524444 3480639.35332938
Glaucine 1174828.77900637 1997047.84383046 2410494.40812564 2088200.88001081 1867741.82094761 2020599.30017453 809801.643303076 837744.924552117 5324097.33076795 8441316.49516628 1708696.80429213 1712809.39328803 2270955.13481714 2497593.93317516 4143469.10643326 3385710.91854827 3000257.6892049 2889152.06266793 2281384.06240675 2058881.9201667 1441266.04272118 1517464.60732375 1338024.58627485 1706771.95542917
Cinchophen 5351395.60563238 5294387.52584231 6012928.8391327 7755873.15784951 5403353.55900389 8098392.45640659 8343098.78380569 5466192.93256985 2224463.31897265 2972620.22011534 2249686.06546303 4979902.17648684 3483358.77100392 3502608.97852546 3214884.27670881 2507523.97901696 1774361.14260679 4195669.30544087 3030769.87816872 3615073.05147777 7768921.49558698 5786919.30972931 3454095.76786176 2149630.94030616
PC (16:2e/10:0) 2633917.87795881 6104252.98948526 6382146.4991219 4826096.0478184 6797368.57271943 4864227.46339215 3765226.83638644 8043582.88933965 5420528.37359142 4196234.16092933 3777563.07908931 4571517.23396268 3664451.12597008 4068554.4037038 6872482.24563976 3280756.55985851 4173651.58779635 3288391.96777736 4250097.01422786 3136578.89680552 3825910.87807837 3719485.82486621 3144873.10074847 6655062.47044572
ACar 15:1 3675658.38346279 4847766.56533286 4462225.05057521 4918714.93019859 6008754.53970374 5153629.62298005 2579132.23064086 2355759.47827017 3218372.76142751 4006889.88849731 1973144.54627442 2301508.98342717 2701517.71395584 2790832.12362094 3460498.57109888 3279779.39294058 3456261.0508047 3183582.64573484 6703738.43422055 7482149.84181716 2737981.26514266 3394893.92306622 2138029.37004872 3219863.82914173
Levalbuterol 4424749.35 5381780.66526225 6750963.26933454 7468070.07246441 8252857.80964016 6063474.31269708 5032567.19204023 4830804.51972071 4604774.47415709 4618525.09603834 5877628.49732926 6306167.79339749 8632076.26283879 7348407.52632065 8030363.09326092 6170883.81218187 7006489.78270119 8488073.0121606 6756908.93683062 6589494.73726064 5761546.94711375 7735572.82362588 9208622.39227834 7393566.06646815
Deoxynivalenol 4193500.94921919 4759968.99237016 5716285.89754236 5322141.70896157 5670227.48260395 6031903.43288263 9135026.19729874 9505360.62358484 6168314.50958461 5694728.23099746 3808302.35299398 2961651.0366887 4820303.59087555 4647012.97610558 3908120.87509436 3254133.91354881 3155065.42622217 2848594.44834009 3609373.71449235 2618735.42614069 2839730.04199828 1075686.70234111 8664332.97488721 5671201.57782305
Aflatoxin M1 1553812.79757437 1170619.43290165 1489959.96280693 2718944.8219192 2335093.19503759 1052980.78022547 9157309.86528631 4397735.9522758 602072.633930348 855702.982380552 1764169.56604883 664187.136160134 706704.439370705 750339.97270088 2046526.3528946 4224078.41405439 448237.153352257 484517.016958247 3469429.34585659 4679908.94087376 4027003.96603257 3106846.93855478 2752071.97963008 2584094.3741406
Dehydroepiandrosterone (DHEA) 5223282.75745953 6893934.58052556 6957617.45741487 7392947.9153757 8961862.2731237 7558139.1739807 4484255.27258428 2960395.21862525 5824262.70437571 6688857.30616451 3711594.85173716 4765737.6433384 7936278.56776786 7386706.47839147 5144398.11765164 4398260.70030247 3281659.99263878 3306967.12752179 3273963.03510172 3252273.20612929 395907.525893051 272078.291579269 3292489.12900333 3517543.81828283
1-(4-butylphenyl)-3-(dimethylamino)propan-1-one hydrochloride 3194113.01310643 4174061.89742841 4085904.0760409 4168301.78729952 4688317.55314094 4277568.42368337 2181365.31357632 2656206.46906943 3053158.92596192 3880625.77106123 3933414.78500306 4275543.85733951 5270799.18939504 5776846.58880402 7565611.89983009 6921845.22711276 5280497.20406051 5325294.86876191 7181901.72306307 7355471.60544878 5956485.40152051 5847134.43868857 4551276.13632776 4236961.0876441
LDGTS 14:1 420929.086605652 624683.571889756 505423.452074192 517765.646988172 570521.142108636 567022.225634287 562583.552409614 632564.581451692 538934.876012629 561425.423820419 456632.985474787 501734.077529526 854148.59863339 784144.580004013 4677855.72353059 4640413.19757538 6971643.75614299 7069520.59975484 2995215.92238051 4506644.88364239 657943.888794701 1041755.27428556 9382863.77535476 8228376.71535928
4-Quinolinecarboxylic acid 1137265.86725933 1556603.24451553 1537200.62791573 1646878.51023306 1540922.87991345 1798096.35970535 672958.015611882 662166.049223842 898470.100450389 628250.560289037 648232.381301713 757936.589174845 1634133.80019479 1845846.40133947 8234904.1665493 8536381.53443374 447850.039805787 461112.947753213 1998462.96232684 1950103.49709063 1804812.62779198 1512496.81080656 996187.648613231 965475.154428469
4-morpholino-6-phenylthieno[2,3-d]pyrimidine 1256238.35369438 6008528.73739956 6020960.08211676 6055899.2163579 7052781.00387311 5920281.92888632 1461828.6017554 1687071.53658046 1463371.63038211 1913057.89316314 2015680.24566974 2676184.94334911 8281337.51432403 7061451.18389805 4093173.20010864 3358264.45269805 2042518.46723929 786819.68040819 5904615.45812005 7266706.70401966 819657.391502707 1240281.32002065 466448.667879764 415503.508608533
PE (16:1e/20:4) 6318608.41084576 3857053.86482021 4472383.62133608 2382705.91297213 3640799.35645948 2407092.51905705 3562214.18057373 3072518.52670092 2267843.07429481 2472608.09412348 6714863.01048475 4662445.53597278 4127419.21763848 2541418.972 1173361.42818051 3345023.11965391 4889225.09118603 3241234.27227725 2813918.86602548 3696881.23978702 6279021.69544414 5495934.60236384 2242397.02291421 2997302.11172073
(1R,2S,3R,4R)-3-(Isobutylamino)-4-(3-pyridinyl)-1,2-cyclopentanediol 429084.086493067 503931.988050947 549855.286821792 479006.533701113 687700.62850896 394808.561369236 2832147.36347956 3309850.70167619 6653855.76139523 7954988.08133707 1008148.99032232 1198559.16127924 752994.63799728 871175.299796358 1232161.11419598 1031090.46150778 1290853.72758274 2972408.42455601 532119.619734406 688537.10515016 1205077.09 1253356.21777913 5554067.19607538 4119323.46159443
methyl 2-[(2-acetyl-3-oxo-1-butenyl)amino]acetate 1249246.23389819 1056143.61913379 1160311.12816774 375955.920145818 1688288.96948716 419455.849577393 959951.919324149 958712.216948388 970427.590674258 882075.855983758 892184.954328782 971340.854430869 2859050.7619039 3123800.58460574 2683961.85045859 2445767.92135448 1341469.6165802 1652577.6452391 1923773.66469853 1551358.06011258 5414252.37660611 7420331.64560339 2080074.78624919 2635363.40543214
LPC 8:0 1676698.73593918 2327054.86132213 1050150.38000964 2740397.20381376 2157602.89023283 2155514.85480681 1218524.32606203 1603249.0071354 4176008.50235821 2929797.45850061 1535119.82868714 1737928.26013474 2220823.22095167 1520703.98668297 1879920.04313413 2494325.26710786 3025997.85143307 2880825.7095233 1097273.50732422 1701765.33291914 7304997.60338647 5758752.0299712 4063494.36723334 4439262.2420152
13-HPODE 2020511.56606778 2134233.55450962 3319063.20985393 2539097.07497429 2845480.42742762 2705647.42367603 1897329.4299208 1752331.57423606 2013787.49277632 2549096.18114423 1266731.12687757 1440901.12072048 2370185.25359358 1430056.02353426 2465533.82725277 2580924.89356729 3055921.47148542 2879663.29285386 6910716.34216143 7116632.97433587 4614190.34271632 4310418.4448094 3783752.41316002 3554854.275
2,3-Dinor-TXB2 2856065.41740301 3127747.02296429 4195245.86769803 2709128.07121464 5155161.96044384 4589305.17642135 4628082.33396433 2228871.64313535 5863168.96936063 2993307.98458522 1946446.92708383 4095803.95875011 3265046.339 5595968.29831299 6418709.31866396 5102911.99612151 6792712.63135569 5621463.68351798 6981610.75131113 7058866.48178911 6762968.55125573 6161939.95225294 6376638.10741099 4652983.1290469
Oxytetracycline 2174560.1780398 2316273.94657968 2941790.29775537 2692450.1593711 2764581.57572267 3034658.03021387 2728689.88515305 3201794.96159853 7269469.64852394 7039882.9312591 3487907.80168792 4466226.73717699 2587514.63849314 2632438.09586731 2318084.60813038 1973648.28401874 4657425.66947903 4626976.98249099 4340737.57217962 2852578.73551795 1976343.01076426 1919443.67802663 5819525.33877919 7997999.8095097
PC (18:5e/22:6) 3869070.8519484 4481206.48598048 4236485.17096488 5684655.07410106 4468443.77600109 7859159.5076533 7293002.46155945 6270106.19455683 3066850.63304982 3731471.83553912 3887962.80873633 3493519.22222545 5282184.81867311 5507578.16793943 2193754.90902648 2585130.80678472 2446067.54632365 2333497.86151145 6453581.11566408 6810547.1850258 2346016.21566076 1676229.23403658 2656385.10161403 1988792.1953554
PC (20:2/20:2) 947064.745900478 949052.025638611 926730.174493836 1280613.99715664 901299.646709358 4437952.47696731 1449839.07188811 1258235.07848434 1506908.25889304 986230.99319191 925716.957040412 3759295.73907036 1230745.30738741 1652610.28483718 1012702.54519035 1127697.83097507 3633282.20962292 4955018.24347678 3641600.16967506 3857811.75367741 5797242.23297456 7244597.31539726 1311504.39317246 2646268.80627931
5-chloro-2,8-dimethyl-4-[(3-nitro-2-pyridyl)oxy]quinoline 4754417.73248588 6041451.24609846 5930933.16552149 6668762.26773624 7223529.05065666 6665609.7801623 2335160.22010444 2643006.18380499 3367602.62306543 2924382.00060335 3301260.04547671 3703917.71279308 6013771.46309488 5284614.16690105 8772353.53895261 4112796.65224577 3310816.04569119 2145092.66409336 1821628.98089257 1797251.28544883 1751262.42866217 1763606.31430183 1032840.27313946 1098471.23654313
ethyl 2-[(4-methyl-2-oxo-2H-chromen-8-yl)oxy]acetate 524150.840709549 826490.364768524 812419.909507337 1086096.8577422 1023480.87541574 529262.062599179 170238.690439679 655616.137818694 241855.65707616 354140.887005213 629611.304362438 4082996.45904273 3124569.8076792 1325215.95679025 5126024.65735607 4236199.1776728 5263818.34789834 1487970.0942251 3571262.55992161 6995369.28777201 1215788.33192879 924615.306603288 861267.79469315 793024.001290818
15-Acetyldeoxynivalenol 3442616.14442766 3946839.85173818 3815770.95764344 3964347.39260773 2841223.43027611 3569303.04908129 2248975.23154417 2936942.25694571 3179411.4835937 2829625.5438256 2466322.01238812 3163517.08796039 7043804.74588205 7088001.1034136 4997833.23388393 4435454.13487452 2280373.43088274 2041385.2239322 2022908.01332991 1802056.43262177 6550975.51364083 7203218.84707893 1711912.07831676 2134808.44640261
16,16-Dimethyl prostaglandin A1 2058741.66518338 2631392.24321412 2633319.66313997 3515460.57450394 2603750.48805337 2597140.9896803 2338360.16842585 2006629.99665087 3476172.60758601 3212046.956 902913.144961392 2543650.41889035 8132569.21717711 4252633.1754106 6173591.62810024 4697944.81480761 4525826.61669915 4245645.84947735 3236826.601 3508342.43570285 1619096.10763451 1179262.86888435 1758016.75426242 5588014.26721109
PC (5:0/5:0) 1663348.37466794 1575014.79235904 1632790.28510475 1598736.02908465 1518120.63319413 1515918.91484087 2300552.51375679 2100913.57302461 5105259.02036346 3855271.5190353 2485420.96892139 2363222.79487809 3613776.39718663 2735844.48328555 4141418.00002359 3941081.2241444 4030360.45921962 944134.889460904 4588328.8772263 4575477.29192974 5051477.05732025 2522800.9012787 6884025.52966759 7813278.85618702
NNH 2745462.4582102 3175577.74226828 3940011.74178866 3041535.55525817 4969668.39742285 4126175.38436398 4981815.91197562 4894495.98359802 6739251.91428796 6632447.07805886 6089640.07976078 5930459.08455128 4247970.85585746 3939158.44635958 1974705.87373133 3590593.86954768 4826462.43506343 4849468.73754659 6069400.97495648 5616393.8054149 3817529.08345555 3647114.88308133 7873277.27424937 7812615.87218145
PC (18:3e/3:0) 1114802.09277979 1502856.72846976 1570682.79522973 1485828.39366807 1759444.88329934 1471461.00138682 179754.521016684 161830.882896443 625685.072788455 1039162.39156246 861659.067343992 893304.213277509 1351755.18666134 1355329.62444049 4295672.19025112 2745798.84471377 178675.901160298 163358.08782041 3720194.66779591 3477590.85605148 6688019.47976791 6535237.0622921 2533936.2806435 1804953.1632635
Scutellarin 3430784.79708083 3560577.01293145 4063347.23056894 4687959.41357446 5471671.95291456 4701878.59890778 2944455.09969932 4364818.21285264 3324294.21179224 6831321.08591003 4498996.11079347 4854680.47081846 2272705.19991156 5460633.55623508 4724081.55858859 4172449.24793052 6092385.51582976 7555465.36602519 1650184.92831257 1294863.75022406 503611.702639458 607039.951760104 4191655.31934532 5123304.05198322
Tetranor-12(S)-HETE 4196777.3051229 4080772.69511097 4811387.92345847 4761579.54602334 4411789.43343217 4602647.74714826 3788763.59148542 3382217.26534545 6329464.75476513 7141784.58021468 1368383.52991814 2882003.57965136 4316083.2899203 3403714.38127005 3799313.98988458 5156038.64756791 3924236.76934876 5616504.10923181 3632976.79181193 4224995.35443567 2663583.37335301 5900346.22639928 3320791.45469137 2546665.87663523
2-[2-(2,6-Dimethylmorpholino)-2-oxoethoxy]phenyl N,N-dimethylcarbamate 2662791.05816482 2556248.27949165 1468710.28701687 1350263.96652781 2866872.84051715 3402147.72888812 2962336.02070087 1048403.33711906 1891394.63672598 6521456.69007234 2980560.44482602 3587549.09853123 3870102.2580554 1088902.56528763 2305273.56743214 1204385.86285225 1179097.00445818 4937044.70792361 3791764.44445307 2640595.64401234 1932842.63892179 2745978.46746952 8277708.94830753 7434810.40909218
3-(benzylthio)-5-[4-(tert-butyl)phenyl]-4-methyl-4H-1,2,4-triazole 419567.682897804 432737.002038139 160350.043299613 414978.419270457 441369.057762311 408347.73686935 346990.512661962 431814.129573611 476678.676974105 469600.144655597 334571.003302743 442967.077946452 2020518.27289054 1624662.61055154 1639962.6299843 392183.106201818 706403.28312988 625388.277270138 6368637.70623542 4496428.88753346 4323391.02892351 3758223.07 2205938.11703633 2306220.71406455
Cer-NS (d18:1/21:0) 832264.156998898 691066.284433669 591640.189230401 654834.150489202 855761.259164773 7233260.64815685 1012538.23744271 584759.116073567 5317126.83800031 5390361.12529501 825830.368796756 561553.39667625 1721080.87585518 1678802.56177862 1071976.3420331 683533.838436372 504622.417064515 970372.042950882 1338975.41675927 2814624.87375382 733040.178492453 508677.414322819 583541.884754593 468451.946833735
Mupirocin 835524.71507142 2360181.20468858 2637908.15528982 2787130.18368587 3021810.62064929 2450621.00817349 2127851.4700858 1930821.22237871 2896091.84260182 3295411.43922695 1493211.31756505 1999749.29268973 7265434.13180769 7177950.67038365 3660379.70527415 3348240.74464058 2145436.42711068 2473601.47911069 3638355.74991931 3219779.44615691 2585784.03451829 2788475.51177986 4256161.73798481 3136390.14738323
PE (16:0e/22:6) 3835433.68111006 4660806.15165414 5901659.12115879 3765864.89447022 4290075.00962888 5361900.53115613 3177168.34210074 3943467.03225288 2991341.63527261 4419990.77005603 4401296.84936491 8605304.48967803 7506161.63260034 3402011.76555145 2788377.23437415 4642570.64521447 2969948.65200195 2782956.05964846 3815808.07943687 5305990.33868305 5596032.87887992 4490277.03746653 2297234.46313714 2316451.64820356
N-(cyclopropylmethyl)-N'-phenylurea 199923.467836259 297503.161000894 319969.275919894 249777.504003946 308980.383494825 328643.409718682 3248329.0750269 2811372.99024267 6586636.77356939 6614032.83952438 1760183.56559843 1423993.25716429 862689.324972556 596963.583777706 925736.451379042 1129225.48276309 2799504.30049386 3762034.32018438 527870.806723769 471704.896978177 783270.518954823 977636.16756531 4104702.50507977 4548466.32414699
1,3-Diphenylacetone 3318484.68705397 3272640.19523939 3229995.05570163 3835341.09064391 3506110.13659852 3269563.19585654 2604256.87243781 2940244.24746961 4016642.174 3774746.45110123 2654569.48396787 3123399.93113242 4811744.47259224 7013762.7162114 7080628.84560446 6850069.21365139 3957090.91490419 3582612.36667189 4696997.41832501 3964348.65322258 2862275.22583491 5802581.00193186 5616153.09427994 5499189.10296623
PC (18:2e/13:0) 4169692.64468221 5635669.86973422 4777562.56077961 3699733.59801342 4163740.20541705 5734395.49913251 6937160.91899534 5826580.89200662 2812047.69671921 3523764.61483593 2594382.04621661 4296678.18458618 6906941.68452697 4878381.48098959 2463067.02945544 4795246.30412661 2420672.87029823 3916493.23152202 4308850.60268393 5998180.02348291 1971321.49729344 2128736.47 2643351.02391438 2750092.90512853
1-(4-Methoxyphenyl)-2-propanone 418185.755347362 975576.449522741 632831.236514926 624280.991233734 628239.011625889 508208.455703039 1067568.62537302 774282.140812874 716327.318639315 363273.663458865 326044.424492049 421884.582191037 535495.318935038 563208.159804853 5729578.44369847 7321002.79531186 534792.41463084 532809.001924967 361260.310393859 419729.983397098 405860.09047014 380526.983587386 733530.570984837 435290.006626196
PC (4:0/4:0) 1198059.27613232 1686145.29663305 3914699.33777881 3760489.81665863 2343300.76098024 4261948.94821444 2760327.08973338 2936084.40393844 2892797.93496634 3391148.86085756 1543032.73090864 2362220.42020554 2710857.4051903 3080800.69883258 6225921.90815743 5658380.72222018 2428405.09703554 2324013.53607382 4564191.37802322 4478293.34453942 5013806.1598424 3247870.81921604 8031255.56190852 4827966.95967318
PC (16:0/17:1) 3832541.31751785 2928639.07275342 4059980.79082013 4878993.35016603 3798892.78035525 5085107.02329861 5632760.74786717 4379299.39294692 2041245.73066838 2339957.50354007 2275740.12929704 2837288.95910944 6204554.24330182 6189153.30660022 1461377.66123395 3047012.74897382 2713795.67730038 3447143.74254153 3847614.346 6248319.14514531 3267474.77129757 2321029.06181354 2759084.71470614 2667228.56401555
Fludrocortisone acetate 430301.450364141 354339.981011468 565360.69882735 476376.198923189 541140.853324793 234662.555584096 1158515.51310787 1489923.35683641 2935634.57621395 3549881.12402351 1058944.6729475 527630.031179513 586398.264218214 434906.668113753 459386.881711347 890792.329353175 3069068.64927921 2651899.83007473 588602.257577503 447020.698851483 3442128.85261864 6395634.02157546 2975874.69066615 2863679.39237171
KMH 791223.082194104 858931.644447862 736213.281741583 1017993.05246152 853747.619699697 624261.365160879 467554.685014291 793384.009960251 975671.039048949 1275181.94420391 901525.578383254 677585.758829836 2982202.89737684 2840101.34410529 7728676.82495676 4685962.93470175 1278276.73298083 2436867.92556948 1852700.68165982 2041424.36966163 3695816.49646349 1452035.2242306 4498102.0989293 3488155.19801478
C-8 Ceramide-1-phosphate 3744009.05996925 4649144.62999555 4927851.80055657 5494662.2104939 5609381.75694503 5135751.03832514 5111755.62600921 5038666.44735901 4241199.69437369 4370251.30631175 3110147.79277171 2949526.19314132 2555622.54994526 2517326.0879046 2070532.91500017 2012810.32285306 2021704.61848046 2268085.76725253 4550772.61704084 3240459.07710168 2690975.52039947 2300852.73610375 2465603.1166313 2733299.99086469
Nonanoic acid 1737957.35300769 1668995.21588499 2413010.97460774 2815048.31370626 2393537.01201424 2467117.82799426 1043810.55459867 2349459.08971949 2887807.38290519 4078571.50833114 1178482.81425276 1549394.44591735 1427257.53744708 1433800.2129008 1951448.7541552 2170630.09125474 1917274.8092819 1394236.20305655 2363974.30721732 3502065.03218786 6243408.1919833 5909574.51049416 1043385.75069417 1523445.48997766
RLK 1602829.62717665 1648012.77308873 1894814.91373123 1770018.0392362 1953493.55482561 1914463.87121055 2575277.07628263 2364325.15548927 814426.662286883 1271689.43405961 802216.761677825 1083843.51496388 1927703.30670345 1441194.44586851 4539435.84618783 4019104.49093506 5465170.39060154 5207234.30377637 4284390.20175679 4167135.85835464 386635.2839 372248.73921687 6734348.37644623 7127018.4909379
Sedanolide 3174112.75157199 2088273.95322039 2646721.40485452 2365609.59980336 3041085.07574441 2983849.98476114 2055092.93792033 1716891.1324192 6253545.93603468 5937313.84491079 1407321.88485266 1457158.71628595 1194086.33960118 1196189.18033524 2554167.06872723 2401476.36111168 1147240.15586373 1145037.62809978 1157469.55598446 1560837.6986544 1494104.58958409 1478452.3184245 1017120.97971463 821677.370213491
AL 8810 Methyl ester 879990.901019265 1040453.99615527 1094937.51596599 1146076.02776894 1099459.44878673 1114412.20989095 1551310.55592006 1642782.68762353 2058585.4724431 2005595.58852941 1111812.68027266 1119162.32080237 1214908.32084721 1153875.25305302 1382154.27444147 1131643.39755258 1438849.4201399 1389020.44604189 5385854.62904544 6045979.21571225 2337168.88547913 2710768.33645322 1778566.64999085 1734044.16497455
4-morpholinobenzoic acid 2094426.1897728 2180245.31697998 2477028.34381918 2327801.65682034 3111526.06078075 2361944.37050395 2351652.80171878 2540835.93228105 3178562.84663843 3989981.4121966 2592947.18422904 2447808.91391519 3814296.47913467 3647549.90248106 2438989.69808453 2567157.59934071 3853124.99301959 3151326.22297356 4002804.4024539 4183196.64614791 6157298.57293489 5458301.18693162 5168326.93797229 5732821.11652593
N2-Acetyl-L-ornithine 4178342.85691485 6276273.11070768 5029993.60648804 5685337.35866601 5918232.00867694 4306285.14744355 5487948.95621104 5719628.34344409 6072738.94210008 5951811.70078786 3472089.32286256 3951997.42699707 4691566.97234574 4235520.19015223 4831908.80270325 5133290.77941426 4429152.59757762 3385327.83875566 3588311.19361326 3555028.3211525 4671337.69200508 4255267.60960251 6313013.43138595 5716565.86556767
PC (20:2/22:6) 2288405.06834531 2960301.63569809 3440442.92937316 3655368.73171838 2947337.87290766 2350631.75562501 3856603.57662321 2542224.13524347 2473219.02497269 874659.456631616 2717006.5258611 3319389.28121275 4168764.6584989 2091543.99640304 2635690.55386611 4875368.25394044 1877765.81332361 4407394.25110734 4156530.13851363 5998934.46365012 5700095.86387263 5402064.139 3372698.63169691 1197624.22532503
Escitalopram 2143601.71599389 2902299.97422392 3733459.03097367 3145498.70778044 3201428.75509432 1159598.68611249 2696643.31178641 2381129.25153872 3132578.959 3080034.42819485 4036941.54873575 3955652.44945658 6429169.32283185 6673839.25618469 5859761.47827534 5079957.93042586 6480229.44921913 6127748.61684893 3817251.97215196 3595189.41451598 1782592.65931234 3421025.05922045 4600311.47756315 5293964.56538429
PC (16:2e/7:0) 451202.990877233 1178474.40946558 268901.214853204 965014.248063616 1055585.43049421 643461.215825076 598460.378522581 159236.221084716 1813161.92464749 3036949.88417518 447626.279798816 430582.03966165 1482646.91662058 2332992.34601638 2472944.41390984 1089710.70472424 3289242.2088509 1805935.76104287 3884810.14388456 4061555.02409052 6109892.60218846 4944136.40116438 1665766.80654868 1853435.51567656
7-methyl-3-nitroimidazo[1,2-a]pyridine 2710576.35648607 3440396.38076383 2956000.39982087 3292789.0422073 3225972.61658377 3173946.34153764 3914208.43113259 3994040.09939117 2578692.14638705 2646820.14458519 2046688.73890492 2781155.4937419 2773579.09582169 2195590.80105833 3649065.68072608 3645241.86213476 2068413.93202747 2277983.3572925 4456959.91168548 4951412.67367132 6067606.43303842 5712949.32068867 2255858.363 1676823.28409775
1,7-bis(3,4-dihydroxyphenyl)heptan-3-one 814510.194937084 1107131.27383053 859141.130377852 1128476.03272232 1313518.08838314 1118318.00737296 703667.712318476 797316.243478697 1407583.2714349 1997773.14790121 787611.661597214 1880953.33121195 2976063.27712236 2529631.18307213 2721335.37857157 2663509.28043723 1886723.87838485 1831021.81530794 2834723.66883566 3377852.03532876 6060080.03995158 5713576.34231233 4041845.04414701 3887414.65423217
3-(4-hydroxy-3-methoxyphenyl)propanoic acid 2623268.00109791 2543956.3560754 2063181.09483072 1849573.0252749 2364201.69372154 1928145.77361021 1144949.21905923 1294075.87553046 360700.833770186 363327.092478984 1063397.71703051 825835.511415962 684131.086729909 1615466.25292802 2594908.88485753 1867312.33254683 685674.590002422 601590.662798429 2146574.34449963 2406173.79201795 6028343.99278216 613733.21033285 435578.155432958 1530242.58660012
4-(2,3-dihydro-1H-indol-1-yl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine 2609796.07774573 2258992.82679493 2113292.00418466 2257682.36109446 2712106.42003163 3076364.17233656 2521744.74052631 1278383.4272609 6096151.14669369 6312996.85930981 2305472.63879551 2532287.9514114 2335613.67374571 2534120.99200623 5964699.92812252 3478854.32223566 4219896.5520872 2816920.80922122 2440965.37215833 4460636.40031346 1444146.58809576 2920823.90326399 3409010.41138586 3628394.67525997
PC (20:3/22:6) 5123479.89926921 3499110.03281582 3896731.55238819 5284572.93230381 4651959.7070784 3612711.69016894 5289888.13843902 3596441.06881541 4800994.15015137 3666795.71241453 4633353.15014969 2682409.31846695 3436500.19702052 2250985.73364321 1925617.06111864 2183792.77912066 4019263.77647549 5417152.98850212 892486.794249297 620469.52013767 3314785.72389376 2002507.34416727 3507323.66749237 3055755.80770979
ACar 22:6 1518322.46303007 1839021.27618341 2028256.06870603 2045979.18875149 2526678.06989053 1834314.70558651 798649.187885741 372963.251576507 1483925.42677796 1409094.5002652 974285.803277667 1193797.37319503 4872977.5349392 2681722.60984714 2301506.55073218 1987559.62203129 1557563.45264693 1447439.43381308 5341466.08033452 3985496.75277346 638059.225218043 579015.277408041 6940034.09062314 6899334.36075506
DGTS (2:0/7:0) 760801.771484658 1027387.83685303 1149216.83892589 1028466.40263037 1185375.20184837 1010353.61882642 581080.542324914 549406.710223917 557432.248904094 626465.08618667 1096238.50542197 1190818.75003626 540223.030733567 564207.422365171 572534.464041366 520825.164209846 931337.16312452 814536.507310206 589259.143416547 678114.462308974 5986765.94540426 5700790.65696955 576453.95489472 627596.159938995
N-[2-acetyl-5-(tert-butyl)-3-thienyl]-2-(propylsulfanyl)nicotinamide 2137391.54668835 2509914.87501998 1814615.86478156 2641801.65929357 2032640.7371503 2230048.96280065 3539376.05169126 3310893.74924933 4180091.6543415 4920918.52339771 6108665.59100598 2343674.96232354 2559492.82909965 2607084.43316247 1839747.70116732 2072339.49128998 3826222.6005417 3398409.24017198 1955317.96256792 2323287.62310489 1667855.0522846 1946158.73276013 6739071.22417688 6889586.27225327
19(R)-HETE 2524365.58246606 1760396.36925972 4187092.44289921 4578430.31852135 4838027.5638143 2841126.53085629 4784388.36625276 3554222.15756188 5563153.30801175 4461799.04724692 2096579.07483451 2468311.32846078 5590585.58215562 5054588.87139695 4437898.62901081 2829741.68458505 4578186.68151244 3474524.28187151 3865837.68576872 4267392.00412734 2028536.62438824 3208927.2079889 7148047.28539826 6870441.98057794
Muramic acid 1167542.86649728 1773275.60866138 2402717.09164742 1498741.69307248 2264849.34456588 1691345.69434917 2348414.55097695 3818628.92332087 2412725.55547342 2527581.03061413 2344573.93499441 1626967.88119895 1494092.64299564 4218357.46242335 4697435.11911923 4385803.60872651 3482367.75270528 2832913.63624609 3990239.80358672 2960053.89829027 5951592.77541393 6032455.17004379 4031540.45445712 4401380.61840161
Dehydroepiandrosterone 3155046.89191091 3653703.39372491 4113053.23150067 3363200.91885922 4921548.00890503 4714502.55046592 2597374.82992066 2880793.00588522 6017429.66513517 5414265.77180659 1592378.37072409 1806827.55867327 1300609.93452127 1112484.42206729 1925621.12722377 2348359.23069447 1177433.62478225 1154871.71124742 2242421.0069829 2308548.06120785 2074839.9954551 1798292.24015369 1792939.58668037 1595775.02299979
Proline-hydroxyproline 930340.425522249 1057495.17151033 955651.183726741 1122857.94150402 1041696.64671133 1128516.90292607 856181.619504092 732819.90043528 867342.548062947 899099.434588955 618238.705636657 1134480.05196857 2019659.16267526 2123889.26025927 2380904.07827617 5634352.54582476 1568772.69615526 1289221.94158615 1941314.28613745 1951645.48972519 5935416.22951335 3946726.85675173 2331600.0381558 2784193.10283189
Kahweol 2646175.17225133 3323907.84939916 3922724.50844296 3417524.80844075 4768789.31 4197492.51160007 5428478.43702344 5609023.17730577 4373457.06919808 4649973.27040424 2919424.41414772 2845281.72648125 3503253.98504468 3476317.88783327 1580319.23892818 5176111.91397952 3609650.9985888 3029586.60396553 3395444.66752145 4080227.41958441 3290905.31151065 3635519.08551789 5985010.059 6793008.21615907
Carbendazim 1224276.53880179 1236059.81181801 1130325.26617604 1784844.07592045 1613602.69498582 1485975.3585711 1088059.63076344 1483791.24700887 2732095.89178366 2888500.21869423 981169.220353659 1319012.65882291 3570792.72457527 3466775.96521374 6044709.89233407 6485730.43542693 2516469.17650186 2025778.07908589 1567060.42465517 1877727.27308805 5879045.98943097 1780971.017 1905882.8677756 2165322.1471688
Medroxyprogesterone 429564.149846282 539662.333110129 419690.69537758 645125.175842086 500483.797379996 637116.308824843 690441.412342357 670135.079749898 448446.163963564 522946.732427851 514000.868127905 512924.139744733 445425.234227146 436766.972384333 1299098.42456831 1026891.86430462 402341.033864656 344862.980772769 5383105.09639702 5734870.36465207 1971942.95451698 2200354.3938376 1561524.98339044 1228445.54206036
NVP-231 1548932.3761968 2256625.51622173 2061941.72799561 1902097.10985367 3296758.02405226 2786203.67863038 2686535.23990147 2069176.72670201 4336684.2008072 4818809.16490201 2991552.18673798 2344444.73526688 4999105.46415751 1937914.11302448 3131488.18690338 1496516.01114731 2804254.04819236 4254612.94424763 2115760.63019977 2390274.31486881 1547883.13876248 1885028.36738215 5883513.99633931 6720532.68901226
DLK 1242532.28665085 2502810.74686986 2995631.11554562 2534139.83209943 2564834.97055326 1788059.3380496 3226457.72997599 2472363.88118432 3891046.40035934 3129383.02038133 3093578.76512949 3186761.59351769 6536903.16792493 6312260.3691734 4052642.5767332 3503371.12501496 5991308.35502912 5811612.07507606 5645826.75480134 5413675.28493751 2984920.30770228 4710355.27919561 7056873.68834053 6567831.57306526
Estradiol 1511024.86108692 1987615.10494888 2120588.85784783 2026083.59235775 2155145.21875407 1933890.54606713 2372878.37814753 1925648.8772106 2131273.57858112 2353217.98911787 1243250.87837819 1626857.21003306 1738258.93482906 1994021.07908276 1756392.90205173 2487193.92950439 1822399.11288659 2324593.67194997 5118489.36548556 5704097.88824023 2395071.64072241 2546704.34592216 2612053.69996297 2368921.0443068
cyclohexyl[4-(2-methoxyphenyl)piperidino]methanone 4962537.99258115 5345466.00647705 5222372.37470187 5599044.82722933 5453628.47084124 6218780.51833633 1987803.90665989 2120154.56119547 3412778.60258398 3020913.54159819 1903507.49471352 1869384.44323743 926549.859590003 917522.45432446 1262218.80716589 1044985.67026451 1365022.64057303 1146341.91521104 888661.609877168 653285.20947971 1731875.61366358 1330884.33220379 767330.212267761 910893.452203177
(3R)-8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one 1939938.63213807 2639226.43212653 2438127.36732178 2495654.62650619 2837542.01673406 2799945.19141968 1017175.79799588 1186192.5144636 4922314.39777791 5008560.06014054 2521289.26769834 2785764.19774487 3176002.29859403 3274625.57380232 7102932.87966643 5393380.44143174 3485865.08831985 2936956.95292523 4939780.03947523 4597860.64156532 3307781.34612281 3071656.19574055 3044221.59857698 2929983.67823685
2-(4-methoxyphenyl)-3-(1H-pyrazol-4-yl)acrylonitrile 1498481.18449663 1852905.60871399 1926120.70171908 2002844.25753338 1983673.49151968 2277989.6185255 1863637.30101194 1950972.1806016 2892979.06558973 2770465.98572582 1745153.6720849 1765938.67923625 1817083.04946408 1735852.23140303 1860256.87884837 1642082.70990703 1205543.65374047 1258504.79619826 4163919.71900259 5667191.56495523 2281357.56815138 2216616.66085909 1522642.18568885 1923881.26761622
PC (22:5e/9:0) 1092506.86426721 855667.945133181 1219273.20213942 582769.159654339 419138.369637167 784927.085724343 1382576.01493839 653317.07754376 252430.401367905 684413.291370397 796417.751661895 524560.845297045 474516.535622509 543373.776572914 939760.87271661 2507231.49758501 535689.130898784 707365.300717711 5576408.52823941 4255813.38593229 982454.676289598 1090185.40626183 4170378.95067954 2128549.87477101
Cer-NDS (d16:0/18:1) 1824517.73851915 2253450.16219973 2069204.27044095 1919405.94322486 2382742.68769418 2000476.24096088 4343501.73676642 4154091.21192931 2276973.44171784 2544876.18833407 1451234.98168684 1733692.00104896 2027987.16857229 1809723.59778232 1161137.26531409 1180079.2254688 2225946.17353134 2076243.07719452 5561254.25283333 5352160.64183797 1939008.66639165 1877962.95475347 4083838.4137039 3054577.34895886
Ala-Ile 2317734.47855504 3818106.48812543 3199317.41872956 3305289.26414298 6077831.92572054 4806808.7642869 3396648.97519836 3619648.20887386 5823104.98854586 5089248.65675829 1453961.22096408 1876102.42676403 2210524.55587153 3230227.9725244 2675694.72701079 4462411.82577913 3664159.48048898 5098391.95072619 3318118.52474057 3840334.20667277 3159546.55409659 3647445.8470417 3180419.06841561 2372700.54114049
LPC 16:3 637100.170305783 895527.953830003 795504.437465107 936671.949824096 678197.32053445 866495.597874818 405486.720749466 495021.639235042 1004473.86356956 812592.709914272 577313.37951328 804065.995207462 1207652.47285839 766651.247536405 1047464.44032917 849072.4389 264481.77853689 363795.760449532 3885655.56565952 3469527.64687902 5744092.55425432 5479184.36862083 2987276.23818863 2800655.32308586
2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]acetohydrazide 532102.638343328 418350.410831719 668049.723885812 476796.153623975 650207.086509628 447521.266916366 2364788.38446021 2067353.64777321 5401592.14809511 6163418.15569912 1030385.33735831 899822.636272578 557496.769437527 491531.407637077 817023.815053801 669373.376318961 2425066.00514451 2786815.1294311 392111.563845312 379770.786734533 930054.642078135 808053.678835562 3158085.82977545 3369395.35221146
Amlexanox 335421.200888337 388383.034267972 362822.853076711 348944.515088306 459383.850656111 396535.014308769 277352.790178875 299708.983772392 1401287.86152111 1565200.52683287 235964.687081281 369677.573090685 637602.358495404 316571.396317566 663253.982338868 851939.394574677 510859.17270769 480014.203105575 1857109.5070659 2391615.28843087 5533465.93367776 5804114.63332752 1954436.05652018 1947712.33632801
N-Acetyl-L-tyrosine 2270277.98721074 2628187.50256692 2497860.75261261 2629398.84881324 3342354.28543065 2101075.58283975 3936577.0012726 3165240.00235872 4916004.14858756 6074197.4682522 3233238.9869832 4342028.85481032 2257861.93583445 2208669.53041549 2269439.20312889 2198042.95288165 3020535.99177133 2458163.54016159 1514280.91195157 1883983.50583394 1555678.18925265 1358814.92567375 5922183.00496738 4912939.98375173
Oxethazaine 1309685.39718039 3096618.03270703 1583547.08072681 1972261.97177715 969632.279374371 1913843.43096158 1480875.49309537 4613330.39485967 1036772.36853331 1558868.31678714 1806326.84028023 2193507.47203499 3172950.95307845 6117225.02399993 816985.087296975 1657595.88436419 1275507.59679226 2087762.24066119 4160847.91642847 4545095.2346195 3572121.99862773 1771938.8190105 1500594.58307893 1199453.09984307
trans-Anethole 2032654.87 2528509.68890909 2600762.95509815 2418536.11514724 2744279.63850644 3082672.11886602 2274474.01267804 2610044.50698976 5173966.8745113 5730735.14023727 4730263.10261786 4761356.24911699 4500531.61731271 4501949.02721459 2828112.38423131 2852480.30624422 6670735.68386084 5754780.96662925 3985921.43801746 3747197.41151184 2958114.0679996 2543471.53240013 5258741.9978155 4074624.05004827
PE (21:2/16:3) 543109.435389388 592432.885848359 664393.188585787 1013938.86928725 773300.584701644 874469.677189771 865993.586600143 669225.25378015 896111.651027005 731758.998324419 535613.249682817 767840.765718178 655709.2553 677447.645381417 755162.753177742 630086.120364061 657990.883590401 565168.543365932 5416496.48228995 1137783.81017402 465055.117363563 502520.988099408 552296.751962667 640673.119071836
DY131 4427286.35256696 4549112.20386849 4653303.46353794 5278790.4889885 5601672.9225131 5284233.51306568 4210496.28610637 4955820.79545106 4478594.37549823 3584918.65608599 2797094.7516818 3745589.94266699 3980133.17566276 4526158.85375587 3371674.64030271 3389798.51620355 5259437.27657582 4459091.29605641 4764596.32197744 3756549.29435687 5098550.17364683 5481463.51990453 6879999.83743304 6445445.89822941
N-Stearoyl taurine 863062.931462074 1057834.29505656 1218708.49180507 1181994.71650037 1189207.18362718 1202793.53091164 650146.231590646 659822.539435115 4937617.76177897 3970745.91134266 550743.316700998 514144.946519606 6412552.24711276 5169957.12810582 5743719.35371706 5215646.0007001 2487042.00414323 3750923.16702322 1882172.6961824 1170871.72189161 91075.9397293684 102642.142659117 1519311.28157005 1798246.49947578
2,5-bis(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-3-ol 840054.767728702 754624.745325056 880063.119943631 922789.133731874 1095321.69000384 1028000.54905488 1110730.84473604 868504.736026324 783316.179761616 558622.040516513 874487.164890046 1069013.52384948 1074847.40045916 868103.597825032 1520118.80734673 1601338.21887941 817959.551415165 415220.86430258 4616488.06190639 2746836.63190957 5585178.20564277 4435130.27493839 3542360.38371696 3608530.05055459
PC (18:3e/2:0) 1459795.83387707 1045167.40218311 1178349.57441498 1534967.70720123 1066253.60562093 1543780.22457018 344591.093936973 286647.154116499 1887260.74928597 2223453.16090146 908475.098814865 243621.281374714 901721.813675814 1427183.0751844 379733.838087986 737071.76640735 287797.432706254 507990.503273918 5385061.84115915 3190771.70324808 182694.706617321 301186.947439536 3457263.2701171 3381842.03510366
PC (18:4e/22:1) 3248453.13319912 1812250.10874932 2886124.14542702 3006341.64300897 5048795.36763779 3801662.06095224 4233960.20322203 4771370.59704026 3254151.80485582 3509140.00353202 4082230.08624155 2217012.53551892 2609291.99601671 4633764.10430213 5083948.33440518 3209666.12394641 1963097.33931101 2872917.47964267 1385447.63896354 1726746.23114796 2683589.55475816 5278762.02129403 6973196.69931816 3409598.43662846
Emetine 1389978.42759927 2059594.74838877 2130302.11400907 2328492.36375609 2360795.29305609 1658065.34592343 944795.846416676 1630655.17240214 5604624.62283162 4664243.24500021 779780.697152069 1126522.17993539 191509.69129847 169220.17561533 265855.223911796 181053.460145349 237414.160882691 342024.077262768 177942.692774118 134411.665313744 114699.806403154 143421.402203084 145769.193461759 179778.153356159
Tyr-Tyr-Tyr 1027652.82926499 1316545.97150571 1699139.6976425 1269110.77198064 1918223.10262398 1273238.63325879 1467305.90525377 1460880.63535549 2742340.6511126 4538879.28105077 1512994.07740409 3252245.10435473 2360926.7391893 2406405.44778426 2523588.85322144 2789156.79609739 2919823.67704314 2690377.69721098 2242968.70830937 2405763.12915874 2848348.14540518 3750824.66097964 6795735.41098427 4631219.97705628
Cannabichromevarin 765044.35577889 1313800.98219065 1012789.61761889 1189645.65251822 1468726.73217711 1408368.53871774 1451836.80925428 1122052.75028349 1523991.92961714 1765600.50114526 1571298.89200171 1559158.52837846 1880460.38415274 1485019.67218744 1521619.6699357 1447711.02464319 1424553.01068268 1322157.5213346 5226644.12942168 3832605.56731935 1145473.11601234 1216184.93186308 1367488.79606241 911025.02269252
Lysopc 18:3 825902.340847775 1183541.52960152 1718334.90010662 1449760.11009639 1777892.88509924 1410594.55155683 1399736.53475468 1044746.65534287 1466102.2376842 2137674.17726612 1671917.25292033 582703.549063167 1269171.74614274 1326679.61579834 1255661.03062101 708499.021801605 1679514.16528071 1410812.28594908 5222963.58911214 5253530.63064255 2291769.88950162 2328236.81298739 2254346.93583406 3326041.95148545
Thr-Leu 985642.195206478 1248325.8829561 1067823.77213661 1427750.82539341 1171372.33063903 1459885.94033758 971572.592686486 1239026.13787284 1361675.51044481 1205010.69728345 1269721.27661377 1293020.68365567 3914917.9736027 3148733.17490277 3033246.7603751 3403657.27104459 2178648.1666442 1990866.1811666 2852505.13396154 3479671.01377787 5319805.90100178 5444957.10326967 3565083.98559591 3570708.87464826
Cer-NS (d18:1/19:0) 1592971.34659788 938700.656223044 1253345.19758704 1051916.61788901 1350062.46344607 5876860.16171006 919739.677653913 684482.87780044 4769540.45178335 4245712.78910369 1169460.24863943 834836.963932499 3096144.7954898 2376239.20391925 775037.828370816 715656.026922855 798007.856897816 910846.454043726 1197346.6091248 2250257.75693788 991012.588320766 683431.700044678 868091.136893832 851738.884954545
2-(4,4-diphenyl-1-piperidinobuta-1,3-dienyl)phenyl acetate 142692.455940809 170036.768502435 178632.220695389 174353.119887415 197685.499416265 198416.438128311 195119.569072105 210847.302898926 194655.384148731 196845.502023715 166002.757822771 163358.156186721 533642.051561142 396415.139388145 235857.369322171 220358.502822988 180054.701354722 158385.906035357 3619160.1442698 5200795.71413084 192506.352211832 214404.362957034 202617.712995802 201229.899711163
Stearoyl Ethanolamide 4513320.6274678 3577274.10490227 4144254.88835019 4097726.47165225 5195665.88230784 4639278.84268241 4368656.50713931 4604121.11171189 3215403.59533661 3592670.44616641 4048018.66792904 3970461.01352727 4726183.89228865 3926848.50161262 4432048.2948953 3590410.23804524 3811631.61685166 3557528.17264866 3351773.44757823 4597776.46456837 3506122.44424409 4109342.22551923 4243660.75751755 3609772.83928237
ACar 20:5 650687.54411713 916444.213752401 1039461.52822786 875080.973561308 1353222.24237868 854464.431807804 782977.018469668 631119.352917663 1125320.29074599 1483780.93800213 1103075.75712915 1069598.08077622 1483585.80380103 1870805.15274124 4068601.65689699 2294355.87356971 3320873.69502991 3269022.41434391 3034180.01144634 5181498.6605879 2673558.88828446 2720778.37785387 2049773.47170968 2557996.74077954
Gly-Tyr 1084646.69311482 1582018.84429319 1420336.34291105 1446027.53555343 1602806.04524834 1557752.49432237 824118.226158958 927862.93728394 1659673.19272514 1764066.21293553 1001576.9874026 891623.464406568 2109193.83057591 2402736.04701841 2380326.61372713 2332346.43032259 1267452.47614864 1136064.00789431 2770394.65468482 5123487.64846945 1547301.07303438 1631146.76883514 2670188.58389088 2684304.62472591
Lipoic acid 1905589.55278484 2374910.60716821 1830641.4624317 1687207.17303149 1808242.84697789 1878169.27561481 3107555.9061325 2860856.13570164 4349940.06060129 3854980.98681406 3996893.1947906 3987438.77862493 4577709.69232528 4247066.17903819 3651197.29756308 4039082.93773455 4435057.52402898 4650111.6545256 2866231.57142896 2994601.64877293 5219792.3699143 3540158.65958464 6179069.71134549 5377403.59641804
PC (20:4/22:6) 1723031.48402655 3374474.83851205 3543931.56036604 3023878.11465929 4021266.54398367 1289278.646 3160683.22212292 1567293.251 3975313.67457279 4038764.77595514 1354433.3154417 1343705.84726996 2429992.67418865 1926274.1183966 2941935.0609024 1170684.60708361 1316330.31513549 3147098.96627297 1024240.40382606 2622945.85331519 879049.538359011 837331.933819385 3196904.07833263 5964464.91633222
Vitamin A 1437562.78696021 1856716.77291314 1775521.44900296 2191519.37685587 1920829.54126313 1928709.59437638 2693126.24267383 2757282.95191968 1031173.34926067 1335920.09811848 1119780.17383859 1193766.78580632 1348699.34595765 1582807.81947692 6358423.98105923 3779553.3244399 1486108.78542182 1555652.15976767 1216573.48268893 1137555.28496041 1283399.55093106 915029.590199812 2172308.82108849 1696946.89961942
5,5-dimethyl-3-morpholinocyclohex-2-en-1-one 254929.305733925 275485.846107348 321966.190535024 307064.419900573 334597.806065619 341933.686029702 398867.039361214 444661.398154969 526516.504635473 578874.223834214 296841.691810741 329750.739291376 1075063.01389861 744098.555989677 1717443.5707938 2079476.26151653 409238.096812292 430965.204098726 5006138.10662213 4936640.56264373 1330181.3180518 1428077.53105838 1173167.82911113 510574.442982228
PC (17:0/18:1) 1182596.041 2282200.87158003 1750339.05867006 3179942.27536553 2096167.42164915 1924132.47204727 2718716.84068478 1222185.45809685 1076438.2314087 2327486.40339469 507003.217802924 2104988.55466662 3543137.02055639 5642190.69796692 1501986.60533153 1310988.24759523 2377896.29570041 1886285.63000186 3322674.04828194 2026039.9357907 2136620.7997402 4763615.2204975 1780612.28604443 981186.231245983
HexCer-NS (d18:1/16:0) 1141631.17457795 1878632.5475908 966982.186477447 883288.22400691 964513.071696868 1171261.41423326 4040905.24325404 1237719.04300341 1012301.04054315 2441217.27396574 2229009.80602478 978342.622242799 724179.901629232 799974.522135129 1750819.77230798 1892294.00749233 650755.579160048 2593213.00885868 4972765.76435283 3886213.95640941 584072.358501927 1830300.55077544 639741.197201502 567485.4506
4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxylic acid 3696448.59812089 4466194.39551315 4869959.4102252 4421227.15923944 4326434.787 4636127.82787246 4908912.26294701 5003538.35760493 4798928.6420392 4716043.24808827 3030787.81561863 3350287.13430963 4894845.77157858 5103546.17944599 4547897.35120523 4430050.32632952 3427821.68228037 3122069.32561769 4957918.94257175 4478586.94097757 3239280.10349686 3538810.1851973 4216760.62304606 4966530.1507369
2-allyl-2,3-dihydro-1H-dinaphtho[2,1-c:1,2-e]azepine 1542886.1 1954840.24219422 2144483.50208142 1973766.75610061 2274368.61429422 1839580.99447795 2478037.75237693 1980368.70641507 4180011.49997771 3861963.64485845 1751513.27170565 2652698.92229269 2786594.71514375 3836583.2617988 3619078.82094087 2330163.2284648 3401119.34247097 2794357.36196281 3994006.78286347 5017988.72773195 2060720.10797695 3261185.18620858 3885972.5888431 4527761.90325861
Leukotriene E4 3603567.15135711 3958487.54196952 4045976.71180667 4141078.45749402 6108897.09854442 3629001.41228188 2788419.35607324 3346107.91180789 4998523.50276383 4664882.36333496 2592562.97266775 2568798.53469982 3214617.43378559 3289593.68102381 5166980.15452136 5386666.67975418 4339241.5575619 4116952.37114463 582438.129971877 722400.808057313 1941713.50795441 1515720.54353724 5311439.09811607 5003862.1348154
NADH 1697001.97568589 2000015.87037904 2937160.66584173 2903134.51429101 3050185.52217822 2397093.60473531 2699481.50167412 2518133.17895558 4477941.97715692 4101289.85932299 3636535.24370914 2548818.70360122 2002251.14030798 2630370.952 2447080.45967522 1765205.14661835 6086542.72699029 3892544.55441488 1805993.48490165 1153619.5957532 1020747.12146129 591675.733692475 1638069.49413905 1463184.948
4-(4-methoxyphenyl)-2-(methylthio)pyrimidine 1881616.97365852 2850507.68294919 3131758.63954595 2403577.15043808 2812946.14953645 2815847.05537569 2394677.64769113 2418154.64906329 1769035.02243418 1557337.56955292 1567663.73764759 2176795.04102416 1611686.08887964 1481627.40537824 5966663.8624998 5823134.08616032 1631721.13640194 1239347.90103484 1426237.85828314 1036780.76457599 1906903.0512567 2181236.21629048 3670019.95970515 4368348.77435365
N-Acetylsphingosine 1328887.88994126 1816833.40762892 1969299.05802064 1712899.20361807 2268122.60137638 1633263.19719692 2063934.12060782 6322486.92114454 2161651.57748301 2456287.4263869 1558199.29152262 2246779.50712294 2063085.85383322 1686161.47829012 1790312.76820809 1582250.8442858 2926540.82080261 1413878.98147304 2040826.09114711 1361174.30107179 745471.289444508 2463206.09351498 1451177.10273667 1765005.97647313
RQH 658407.025138982 730479.483502892 552192.276946139 550457.107739238 931321.814962412 729433.468553729 606398.634525817 695696.87741114 648693.847816267 5411452.63688499 551995.731455787 496725.721529259 878001.658420439 803921.680970774 911523.16791652 852594.373756442 4919687.9139605 3225037.24920389 877660.894963735 986760.854063561 4304842.96686726 1365299.5863682 1127668.48305638 1488233.4646452
PC (14:1e/18:5) 844152.288326391 986802.443265667 1026401.43813605 1297207.35142098 1548105.45604681 837128.026077541 1475515.78287675 747893.451385819 616407.67368196 1288952.95701859 530092.975342078 766412.931293266 637085.737931844 606623.657165131 776801.622623761 639006.845763724 370695.034754511 1690547.47217124 4855667.52085391 1314856.82493463 530243.400063612 620693.861053444 479665.572312526 616009.59832087
PC (19:0/19:1) 3054531.54979648 2897142.85002148 2075196.35004849 3550492.67097893 3251592.39661834 5503040.21816206 1391004.3771149 3108371.25131875 1063461.42582748 827683.016793941 2538223.42 2190751.87779306 1603668.09263991 1577560.2261768 1475953.60252119 1428916.10223197 1034669.11440727 925439.020090046 1044806.77655803 1079950.99980605 808488.054547396 742287.667461692 1459006.81993649 999523.310223968
7,8-dimethyl-1,2,3,4-tetrahydrophenazine 222634.222175427 230970.595385173 258700.689302491 256328.903403353 270340.10587305 284115.333880101 189477.355304541 213205.321888193 201281.048371623 255937.550413448 269561.303138979 217842.044217552 1026355.06645555 1173754.98714206 2022266.09253017 1979213.53964044 518614.795582552 653366.509968027 3305607.1219344 4901307.70017657 3730695.44982349 3526020.58098806 3167528.93911935 2459576.55662948
N'2-(2-hydroxybenzylidene)-5-nitrofuran-2-carbohydrazide 2677107.72193789 5079828.50360834 2479716.46128685 2866004.39932991 3018817.82755054 2959310.5841489 2196131.37449532 1958177.29583268 1424673.86308282 738931.129704119 1942229.1422218 1839241.6346527 1393767.91177879 1496331.66441139 4497562.3387789 4390467.91333243 1352170.17108149 931875.203615488 1482379.23669787 896269.624312378 1605373.32478365 1773505.85735932 2569140.47856322 2941569.114
N-Oleoyl dopamine 919908.958738848 1235053.85045382 1090161.70830107 1423017.4348312 1533644.03800851 1283631.80870881 1655250.46901481 1219319.81921388 1050964.1503549 1400253.49502896 807872.73160837 1156980.84228606 909855.793646095 1227496.59945436 1115815.75313144 1193045.66202353 1140363.51658402 1344647.30274799 4669056.1483013 4823575.62539288 1525609.94424039 1652023.80959818 1880294.55544591 1389075.49717515
GNK 214244.308813367 200403.006163336 291617.892183497 274262.017111041 151032.003595077 104049.222144471 94903.8822894147 93662.6309098696 190695.328409588 144282.503118754 467516.914454468 217333.795116017 1912152.55015396 1159036.48816629 231026.365343332 171909.590689141 156220.266687422 129834.643589623 3025388.04049875 3379755.24675853 4912330.68431209 3708943.21128959 141819.245857458 133728.433034639
Valerophenone 1447516.38778287 1654946.62322571 2990136.68046137 2484605.77130949 2814666.23699166 3107352.63568959 4425024.15794877 3607677.95525376 2464856.76905714 3251401.25284994 1683824.80700713 1095167.52599551 1886913.64704036 3374976.87376711 6016158.13991161 2228046.75425439 3206603.44712682 5285338.13132147 3987830.02368511 1843139.43889658 1547563.5409777 2478590.42128395 2291511.36168742 2105598.09520476
N1-tetrahydrofuran-2-ylmethyl-2-cyanoacetamide 1049637.18866161 980441.818000904 1278835.06674853 896120.651963925 1307129.48524064 1132817.85604706 1111774.14166782 1055077.30078022 1058349.06921075 1570459.62662825 1232736.40755823 1645037.80535631 2686807.63867094 3171927.6362148 3427127.49917064 2969747.63999056 3934729.46919021 4059866.20234253 4342248.28510968 4799843.59230568 2873664.48633376 2211988.972 3765849.89592372 3675036.43390075
Cer-NDS (d16:0/12:0) 2894871.23832424 2447475.7991652 3166384.35325526 3090191.23177561 3082959.76738321 3256485.95783202 2764552.63993381 2825367.76636242 4951189.53815934 5198236.80646469 2080588.16602302 2403238.07775261 4356627.40329906 4100226.66103229 3746401.737 2824010.19139684 3924051.03348073 3645771.72642306 3190927.20175153 3353211.5815903 2645693.2442135 1869764.19017497 5089420.39203193 4505705.35908763
2-Phenylethylamine 1258835.99045779 1172062.7642051 1550283.91667193 1356197.53686912 1361362.14531793 1409457.88922632 1435639.39233084 1263428.65738432 1030606.6432911 818959.702437713 938975.871682214 973926.776276437 3538409.11747813 3247209.48401026 4715889.91069793 5232152.11588975 956595.79066725 964830.748022532 4361675.82931759 4717415.07562522 2301256.71903808 1947052.07980738 4464322.89978163 3535613.21102519
3-hydroxyquinuclidine-3-carbonitrile hydrochloride 439799.310018737 481929.009508431 627185.808600104 443023.638443989 506611.662568474 450043.163194802 378911.006700547 380815.923229449 312204.427763176 310713.582212182 360452.011051168 567205.069202798 1692344.17783786 1501286.87617694 4773736.00792226 4984269.13449599 1213100.29178193 1216588.29044365 3521504.21423452 2773472.69781067 2652513.81164846 2459078.45002577 6038335.17646199 4146517.47940065
Prostaglandin H1 1146735.72542035 1484344.82058941 1498469.54195764 1389122.89233391 1175528.51291275 1929605.50342582 1855084.96534158 1577918.48114501 2058610.56105465 2433011.19503562 1081762.50842882 1309222.48112577 2248090.5904833 2434660.15600918 2186567.72165429 2017726.95088554 2194598.91480437 2400595.15167287 4257978.45482733 4133398.22813856 4758186.29065131 4349508.32265928 2774421.76833224 2056847.52710088
DPK 1464162.33769496 1818724.65086119 1554296.88423826 1522488.18339786 1991213.5506946 1657504.31756946 1209065.74857117 2491101.75959116 2072215.26908487 2470246.84710676 926600.355205974 1037838.8271235 4033735.50966627 3942766.75816385 4314113.26197653 5419943.79604792 3712755.57641736 4370453.29039208 1423178.57376518 2194084.8028832 3038283.90228148 3462198.3433405 3795418.55814895 3900303.16535616
2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoic acid 1586849.65952393 1357355.42853657 2156327.8582049 1979346.33468405 2556543.89466516 1950798.01667121 2155824.5421428 2090491.87374132 1609640.76674245 1769505.59089558 2476334.28686452 2162216.56108723 4121805.20537756 5150758.448 4862348.22576072 4121051.8446343 2345424.85825699 2622551.19862398 2849901.57813451 2887328.54036876 2578054.69670945 3707715.72806899 2550467.31691326 2469463.37430341
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol 258440.122962204 248482.11820146 278850.289142724 377708.026798808 348959.569057687 226667.444883057 278533.345821674 230967.788230889 487834.589544943 803346.04135374 343866.54662459 321886.749572109 2852759.02061019 1531560.51299262 1107344.2341992 1015099.4691222 1311339.48524835 1392010.61532765 4548560.53971815 4529480.87259352 504076.76268466 274555.17406832 1698199.07730351 1535417.35222408
Licochalcone A 1108659.78105615 1948533.66311519 1875756.98131948 1582687.62961412 1935633.11066007 1976123.71001778 4057306.02431348 3979837.15544973 3895170.41323269 3550113.16352671 3429359.74802814 3230520.26646772 3071419.84397806 3723135.11076427 4149651.30771345 3116559.69826773 3988804.34378175 3963331.98484072 3563484.81356553 4579342.74287059 3680127.07382621 3332952.54230353 3777853.64367125 3409329.7281052
5-Hydroxytryptophan 1685922.94752864 2479080.5112239 2211269.25094567 2446075.46379606 2178229.00913918 2404470.47889991 1044332.37160326 1171740.32359063 2603819.94171719 2400573.97854049 1294301.24277304 1167190.76244275 2716732.24012131 2071928.59962513 3224109.03652344 3332726.11184109 1665921.71105662 1444514.91336397 3778962.45364293 4535561.50039319 996625.653929851 1921425.29315382 3277605.63870177 3366895.01107474
9-benzyl-2,3,4,9-tetrahydro-1H-carbazol-4-one 2941918.74299291 3667376.66752117 3177584.89181421 3332268.00357838 4616183.47169464 3756511.99702506 1669814.75558863 1106657.9903672 4189547.8101858 4965172.97858183 2027574.76179888 2314857.02572186 1657059.51391313 1632308.11589553 5437516.08809803 4626447.52148711 2021395.70706833 1332558.48954572 879073.677066438 858017.805632793 1316145.3143559 1215935.07694524 865614.272148943 987108.82637611
N6-(5-methylisoxazol-3-yl)-1,3-benzothiazole-6-carboxamide 191426.239906365 250290.336344866 399910.713273772 245010.786680829 313817.99000979 338605.946420219 466511.296118859 382205.216504764 326056.363513268 226262.951495646 305923.16256906 237192.536423713 207003.756810318 271422.259456533 175592.051850504 175681.979047539 252687.130358836 250839.460747906 169650.906348334 139860.683077605 231840.36897992 191600.924791681 219841.709396327 178073.267315323
Kinetin 2754655.20941799 2632545.77930011 3251113.21341781 2980627.8831528 4055007.18573246 3122493.31188728 4613652.27564765 4777711.453 2892747.06477305 4242817.81491504 4782796.97574591 3968629.62050881 2461106.25096042 3849297.30010371 3856855.7640341 3936464.91341343 3860626.2156017 3317243.59055996 2447062.79927389 2554083.85608941 2658809.35070843 2828888.82927383 5759532.88889258 4786973.94059452
6β-Hydrocodol N-oxide 2340553.66819349 2759329.19868531 2790848.36798773 2668208.69858817 3004307.19877799 3234548.04153893 1490610.25966364 1749789.48920899 4626885.6611612 4755951.1536923 1220500.87818023 1404824.0606308 1428793.50277237 2369037.66345936 3169222.98584654 3725765.02030898 2375930.23776111 2028444.39382713 2929399.79400194 2632476.70757872 2220083.97587723 1426753.30462161 3216903.58463337 2703039.57144098
Lysopc 17:0 629313.451595818 573825.343238188 368562.970773438 785790.27786534 1056446.15907393 929541.230400257 292346.853997269 479084.685432073 1450899.30995074 1683619.65987288 339451.746505615 644023.622481358 1269494.21671588 1374504.7632426 1015376.55237156 887469.676922961 413668.261100885 853773.963881321 634452.172222163 4433278.98178203 691503.189050656 892638.680222206 1830346.26175275 1640290.83499008
3-[4-(3,5-dichloro-4-pyridinyl)piperazino]-1,1,1-trifluoro-2-propanol 2472581.91844195 2183474.0732973 2414704.5800017 1673289.21252894 2277630.17970623 2312552.12794104 2556489.27315843 3063992.98591291 3256930.49683957 3178689.32856607 4213131.43073352 3573850.02179496 2672507.78049617 3393113.82289083 2923602.00993058 2800268.40509548 5353285.39637897 4815276.36060895 2795575.52348265 1334385.70368279 2442957.99983794 2390816.62156083 3964419.57370516 2888538.95635649
5'-Adenylic acid 2258082.93131938 2553614.32107647 2658926.63221506 2756940.64809261 2922054.62028121 3346911.88532635 1816571.07254675 1672149.78598897 2165347.45995685 2441588.50012104 2142843.55611301 2344592.84269137 3133209.61332944 3454245.88551745 5074804.628 3267032.08393337 3665995.44699051 3713032.93932994 2069927.09761093 1875800.23508448 2308046.77997916 2263627.74652994 5617039.52651277 3799321.42371721
PC (16:1/16:1) 1170694.93458386 1772001.26914073 1600306.45291642 423659.556172081 2435446.97844218 409774.402484123 2273635.36248333 1803035.03812366 368645.366061657 1474348.60921373 2529568.55875872 1687563.93506494 1385373.36484302 1730726.33103959 3139845.60983675 2947131.42700656 2972389.5695342 584061.668890246 2086473.16265691 2104451.99050823 826799.045702636 2476604.98365736 5074068.80560122 5038942.67466015
Colchicine 2917583.8444596 3299951.88834809 4605323.00415701 4768927.57429118 4700521.8759428 3648070.12584681 3964997.58187634 3916005.07258838 2671266.73032363 4168862.33533483 3979408.87489491 4674490.09155837 4423759.67487303 3051343.86981205 4296278.47561026 3893350.92266061 3325901.70692949 3579891.97570936 3850882.18020995 2597599.78994619 2677417.27865285 3021666.34659623 4073102.24935546 3892186.5345355
3,4-dimethyl-N-[4-(4-methylpiperazino)benzyl]benzamide 222371.978965127 246732.709029037 386298.306670122 400163.912382014 395189.927034914 306498.778796509 335393.778348549 159468.195395897 459013.611062052 465162.149791902 288833.670482404 286178.026542197 473227.391837505 346680.523899848 324255.106989082 434742.089565863 517073.615153233 623997.388989388 4051746.54892847 4334524.62950041 574411.647143797 488993.386755184 257464.783912781 571050.809964385
Milbemycin A4 oxime 2837108.3552465 3525141.9094105 3838381.81093644 3819519.5602545 4034965.03272214 4229552.9728216 2135580.39977026 1880217.67677204 4150879.87717712 4748318.90720573 2827009.67125623 3846879.58303738 1669038.5593312 1289290.12238599 3443209.46325518 2657603.42971045 2025458.82164111 1658280.64286229 2226209.48342001 2239121.85420459 2599825.65601286 2509900.52095265 1095575.71917774 1189822.32858369
7-Aminoflunitrazepam 90606.0463376238 107398.646633015 106818.703311744 101601.607005759 113529.95230588 109320.538314956 123788.196003552 102339.216862314 94209.3409210122 109858.42704296 92666.9491027243 97636.0007944722 130053.3989 101243.223247863 106581.34059472 97598.8434339745 92386.0689686083 101505.128227229 4213974.40630194 3885210.03219195 556956.750091099 698006.552402422 97992.2601556786 96610.3921419828
PC (18:1/19:2) 687455.28733474 779763.204265086 2183730.79547286 925285.53512764 2410731.95606999 2292657.72010009 2906907.14535417 2190263.31042342 1271392.62745842 735484.123070924 1732271.38961707 2030962.66870666 2381478.98667797 1622523.78069264 2377151.93247386 2722890.39304879 3582089.57056412 2788290.04788572 4202308.7013032 3054156.85721385 2030733.16838275 2679036.35893025 2109510.74338939 688230.713339788
5-[(dimethylamino)methylidene]-3-phenyl-1,3-thiazolane-2,4-dione 3335473.40589516 3467522.92046578 3993871.43849057 4065219.77756362 4310567.64986002 3943552.02846657 3392228.58935168 2991622.5735029 2302388.53414688 2095207.79721987 2615250.9334387 2554048.28023579 1836450.45226591 2218830.01961701 5305013.17067997 4812729.84333477 1769626.22785676 1244174.43388374 2466863.93026298 2007195.74888163 2229248.31739399 2218321.14693019 2683314.86557053 1857619.64453934
Hydroxyamphetamine 1739277.04148586 1688692.39193654 1912318.15653285 1896522.0852551 2238479.3339958 1796845.48394591 4033017.21449647 3447913.69397746 2203408.97589391 2499885.31917556 2259202.71528337 2195618.76355134 4683834.39958227 4088744.1578313 3625836.24775392 3465540.96924533 4016430.4500669 4451274.75107198 2732858.6146983 3416200.41375428 2114593.9298756 2001411.06939516 4904883.01593643 4955422.51871382
PC (6:0/16:3) 380383.530353604 462001.055795662 524265.600897617 335680.71473084 313722.222709638 365186.558024941 244905.464593151 146936.189722955 130889.81538195 286581.736449259 223984.319982389 196795.917861393 298874.507692084 239745.454064792 148078.862002656 155411.322743996 128356.651187103 144991.951718128 775786.697187872 1017784.5917625 4296010.10160117 3108780.7864791 458313.812813651 386572.811376791
methyl 1-isopropyl-1H-1,2,3-benzotriazole-5-carboxylate 2464372.58303094 2378227.84426764 2534526.68040687 3477130.85142829 3002173.91557765 2582870.06132916 5217341.0145494 4663335.05806918 2357320.10446814 3134061.57317115 3316482.894 4023077.05854806 2489616.55505703 2201468.09257329 3330790.3289723 3168772.19771254 3183085.03896448 3433384.16889474 2478959.8979468 2531466.92555125 2133769.64299652 1827052.37342426 2853054.62782063 3092186.95796473
ERH 872284.240592162 1102622.32201605 1539169.93767993 1546609.7761209 1429335.89978623 1801034.64826748 319873.784914448 571640.2471 368882.068553836 438532.010884636 662882.744245997 789995.853270317 4904316.36520582 4221548.17686305 3434667.65051023 2737366.9109518 1578092.73248317 814953.438160409 3974948.13297715 3868541.19499736 1276107.07678887 1265947.34012221 730534.01529639 583877.092273937
N-Acetyl-DL-tryptophan 331163.358200058 415774.932443241 547712.965777664 824461.570095847 1326374.33113154 640032.215307585 363318.90192259 886849.343050121 630234.621535128 448347.428042852 1203227.6059576 644136.283388238 2130702.55237175 2366268.87981117 1766262.52653894 1165915.15490328 1345328.25809085 1977729.91436622 2665092.90773268 4191855.30909523 2181365.67507992 3493455.10408383 4522995.85560958 2960107.63073317
α-Ergocryptine 1997929.68558669 2331927.87463347 2938783.1338163 2536971.10122978 2918285.94727682 1822456.23564499 1805138.67030452 1501023.39424018 3249307.37283804 3592248.00708182 1361438.78719896 1667623.08392363 4266674.74488556 4650279.70556581 2113482.6978365 2936475.20441293 1476189.83607598 1783555.25818661 3472730.25649754 3346071.94031812 2402788.72171317 2193457.8742888 2957569.79065189 1845493.97551641
Cer-NDS (d22:0/18:0) 2461991.48915083 2459161.37294099 2500836.97544454 2944115.99919079 3151723.79682785 3069199.58884453 3225422.57366036 3861394.31312166 3505096.03433333 3381645.77205062 3190047.72048646 4005524.80018964 3721414.02560077 3496018.77659786 4134358.91783569 3954388.2117194 3035377.46151359 2454023.9279538 2565865.62085538 2814056.15524343 3824850.04856913 4306614.82247201 4377698.28957811 4452536.95703206
Limonin 661117.460195237 735184.295319764 962689.355063019 935677.514153561 1252153.61921547 859243.265902775 658097.104882566 593597.052277627 4291478.51441561 3120985.40201302 1608336.31987074 1880796.65438066 1987718.30307063 1851320.31789097 1296359.76414708 1093179.17072519 2674062.06779659 2461906.28522747 891898.164558784 1361332.8111548 923492.512056241 1283242.89453256 5095646.95636938 1426333.87228199
Tazobactam sodium 2742308.70214546 3002036.5753662 3987787.79131304 3089972.78970173 4832894.62633574 3554920.4902026 3520891.10224935 4158821.60833101 3403032.43088502 3840504.6620176 4077136.54153406 4699094.37686192 3514155.88498574 3443660.92987737 4343141.54524295 4504847.01233326 3509599.96597747 3365217.30791209 2458770.05371928 2620129.09744612 2551448.5573755 2590577.4772955 3860689.22934143 2771759.63747394
Glucose-6-phosphate 1720468.9381693 1789963.69976892 1734377.97740175 1107292.77116502 2014178.53009684 1859330.67249076 2092340.49667172 2160478.74223385 2527087.22503892 2685957.07528354 2258591.01545589 2909839.5058198 2958025.00104697 2453864.89970784 3049851.20777632 2807651.14460157 4585755.28171091 2996451.72976107 2755826.81935275 2166793.72480914 1709032.9918933 1688468.44315529 4360177.53957056 4785438.8819572
Amisulpride N-oxide 1281542.96103953 1537706.41379767 1359449.43850704 1589123.95738517 1515420.76362538 1581256.37236782 2244086.54820675 2212352.42499282 3342205.96380246 3081626.59569309 2064675.28031441 2031901.09073219 2470757.35270704 2920591.98937456 2645279.78804713 2418411.09082379 3531580.22332316 3185211.18270964 1411619.31576636 1613393.42111623 1443415.22416194 1486472.29111213 5207212.59392799 4630436.01129255
PC (4:0/13:1) 1934756.03943829 416781.772181854 2627388.12966746 2141400.05634333 2888675.4673644 2243657.11964155 1465541.06948121 815430.655617132 4100269.41806362 4459619.29769458 1443389.91026924 2146678.44627431 319946.531488875 370613.995936808 326291.905503213 237993.59582605 574235.092175026 761941.687096223 278067.101926116 248109.582686641 177599.486435412 228817.285983255 234539.31243894 324524.484986287
Oleanolic acid 819513.720388784 1124677.63781719 992296.85357928 775549.602370115 861553.215814629 797185.488631156 724047.01830451 617641.715141853 625176.821511161 1093567.21288692 356113.830780289 394256.260792816 1271669.5996314 906136.045346674 459380.478335085 495733.110847652 554540.344199935 615747.600137946 744091.28492089 862233.797305725 4131878.71007414 3466927.7231103 1133809.78041712 810757.515544081
PC (22:6e/8:0) 618111.508283206 500665.37813716 380936.461563308 481165.693197995 804137.545186218 670718.380800817 865905.337112185 878617.9877 622518.610305172 870384.33888459 182366.950060942 207819.875764613 374714.620716126 1408961.40509679 4852028.38754848 4685931.73473786 434086.404123621 330355.705226195 398699.37221532 238114.887191355 425727.309219759 239722.857427615 318627.003891547 223330.272101276
8-(1,2-dihydroxy-3-methylbut-3-en-1-yl)-7-methoxy-2H-chromen-2-one 1871155.44417685 1887435.5878605 3250260.40121562 3397667.38742491 2628794.95728484 3879981.34366272 3471737.54301654 3742558.11601727 3904852.40560319 3125238.95094609 1868100.95145666 2257563.22496917 2397944.14055912 2373488.5545203 2770056.33783814 2944849.73186826 2375065.70698545 2065383.81853417 1913993.76330599 1035146.33695653 2109354.7156234 1679557.59868582 3034020.96155712 2176620.46284134
Isoxanthopterin 170400.059537513 187707.037957156 198722.658444339 199017.766426701 217268.734260688 200928.898814954 180097.103631811 200200.758831512 202939.018263296 230981.245596017 164034.914114464 176073.771188364 269708.666761462 246209.374637549 276156.311549578 221369.363291073 191597.195461683 167985.835129939 3471403.43108475 2926660.34303694 4064413.26493239 3910464.75357751 227869.868418168 199372.399795112
Withanolide A 1205614.63179748 1214816.03887275 1365801.75167651 1547558.37433214 1443415.20850304 1257420.67498738 1074419.24686026 1263976.50961832 1339362.87991114 1831662.31013583 1597104.63128522 1192203.51639041 3470160.44458716 3238174.70852271 4798794.34504634 4632943.19765101 1298868.16037708 1319861.42392453 287793.970942821 282307.68038858 792225.72981894 1208471.37314528 979406.660903101 927858.660865667
N,N'-Diphenylurea 1039677.59788582 1066779.52052266 1096445.6411507 1474404.89569942 1515797.2474057 1728526.68599356 1556838.76740215 1532438.69266373 3402869.16396595 4296055.79225497 1099057.96398224 1189278.73967888 1326029.43874437 1639304.29880324 2960825.67811842 2389205.58514847 2247285.14969182 1949663.45026979 2805468.90864997 3223038.17990819 1904870.98607842 2565985.25612566 2830052.455 2975305.03550286
Lidocaine N-oxide 1133377.09226798 819771.399850216 1032759.41732889 661853.557410064 620429.364746643 1057808.21562197 1430224.79864777 761265.323802892 854246.714565206 918674.466757594 1575034.49349464 1819341.66747399 3958435.92655571 4326052.07143991 3213381.40442197 2569953.83970935 1404066.70826859 1714142.06611839 799935.139763044 779080.45506154 1156553.03671979 1302561.5939162 2303137.19261476 1763819.7749644
SM (d14:1/20:1) 493471.653392288 469181.055792351 681295.86967856 655393.527702901 560881.748855472 486439.511030025 409981.589468639 404154.512363343 450390.383522923 506240.162689384 432376.915820636 322197.531640499 382924.690452832 406011.403830678 387404.94128973 4508607.35038187 1439278.14603025 578568.324933995 540221.983295021 455350.633406995 396401.478260814 420555.66296488 447682.046028862 424600.817978928
Cyclohexaneacetic acid 504012.706941999 612065.545566874 499183.626853566 849216.25711097 694494.412796562 582875.05816386 447088.916070257 601957.369627355 2200006.27094465 1755268.49742312 981238.583175838 1014438.92055625 888829.840590567 654877.166293598 1080505.80140245 953604.939952322 1273558.34488294 1006556.63598762 1132939.07313936 1368845.35650693 2109041.17772193 1927781.64209151 2432597.01192113 4503106.05118431
Taurodeoxycholic Acid 1973034.13992202 1296895.67714714 2125238.53016986 1589288.12924058 2362985.1801652 1784849.00675497 1909183.94592719 1321592.96187876 777586.063155421 2750836.64432746 2626201.17600481 1538372.7839437 1066145.32781864 4260743.45244589 2297789.18925826 2957971.85944776 2511080.87046089 1913151.6073749 1921876.47221476 2297989.54705077 3142515.01123282 1821812.67827649 1383022.71831368 1879740.29624648
Bitertanol 1154733.33963526 1453672.88195363 1313689.15687525 1372656.50846543 1414506.97301511 1391823.52295669 1357382.14662852 1651452.80563833 2260249.74454189 1747530.53134116 1213819.82330158 1700632.42099104 1728206.9978325 2049506.62148493 4772447.61310705 2577205.9219039 3970225.10209511 2896152.54312236 2333728.43912922 2058307.21990913 2338135.0763314 2122090.71324145 2794162.72966461 2938947.99279153
Acetylcarnitine 1949437.02483859 2872033.11829062 2433857.97733888 2304493.82229327 2488668.96257037 2460566.61849141 1789879.60038758 4823820.68825927 1729645.15078869 2526556.57002634 1584225.61622574 1547195.86051423 1605388.99390301 639547.318721391 2890390.52129582 2322504.3497142 1841434.8712836 1698288.96034436 1969588.02655595 2513119.15176159 3416098.94577164 3644522.54793117 2950023.76015279 2673718.37882065
QNK 1528399.93187115 1855127.94238333 2091226.77095834 1806179.54262658 2461947.74492461 2351963.15266934 986149.987114159 617362.77522806 2059698.46662887 3096137.37020492 1367910.93038413 997649.682525005 3033964.23754363 3830922.06540208 3666883.48244158 3382170.32243739 4583098.23518224 3333333.60717601 2041696.06179462 2354716.71908719 642640.765062982 915000.726515147 3211008.34466307 4033545.51375535
6-Hexanoyl-D-erythro-sphingosine 235616.890128958 286435.907347555 262792.525327162 226176.401785665 211934.905415549 252971.405826364 201988.744965191 252012.805213183 239903.949041071 252732.621117798 175036.441659174 184240.969226873 203319.29276628 240605.61393508 196234.400276305 208512.934488312 4572174.14565122 196326.266912425 166660.540503472 180493.064871799 178609.915187624 184087.482693468 602611.862926223 216972.192137721
PC (21:2/20:4) 1558836.20073043 1192725.01749687 1414579.01762787 2303898.56015578 2010065.97353197 2188756.97106587 2354771.88861297 3238819.84620626 1524869.69088607 829824.63271378 503686.302518485 1057763.72278103 4362699.59599399 4008417.09030171 1298195.97686491 823161.123142086 1286268.72462187 2352180.19650101 1565432.19464322 2449921.41710189 997575.29825819 868612.372000545 1320425.18514453 1502326.36909812
Coproporphyrin III tetramethyl ester 104245.768034131 121045.842674536 128908.96560607 125084.838435849 1506072.43578364 129858.889551804 148956.85031709 776058.458480505 142964.452851193 146761.995656229 113952.412660992 227387.258565471 931314.197730212 125716.535798965 123854.050435513 855804.239940012 2302183.18264229 114038.2585 188710.609991593 3704684.11085413 128900.778372856 188614.854550705 274072.375437624 139351.204098591
Pentadecanoic Acid 2153478.16087477 2698247.65653135 3084431.71462143 2849509.91128672 3034608.31945257 2797455.46827938 3699373.57669836 4709825.60068503 2375465.65556725 2585439.85111695 2996320.1029313 2878375.13335249 2785806.5788829 2800404.07665821 3854894.41227564 3101552.54255532 2863349.80980195 2821019.5701568 3619201.39881393 3156650.88221093 3362383.8154221 3043939.01943105 4118271.31822193 3991771.83552965
UR-144 N-Heptyl analog 1101465.94146603 1238235.01241641 1143134.23239689 1007389.67479493 1209628.25130257 1672542.1502201 1406688.11053476 1048433.92017886 1103984.28001556 1207110.79568963 1865931.04852205 1767666.40058275 1066964.65676284 1323168.18006002 1503357.06509244 1185768.42075055 928180.573835797 1056915.21829321 1253736.28028186 1040150.77097042 534187.900531407 594391.584303303 4707514.45827222 1564503.79499996
Kanosamine 1729987.15625568 1558353.32706405 2604598.78055523 1469173.55623152 1298498.03575077 1697838.6481252 1638418.32918143 2460330.99896769 1305086.59906807 1922012.44964041 1396643.71949944 1369555.14943713 2768369.0660845 2302787.90289478 908700.101510769 2492159.79118581 3054350.54730482 2035330.88074514 1582369.0338161 1221635.45915329 3723704.00201384 2862738.43901142 984734.156724526 1214105.83301631
4',7-Dihydroxyflavanone 926973.021930095 1020793.39787147 911711.434920868 1276858.55605164 722094.712561851 1211096.15846539 523584.63533012 933872.813118732 304841.04669427 406140.686782449 791054.737265189 925200.170830096 1189660.71611121 1185664.70125316 1487094.90979261 1281037.01111383 1171442.58428455 734640.485074445 2924339.48001797 2551908.60770373 3719752.24387105 3263740.74747285 2419641.21720806 2486725.49063828
Ergosterol 396206.632275708 411935.845439963 403537.725103275 425171.380071854 473248.534677078 492283.146867542 326979.238952603 347396.940916329 299026.100911675 328493.062632612 321643.78395159 315548.369579585 467451.571374191 473992.939230553 4287246.36126939 4248602.86706147 327690.480649313 300200.233280817 366022.474263337 358516.361945504 395101.640121843 327034.702579655 333712.18389235 339017.887962123
5-Phenylvaleric Acid 2342428.59497358 2631456.61953969 3453645.11298785 3531752.2332041 3104182.56497057 2909608.52849453 2775912.79528079 2484053.13324145 2813016.84657695 2953810.82603622 1551706.25149581 1505493.31440494 2058895.01932423 1545489.08024178 1211054.76474983 2206471.41191352 1675795.38729812 2808390.66761811 2848534.01786066 3628573.3745134 1585156.04522123 2962056.33555404 2913939.7121011 1343833.59498277
4-(allyloxy)-1,2-dihydroquinolin-2-one 333824.226172478 353495.156445932 398830.985194944 327164.827871737 407106.054370638 341042.886884851 435100.387475582 347225.397528005 444700.557411286 484913.3519 294122.213256519 326418.982939967 834368.722501874 615476.227414193 4538719.67018097 1269644.20026063 479640.01051714 546894.724456621 3209280.04106017 1869121.82159331 3101250.45602314 3161575.97169011 3436578.49706453 914100.811617251
Triptolide 645344.82942022 718049.176487587 1072940.62646721 709844.161420865 897830.695870369 923015.607291028 440888.30479964 473527.898575816 1031240.99892569 843971.656446494 684140.045769231 674660.964323599 1525459.42816513 860925.268243999 4536594.65209423 2635621.64911259 1094588.61007718 1272509.56896487 1125839.43903897 1141341.30307323 3241606.31405869 2636282.74136302 2452879.91181195 1754195.55771291
(-)-Erythromycin 1608576.57799413 2099028.42316049 1896559.69182734 2164202.80105416 2171905.00079505 2380423.17633421 2100235.04435458 2580344.98921709 2722903.05712947 2765928.98549367 2941144.75036768 1715400.08221609 2482704.47486314 2240688.9691905 1191984.23756941 2320803.78015474 2138618.66645886 1880037.8606349 1728235.81319202 1653262.89162603 1001552.17347137 3744677.005 2009035.35438839 1320900.03522339
Nornicotine 977704.33379482 849630.040768317 866110.611733772 1133165.55231394 1340442.24725601 859667.063401301 708136.169209584 712989.153825701 798047.798214952 830505.660643238 992494.207830938 832217.572901194 1001098.15216178 1119359.47786771 4174329.05021907 3298056.15094637 1085185.94229311 1038895.04452951 2899261.76861674 3602081.51270318 2716477.66712355 2933537.60890178 3734716.99196118 3391760.60298141
LysoPE 18:2 1094244.27641101 890980.426261229 1433103.70278828 1714022.65348961 1392360.6299939 1642245.31827111 763045.522724466 946507.105279819 1992658.02191884 2128433.72845528 1199889.99031847 1073352.7839562 2977718.603 2610446.31227585 2625022.7513084 3437325.1658093 1300745.14876186 1519213.9561472 2436025.54541128 2054440.47789442 1685592.07215782 3718805.88485104 1699855.13390011 1858262.09889702
17beta-Trenbolone 604173.694781185 796668.40413613 722773.756236929 826528.587082119 1152896.36640166 886280.960628666 640450.109644757 1360823.42635502 1478317.42201425 1791286.30756502 837208.742884088 954476.324493159 2039992.31395485 2095858.6478668 1790779.21834696 2156013.19844598 1441199.23893154 1541409.47111359 2051046.90352491 1616563.68875463 3648273.04922991 2918272.31946582 3553612.51760835 2655711.19895993
Catechin gallate 1288948.1370065 1504622.86156006 2187858.48312197 1948106.78797562 2618129.03128944 1691361.70553833 1668282.44087058 1653273.36059055 666809.304473819 1342944.20572483 1204762.648 1523681.90353647 989786.968409338 1143896.39022514 1886623.12718886 1343530.1597432 808401.603986026 1063030.21772631 1634135.46730874 1923511.7790856 3589280.23637769 2285587.02703105 1465277.87804139 910656.376780336
Oleoyl ethylamide 3039084.44459106 1808216.82989564 1949175.51951286 1851011.50217002 1805422.63120954 2788565.86344658 2076527.52731567 896299.557359581 1061564.94297918 1540646.03917529 1013479.90069996 977035.817541971 2424455.05249605 2273675.97746979 1384610.40368782 948123.764220814 1122421.67033499 709778.890714026 1123783.77903836 763497.868374326 2220658.90840889 2136852.15156923 964833.472578115 796114.447883836
P-Acetamidophenyl-b-D-glucuronide 2503896.89600643 2692167.57228866 1960429.6818958 2799271.59054706 3570521.04095002 3159993.45763275 1798605.62868477 2069137.8264361 2950288.12888144 3345904.93936234 1610253.73123506 1417598.73689571 4080421.7856977 3611788.0964782 3383509.80534145 3165559.30591885 2066102.21767327 2498271.84466121 1416991.12398786 1454516.19915645 610794.182961213 593623.840554735 1984537.85275455 1688791.07646268
XLR11 N-(4-pentenyl) analog 684506.470395087 788703.666194558 827665.12479521 816915.917881548 887445.674507806 1451838.65716291 1300560.05122443 1053663.30454257 1106550.69211603 866192.545452465 463966.702392845 572971.00617231 1410044.14820877 1230349.0445208 625247.578704296 899068.925378371 1703908.65028857 4018531.27985228 780974.131637768 576877.420774961 1142661.96738983 1661311.51114679 1302286.41992246 1722492.20955725
3-Methoxy prostaglandin F1α 1192203.83159354 1581358.60831318 1412222.96165302 1412958.13404754 2081508.85911669 1746993.17167736 3432808.17235492 3042657.81354703 3414742.4612305 3091499.45880883 2169208.26496477 2398974.56144525 3350191.45875179 3845366.68391437 3365147.51440242 2851073.41435669 2643010.69886917 2683942.4705747 1993292.36158481 1937208.75392533 1750270.36778912 1566622.28867423 3685164.02600197 3507682.1594893
3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 1068372.99988381 2326372.3334788 1519845.40356206 2948143.77293154 2706082.92275185 2079711.85528829 1541259.74153899 1727176.2843965 3020256.36165669 3140353.39546482 561152.114031002 1079924.13395398 782309.414244715 822738.618283507 2692100.77808253 2569446.29061224 1705375.22885682 1035391.71378198 1913764.05821865 1822337.86869205 3518181.42622323 1909129.08066365 1690766.19002106 2458004.96610974
PC (17:0/18:5) 1619256.41046126 1908538.30947327 1078681.79164527 1364874.50909318 2009109.37505684 1311136.48650703 1926444.27660669 1749949.36386883 1413723.87795191 1002625.36349315 3969407.84407882 2383111.54814639 1554665.05518716 1791969.95502725 1522860.11247175 2318721.20314994 1560012.64272637 2385274.80163384 1508849.4515804 3431784.38659058 2729148.75061793 1233717.32371991 1641829.72205635 3756039.40064451
Norepinephrine 909943.311267437 1099013.34817843 1321241.67017971 1118814.47064798 1425259.81545532 1179849.15824292 1278425.00846102 1308905.38874067 1118033.54124782 1346480.01780078 1645125.70982546 1494239.85550244 1127985.4956947 1088644.42060364 1562741.3590326 1403749.26788328 1219753.96010402 1308309.55050388 3358349.37537986 1135624.41106693 755131.854082235 485778.410176147 1099237.64750721 897554.625902673
Boc-beta-cyano-L-alanine 2016882.52410575 2329982.75575121 2993806.54335832 2465908.7055484 3508297.95752027 2589898.07985631 2780301.82482252 2940287.09245486 2271928.08707097 2797847.05796596 3373040.19116677 3305140.67049468 1289175.43937712 3178841.63785843 3275100.96691946 2898403.41474453 2813901.47741187 3538884.4322969 1963354.85994618 3031819.93845221 2168831.17852863 1342611.64771687 4228959.1016247 3973277.05699233
4,7,8-trimethoxyfuro[2,3-b]quinoline 1604395.06328588 2642540.3091331 1645512.72645892 3676818.35818692 1869320.90643212 946715.728267043 1924135.17395823 2032971.30234902 1257678.65138573 1794841.65753444 1817695.45863343 1057123.49653513 853591.187035466 1098394.9002502 1160814.70190674 1011882.82293678 1406833.50101625 1313984.55344171 830771.71257975 1068220.21905647 799087.476057965 609799.985147153 1061239.79454842 560553.569003698
3-(3-pyridinyl)propanoic acid 1777311.14834885 1817322.33529873 1942526.07015492 2164446.20686493 2412764.67658743 1800340.98129268 2400445.54124187 2398680.23337998 2782374.42271947 2634224.36965433 4027803.51188718 4092747.79556232 2344281.40278036 2807355.05812734 3299892.75164317 1776799.87662621 3745270.46487598 3165828.26956493 2302017.53940036 2148813.82706529 2175197.35418571 2589958.4849927 3238351.14188864 2975930.94707819
6-Acetylmorphine 660796.636554257 794202.044624938 901739.45798792 1279095.11368349 971639.436291752 1748257.40441994 1318472.037 999111.106792349 1621539.25138897 3452703.29438034 1957466.62830877 2280815.9901624 1257564.71007211 1217712.48904865 1736430.29580057 2167138.65372506 2043904.12847856 2292681.91072182 934983.670897328 810986.107876376 2554448.20251811 1327870.48564563 3966857.46863658 3911815.9640004
KPH 1248474.84570412 1933145.72394961 2438004.13810023 1783483.94010581 2238502.79312012 2326672.06694082 2073967.96834098 1571418.54344401 3255982.04813311 3656432.67371205 1420526.09247896 1398874.4641009 976172.443160345 1463799.1246467 2357646.5440951 2437251.85532544 1001661.34542931 1045671.08457259 1489489.56327337 1782918.77044841 1111823.53462693 449308.339 1642153.214 1080458.71189689
PC (13:0/13:0) 448010.410140002 460024.333760674 482798.712387377 321911.925741403 375368.380637536 2207399.85890204 334553.295233601 323318.240039272 1009721.0086472 328240.946160912 271606.735779426 384570.627078042 578983.060158634 1087559.22286439 296686.427184137 309796.953954417 2532091.09826491 2983037.77903411 298572.760186531 321829.090316909 3382109.18248845 245278.492670376 315832.246550634 283821.390563802
PC (9:0/9:0) 1120968.12663494 1401487.17680537 1550395.4463804 1389812.16675448 1451180.58754483 1541101.87211854 783351.022977408 545387.23004784 1364709.18120155 1717308.55498108 963187.587755285 1110723.44259247 2040704.42396001 3676764.68967073 1577434.32002026 948123.045621871 412177.096354755 500166.728708097 2985183.67983644 3237532.83595335 2149845.69876268 2753069.64553559 1245805.30495955 1378871.13200271
N-Methyldioctylamine 2691214.56004238 2490150.44807137 2733035.82437499 2552122.12988195 2807486.62409726 3508198.38196706 2417241.80183008 2553554.75298889 2429488.00466435 2023180.41704333 2587965.23281291 2824064.44971501 2205814.45561791 2318336.97486456 2537374.66715055 2011821.60164049 2065969.61089246 2103532.89067489 2481898.12298147 3288592.62926901 2542399.36536893 2825721.92817487 2681769.01018285 1666889.69234246
PC (15:0/16:0) 1116653.3752429 1039427.67301312 817276.764364947 766707.853992639 987332.012049343 1000847.27074508 836644.687727223 881192.317534341 1215877.97912165 1382584.74890703 1772827.23378953 1086966.1248315 3844539.88031621 1332977.69529741 1167954.16903576 1633225.01884948 1628101.6096583 1209430.62574849 1642311.00472681 2240181.06780757 1758047.36957775 729150.433587453 1441884.96192909 1975111.97771794
Solanine 2287201.75455996 2006645.30515924 2125417.4624638 2447174.85216768 2145003.82516024 2280474.64452448 705994.058425667 683109.216306563 1158365.84003402 1091223.35077283 1202746.37862023 1072153.87957044 3431576.42935604 3079961.49647003 4096022.34699818 3824671.84154146 1875611.81878397 1069980.03786373 861157.198841404 706761.477386893 506485.943838417 553698.356921185 2413389.54873528 2156536.28780529
Lysopc 20:4 414000.683852395 445710.324958474 490740.329968997 558304.307263863 364929.092177539 354682.881915619 244257.504549785 264975.664495653 649484.956066126 331862.341449615 286084.606799022 293360.84555381 438998.777631618 382533.730985633 347359.419821592 416830.160496054 364038.528130683 295008.332936871 3192702.58160236 3259014.43635036 439227.301117244 606343.677394066 560827.838291872 475932.294551487
PC (14:1e/18:2) 932135.820530928 810818.840160276 790889.438401954 815743.297030003 1202471.97690387 1238801.30423234 661578.096571417 676714.43735327 591065.082448767 612873.828131603 1332085.81428424 2818920.26842645 1105271.89960693 994906.506294292 795141.599997828 594140.325200041 1291129.25700426 700872.295044169 630722.245409941 3191425.66076275 2315062.33583305 628836.134159901 529255.072974342 683567.226657132
4-(Diethylamino)benzaldehyde 602168.990942957 685974.561330777 692747.232219783 627335.310633619 751074.510705743 438936.712257833 855816.838006601 655450.280447158 596387.372709201 2095446.12962204 2825168.18811161 749401.022174343 1168236.97743301 2634922.26443484 2692559.9886519 3713603.25423745 718088.544376988 1509867.31204863 1019665.76909374 1418307.70288284 1302384.21714411 1690250.55660464 2989071.03415618 1283694.50779709
MJN110 2337408.17738626 1291777.32902627 1250037.0962505 1841492.67493769 2589184.914 1164473.98736474 765653.122225786 1425747.86475549 1608905.66512996 1090068.64314808 1356366.13710623 1534953.62243186 1101761.08481361 997037.370830713 530425.871639653 648456.886184492 466012.177408748 365001.405447063 2870843.40066949 1965477.06140617 3204443.63045346 2335864.10698261 2394115.65586606 1996881.63334762
Terbutaline 436629.19797388 668003.716120634 464407.155070361 465668.178384729 711832.175776853 480926.65325015 572918.471974559 380117.582318116 452167.871136515 897841.435450123 1077833.14164524 499080.669838558 562494.676669215 1304025.08377479 2024014.91137017 1680793.93171075 417086.716929613 566171.910132686 1290504.88392456 1618296.37027438 2713957.5774117 3238347.16944017 1622894.69369943 1649619.72208089
4-Hydroxybenzoic acid 2521797.39542642 2954854.3180689 2829269.67337203 2978428.58376994 2614001.29012788 2767630.57798248 2311813.9121772 1440582.80004468 2031945.8589814 1103099.00595698 2584571.25352723 3818908.59176536 2539408.83071108 2630294.11209025 3207373.01307642 2998425.34824036 2586334.71090132 2067083.15182515 3060493.70509827 3053723.98348013 2419570.77894813 2161171.8327084 2048510.17851629 2356351.07726019
PC (20:5e/22:6) 856216.81395893 1203834.45689366 1657668.31738113 1384934.79344932 1332352.4135213 1075456.39184494 1024383.02910471 1926567.74033413 3200384.86197505 1347681.43893444 829085.163663776 1338532.08512467 1849403.81186675 3414548.47485779 1488980.85100784 1037008.11064226 1184915.15917698 1439434.17139962 1711909.44913779 2174693.8367469 971488.717155156 1740436.9763257 3353059.32727032 3320529.33376476
Fenbendazole 1928191.91928153 2375105.13026456 2192353.00057209 2345174.77346032 2487564.02497481 3206579.71232817 2539108.27463592 1411659.17660886 806461.728336262 610974.093835359 1927929.23723615 2039793.1946496 1393375.18533392 1748017.93206088 1474737.9984878 765249.513735346 1307625.33534757 1215547.81507933 3043719.29908561 2811410.97882173 1925260.19642813 2787863.37083404 2640136.23256069 1733190.26691352
6-Sialyllactose 1480116.82949029 2037221.05424875 1964481.43011256 2467733.85957565 2489807.49568366 2484072.63646187 3544793.86305359 2251030.86079109 1095586.34192504 1466042.09463901 3703160.20476405 3424613.99471465 1351494.39840706 976997.396001264 1342506.6834644 584542.292602112 506823.312637892 443240.305564229 349499.454939296 384242.466328133 358042.912610676 353844.351907501 421818.650533512 419677.206312988
PC (18:1/18:1) 1985073.03755726 2409543.14399838 2512008.54282665 2202276.22044149 2593621.59217062 1708301.01075658 1998867.1980295 1801042.03807001 2913717.42268547 1295792.4109325 853830.194129393 1579566.90792237 3117797.52663023 2589942.01405661 2639170.51225349 1120934.80370269 1109212.5253255 1989327.81834335 2158376.05387023 1925647.3743509 517106.235777845 3164466.93572841 2576021.84205904 1474990.20015235
Tegaserod 1913141.55337758 2129978.70524861 2438159.11004411 1911239.67708178 1771144.75172502 2436977.40204904 2223961.70719778 2426547.13048961 1216358.76622318 3339180.22215558 1500785.43543466 1259237.94231188 2558112.01071009 2736761.43055093 3090096.95033537 2064195.52490134 2379977.69199615 2298518.77635144 1771387.03163668 1751275.68554742 2166819.37718994 2561527.38567327 2545198.73089019 2431681.76879802
Cer-NS (d22:1/16:0) 1745634.07405217 1943721.69356629 2129352.60424026 2003637.76493772 2228823.83817235 2119429.43337072 2250101.46458676 2587291.84713303 2451369.36905775 1867815.64496606 1670771.61422562 1761341.78090515 2539690.38176138 2300264.62091901 2966722.04653138 2972325.62628207 1806471.78234254 1895762.31578674 1818094.79539706 1841644.7932919 2169067.50197947 2694554.82387537 3686590.11244328 3563313.18456928
[4-(tert-butyl)phenyl](1H-imidazol-2-yl)methanone 179183.959199313 167337.326167627 324145.355226798 149108.091015517 216692.563835975 156814.563018699 240719.576547531 311963.025585685 256252.66284181 246704.477458431 326069.469728471 184178.436115382 441303.461795853 529528.374233837 3801090.41224484 3307808.06300191 214815.32462004 169679.955740771 2015044.12659902 2234967.23333135 2162372.29072035 2023879.54544314 1222873.62620541 683326.733558471
2-Benzyl-5-[(3S)-1-isopropyl-3-pyrrolidinyl]-1,3,4-oxadiazole 945150.14054325 983765.358315488 740013.296774719 1357559.98082223 1355834.93738487 918998.592409395 367930.552925991 492754.149067894 955791.3669 658848.06277782 937908.23117291 1108252.06467928 2344290.74633623 2934331.91349404 2340536.93323026 3509115.63262062 521622.240991797 366335.583362451 282621.322931895 461069.536142059 1071797.53972726 1055252.08729367 914821.052011629 669904.251893785
XLR11 N-(2-fluoropentyl) isomer 2421042.33418567 2657893.85984238 3265068.97273319 2434645.13410751 3300545.82639372 2788143.74531777 1275675.45498351 1299776.29721065 1636748.42484066 1569919.71821627 707131.628773431 834349.322331116 1912311.45574287 1433955.14116299 1663884.24891012 1762689.24237257 2355430.42110963 2125109.00901508 2773573.97100559 2871998.78703042 2853656.16499112 2780339.45222397 2567556.53877697 2909730.0707052
ethyl 2-[(2-thienylcarbonyl)amino]acetate 1058996.82214298 2196733.6052543 1830711.00282442 1491030.22044831 1207641.33524219 2363693.04529524 494166.050778783 643121.241007911 3098058.38361085 2769271.80923105 1819544.44590874 1487760.64510756 992680.122362853 1159439.84092169 2194819.87178388 2101351.56706925 619760.868250087 570249.259687498 846363.097868982 606156.948499413 777865.332667795 766819.186700616 751830.27871571 743962.335660701
PC (22:6e/9:0) 144242.070932949 173846.977381734 176205.96932089 191516.138236664 202187.526780314 1999669.33169943 228951.618541063 204121.412133715 901421.991472074 181144.837158277 193619.608629311 225402.643160099 553143.342681437 941814.623721217 280889.533037241 198558.049213404 1989402.86167112 3469768.94055795 207037.397411243 156736.34797912 1562940.87119216 168604.00599556 256942.44751416 288755.814621648
2-Hydroxypropyl nortadalafil 439439.469540449 548891.337831498 370060.391053797 489104.892032397 714057.133316612 583857.852527685 269766.778796534 516589.575497634 506233.898638076 323925.549239994 203647.555901129 417858.941411017 243572.567908373 305951.097417581 2654398.11042204 3482281.46580462 196455.666114085 235036.702907753 239950.350024688 230412.36456453 555983.449966106 600621.942602639 1649460.8199817 1266803.54548509
PC (16:2e/5:0) 451036.571812082 706481.947401324 314284.23224922 650555.693256173 447870.146802174 441157.054869243 260206.999493219 211383.175218009 359967.900882354 281830.704693484 318648.505722505 298872.582275369 1972924.25272925 2062205.18486743 331841.926899142 605977.781174875 645758.492340626 207537.978416125 2888563.86112175 2973426.35857721 348098.236499057 286498.090046722 1818034.85652093 1751169.03939397
Dioctyldimethylammonium chloride 1935541.51381521 2681165.93803005 3230544.96429095 2681304.06191274 3055238.72068186 2859837.79367778 3013904.3989556 3645062.3748436 2719428.29317332 2940415.22104995 2649521.61745713 2565197.4491535 2798587.12188717 2583101.40666714 2920484.77105411 2604715.23929308 2597930.32220381 3032080.47842814 2839970.76718825 2474585.02194477 2463967.98612544 2905827.67526456 3054070.56099972 2928388.01077731
Naftopidil 242760.038254044 471327.766990268 350563.709138831 367229.317005026 424680.509479243 339674.777303721 285725.217264661 398635.481615868 303500.261415547 338727.805860763 346086.094286289 316386.745765946 863806.188399633 762999.738417144 429568.59024576 1231542.9236217 371681.515122217 332271.874653037 319307.891706317 316580.705234331 2408735.5597948 578927.480779542 391822.825426425 3451931.39964186
Tryptophanol 554148.186212183 558388.693683855 773050.806113838 684766.273633888 720860.156271005 499394.52219475 660072.682583382 736801.745200962 2377365.48695959 3211962.25321041 789403.203305292 1080840.49138283 584276.455783865 801504.93885225 1016302.96863103 683574.852955916 1535945.82288043 1195049.06201062 1062854.40358502 1241943.75657207 2963919.51234121 2830552.55678944 2637258.06098706 2226844.56816373
N-lactoyl-phenylalanine 381246.388232331 231400.143319775 338789.881817036 280838.787281131 412468.764086896 409047.590188823 659003.304919561 365523.055954015 349732.283611973 405686.11371517 574588.754611564 775655.373851544 1326956.23007306 2025030.67685868 1110886.32942131 1537982.01822039 1246159.83236856 935442.395602298 564277.61969023 812411.010741233 2982874.62763959 2763023.61393932 2541310.01853796 1183836.37609751
ACar 22:5 1649769.2836107 1830417.98076251 1921521.74447828 1867446.98334744 2087532.65004183 1604895.5484036 403810.179936357 191730.421251795 1690955.6062965 1321543.02661718 1089374.24994772 1492085.34173892 821468.588933128 869712.574281214 3319236.46954311 3389557.31793877 1860911.01198322 1658069.34326981 2683279.35251323 2810528.22919626 484030.554627365 515462.004598167 277547.944497284 317532.086122479
Resiniferatoxin 603725.298780196 487972.931858531 833838.36897741 655132.285644619 603637.227837537 650284.418502501 861222.833565518 890123.100502074 2981950.13978274 2466969.48701267 1972902.32150081 1424144.94819416 575630.432301098 886877.925685796 1188346.50841582 828623.374575879 1621715.81670353 1669791.52484584 869997.916615594 1055902.63391311 1013961.61578588 594784.680093697 3062618.06003847 2057845.73764268
(±)-Abscisic acid 782283.236500887 890825.13640827 1070876.17886208 1385269.09263884 982073.304996108 1232955.34895813 1136565.10106303 999576.553351194 873687.532398146 1589857.68860839 1236239.87217256 1226646.58868738 2448718.53659581 2288718.13138203 2507300.75429182 2010028.18163267 1843227.14073936 1808359.51629053 2127104.23846231 2876138.7222421 2107646.87444108 2420340.28518571 3578170.8341506 3346340.63229016
6-(3-hydroxybutan-2-yl)-5-(hydroxymethyl)-4-methoxy-2H-pyran-2-one 2433467.17594003 641522.262405428 720255.28696746 1123193.29213599 946728.4392 685650.510412753 820423.703874055 829941.174899024 833881.297470422 890758.713901161 653081.351558387 524201.834196428 1253009.35390368 1343528.78373896 1385196.55344178 1487421.90897327 2009624.1968683 762490.65696848 959006.129303536 1244667.56773927 2452626.39062528 2631561.80354913 3684087.4828555 1632713.09774589
Palmitoylethanolamide 2490269.56444234 1609255.95961914 1921939.08797729 2421470.2092495 2556988.21292195 2044503.42961791 2630000.42624907 2247623.3430853 2164441.49439432 1844624.60067558 2084997.20700049 2258204.57862728 2616751.3079038 2270973.68170277 2492080.13473343 2075606.80324376 2154501.5310026 1989255.42673145 1961304.55168459 2511941.03939817 1460808.69731465 2340324.08031188 2368327.77103702 1978552.8621515
CGS 12066B 1104424.26165378 1307996.16781806 1371563.09833468 1277856.99191171 1535051.05478737 1132374.87934131 1615874.5700406 1836543.47910807 2097811.50122232 1642873.85533793 1322826.90839572 1566060.43941812 2029764.29642976 2505569.90091849 3265655.0282931 3322983.93929642 1207151.70593285 1339341.65186618 1422479.55928186 1320384.43518166 1579188.20401195 1761282.42150074 963444.541398915 1579444.74415743
3,4-Dihydroxyphenylpropionic acid 2229400.03872618 2485618.52909011 3070930.81029712 426674.504026793 3050312.92547768 1790377.0831137 1886006.51539337 2198851.02184822 2737899.88933497 2869653.17213154 559548.082218608 2268621.14768007 877303.73236449 1446589.05621486 290583.741684146 2214017.95646898 1203037.10833435 557159.400099703 197149.63009341 181501.389390017 236151.121483754 247094.90697345 522931.427946171 851170.667645234
PC (16:2e/4:0) 1055817.43825932 623963.770427121 722891.968388447 535840.049766295 599968.088841871 332469.309265658 278333.399382367 249296.274817564 341730.969237429 301924.187616558 711839.308696574 2118078.21876876 2047277.0316923 1059572.18646188 521447.410440603 515212.698217036 3389803.3813352 713933.66109126 1855541.40468404 497552.705371757 1495718.90734917 1857821.62277627 487605.259627261 755496.004752489
PC (19:2/18:5) 589896.071909387 499084.33093347 478201.668930878 700647.236491577 409333.083868762 715032.553914478 405105.414070735 385031.619218553 955917.560523803 1165896.13696907 1705694.15791862 820972.372377396 360912.918099969 1722059.55277813 1849497.28465888 1121918.85842864 1433636.4948157 2304971.78087556 2741435.03673708 1378965.77706675 290995.638858591 1610267.8234287 1642912.09491435 1395840.74360004
Melatonin 2380911.58082761 2022709.79184248 2325976.63222086 2188307.70486346 2906704.15124329 2410952.8708707 1691499.93490243 1329078.83118583 2044608.69467052 2358226.55505398 1245699.7029188 1481574.39323113 1702875.30683296 1634903.55187219 1846450.28234533 1599564.79727603 1433386.75841535 1618752.93054659 1392428.59703689 1788631.76114591 1497845.39034989 1067180.48084908 1650441.57301602 1825354.30502628
Orientin 860385.590217313 1247825.13191233 818561.997823785 1196818.00432901 1509958.47832102 1100557.29016665 956826.889546108 857548.457638052 1061069.38502089 787543.848456192 1105500.52795018 1428503.64042226 1190602.6466807 1185796.64669654 1229116.18833722 1055196.80554789 2715172.31491345 2743203.85684899 393976.798160879 414739.672094684 646545.244121625 591752.278574546 3484176.12524016 2972073.56982081
β-Asarone 2363470.05527614 2279509.58053763 1883797.25083559 2526576.03753196 1793644.13238481 2213715.01394253 2427703.96306308 2732959.79618688 2483989.93177462 2173490.22946435 1347262.00077147 1247841.35097997 1056757.82288494 966250.776288123 1586345.89702469 1261594.69919856 1029681.72336441 1222734.99098632 879607.054134805 949546.463247184 763181.053679719 904526.749493725 1351704.61972064 835557.030466179
5,6-Dihydroxyindole-2-Carboxylic Acid 1650811.15740474 2132782.68006947 2292505.58571813 2347359.66022896 2113820.31929379 2247718.30374576 2684282.5484965 2458570.60367258 1715895.60635488 1896393.48417998 2289424.41130254 2234700.74449265 2026488.71661901 1461708.55338163 1431801.90945556 1090454.1604128 2609283.9193124 3134227.78258197 631748.276061868 804449.97502515 1081933.95635923 1137101.91397044 1741469.49361058 1754400.84131431
2-Methylbutyroylcarnitine 645093.525858382 680482.661682455 1732784.17936999 1800534.62278033 788442.707036668 904117.55106623 586579.572213404 588138.642913217 709919.028745946 1467760.51523317 727560.787621814 292525.428150528 350819.65492654 648791.684684858 1242193.88628523 465376.111285015 922076.755256251 1267404.50666667 2647433.66604528 2663317.96035085 1123970.43148567 1093852.11755717 393807.163817337 383149.716916794
5-Hydroxyindole 1241875.23337243 1588823.93794466 1604418.18069187 1216702.49384323 1527488.15724829 1330781.99604152 1834932.54773097 1655435.583 1318920.65158415 2228480.25064496 2269682.13311117 2767059.19738575 2009969.59005435 1529899.02912516 2101871.907 1784441.67384725 2386787.43729687 2148438.25833964 1349631.6333009 1384964.16066059 1822181.93514804 1924007.38281944 3362269.72800145 3148060.42097019
SM (d15:2/20:2) 817983.642391285 1742918.80490642 710028.557990398 822354.685950429 654101.049100169 558776.854259907 513139.050274167 368912.214619884 491949.2912 759837.533011224 1493997.94310779 836417.290658731 545490.28158103 516327.62987381 869630.919032217 786999.549342997 1436956.5044775 620545.463249543 2038047.0526971 2652216.43779071 472078.959378818 378554.817897009 730711.801729357 546282.587030576
PC (18:4e/16:4) 93270.9611581683 112186.255006276 120936.163420325 166877.803738245 128551.69065582 168602.771418583 130321.79957412 136242.005349346 223995.535197179 93334.5731401572 88594.2128939933 118965.031573776 223133.308093339 138728.284809848 188997.265522861 186586.45074297 252403.876230534 457044.701905879 2614820.38310351 131189.511816519 178301.631958333 132697.136877451 421523.150642361 170773.489024104
Serotonin 941760.952296334 1241650.20026942 703146.911756547 651154.165283102 1162673.2455099 1436585.63073494 1634148.26613247 1558718.86849845 2724495.9608062 2569997.02797754 1477729.43772133 1450007.04806397 1748155.14499778 1780974.3046063 1558094.46092251 1154838.48343311 2691438.05 2129658.66046026 1290682.80768931 1290930.4292888 924813.462139131 2713483.47037162 3286777.80535001 3051802.78298494
PC (14:0e/4:0) 580051.60294029 911008.04323205 565090.973266614 677844.020138716 733707.477557613 503057.880589387 371958.617584012 387807.381760905 2708605.7379521 2290769.76177514 685270.813123908 598830.054104337 1449493.15053182 951294.806904629 1833126.23531031 2157014.91998515 1649137.93169631 1187568.14507382 2089173.09428919 1717736.5808214 1688216.5051879 1298282.19121314 2477794.39985126 2363604.74065982
L-Glutamate 540083.084277858 1177477.86352701 189210.164222324 635544.00168127 427075.787222651 647499.24983476 861211.157066257 579074.777834331 278990.055360066 377514.634939847 548703.201888138 456153.541434649 807504.296949973 2904191.40900809 777367.771365677 502392.220522413 359882.322771219 418324.342127195 2561437.74417348 1818440.07343853 776243.347114934 385970.739694255 407713.915638505 1059256.10118248
PC (20:5e/22:4) 1284780.70813085 1037954.6898049 1052759.53766884 1359387.89953866 1973802.7264784 2507157.52642357 231447.150533008 780533.628496972 211660.958086196 215588.974841557 227670.53199069 223355.988069684 3049197.49424339 2603228.97854793 1589965.71151764 1303161.14024792 1340557.02974089 649452.597222946 1978870.65228523 2036354.17417584 2648094.17963369 1431501.55776951 547219.09451403 476347.6852
Boldione 1136213.65718602 1131696.19109681 1076114.78836281 1472009.8666666 933648.71251554 1267167.66502394 1579668.27156124 1506974.338 487690.608711576 1417519.2023866 1546988.37026811 1046957.35340551 2247289.49873259 2079193.30366988 1747480.24617557 1763790.61873549 1471927.27361055 1519990.60821465 1651556.06304562 1648277.9345871 2328501.25879558 1265533.05642107 2324555.0021272 2996402.93934743
Tomelukast 851945.094235022 755269.833328947 949194.625132703 851541.414688331 951133.21404243 1640255.79312427 1224451.62601094 1294669.27627519 551874.399305831 474941.03976007 937810.992586481 1102251.7730087 2145047.70453682 1737825.01096524 1736706.69334055 1993913.62108901 831038.651039394 978262.609890044 1130505.35642946 1222833.19231161 665394.381123496 523657.116207366 3202183.66874424 2490964.65533298
T-2 Toxin 357475.42877951 488875.369344526 260633.977657365 318715.048414191 436630.934386065 289691.297314815 262260.005875759 246464.984582262 327385.620606255 242824.958297406 1024101.16081929 803578.831935171 657835.277185624 628019.391423444 1099726.62587203 790862.639433888 1218125.32574502 842468.380896041 1715997.18844867 1320160.84364321 2428256.39672036 2579817.44709286 1446791.94827774 770935.832954555
All-Trans-13,14-Dihydroretinol 520046.234432408 307517.808283488 280896.853739145 262880.354695421 345663.161444875 253893.742066051 350210.772045003 340053.69785781 240724.155126484 359298.044758752 247644.418279605 236548.622705316 2897681.90785355 2554827.80543093 1157988.68924452 1138538.51855806 216771.052141219 224255.221803825 300711.839246801 336824.768863893 1567895.11367522 1512344.9785468 295315.259129133 262005.792002567
4-Hexylresorcinol 578203.384559759 465789.226617101 459453.079339587 988545.472620871 642950.753298173 678305.302477635 466224.081366801 631576.518170989 783116.195519996 924598.761573308 784424.025488508 907778.060253024 1621808.29412518 1421971.87309882 3068625.96712825 2494070.19243978 1631578.70508311 1543439.93176351 721115.891734987 666756.813573457 1558610.83367499 2082985.515 1817509.20235768 1819600.13007973
Arachidonic acid methyl ester 528480.744022016 1135292.93833355 950141.487967135 1150983.27066755 927963.770827233 1367878.86187497 838865.573003578 657974.270471827 1781442.75127104 1522822.07664962 970360.243874117 976209.853060572 1744642.93389291 1738717.40356266 3065139.76407225 1747000.5392203 1539905.13508897 1462352.28050239 1995571.51255246 1906763.22867972 1199954.43406666 1116754.14810739 1222027.56419667 1271449.32402724
1-(1,3-benzodioxol-5-yl)-2-[4-(9H-fluoren-9-yl)piperazino]-1-ethanone 560563.683701291 854128.45268493 850648.944505052 895484.192144731 770887.100990434 807835.236791997 232359.548179326 418658.145735304 1867347.11235259 2665912.53970625 304945.118114418 587303.031388848 1899689.47370985 409219.63893137 505745.921303807 486684.640962943 905250.368480625 1224643.61640097 843319.10009039 1044172.85559129 1352663.12334714 1131142.90030009 1086641.39288779 1142105.84428791
PC (19:2/18:4) 545730.934933882 1072557.09010725 731230.656477415 1483988.001 580307.782792039 476438.568519733 437297.482208815 586659.768083893 346034.840882724 656051.699547367 792765.157147916 717706.519918692 668589.062680569 534272.807876531 520071.287118894 1185356.42659824 1134936.75179324 923684.230180079 1587817.24051963 2419972.61334033 1299894.01981682 1581666.87535425 1023878.70181382 478953.872761912
TAG (16:0-20:3-20:3) 339475.414430977 350741.882224938 460037.173595679 444237.769210015 401907.184987127 683677.116487124 483328.260453866 474000.224688428 1813084.53745059 376572.967115186 386018.976556407 371935.216937236 352118.43026429 758303.40671256 423177.777181333 372249.917238722 1941942.56335284 2796429.87358824 318488.604677927 296347.41600343 616399.330395011 335474.184564913 401477.495396857 401273.266939189
R-1 Methanandamide phosphate 484656.716574133 613276.82174608 326576.326121388 383204.06498746 373111.372525565 362573.922721656 328954.72268665 315416.902169447 448826.13815897 303916.612203008 313310.569121542 754348.684497386 1605120.81419385 2636909.53755868 1056947.38669148 583796.057266848 543863.215497057 249422.119098013 529113.854614424 339869.572075719 333701.683114726 330221.628311362 275287.599117894 337591.789615998
Epimedin B 879809.822165758 796185.003480163 411150.882544692 806468.086212489 1161359.68773673 1231212.77972688 983501.735725246 515738.91921044 597645.823425812 301248.462440876 774266.060919398 1256509.21606634 315624.547311994 742612.076044899 1149179.45063387 748917.339416265 755991.300892519 257689.56533923 165928.426671103 312815.134093634 518402.281020232 331723.611219452 3032545.75210514 956286.733827037
Phe-Phe 956935.855066358 1346049.62708278 1346804.35792701 1168404.89244428 1556127.07109119 1458781.41389326 1225844.51914437 771542.138823736 2060101.81753016 2534818.82959221 1572279.50299055 1131473.61798319 2182733.6073787 2193901.79958736 1730752.39108714 1677164.03041145 627882.137506188 1027341.90978893 924069.50338748 760016.869823206 1195626.25035996 775537.243221198 1999018.49973279 2184894.68069105
2-Thio-acetyl MAGE 619792.110204328 739697.288163428 872057.838197703 1041140.72524046 730545.441858742 975596.050394062 1058867.64782907 1005679.36101221 1569304.85847156 1100069.0585961 1112854.88847274 1238647.8627195 2367982.79437935 2534335.52699361 2391437.42996744 1471804.11478516 1695488.63830405 1566790.20538908 1908385.74836505 1369031.81410927 468498.524692971 305488.101197654 1123811.68353634 790681.690918051
cAMP 1702439.40509644 1933464.0525469 2471597.53544648 2061664.34994011 2314330.34713028 2123655.81373226 1140930.65162876 1136262.03837822 1626239.68729611 1587065.4339979 1544906.14228847 1643841.60894443 2407032.37103732 2031472.81826924 1288613.40813719 1036845.83962351 920606.276502253 813133.385871162 1640885.51960718 1744609.27038078 1072540.56548693 822841.378457544 2259741.37245979 1593085.18900056
Choline Glycerophosphate 842847.466559425 599701.657637517 575182.810061313 585464.175811597 496646.461944891 525863.999786356 369418.972019562 395794.331502316 536018.530157275 524211.830671886 477016.61534274 498434.713972358 549643.34882455 523248.991461093 555936.534123285 449656.275447277 517470.018407953 380039.663767879 967293.911044572 650625.827981876 2316258.64531254 2212655.7687383 816387.823944324 751146.749972039
PC (18:0/19:2) 389436.771709166 429886.875148724 453170.794356552 460900.418125869 561283.112891682 981925.784639935 683751.47470115 739219.204372452 551747.073605946 417117.755599054 641616.712846485 504445.591032483 968135.134221025 966833.32327789 477532.476692522 452877.073985278 711218.598809214 1365034.67030943 527744.419842495 450056.774908949 2295712.13175798 753925.578740916 917092.695231745 451126.395795062
PE (18:0/20:5) 686166.818486808 1014787.37162768 739937.99777369 492377.897970066 745673.224415628 649809.833526797 978221.415398085 718367.082362218 570538.194601375 698029.015942445 1409782.30836963 2140433.60307446 1257760.60369176 876649.618644149 1514400.89230571 2154523.18565534 1384888.67264252 1816723.12644531 2220778.73775578 2179538.01333809 1740409.46275309 769894.666263887 665762.825317146 704800.64976947
3-hydroxy-2-[5-nitro-2-(1-pyrrolidinyl)benzyl]propanenitrile 420105.92004117 444500.399323934 572165.942696447 483687.04840246 510125.881780811 536119.4365 460189.586441006 359090.191709707 379812.946934916 482948.573848644 350718.818129162 395364.772583519 1723130.95643582 2455017.05422324 2807070.32817293 1720821.62776699 593785.020926361 547745.340772706 1857594.44056712 1944680.47003451 1128229.90674648 1241679.17207291 1821010.82901745 1321890.23193182
5-Methyl-2'-deoxycytidine 934812.421026932 1412360.90452582 1233124.98758341 1299641.06040912 1610675.0576517 1614647.08636037 1094845.47559699 1223245.46202839 1440867.87288723 1615713.80829097 1099582.07451332 1755738.91081119 2350954.37590912 1901429.25560868 2122352.23817147 1738769.0934528 1707397.66949068 1673080.27937148 1359291.26382932 1136408.35598973 1430273.64727691 1890438.64906008 2484939.3971178 2624230.4152452
HRH 890877.286417827 908110.084338758 1021669.49803209 814208.522913411 1380902.18756937 1216388.10238456 1190353.39889545 1240158.64010613 1730461.31862898 1734316.49948389 1508005.45905652 1106294.38364177 1530952.50459849 1571512.65854311 2605203.95628757 1809618.99831459 2544835.97747767 2382192.33532911 108920.171705939 108076.230926994 1440451.14927133 1282534.06950992 2702920.74500825 2604781.44645065
SM (d14:3/19:0) 777914.082583926 713107.343289699 928619.190209613 528677.156450009 645887.073685131 1725642.24143723 2229417.14599322 632455.275242246 1807540.14918853 686562.733932146 1867020.05370353 922174.68958859 2416666.20019867 1543195.38263167 1140536.06005604 1865940.62153914 2578419.90468997 1236133.3893395 2120424.84589488 2217307.18500121 2024052.13927013 683255.50001578 1018664.66456179 850198.339419793
Neosaxitoxin 1210877.25747394 1278363.25244858 1221321.25534303 1015385.16900353 1279050.24567202 1157181.57177534 298684.765946342 473702.613729979 1326590.15815076 1312301.26869463 414553.763083131 433476.394434005 2582865.35217871 2226033.87279055 1764659.21410175 1037366.58864384 576192.059437069 325938.025081692 1872658.09387786 1697828.65666601 1276811.27250843 1278948.24005961 1737174.9277107 1555908.61696854
UNII-UGT5535REQ 652227.544565325 940610.28005541 629665.000054711 414251.173099423 875126.888092696 685586.367315112 638918.412463711 556323.702469813 2265647.62412446 2223597.49463345 1063795.05263471 1031972.53312047 608117.683149709 942842.774720521 1280917.61843508 1084382.7791537 1589723.44512519 1255452.61083941 1407335.17432158 1215719.93580832 1651360.57869021 1470136.20997628 1915715.46771231 1223145.38244213
(2,6-dimethylmorpholino)(1-methyl-5-nitro-1H-pyrazol-4-yl)methanone 1232920.71267407 1419034.52807074 1350761.06608991 1442095.70948131 1443230.55800184 1604038.23036109 1650483.69213232 2291829.27885235 852509.529321513 768221.829660057 2416751.27809729 2934333.89247228 1753655.18117336 1259066.55130257 1077156.28401673 1003853.36809944 1124272.19349246 779013.936917058 782417.417578193 786389.508338699 699438.573035232 791016.847643285 1093030.96135766 1094068.82857134
PC (4:0/16:2) 1329637.53187504 1393868.27947353 1631535.82370782 1409581.44133782 1360914.98572122 871735.662461468 994314.520346585 1077624.43279309 2235831.38893113 1621938.99987162 931505.865393032 1173752.23174344 1973991.86367516 1898937.10413079 1368249.7259181 1365673.79912936 669157.589658353 327425.901859807 748506.921357339 1400545.59958413 443776.488822126 391709.565183254 1585745.74562933 1113046.65947277
(+/-)-epi CP 47, 497 1136531.76605282 1521201.30913042 1815201.72701307 1146022.31626076 1781267.50545391 1831833.34721674 1251224.19105812 1290599.7592644 2221756.39401148 1289303.7956609 702519.950692799 1113102.31822251 1991452.30655178 1904275.66287371 2559764.64647597 1895735.88154756 1224535.32199278 1472107.12151341 1876386.6156142 1255492.92792803 1171125.75151559 1111940.94234197 1297838.8113845 1376463.7698481
Otenzepad 1682895.1925497 2228517.50067806 2316138.45393455 1964567.79403433 2338420.79927163 2235391.82216898 423689.134254629 220911.921867672 543055.354882979 616706.665425669 452115.561063499 538013.798027165 1086713.70748544 1075340.54658765 929128.154810436 733440.304968988 1056842.69049949 1172845.99868587 897908.330480588 715542.98836151 242503.413878216 493179.08480164 1044090.51768091 1008999.3432878
Cerivastatin 383250.620034136 335585.586463609 370869.737125654 404386.516756565 546483.540264093 362257.877911276 338934.200441634 404448.91726308 351955.809518206 401460.871610401 473203.043186641 470427.215366881 1752786.88248658 1306476.93429819 2639883.3014642 2088509.37081314 763564.816090092 636729.734346145 450189.473010004 378623.387192018 849964.58064499 714765.016490804 1084444.01557308 801373.089382905
10-Nitrolinoleate 1356752.21725204 1679650.5103811 1823544.49899162 2019748.07629102 2023943.06175437 1620329.20296492 1038742.66781818 1443216.27252613 2077908.33877191 2044193.06288386 1134002.60999183 1074413.74902429 1101855.5884514 1073721.38094887 2308654.8675047 2024821.31140554 1651707.15076984 1916863.95248422 1873865.98282613 1578521.83694267 1295795.06095438 1642956.98473966 1617025.69993562 1516659.80278019
Ergothioneine 1151606.75951175 984253.604142409 848380.373087446 1770964.50205264 1444273.15830073 1035782.45604425 1036826.20054559 490307.97945808 1216175.20318187 870438.515326341 1436813.17478487 1866234.7776007 497147.009526631 944241.668817328 1906348.26009265 2450008.64245052 1527173.21017447 1959458.56063176 1026956.78910923 1089789.05684262 1347748.52193185 1383833.64688397 2512739.62947548 1526619.06823109
SM (d14:0/20:2) 459140.529405783 436539.843500221 633897.70037615 609797.400134386 521860.863401659 452597.617477873 449113.62061476 462362.014378697 419056.449764498 471020.725721197 402296.190000018 299782.052796161 356284.386121148 377764.942764424 2617211.3610851 1185731.53273823 721296.002426178 650040.841333912 502638.410335475 581466.047315444 368823.585579333 391297.348917415 416536.532962216 389773.265424964
Cystamine 574810.735301078 933516.301252988 884443.090961972 667528.738361815 1244676.01753279 861435.599502917 748602.046089582 965703.891927204 749088.496374335 863132.115089682 1108475.89299662 1023253.36666457 832333.105009423 709336.981301537 1023188.94703225 1392509.60907526 1233126.42870159 741702.082746077 1238409.60556943 2072138.27806467 1036270.74660896 993264.491242597 858782.813287888 557781.698066082
4-Pregnen-17alpha,20alpha-Diol-3-One 759699.898002205 866358.438136724 948179.494660192 972551.426208688 913076.569470394 1026261.29533984 930067.079907601 1012338.14407493 1231964.07483671 1191290.01167176 527759.836366816 539094.61686751 1005849.65696494 937605.290370459 828439.309083613 852161.701486408 583209.283961931 686098.165953725 1229438.22907256 1550775.26768841 879906.3387 1006168.20743624 2493781.99128362 2431085.34112699
Enalaprilat 430575.144911447 488595.440151735 506489.519948556 547011.156468623 584066.382109931 563645.421323852 583597.493829995 574491.211793059 675416.055332112 653690.423 512886.675479289 553685.806554438 684250.290600836 545149.564694472 727451.627889223 575153.335777398 2497498.45616412 500882.90352732 689511.678334748 816428.949860683 1375732.57459168 1099378.50931484 885073.084912641 583775.52699104
4-Aminoindole 364350.327595281 417126.803282858 450409.437419858 483444.809204978 493988.660790074 486746.574191971 470395.335043964 517241.430860188 531791.001136744 537944.887680982 438663.618793256 490994.761128538 672091.878275152 732765.906264685 702803.128832965 547294.195393215 510356.94462777 385849.150538516 2024566.28661065 1782899.74185899 583042.804016287 1087954.87229961 1718353.36278044 2356401.2560737
(2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid 456680.79748259 845405.279781838 506837.313596146 532299.516475372 713418.605103771 653549.716850954 674413.634390153 699914.518306564 709339.295482804 821351.18842557 1134587.69755149 998716.379763474 2022539.32183826 2254280.47680252 1411302.49995464 1430197.19151701 960324.278385784 985069.444428723 1468939.13090861 1219678.00938886 739099.961969847 761544.750430364 1165771.91785216 888399.911832673
2-Hydroxy-2-methyl-3-buten-1-yl beta-D-glucopyranoside 855723.091503366 841542.402566237 831482.196152972 927413.006342655 1090445.706 1325467.4311513 761239.814310235 751961.977443128 2035796.92910684 2224305.5659456 947144.599290174 986093.815690726 1425279.50988227 1230391.91251022 1616956.72903875 1395550.61409695 1960627.25124073 1445001.10814318 1368793.69561236 1349898.49975217 975706.132169416 863563.656609623 1304903.15350397 1201209.73124981
L-Argininosuccinate 740609.129207947 452740.995774483 608490.291104909 475942.892430479 672036.887016223 574491.439170497 543372.529547112 574532.985315947 541447.729855138 557843.651720663 670794.716642018 1252811.52945596 1073939.42560917 637686.078228018 1165118.18486899 1084653.71920158 879932.103864687 1069586.23556575 968281.092172542 913356.132235009 2061543.94910345 1602621.15234314 2161339.72368182 2282650.49140514
Etiocholanolone 1259124.32687834 1549917.29237571 1473500.15476208 1594372.58819839 1748727.21975977 1465603.99104132 1804113.65961882 1798720.68550899 1813992.16694599 2033159.52900289 814617.382933293 1372924.9483838 1866711.85174642 2246756.46198534 1710969.76693999 1380211.94809112 1449749.95259413 1524384.92933788 1393572.74011896 1649597.86197249 1080572.96879961 1430500.62563818 1764127.38424365 1756616.98659478
Rizatriptan 450150.509962522 925132.848133343 1407387.12604537 1058742.76132662 1646932.12512711 2227056.7295514 754819.605483108 783390.228640239 401388.772900949 495125.668683945 404959.85541304 287468.905763104 1295415.60679158 1043259.03105441 1747087.74735604 1544806.51554777 736991.228503363 980574.826534652 1726527.18622057 1030826.66039939 901254.102273672 1012328.14827442 1413783.78052201 1292273.47752438
AcylGlcADG (20:5-22:6-22:5) 156538.889732799 187072.629115519 179973.275664621 159308.270405502 186341.719641851 2205195.94210452 172721.823518443 190911.800571267 943845.552186461 106466.944888672 146461.464049029 154035.152980964 183480.857769603 311635.085905011 114184.230002864 125196.490985518 364697.692584464 305967.326637146 92189.6862886192 121391.612283328 97153.9196135217 103551.99678076 135002.90447812 110206.449009999
Kasugamycin 372485.276763547 456118.012668353 696906.444311612 773838.608297479 409871.113969625 500843.315214975 594856.760886793 896715.206008304 1530664.35917711 1366357.05804124 1280340.86204999 1878095.48980854 440510.958828192 295346.05113089 579022.932753597 518867.747018825 978456.116837029 621945.250881285 806357.685395865 837453.825170237 733106.023960737 666068.268084106 2520697.3138645 1533581.59244314
Norfloxacin 727790.082697731 774014.356106852 714559.540757742 898823.923853578 908660.075352825 856573.809696177 811290.173928355 795323.319510166 788361.350907032 878469.801614951 745013.935877566 661801.029531867 1909548.63462749 1988322.25049046 1395131.93379779 1363187.66547938 1143585.59110112 994916.00155592 1916900.02380831 1736083.23044254 1705784.97983189 2010788.22319873 2173330.90574342 1891137.68487618
PC (14:0e/3:0) 368923.087723266 454593.510375672 309096.165880801 421364.928355115 420133.24421261 347923.307633257 309836.83500371 295713.059917153 337034.090667622 348876.509918043 239326.603645153 261421.348330177 331610.960778806 522642.269833087 1906268.93134504 1705507.96100381 298391.163097804 274064.387653428 945980.812359645 594345.697917456 1565572.85714837 1994682.32697544 2330410.77983884 1643802.28482969
PC (14:1e/15:1) 927809.92578487 1158911.29874191 1079672.81857054 882722.650946317 2313908.28733935 1239089.06425023 1739279.03588547 2376227.9409242 1240556.38241438 685878.799158548 960709.700674374 1088392.89526748 891651.217770706 421069.816812391 335598.959443348 1358071.52241653 1060761.20012198 572505.699049784 264172.363526502 514080.457722993 304269.163815996 462723.364541558 724892.701624606 693125.255609767
20-Carboxy-Leukotriene B4 390572.967425256 713545.492903335 861441.180680335 536117.104555789 771558.650928294 893478.13940567 900392.860036004 635811.771991137 1082977.45862016 1303080.51958813 571690.257004182 1231112.21907761 938213.344462494 1086025.21779151 874418.321562143 1164744.0120535 985953.774058137 809207.799610764 662995.84208536 666361.666515435 950417.082231249 809222.557799746 2304734.14422362 2231238.85005665
Rhoifolin 1642389.21919944 153628.399244839 279441.798836947 173480.895603839 287759.033104105 240387.119729949 194480.211473856 296670.415783583 200428.962372088 225306.795086145 2244762.57903419 185956.941935891 216141.427253215 236476.243102845 229678.737371141 197556.03032277 182838.308496081 240354.936583421 150506.864865938 164626.308622981 139088.799617328 171598.198726916 229515.291237007 186554.74781817
Emodin 585228.699482055 1112405.71686323 974404.221962321 1556886.17239143 1152146.75799345 728237.459232199 830100.369139589 734518.826933267 399931.643196353 324156.154722769 559057.50818142 592085.39893917 463293.420860648 575985.777490439 2077929.71425243 2160882.57033259 316400.994468246 321351.084679488 1422953.45845344 373734.170994297 1236274.66601319 1302379.15310909 838019.122138477 1076371.76988696
Dl-3-Hydroxy-kynurenine 560314.466426214 740933.069476761 664389.578251035 602102.473271178 768126.628165389 814415.63063679 699300.756445538 705681.718520624 1432853.75030702 1564841.78648277 1478532.74544779 1618390.09872761 667551.775624184 762445.960505414 616929.312132452 713031.416366516 1392045.15383102 1128908.51732506 1084435.37208962 1131919.92721425 1138854.01613096 1210160.28632593 2376624.45293238 1812128.23735705
PC (20:3e/13:0) 287033.86713054 398058.239287758 430651.520268211 553510.734231682 463817.880064187 2045406.16528315 416549.837392521 264280.396590069 1561209.55192616 326837.822876395 216151.922903094 335024.907655956 576299.115244198 435306.079793386 377665.914563799 253604.952541616 1023017.59509977 1603927.05926539 331072.314842134 272595.329567206 1257730.12546512 332959.227041101 672450.818619552 414928.20879761
Sinomenine 747073.348009762 671457.794632653 550689.607195346 888009.331315338 858364.361042577 794191.904814171 363261.632674075 393476.586208073 1667666.61289435 1677732.70613539 335394.793163374 294432.352919427 1038068.57898513 1289341.23192362 2209718.08686168 2093009.23935051 1111080.50795775 924752.451379094 1595082.49869332 767979.457423363 1755770.7321781 1346469.83123958 510938.332260615 453735.215643037
PC (14:0e/6:0) 1553194.98635648 200065.634053113 230405.158509865 228962.541571471 249880.840177844 230960.621859401 206902.79532223 222865.935826498 231451.086472049 256327.182764217 213414.085698133 219171.202632131 241696.284852576 254114.060820064 243645.758168309 248683.80499475 219510.948586835 227912.88649622 215113.802402844 207889.670113378 235809.956986509 245439.924030192 246700.880227548 231061.490402571
Trehalose 944951.30821456 934445.79275166 897375.48111691 757787.55452245 818127.510346717 678489.731098993 846523.401727621 814833.370449338 684336.553249191 543513.024432812 1794078.34800811 780347.058677176 713155.357381549 529781.312714855 586646.04293184 597059.209071356 648107.935961794 597463.894883363 452205.76016638 537114.8193 524135.668739133 559049.458323249 673892.755344333 544436.947511947
3-benzyl-3-butylquinoline-2,4(1H,3H)-dione 722629.682773424 864533.417387727 946540.403312144 965072.280799994 1126531.89894079 828106.931315285 546043.446400102 546005.892153801 1149903.79009376 1360323.41865693 831713.281622907 1217301.58772783 1159679.06600062 1196396.91925743 1533181.06460855 1477310.13364324 1207056.87240361 943850.692576593 1610248.94919824 1434796.27918657 1272974.63644574 1389131.97170901 1824163.5042522 2066042.38614483
(1E)-5-hydroxy-1,7-diphenylhept-1-en-3-one 392351.72956229 588820.538741086 468219.808637862 780709.885555184 622920.758029822 518645.896599879 763689.487669376 752678.035288737 473448.797050947 559037.292152818 952262.87039479 1792352.46119837 1164174.37545998 1136608.6449741 2046403.13808053 1058935.24303575 2065208.1127593 1367873.76592588 1014627.00176257 1390123.47881151 483545.2928 483528.028403787 649694.081615901 545953.368758632
4-Deacetylneosolaniol 232463.460832529 283306.304824486 239978.171944928 267928.478504232 313918.514312788 280729.759156378 266745.481806013 193650.221232104 536440.401622316 518218.349286172 231647.652786829 452731.959391974 1442824.34818817 907051.631957084 517836.845834634 587365.821375243 388224.47984555 600765.863842947 1376799.16945469 1686947.58864343 638517.434376147 683353.271123522 1264366.41755113 524132.468070209
Viramune 1003349.85304947 1341490.34904627 1200514.70931083 1479598.94774018 1148889.2752226 1400985.77650556 1236838.04226999 1345944.39244345 1324310.18916238 1812818.40477488 1155009.13563193 1100852.6205743 1477901.81737664 1234338.89923193 1410854.10263298 1383656.74622385 1354271.91479403 905571.137902801 1363063.90927841 1107119.21324448 1046204.89578109 1268301.08575632 1596740.80731911 1200620.72149661
1-Naphthol 420571.231935862 690338.072735412 587524.503686983 1799679.26506598 566325.989316296 698016.839095946 334638.538706469 574136.377092707 513106.157342139 595409.649 306210.360326587 330417.268231609 389626.825530886 482038.742665549 333327.496363994 509877.299500463 289228.623410846 241758.091610651 229776.810135218 258872.584350439 335210.053655131 240253.111330961 454775.42357804 294636.925585195
N-Acetylprocainamide 934175.654384903 1090005.93154829 1264982.85355084 1030783.44187536 1154152.70120722 1312674.42434727 1697483.77442003 1512808.58872092 943374.666505735 1252542.51483692 1002376.23435677 1079136.03203685 1797559.89742793 1817944.96874299 1525555.68868649 1392945.35336953 1637384.72072569 1719568.12407394 1595209.43752823 1286802.57236594 806544.921316237 718881.549317946 1068138.35142054 1190352.94298406
4-[3,5-di(tert-butyl)-1H-pyrazol-1-yl]benzoic acid 474538.651520641 561069.024387529 590449.482743554 618026.132006218 587956.390121207 598057.271138129 799665.059158011 885877.206711319 999171.526360077 1081525.5305187 599549.483328789 590299.608444505 655144.224364453 622231.895775965 700229.98187901 602409.504355082 740710.39634484 749034.891878827 1053264.22130056 772066.956472659 1550509.6874354 1663051.44728871 1010811.37534758 935090.327378556
Gamma-Glu-Leu 450712.169523732 772613.696414301 450209.322555611 662129.153435395 596509.693851708 983232.261167005 843931.70097964 673577.64493818 737783.343021556 1226029.86922671 367928.331876096 584945.668825543 872269.489685264 1360476.51487639 1513516.89030006 1871230.375 1841755.37751602 1027695.01891601 681191.146428444 458824.060365874 1338089.04696705 912624.678520552 808332.91094411 575474.811964493
Paliperidone 232606.876381192 290413.296332277 405693.440500568 289594.358273302 430357.876672913 352736.482761085 268972.175485567 308833.498071076 274269.22946591 297722.324679824 287148.462712635 323569.198195348 465417.046699886 496410.987175483 390276.421063673 376156.369474235 368205.513021981 326931.314685518 507275.191893223 628461.75359824 1612883.69736866 1480154.50356987 651437.627026985 498614.551204836
4-(4-bromo-2-thienyl)-5-(1H-pyrrol-1-yl)-2-(2-thienyl)-3-furonitrile 694183.435534487 524406.690650016 553180.688083395 565923.509210562 583036.809963809 366984.058280036 611102.566210827 617935.240315014 626119.873030924 518854.349125936 512498.18904225 480100.416811944 291904.813182676 532231.416546118 318841.497299248 650199.193768398 313708.314870954 1821484.79831835 257011.867642364 351956.942616775 381789.997095228 387507.668548143 451590.169574733 310812.098041764
4-oxo-5-phenylpentanoic acid 428098.377339277 469101.98890888 357945.775421198 383200.590619429 366218.719777416 431970.049827151 424159.001147556 469347.876803285 784944.260997012 1716309.97126641 275829.490769845 483424.134042147 844462.236518629 363790.211247539 680706.517034249 615434.032931818 402895.595582089 380678.923017232 426316.375398102 541899.146818384 399197.493166112 392634.946834805 410355.529747358 425672.144640696
α-Lactose 614766.09294258 931344.887665646 762372.995876097 810803.347369068 844078.149866142 611805.652554724 1173201.90726097 1220473.59554029 532141.000824491 742347.590211182 764089.836713889 1105766.30157106 1458574.65583719 1346711.31470636 1597940.47210563 1171399.9259711 591788.622834228 861718.137213203 1168235.82252284 1000859.19751991 1235798.31042446 1617228.3201963 337435.101101782 789680.101519574
Lysopa 16:0 200050.010028362 231801.072865467 226735.898110676 256090.974801772 264536.524267074 243432.772872053 281391.210952603 267628.710699976 282793.621049837 335249.772319353 233656.633217117 229824.624903036 347054.218442693 289898.065527347 319732.021365312 261835.378851335 271689.097583117 237350.570527279 1104291.54258396 1562097.86163496 270546.544352387 267374.002599736 318737.151960668 317119.020967479
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol 663860.197124162 1285225.92898492 764074.956458026 850976.562429355 885840.86360547 1150527.09506914 779736.311346244 709182.290716054 592533.379736308 1092175.37167267 589884.490262992 472272.535582789 1665352.03674056 1621342.31259998 756870.466749215 800906.44706868 744547.139142135 951875.497451416 1477387.74964301 1560965.53823361 670704.290848841 981796.930316951 1128454.0858398 987875.576867374
Cotinine N-oxide 566511.096348615 590681.650252545 621612.777925931 650644.893382114 703321.940517405 632668.859586693 880702.734201724 1138481.0640367 1119975.36473021 1307055.87512997 631193.06685536 635365.570217257 810028.152421914 934751.885278176 800040.25519569 862738.903536104 843061.304257639 788377.727333714 1260492.98928775 1473414.05579718 1144863.37456806 1613281.01824946 1280269.19799046 1443355.75904183
Chenodeoxycholic acid-3-beta-D-glucuronide 219639.052301556 241047.534056987 257804.258338113 262743.016036362 264897.795105568 260908.937711129 168697.470069575 177213.7809 170091.863672982 181474.222277039 164877.691721973 168533.486743139 163066.927147138 191631.277624078 1937268.85319982 1756450.16925861 363809.458123707 369713.765422865 466440.564736228 249084.475739999 197066.899065638 188217.982371519 199227.850150908 215858.073267426
Prostaglandin E2-1-glyceryl ester 515603.60102564 813801.71854708 771356.4456 992849.303184815 806916.027540668 888292.598379817 1090734.45399436 831398.450469149 422894.821930833 493274.04513511 610299.459430153 420269.731623525 423773.554928536 317546.564496128 797374.092257464 797047.667523737 1739357.39246847 1779767.79708601 674955.353530465 580694.128275179 334993.685657409 295355.165428538 1163336.54630272 858200.442633979
2-hexyl-5-(4-nonylphenyl)pyrimidine 565349.314636034 1324696.16835363 1326503.26556405 1672115.96802025 1275629.47653914 1337429.62465258 1531515.30430446 965298.529287334 807875.147200697 1036367.26850918 1449096.96097028 1254048.51876228 1519497.6017448 1017494.79578051 1656776.39735578 1148500.68378513 1519147.62948349 1235396.49307559 1188173.55588595 983956.416176171 1313258.73970819 907552.1865 1158812.21873507 1078142.487
Sulforidazine 450699.554586966 356192.682594409 462176.632779356 438793.4266 485637.499796354 497861.075035337 494742.655181856 369566.63523106 1054917.22749522 1186980.7032408 531228.555785193 729691.75981776 595374.541426111 1251263.47357765 723889.902233249 513555.717445161 734623.192418764 652462.611882475 1403404.39938256 1524370.80993771 520697.816511987 626369.585525039 977787.499277462 1023469.07337405
TAG (16:4-16:4-18:4) 418570.926722296 351723.920520614 389034.170601913 393629.414448512 532536.237491091 1664321.30011949 725443.316711705 342644.152685683 388515.886570574 436280.083288867 552502.818466807 458671.698647146 477202.494081627 456619.853164738 464371.03446128 480142.143348086 529949.135431776 374689.507835549 1493688.39973825 495481.463391817 420594.044805839 413453.242869934 404081.040633835 394492.360256345
5α-Pregnan-3,20-dione 278822.2243 315666.882328532 413624.077410934 377269.628407089 400719.175914664 298383.021289366 269815.270538478 309502.893744257 688809.11581254 474144.360578788 219182.940291055 251017.481555269 1565709.39446569 1289049.48474853 1008411.59981992 915701.958894142 367127.041896743 478508.812898438 356793.501690393 327277.64900496 339377.89274325 279370.667695132 1929921.51977101 1731675.83456283
SM (d14:1/16:0) 816292.539495134 739370.609216051 451123.942496471 388222.802640297 436305.433539766 498697.858670476 682248.387861562 432529.146764379 372968.589143787 477089.32319653 526286.590646936 911538.5633 359414.161004919 381127.417559077 547454.171818367 425549.556916474 374748.869110479 493602.060174714 481068.986738131 1216059.51859452 1278070.53348124 1522582.63791507 1788198.60322482 878722.894271663
5-Hydroxytryptophol 609098.179901756 852001.244186398 868999.891411202 986025.31417054 1085120.50227399 761746.51672162 604756.750587685 755567.83962182 1005952.40781498 1281454.72245473 889300.570360738 1585016.0929706 1044546.31661243 1566007.03672576 983404.337283803 1168669.8905404 1267008.61491306 1258818.73897588 651463.483150675 505791.664166211 596628.925114368 673505.70203212 1876485.10159408 1443829.50697747
SM (d18:3/12:1) 60029.8474153137 72256.5727255141 76778.0302407689 71007.4801260684 76381.6445783055 73549.5993179372 83283.2728111985 66620.6117073999 63382.9597214802 70107.2686795222 62345.2562672628 65688.3770252784 89122.9662066847 68115.2747536189 66401.156832456 65663.3779810143 62156.2833474525 68291.4814078185 1122131.83177902 1458380.14077198 63673.8158401017 68715.9622648479 69261.978480265 64998.3593340897
Pyrithioxin 253089.595935207 267694.309926213 255889.535049337 264262.65772785 327832.58346514 293733.979429465 268302.478705059 249976.445109816 305181.609004024 317593.826295836 239034.390429858 251088.3996 355331.439938238 327746.766815209 470795.529535341 405733.227551859 272834.147243101 244059.307849362 937970.173974478 1449958.85334908 273981.570924609 286290.755437671 309400.936187912 262153.187660729
N-acetyl-D-glucosamine 253712.410722861 545324.660487367 1188234.97646415 319797.526580767 473649.190850351 577646.978845132 593762.395574626 379892.640613792 229124.395389274 270055.434444892 539253.493621071 752430.993874638 1687796.01288927 1598568.54620688 405276.277278584 316782.087927927 681867.595047587 1335738.72404717 408751.744171423 217172.839027043 562147.596679151 333156.188355929 278509.814489236 280003.225067821
N-Acetyl-DL-phenylalanine 500844.985812503 612280.987310409 681243.62559624 649701.197727869 723738.647785726 809130.400665505 784841.540965099 1110294.85988482 1047697.38881793 966802.406211583 1134947.07035991 954609.912269915 911255.214108712 699301.802227438 1061210.48948047 1028191.67048344 1035395.39961255 1077129.35607213 879014.195385534 1028826.2182141 1101321.68261111 941602.46564518 1785375.17525295 1680228.2566688
Uridine 5'-monophosphate 401037.963958171 499873.01829582 607443.854248803 613790.382856076 707761.947693633 530753.851637491 579427.998679121 548504.072625057 757176.174190238 736590.912377229 714038.638140555 580062.501604741 785689.061738137 890449.277205907 1172486.69858845 795504.074619252 1022973.63475223 1210914.60569636 475953.583623439 480426.172719321 1130437.28206072 1473695.57602399 1053069.92872138 754472.129658936
AL 8810 432966.596382286 395427.548418381 602134.469493895 142140.61615326 157915.284284013 160341.202726601 235377.371966491 564137.459979434 250054.613408967 122103.74853526 57979.9325423674 62341.4066727863 135298.73680797 382229.219059175 302068.587649197 123386.853910697 364013.84407947 379653.106927734 455125.71780982 1376139.77299425 56978.0243286385 63846.663946029 656076.434813645 100066.735175053
Feruloyl Putrescine 181270.132153473 162350.855886608 184882.94611865 158626.899863233 206406.637316516 207643.970796431 286818.396947893 149108.7336 276757.788921465 321661.887014798 137417.6818 150132.378033295 285228.990170401 234741.957863219 276375.21791194 238181.125656466 239098.766193598 173736.84659649 409400.331598221 363668.468809302 651988.886201984 640760.360896737 1698888.6292717 1609396.49969231
Tyramine 362607.212237287 338788.246092188 447286.839548509 365367.26129379 394170.949496775 550329.81034704 416605.315397431 564918.900701465 1125444.10948525 1189792.94596048 782905.754728143 824774.126235037 498032.632352602 621243.601704944 502530.116674051 593494.370821512 769794.763060038 772467.068645555 495124.763818656 564902.222768139 962770.917022053 646970.034024255 1581849.48410084 1605811.45495515
Δ2-trans-Hexadecenoic acid 1178828.71141503 804777.623920369 1021579.3715472 939939.495486595 1090985.48962546 713953.532687154 1058370.65177252 696012.322686327 786997.268032351 651342.879576717 785941.917248313 1202122.6665789 1091915.7110556 919621.554180683 1400453.15755003 571858.111918771 736108.048662106 719116.956855378 832776.806500584 1063676.77050707 723846.906045078 914618.214973963 936742.426048193 945280.814783479
Cer-NDS (d18:0/16:2) 514664.839093809 888592.459854846 753227.703709752 784058.476661058 806485.995603205 797640.097518775 1618476.6009956 956812.054305847 887655.419257363 504122.981653712 286345.903170182 585655.735604708 1019055.03929302 892993.396272603 377115.516005101 216163.181264527 664107.593434381 542151.4674 1078759.66690808 1310805.17723081 403906.402122154 519253.336819936 1670163.18136651 1578865.47470738
D-Xylonic Acid 1139167.09428615 1298432.54592295 1372580.75783696 1314980.84719593 952979.765672822 826496.872435845 764678.38584373 778852.57107229 820419.046685665 881703.370567347 764760.446465593 545534.823246392 688529.613522035 671413.171831539 691788.626412698 635703.35165954 792118.122824327 983030.572569747 917877.288933598 773674.559403406 673515.564798119 714555.319303006 768824.574742828 687730.278367014
5-Methoxyindole-3-Carbaldehyde 944738.884 895992.950034486 978605.311971894 481361.616558536 1255268.73697691 1211251.378 1486313.34418685 1572693.20966236 1352542.61705442 937290.126269756 498735.998022875 605766.613080194 379278.018307124 358061.391372111 599387.051877961 432853.662339461 351260.184346061 388537.640321447 488900.34883141 556537.431741773 709373.974865308 695544.495669917 348801.104094045 352478.065897718
PC (16:0/17:0) 398104.372180205 483760.922071728 435992.387134771 493215.66788676 456745.761215742 275848.623722822 266201.296092868 387994.421075503 308051.536533037 258884.702134021 332161.704691892 667169.190404269 406519.198107049 357097.975018945 189226.20470518 166214.560310245 207624.630682375 490600.638363823 150080.423140813 1298120.75509386 817162.236858407 482722.281923794 234609.225697659 391544.264616772
Pterostilbene 426961.347750197 344187.384011254 253078.134851817 448171.667125135 400538.863329183 335418.515725178 167988.029738539 193230.720728416 1339644.30258935 1034078.07563884 360219.153690025 704655.797717333 1289289.50330367 902194.778434653 1139423.97586388 1089432.08800897 836284.587660512 858269.162183353 769496.637759065 1003212.03171621 176183.150691558 188912.554425708 263171.829667873 300291.485630051
8-Aminooctanoic acid 1121414.47852672 868848.214245507 1012630.632 1120444.84686712 1395334.12153364 1071430.22891849 739112.643360774 833969.504256298 947429.331897426 941280.424837801 645951.984038521 871664.76940349 1176895.93743911 943956.257175205 1056281.07495356 742047.902371139 667618.572496289 692767.254512834 657231.62609026 778196.113204606 600941.253022192 717582.882839881 955650.886795138 1181642.32500845
4-[(4-phenethyl-1,4-diazepan-1-yl)sulfonyl]-2,1,3-benzoxadiazole 284424.077119555 260717.920766698 472700.006740299 318873.569531886 579090.981496903 307271.830158813 412834.645756207 307780.141115326 388071.352278138 488832.427135095 412107.899049275 536236.496273087 484705.093686621 383664.082461883 506092.898281189 438696.456269301 514446.235032861 295527.209363245 1260001.95009531 1117955.74707437 386271.689396726 481265.554740361 1264130.35324686 1270305.59182361
RPK 180751.435852525 212597.740577211 210268.992833401 217413.834072256 235292.180280849 231682.684150913 184760.613281264 189842.517920855 238456.601721711 239772.201888413 211657.193870271 226261.225743919 278778.838361504 273449.239934428 335220.888601815 307646.670349256 258179.261963769 245074.20892119 230851.719381836 239467.448623296 1231640.4179408 1320128.65385742 277444.811718983 264476.908747387
J147 342215.837277098 228585.215055281 601999.447383937 295859.791254283 609597.185868708 408916.434870942 532822.7382 558696.854832631 717868.123011273 1390314.86659525 1085630.67524864 809030.873905504 427184.282505993 387669.080809715 420882.267348764 444899.812596478 881049.631329362 958814.931739728 511038.803618724 244148.883977952 580198.43055257 380901.358036165 1341841.16714243 1381678.93614947
N-[5-(tert-butyl)-3-isoxazolyl]-N'-[2-(trifluoromethoxy)phenyl]urea 226990.142315054 555096.445752745 507978.713346557 440881.442915758 683841.335645207 401363.941647159 287219.557222574 330628.229983733 1297667.19654319 1337683.57796865 721136.018284423 574541.913759031 637264.745680824 625587.552653044 1351923.76067899 754945.390380447 714081.231321702 666144.983412291 638442.10053374 292784.809681949 605209.890360777 576698.797712521 984822.78140179 1067129.92241377
Glu-Thr 392251.462447971 418079.695470616 400372.269081907 287408.28894004 562861.821866302 433073.505728555 320432.572206584 360582.670498948 435868.793467012 444256.92684096 332111.417903086 532848.672860563 1457442.00224813 475355.474095784 450491.237151445 561652.237925328 563785.705871577 477604.543658468 565025.000112227 463673.099242644 722347.986499343 650867.924296986 1092193.70352606 913190.891826443
Pergolide 139657.683159548 172597.990853445 170949.33186756 168183.372211636 186809.040895933 170711.782259051 160573.795453251 164310.658006453 163418.361522287 182698.11517199 164585.477029146 170648.116619627 264686.957457947 215256.81711786 237059.682208927 258352.360765884 195969.775982725 185297.36427782 159315.290848352 158492.662708584 1256209.17114225 1012547.17567866 210056.065573444 195786.688309804
FRH 521295.825106198 387607.578277617 323551.45364893 263673.879541725 725707.628186006 450148.240422943 1305932.34184818 774620.38202007 1141442.26980636 1203416.1437582 610326.13225439 850890.017855491 1294604.53221684 1337240.78385913 1015055.47416348 505297.238001782 837499.513187133 1358555.43893848 558104.926796997 616976.820548042 512673.810476242 232002.799797262 372413.477094184 437886.789513198
Guanidinoethyl sulfonate 360835.710157886 470832.018932331 369916.648205481 498191.948831371 470647.328035658 343728.637342806 353836.516705289 339011.72146254 469582.883146531 459461.104915675 371864.429708091 688833.569116018 1002749.86745603 1124686.6468149 886924.520784533 861002.494630875 897011.425896198 870926.277535085 673988.586688275 639278.845536295 590259.334223958 1234666.19331551 910201.13131577 1076313.06316813
N-Acetyl-S-allyl-L-cysteine 334927.400380593 969886.768620468 1004658.182 940301.03858818 417285.437865933 969520.211884316 705576.607137239 740532.878674514 883818.182137237 1143161.8239647 313019.440456438 287841.91369009 652702.532371223 850514.132071064 501007.186386797 1223462.33201189 1445790.99428947 1043200.16118406 1084204.5484705 1184163.07401332 1036162.74014145 615131.729746212 1378243.66625829 801739.364865298
Orlistat 853920.965912591 784124.838255165 879792.895627163 1035638.47046998 1262665.72102219 1326940.2483721 380894.487 646226.753526425 124865.101861183 284215.519576867 406971.720380981 490124.010697617 457338.950986603 714504.702049558 402245.191050757 394206.531724039 387691.161312192 548570.290318397 630822.234760167 845833.554730816 403182.581162213 278214.867305664 401867.203494363 198142.814253743
PC (14:0e/18:0) 1004489.78478855 910879.949409208 1159720.25304723 939195.220218897 864666.437638058 872036.752300733 695162.901686096 766341.710930448 621530.989468931 921950.975386799 854408.429131067 806164.272364488 1082348.52006039 1221398.71410318 474011.346212672 636249.019464857 577992.380025418 886135.466832092 643828.398586744 537917.634287994 719791.280654523 1166734.86305675 1131973.24554764 423071.004172785
Deflazacort 116074.149650382 133572.31070575 151132.447166717 143481.71509115 152313.744397008 149521.139185261 386605.795486437 443512.940327229 899680.498670913 1268037.99145245 192536.604670462 197755.892696735 166369.530747395 158730.955227562 324358.969937216 290661.040239472 130750.938567511 120897.830829434 451708.099007648 469127.636811225 360236.126572219 373120.312033589 321384.484548151 301227.177248989
Sodium cholate 822361.950785963 600377.013301323 834149.206746972 853852.245514204 903527.282606242 999978.085702248 165506.10295563 145051.205730386 126463.693577618 135993.759684823 195649.697704899 347488.966376879 765152.240637529 443772.220702128 592724.022518903 379416.085540396 554897.373688506 539989.936589525 830021.308893366 529019.928314053 1028817.23953327 1184042.94624159 581270.04091958 514486.451721583
Oleoyl-L-alpha-lysophosphatidic acid 162604.485053542 198661.383648291 203559.466887257 201720.725264522 225271.536769038 204644.170258476 222347.543488912 226771.718271719 220775.708155546 236208.130293869 183013.07192095 196014.440374125 1326890.68173137 640732.588411413 337243.246345039 303880.209803599 205180.44771336 192951.569025219 449099.715041591 404021.056046961 205217.907819532 222087.924250854 249614.320150653 222211.791195102
PC (2:0/16:2) 397800.051186102 347344.16560628 329198.902638156 297343.168411242 397626.910260178 566986.378362682 374752.425568963 363538.882612718 787352.795663111 608990.12447186 381122.238718156 450016.547018727 1321532.74267445 919159.629603384 800711.700637875 495227.026880321 931682.220321161 685170.444127874 370045.239729521 359972.360306979 536204.45061868 808056.483955004 517341.428384208 695776.409974684
Methyl nicotinate 229354.51641515 300409.114190259 340124.58324113 333054.119795489 315922.205511168 356369.489796734 356474.323936512 381132.277578546 203998.283690278 339206.644948308 372202.93453461 494980.555241475 933204.987204732 871251.599152635 889581.489719409 573290.599798766 512007.243194713 458888.868644155 1001033.23110662 1105777.28638276 831628.677204021 776695.397379929 1026127.05667792 936256.535831661
CDP 514759.458209519 924062.820875387 765608.568133947 523616.285519501 608067.783414421 859420.311582599 353931.514462121 473939.657879508 218346.884503073 234598.856866101 647216.88532272 606257.428847261 379684.463257632 362326.074412981 384125.114991533 373749.565815791 331352.031290584 334291.491720693 1085240.59072154 668557.950694712 466852.024384669 497031.801416868 386034.180128888 331095.444849405
Obscurolide A1 140551.667786317 160910.70444955 233377.904437376 162951.915949089 180562.420364399 162658.295352733 233203.016892972 347909.33526813 400312.45223458 407833.363021316 157093.203646996 211460.337089659 199854.921311336 199961.599733827 273732.73149288 358658.787805895 355145.248474251 188471.426972336 219813.694019085 217217.124499588 1111424.17030774 686763.413276506 185256.734896205 166271.46482171
2-(4-chlorophenoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]nicotinamide 425976.070275044 730368.437351401 1043616.78508279 952048.305139958 1317798.82873703 734822.657927045 664587.265665323 454828.240054039 146307.162596136 119189.793291978 167270.885453216 321303.253022031 567566.952351694 213219.915428077 576735.184837719 493435.593544491 105630.265126512 101667.076722838 657994.867604321 744946.375492214 285282.981237899 373603.602562196 167494.862305235 491403.56943976
Homocysteic acid 742098.630975292 126496.741727103 310071.531670196 374758.015158816 177503.103804263 291850.071946747 335312.153006366 111953.098983162 606919.208683533 639133.539166584 131621.092902257 336816.361949695 327937.111053949 442180.337152276 489968.690464122 1239250.2950102 617190.528394927 336439.313244506 415566.120590652 128942.859981653 494621.226493197 152620.107068894 992903.905401339 381943.804959619
α-Hydroxyalprazolam 413410.185304023 428262.48060253 413861.608133148 566606.321595543 541125.608735168 463815.957866767 376165.637327011 423472.454241007 1060131.80159458 1163087.32693224 293957.227261781 599252.935480719 286039.10328152 271669.423131335 305723.760751777 263014.872185054 528495.733138029 327032.217993578 245439.198691922 252917.89587797 341719.015880565 306649.304501882 418747.325176791 408264.911424743
C-6 NBD ceramide 286894.925500508 298284.516363794 292203.401329198 296604.223444338 342681.298189185 356464.342695402 236767.072425586 251551.618181746 216526.085015318 220544.389088034 232903.64652523 228489.930777699 1207951.88490744 1014087.03680177 303995.289967894 811540.12659697 237282.085595401 217376.279310748 265038.446939016 259603.238745115 286094.795932154 236807.233876341 241642.426797602 245484.309920766
(-)-Epigallocatechin 135617.181173848 193557.494115758 196114.183772637 93041.5817969167 335185.447536566 136202.194069835 257408.594948595 155524.75085605 1058560.2072102 66703.5470070924 683462.856143868 220957.553725311 103861.226899695 142731.551775761 121773.833040011 62636.7053029997 55219.9064232429 57472.7242553452 30980.099864123 34244.6367378718 47319.562412929 51640.3044689819 55549.0969115005 44895.9017374622
PC (10:0/16:3) 117832.150934059 122666.902414548 124283.308267009 116046.179618003 129669.861001327 132132.196578565 136196.20932032 116888.202240825 107602.547998442 151990.596485077 113557.059336729 111739.043868109 148542.352165493 221370.275331513 121733.404617459 127761.310276615 101888.429147828 119195.702114874 298837.755307466 156971.228841416 205568.855062809 1026461.10412372 134053.731678242 110344.943038312
Cefpodoxime proxetil 130574.87925675 733358.398676389 557176.718304461 815878.568273504 954723.374107007 162802.121136968 647334.320730627 168774.212335964 361306.45215107 222216.815899012 112327.25789828 121970.108555754 144402.145059057 163878.248114692 111520.367972734 171124.780661228 168827.616640638 139936.198327835 105659.368702224 139304.955012487 190834.42799794 97870.5159584828 173679.244336965 337483.641242218
Cathinone 202638.280223501 260145.846117918 231176.41229399 234385.530410913 268681.691995361 277689.741491537 214058.273407283 288566.133238757 245029.170882659 283856.895990867 221087.116774786 418908.132403795 661511.552988954 330602.926985029 485389.202216382 765128.776488148 448575.793014023 384250.158848925 267297.415316592 506577.653395769 508243.508605628 1016600.00800491 415967.587442059 556406.24427779
3-Nitro-L-Tyrosine 24605.9642518514 29618.6439562516 36017.0311584234 31751.8178141381 46019.82352 34638.4488789499 29177.1639997667 31614.5237548062 80252.0180111031 46276.1917272919 36179.8726397783 33286.0794842021 45868.546777089 45720.8419630086 54791.9921975749 50500.3452182783 48113.0104724749 47902.4857310565 51206.737826692 941122.441647182 53122.9304837703 47435.3577590703 61251.8205294486 49062.8590562431
PC (7:0/16:4) 113847.543000224 131310.684992276 139527.455606999 129040.72948975 138807.110441211 133660.481019958 157673.725710667 122009.918957107 116431.246627888 133983.452816525 113299.01208534 120279.809908539 232453.322379403 188165.923325038 217351.736376815 123354.279051117 112955.594696315 126253.961929304 192182.781158559 287345.434836204 522296.831607054 967744.633093278 125868.657965733 118120.452791967
PC (17:2/22:6) 163135.027588901 169357.180682737 200107.909920124 352981.218622427 231975.983123137 242254.948909737 259429.173993141 171321.027328992 552408.906415665 342339.69039539 158912.144644595 196505.847549037 163023.631062289 194896.800924417 1164391.54401899 378348.643568742 191390.438109324 277294.286903216 262581.969177814 126280.270815706 95907.0200783966 91493.8608549186 156543.812350432 128414.481288903
4-Aminobutyric acid 183298.241360002 282379.125612303 259204.93847453 158847.083842568 386343.602970389 168950.336351221 268206.933190583 248130.170547319 351434.307312273 302271.769230128 254631.839511671 136233.206061948 262560.464688515 442226.121269187 282218.46828335 280431.498499544 279830.305182304 252784.994749293 280782.945888954 905460.49185339 353695.541100342 410388.610987924 421131.948335745 328190.908575023
DL-Panthenol 496978.234587828 285350.785601758 272329.616689362 272650.079238899 327958.390451939 684601.189497241 698376.34825302 328929.667682997 221584.770195105 264769.156362389 959876.69531363 712242.981776963 341641.407633008 454724.95279942 500159.779028783 1034163.23911263 274284.291342301 250857.991756014 316085.821105028 308514.82610789 473242.32682067 425539.381967811 381544.180892562 411104.5826
Leucine enkephalin 268616.946711394 374285.138119543 438856.89253138 474189.207926406 176346.21419912 381291.320811377 229231.049506024 394928.229845936 543687.081932771 968353.475236241 373484.177064222 341608.566027363 236031.867254185 588507.598447107 995988.768797183 639036.060747911 294665.114120848 135713.593750217 340870.765251129 371459.097494079 258572.901193195 237366.617946736 201018.948601702 209262.398791249
PC (14:1e/16:2) 181483.505020008 113447.612076236 109756.03127979 96814.6775820963 99058.441047817 90815.3391329253 75216.0889217014 75664.2914552292 95288.8399932208 97156.6968797314 101553.576463803 69668.3886296094 133242.307443978 192407.31770437 88513.4855828764 82836.4128229056 261343.636202165 69916.5898310196 132358.374411977 869818.718858988 86493.5081997302 81546.372055264 99329.4005587885 124082.741773117
PAF C-16 107110.277239937 136665.84615925 150307.375575842 151459.987944643 166359.225895135 116116.219002125 144958.349479994 112464.227483401 153338.139796384 145647.753712711 112722.787903998 155224.171870573 149677.697416692 125625.340181375 153412.751897678 223253.174142824 141443.448378861 98343.6748766103 142447.519879901 114715.44152071 877348.317357314 572925.208144465 123231.291457201 176805.323081012
17α-Ethynylestradiol 471296.612911072 504590.208961623 447354.075802422 435350.689137685 514973.731973683 438793.67908796 497248.252612941 550288.204320481 454088.832516168 585647.397713921 312573.395706361 363658.401049845 1003138.10116908 872765.915164971 501200.540655316 432931.923033012 461772.379108583 349092.484858089 386130.168990219 366423.914348024 241699.225652876 259840.7512 655535.489338821 519716.685084807
PC (14:0e/22:2) 98248.195898908 136803.766427094 156929.225467493 188422.647028949 242205.255071832 341663.693027998 529474.86209305 270930.033628554 150282.78230387 153109.63414716 123254.042140188 99213.8604985694 286847.956731031 954177.612695916 187529.317600811 73484.973954655 105695.002377397 419883.970184575 136808.063108156 108304.530808733 179526.074426996 727927.597376769 905433.996741072 350824.862630848
PC (4:0/16:4) 133682.884113611 204535.684448022 154071.077944174 181060.319057071 217915.797764349 149440.292352832 211333.225050356 138298.372585532 178305.436447841 151161.15334952 130173.227261257 194343.828405008 254162.502885635 150983.174512834 214672.194279183 136256.233057501 187347.257154331 142296.440679821 254574.155049261 251717.888480205 871231.805817546 781026.628034323 139295.441655801 192574.594410523
α,α-Diphenylglycine 732815.559260789 530209.429457695 542531.887348811 555380.536858128 689941.898943879 586030.330370233 343276.130188855 161243.96604332 531833.152423868 541988.263110884 369565.24925626 243886.807554799 236782.602963045 229360.054490603 648633.293944533 353831.42874689 696124.094276819 473188.647765959 367308.582969541 310356.226786809 272638.269049975 295441.962969484 235649.538837034 224635.166875971
N-Acetylvaline 651945.857613902 752715.228993018 722616.575209822 777444.720373495 842013.09327241 802808.937356568 875743.875321401 796337.857073362 800641.788001568 686998.041381139 718989.821600058 1121155.55700016 722654.08005558 720961.381472774 716005.742698732 711087.60612609 305857.959930657 739881.989575179 528247.447084763 512867.426328114 383781.659484374 633655.799199694 652009.44540369 721806.261734759
16α-Hydroxyestrone 231916.795590535 95495.4738817433 105536.062106924 111208.239741778 174607.032134573 101887.265685587 129680.207773006 95413.9532184793 98990.6588322532 106757.631096317 102966.042889519 126706.800728453 417831.32518739 279039.532213345 1034076.8026503 886622.607120766 256391.377573359 194784.267897467 95815.7917098924 97707.641709711 156845.287387332 141843.866678655 134817.460456044 118872.711021087
PC (16:0e/22:5) 192066.025437207 214162.918084796 893412.255386035 204559.747340019 106534.091164865 224264.839728708 290251.914872112 210445.79446894 104502.557402885 141547.501326547 109217.527135224 371462.412939646 107422.056099455 104232.163043215 93896.3578273145 89087.834031084 158499.273562378 68747.416892939 140156.708969057 146232.637959677 471481.054573943 399782.999779572 116172.846212547 109620.106026522
PC (7:0/13:1) 128399.97917892 183807.684542675 167130.799289475 161792.868725528 174523.507169717 154323.607020367 197277.984398026 139913.760405925 156668.529063418 151109.739381268 126163.907780448 149279.597540279 230392.641292596 155916.906500649 191145.927711278 139121.903243558 151057.46396657 142392.234876311 203441.117824227 175501.37138055 833998.299970869 830455.531127344 141957.679860047 144170.085431742
18-β-Glycyrrhetinic acid 163414.305257733 111415.312217526 118864.647863763 115132.961364734 149405.1834 145207.592039783 137105.691681134 258098.831090019 131590.055457348 141474.239475892 122017.955052074 122022.204793933 200223.707259511 210026.264962347 907013.234744328 951146.348286319 133820.859931116 177158.273491276 148392.036396556 259849.530804276 121391.795794719 118035.420884295 144164.190499437 139897.629586685
4-Hydroxypropranolol 123113.128913995 146965.82807604 150541.722571345 158674.069556991 168232.774705121 153446.015825656 143566.519476937 142198.475822605 149082.242265244 170051.70905793 154837.828734794 164940.793078737 233616.509970906 308142.941179115 244348.566109185 231594.160784345 264497.557100299 237358.61535431 694569.693280384 802820.782267799 531197.484320066 805345.525972745 373213.841609363 275056.330494811
PC (18:2e/22:5) 93078.3473727274 53080.9710914234 78433.8166591596 56060.5042510476 80042.5018606721 74692.8210214852 67721.5916965071 87452.5243708774 55183.3743701216 880396.278684715 84421.1061447885 58530.2269427642 57371.706971996 62756.1093083121 67297.3641323742 62656.5678314746 67180.3885843365 66862.2654370217 42784.3791408579 51434.5669359613 45367.4010762781 56435.47267 69296.6550081194 59602.6341270223
S-Sulfo-L-cysteine 134673.483254289 147841.484872357 161423.919222126 157106.832428877 187583.09563377 154368.66775587 154242.879217395 156965.699595103 150362.609426797 178760.184745528 171552.686563079 170499.715702155 184697.639955141 179907.072093961 213003.550218959 192910.651762994 171611.445211353 167314.638543339 132479.340016074 138474.882503953 192015.36257147 180844.534937024 1011774.70890714 173011.860514001
Ergocristine 219656.22584692 337888.501088124 388886.144125109 478794.559159434 409211.27304541 340224.068249332 580001.685633233 476765.572865577 405466.74582713 835689.96944024 399268.922330746 347762.668702594 429928.072639679 288789.68627298 618203.051102236 382284.770485548 780936.889177026 514247.258736995 497737.508811019 488181.870105522 408917.207165637 439108.313589633 446456.754326656 381283.736375345
Rosuvastatin 121868.038474642 200011.585959027 809574.119968168 288955.733812027 180175.977440829 434154.711847383 211920.675997744 255158.73129889 199627.65476898 201449.315158542 203018.890367728 204906.237838864 204945.276111959 221367.784022961 224649.946347703 190600.54705505 201296.935208896 190196.917867222 212998.55530319 174854.167135861 199449.268739995 196170.452892555 247602.589589039 253994.323534415
5α-Dihydrotestosterone glucuronide 207117.520694744 260019.710866777 250503.329450901 231744.333857241 368904.543387729 281264.921011989 240711.965028078 259195.175236742 331468.974765407 288860.621579861 226651.716278651 250679.293876098 392026.429844661 328514.141054905 438190.941554886 361815.073031678 346986.609122956 345767.886834942 452011.921941514 395039.005049034 755577.534891554 541600.638912444 498718.037362674 452403.388293449
Cantharidin 225350.995927793 290488.081618083 442555.241262491 300353.185459494 373187.446939984 292350.179269892 271153.828919744 301890.038641569 278109.199931792 254250.890210584 360536.591093228 246014.790518468 398436.442199478 506987.093433142 402672.723415465 429484.641939378 443589.56259383 349732.710016516 719365.083544857 539599.012097246 511958.481523793 559816.785889384 734442.768514517 742791.432174493
PC (19:0/20:5) 72982.0909624594 149476.615211512 77370.8082638607 86298.6303116007 91585.4388130426 134590.710950502 110887.384730654 128937.715954083 103399.725037399 77785.9051074511 104202.433503913 111301.186456812 130167.07969355 92740.4261733434 89491.5970532166 84871.0707603374 183540.674163788 141946.449335619 61830.7790572771 707713.237947767 99093.927814129 123281.857994997 78475.3500701059 83466.6437614858
Sitagliptin 175555.553633837 190105.153306428 94172.411155883 76514.5541879915 125300.252159111 73781.1220702342 69445.0423480917 75070.9012068092 86789.129158089 111607.699613456 84463.250166781 80331.821615733 193742.253259725 205363.905332112 446282.999601515 100481.757044031 92109.3631540284 91150.2249803016 167824.553231892 140098.783347557 271503.122227504 719461.877279388 96173.3971243993 216815.71697719
2-Hydroxy-3-methylbutanoic acid 206571.109264985 164192.970683436 165219.421398821 148401.552796914 185064.977461251 173029.849049336 130664.07955959 190445.418616708 188784.420413268 176683.665975161 158222.258711166 153169.617550637 270739.308234437 247896.11465229 281075.951912617 262904.755066939 233683.032114199 199703.812675456 388549.82754461 304276.134856754 649159.654151025 716162.645200034 299418.372326252 521723.010540146
Phenylpyruvic acid 246155.488678666 375203.234008017 515565.195212175 343464.018177152 494665.200864234 505073.724534846 535544.107819586 303203.06906178 215955.651116812 278700.139180967 290715.892867914 285358.745125719 283312.713902325 489907.852649003 416193.392644126 503147.934726164 495031.970649394 411885.563673886 672650.484367522 324647.990881804 321065.630933963 507097.440401599 471879.92290467 341395.022937986
2-Aminobenzenesulfonic acid 138697.248385524 105652.429728924 127964.735419166 134950.476439779 173681.612293234 131544.186312246 107921.779900456 130933.769218197 174914.662847674 684534.796249439 225015.835976809 165491.248013614 322322.415473074 316537.171534425 262013.500912527 370368.640330223 182226.817300788 232701.403945119 80970.7444411969 82928.5939229479 105355.852052879 124302.630811375 271560.506655553 280516.463619447
YMK 112441.708022476 139454.060349637 136874.373721893 132697.712838416 149779.366291156 157471.449888084 111576.307696116 111437.851104663 133623.987703889 142563.475946111 105288.137126748 117418.237407467 170616.234432684 163706.130696975 230320.517541758 223264.399432917 138075.531720982 137298.844333319 132888.692661982 145702.824664334 601847.521692233 336422.963523771 201272.387872343 182103.649343978
s7p 90683.2326300163 41279.6875980738 37819.1105589807 64404.6801647841 147426.718820043 98890.5274224153 34957.2087772596 36435.8525898901 286132.007436598 243491.579716867 41097.063483027 58732.0840416697 82535.3783662735 53095.1042460603 195445.241331429 160114.486120599 144262.96059539 65234.8896899109 282841.572080573 539958.798073088 60015.4811675562 56261.9786093551 50146.613196944 88817.2333045305
Dextrorphan 151113.890796975 125369.481984882 144123.622549573 189794.762077306 169773.746926506 114785.6317 99227.5828165786 111337.892408566 129454.180809201 128101.160949562 175659.866315704 152567.555836366 390907.37987823 583302.651 211908.71917681 207243.340745282 138269.905867137 132856.434763785 487965.287912858 404321.927958669 260131.016179766 261134.785962142 173563.397058785 226411.799851672
4-(9H-fluoren-9-yl)pyridine 274445.4038 304706.637855381 275532.756251131 302161.559308955 315799.575627611 283817.013201788 166442.245917677 169176.168743531 367950.218064581 360453.192 227445.991732529 127065.741073799 219837.585349966 219811.152313776 632941.888354738 508306.045413869 272137.348579215 279435.230606532 48841.5146721131 49906.4794784047 140115.893637571 93647.8171726699 92045.8042218938 186948.84029556
SM (d14:1/14:0) 76433.9818403577 92001.859164139 97758.8786551592 90411.4316489324 97254.1741484677 93648.2263521246 107619.601152178 85485.3463081094 80703.3867473046 89265.222749187 79382.1139073691 84273.1582136346 113477.269623424 86728.8840091395 87916.7421953331 83606.9664720997 79141.5010565456 86953.2420041559 301923.754800811 489632.386731503 81073.7240419352 87493.7191753421 88188.9432228896 82760.2206386334
N-morpholino-N'-[(5-nitro-3-thienyl)carbonyl]urea 71758.3529000953 223062.661270726 149866.269543053 180050.912152018 337464.438340914 334029.405726014 547986.151235502 297734.960557945 94546.2674976433 84817.2994965766 290340.269749589 86712.4915992627 69793.17143 74439.0350388483 64275.9018367323 65327.422885022 83383.3609761365 94030.0898895695 54263.8060889186 49834.7121009552 68528.9709786568 71823.8355614737 71943.715560496 62572.6266200379
Tauroursodeoxycholic acid 85243.1238088309 104495.57103414 111004.733460532 111630.583196981 115764.377304238 109550.7619 116243.182346886 138097.939115944 162777.35937615 183460.024853184 100307.775074095 114561.066346354 137337.517345858 119649.279098038 152076.243080774 127127.497659475 131476.217706348 129491.818435391 109682.895247944 119836.655375903 444554.378551161 236999.961158437 155739.6651 151524.944377951
Flavanone 21578.1928820219 28629.595977546 54069.5577128851 31044.5576075893 40421.3791443208 28048.2607086418 25757.7076791855 53675.2627116416 32972.3658918192 43111.6220249227 32447.5896195587 28916.8092017134 56575.5825297344 63203.3593677673 47788.6458415678 46256.6627491229 48850.2157769439 48781.0693027697 33651.18991 96712.2381501837 430052.203369119 40520.0769268875 51066.6806208278 65026.4031596589
Debrisoquine 132218.244150246 163981.598317286 160948.189786085 171479.441375037 176122.945562108 185167.932559633 131200.634993903 243275.638319789 157126.117534878 265746.581930722 174533.605283144 138070.058293037 296573.131915582 320166.749540643 456315.98855837 262532.7149 358767.996785479 163667.982929002 156261.496914264 171329.411333724 243675.769190975 251551.54504222 236672.691907962 214132.506461036
Ofloxacin impurity E 78713.8634160985 95304.7634510513 98920.2889000826 99809.8142408444 109825.913806236 103060.121981796 114972.580943512 120017.942471411 340622.561849405 350315.437049554 99153.4626873351 135157.996320835 126627.864409514 108446.167825621 143222.521813225 117910.732551024 102912.351412434 95846.5041644569 139273.721452385 133134.919188564 122731.253623506 113347.383159279 117378.469108808 105349.422293263
L-Methionine sulfone 91902.3137871132 190952.17620432 146475.531611432 119282.049081272 200872.936389301 137940.830849405 111253.312288646 116961.57709828 130630.73036972 162609.40609921 134660.179517463 204176.198733741 140443.286302281 141640.58628156 208270.395266075 179138.017131167 142677.626354162 233449.357340667 237046.321644222 210174.766765654 290422.985582608 295420.182968421 196904.833752435 140766.159672115
Uridine 5'-Diphospho-N-Acetylgalactosamine 27816.8378056657 28714.0604900252 62492.1007470719 33154.7562624836 77040.7243893214 33688.4072927484 34876.4149172633 35936.9321662282 46856.1100159247 66861.5241844816 63678.3183464882 52841.9805379052 33459.7842548489 30576.3755631188 71135.9242108622 58671.2128867989 48457.0885504622 59464.1992932787 26868.3771180897 28590.2329437714 30394.0008737017 172726.569343959 354945.039341536 48680.8566032422
SM (d14:0/13:1) 53107.1251550284 63665.8632756191 156172.671150011 66954.9952217252 71052.5794110192 68454.5179792752 75347.209980186 73161.6698306503 180292.608365795 73375.6365903394 58430.5883506556 66843.0573261013 313514.574007536 96532.6987638656 65244.7329940218 55171.2100206701 292647.5053 56421.8666431544 208780.351279368 65706.5459809852 70365.2290907131 82200.190862237 73868.9714326653 243681.62485153
1,4-Dihydro-1-Methyl-4-Oxo-3-Pyridinecarboxamide 40978.9766954463 48855.6339611459 53557.8960232111 50497.8385468464 64665.0079264265 50697.4562457989 47365.1970202221 48013.831136192 63392.6691281371 68090.7747 53394.3234187171 51236.8292212256 81785.0212576497 79751.9000682413 92840.7307264286 78788.9925004013 84799.3732382388 78957.399604006 244808.807753062 117737.121793541 80768.6497860556 93731.1872399139 103157.962571273 86047.4072267734
Glu-Glu 93653.0184689281 248141.684593956 62702.4503003335 86179.7699544437 164938.753980031 52055.4435380491 48391.3327891478 51174.5767683048 226685.027956549 150141.34846786 111509.307241701 67229.8611130154 57881.0880266623 55159.5959340924 83379.3140004949 68343.366708836 61408.1357410277 62732.7138499986 145261.96553638 160904.747925304 52779.7555886122 122360.07097073 64709.9724953336 98885.0139070943
3-methyl-5-oxo-5-(4-toluidino)pentanoic acid 389365447.729008 435670157.951134 506359126.82949 517148736.356588 489238545.654099 491033915.788866 260842700.997681 259577368.226664 101526596.54681 107202646.166931 264358760.945731 294043923.467094 663486636.765188 615400907.819042 692105425.77192 593696677.190412 418044894.210836 365436821.51177 813731532.053985 770944193.825771 10722033934.8023 11236381419.5824 489670207.225233 656101291.602289
2-Hydroxycinnamic acid 533023425.472622 769766641.531237 680294377.942853 614238683.285475 840138804.446208 871658175.719142 617595921.209192 691024979.394602 708964392.946004 903021204.401763 726275137.172401 494889601.55861 1967148726.34555 1803047429.5467 1663327095.85705 1992085593.9832 1445755964.94908 1246713814.21245 2081091102.07935 1905064234.65332 3457211412.44512 3650363134.03433 1820385153.49597 1757709485.05947
(+/-)12(13)-DiHOME 118641568.218903 142128924.082694 157672367.897277 131877977.459852 149111893.994346 139950435.563267 175415874.366981 183183447.001409 225153966.291741 212586742.432165 149490654.067477 162627584.941274 251159077.959805 194856859.802488 152159203.374204 138332856.8 175708544.149566 159504576.190912 839741305.544995 831275282.071883 268047367.115542 252946802.726237 145026408.794885 136249800.65637
Guanidineacetic acid 296942920.106888 341245719.711484 526867480.804651 564169731.748593 521159004.634346 641427070.335543 1005124118.06004 784278709.354975 299824010.015632 245127974.173596 318372427.630203 352965544.54909 415521096.287635 494334123.718645 236805700.259178 182630268.036842 183795962.599298 225168163.194445 29526399.6780855 27225618.5020759 45176769.8574684 54557171.5202083 32950207.4842203 29055785.6421984
isoleucine 170609932.9 199640159.565832 212260706.927896 243539529.57708 213997757.975106 203160051.95601 183608066.238694 188879512.893829 298482071 303782464.431311 202935504.109988 223793434.839229 493991626.304097 533823405.595132 538518179.823292 375428365.609586 386656064.095433 350223198.04918 426501519.675665 415113561.457004 697328165.262243 817542128.456809 526384261.525036 560253351.445491
Indole-3-butyric acid 290439037.9 337851292.461555 351101897.728903 377779166.27053 410843636.790333 365683549.698958 182536741.199755 194020847.71421 554506269.319379 615218094.787857 320169312.785056 355439171.194272 359431975.280894 351906379.048524 531538790.305409 494395591.964033 513039537.824011 469339172.724643 195969365.696464 192924852.760123 240916372.376378 252663514.295644 138991411.282989 129219424.986248
Glycoursodeoxycholic acid 126824203.567202 158757375.450888 159697368.525407 149925283.323489 184483159.472962 167678704.231523 113546750.770199 123341277.480689 165050515.403962 218786317.732747 126760992.148499 119478124.1 222718171.813632 176630125.096554 298000994.614863 259192428.58579 284018021.292673 269827869.23223 373207593.191758 374686599.896875 367680448.048756 359868670.211145 124417118.047976 128503010.858386
Prolylleucine 35497956.3669152 38110453.8027022 38182289.7667717 35778596.2644673 49121346.2970746 39327213.0788943 36364269.520526 35315584.4671505 49626642.6452736 55968355.4387358 37053998.4231491 35319586.807707 66107225.6077978 99156182.0811218 50975275.4954214 46092980.8441484 61885785.459812 58872399.7173865 23317475.0600602 26064146.6329175 271483759.73295 178166885.423514 61161583.1729088 52617781.2677843
Glutathione 30665435.6094411 35722337.3992439 44871990.5095987 44692933.7627883 43447443.3835914 38788459.1161393 228391660.594402 156183753.828156 5629891.07220993 7169203.95520189 42040854.8773653 44186657.960536 16668877.8022333 12059665.2916554 14367814.9243188 11642462.7379178 5522676.63165917 5858831.23879618 2904381.19721545 3055304.65765728 3101820.28813409 3590629.69804877 5331649.16235908 4102205.40834783
Dibutyl sebacate 9615925.26959527 10155265.3043714 10570929.4784561 11307950.3559756 11789109.8935694 10774367.4165123 23106217.4026743 28116255.8444295 11415227.4119185 12619265.7985588 8152187.25462338 10179329.1581644 9935656.33536959 9285863.93370535 49244520.5706591 32671030.7252925 9965280.52228887 10565302.9343161 83735033.3221948 113199008.585187 33805511.482375 64100534.335649 60531888.7234263 32971523.002145
13(S)-HOTrE 17637336.0464494 28108771.8821224 22122617.8495845 28478269.2548264 29475355.5215024 30513667.9422571 35825937.9273391 40060074.5631348 44724801.382687 48919073.5884566 26580649.517955 29137586.7757333 56297809.1304727 58247246.8616783 55343974.9026963 57929495.3803826 39675011.7412882 36429139.3486192 97747814.5801419 97994960.7053817 59553302.6784917 63445731.8356634 52194973.631055 39199007.4424074
gamma-Glutamyltyrosine 40588351.3622432 43087944.0820733 47098166.0904279 50824267.8744473 52937834.504715 50519099.5 20529167.2154456 22889523.2623815 90524334.0056039 36802873.1882503 44558178.7708013 46867464.6633262 51839700.2844271 54169555.9064896 66031696.4321799 62812265.5658984 107438939.716929 110279713.537507 69130792.2324162 78110852.0552413 37184087.2822548 36512730.3563682 86776906.48 93754500.6590509
LPE 16:1 623730.793185352 2154585.47863101 1859847.8544522 2198412.75386526 2546456.54700158 1196309.64952174 1487214.05592498 1783888.36926103 4612341.21276901 5272555.22234133 1807190.70597821 1656466.49188464 2401824.86100485 3562814.70005048 1759083.10906019 1708575.72820474 1590546.83042546 1228113.50739018 18070054.28 12819302.4491294 78669073.236334 71098202.7715628 5995729.2916827 4558762.32389089
5-Hydroxyindole-3-acetic acid 8445749.32464844 11514439.1270071 11638341.2150761 11374689.024529 11969277.5760012 12118441.0161065 22023551.7076667 20320267.7884898 28948120.1109658 21611759.5335003 30342413.8684956 25581235.9828026 52591129.2758484 49793418.2504726 19966196.5846841 21244361.1299314 56900142.4021695 52803623.3200831 23371235.8433465 24065160.7670484 73198183.4754866 67743697.2093894 45916577.2835493 36560738.9947346
PC (14:1e/2:0) 2777118.54863268 4441491.46786811 3524068.01134624 4259287.78432755 3983140.6938191 3552341.75101496 2585726.66126841 2679968.96902505 4574200.80069863 4212152.0848481 3390315.93933958 3114367.45289775 6641300.6124647 5192267.11855073 3467630.09040756 3358191.66455858 5089731.88796245 4098118.76908429 22582204.6200633 18516614.0002675 71046193.9799951 69031655.6228287 11309764.2821465 10564064.2453917
Salvinorin A 43796657.1312254 52148424.1387311 58083722.6580059 56736775.7534408 59904984.4534363 57358995.3532076 52120924.2588487 58608566.5610922 59762100.3972427 61610797.6820781 35192423.0744284 34784075.5910875 43149079.0236824 47729549.9342702 40112382.4250442 40806244.6687181 37924837.4489453 39946073.3443878 34684969.2602315 34710414.831212 44363706.2380683 45712705.3209585 40832090.4160757 40472922.908743
3-Methylindole 17054526.3160532 17161761.455477 21268462.1260793 19637175.1460029 20092051.8301054 17773584.2452862 6900195.38600332 6273321.50802439 11630697.114295 14794349.4177189 6058212.34672241 4545303.5899371 26721971.0945236 24909495.2736393 51124961.2688038 35465916.1029435 7091890.14573353 6785746.77416144 17562052.0657902 14613020.4697121 11248860.6804733 11194110.819297 23115877.3041562 26314312.1277195
LPE 18:2 9598499.6238282 10303104.1673137 10404872.288702 11008012.1358996 11996150.6778458 12297573.4878224 7153891.02074741 6102837.59727414 13294641.1984529 14321760.5788134 5306535.87965901 5745080.90958598 15566694.452276 16307614.9091268 10650849.5809707 8847165.64307545 8024228.16320734 7741815.3442893 39599175.1911191 34877717.7288163 27887075.1468213 23831110.8267663 15340421.1022491 14539128.1067956
Trolox 6734972.57050896 13805497.2934713 11475027.7770351 13422587.157695 15811355.8699918 15563662.0670044 11764346.5945314 12016116.5923364 25838760.1646712 13353407.7853298 9242943.53547087 18911043.3253028 35270661.4352952 27559294.9684491 49658910.9213412 43904926.5262574 22901725.0755638 21283497.1501096 8239128.16858454 22632692.3088226 22803420.2955082 22606559.762475 15366257.5135949 6369552.37573223
LPE 18:1 3849371.10348233 23662589.4706477 4390768.35173087 19174642.9094537 4685934.07555488 5201278.25535377 7036388.96482214 5302638.16829446 15249590.6751809 15799388.1655286 4214513.24344443 4901318.67246303 12305335.5044218 13345234.6519227 13306100.708963 10784189.7361465 16906133.407904 14185993.4464942 38909215.2875665 5434741.7397595 6988893.76883156 6314494.34735522 16503109.66 18860700.0687916
PC (5:0/13:1) 13660294.1796233 16272375.0507115 18271219.2962859 19079875.9167335 19137387.0507687 18075583.4139556 15391759.0612502 16731549.6515607 18419837.4433324 24394259.9290627 10803934.197951 12177204.707445 41152446.0047613 42549137.2716407 25634598.2680551 25102390.7032667 13994221.5468311 15019090.5706964 24690283.4170162 24860493.2870752 22837209.9827569 22494691.5992917 26890072.483606 20104658.8381384
Propionyl-L-carnitine 8299122.56768489 11485818.3913765 13960000.7377497 14495630.7997782 27422687.6459774 38761563.9711536 4338322.05792062 6528546.94271824 10897696.261785 13129174.4281965 8478252.64003075 7888611.62007254 8865896.9094619 7918417.61005137 12033661.3000658 11565977.3836563 11241056.0054135 14939085.9085617 10578031.1117754 11061863.1752824 15813367.938041 13434910.8618335 12344513.0640337 16264158.5740378
LPC 18:3 1436647.49736278 4947214.36462041 3861535.6778921 4308347.43710366 4662167.69245258 4150429.13551883 1646112.46189335 1639875.55229536 4059517.17495594 4411513.86549801 2406068.49328439 2969135.39124871 5680927.2514817 11642310.9078135 4168895.5104194 2611257.81696373 3103331.10395384 2827120.2787644 19325685.1726591 21082953.3506148 6934981.46990186 7625480.73054047 9233817.56772173 8832571.88299451
Folic acid 15035977.3120255 18676709.6627201 18494351.3114691 17207870.9537809 19957182.0697816 18013004.1154628 15642371.8749578 16918407.6476664 4342774.53141654 4237994.98907952 10560816.2740911 12107091.4623235 12932961.6537797 14010030.9708778 5917541.28901143 6301188.43767054 1147544.33040797 1675940.2637223 784705.875937888 882250.815517033 1169052.46530978 1179681.50400001 891098.504740296 876789.207405086
L-Threonine 6732585.5875976 9964312.91211308 10332599.0953768 12445385.6687839 13522549.6652748 12617713.0381506 14812536.7789618 17479559.3190387 8894088.77028872 10311043.2595289 16551858.94 19015376.4235664 11842698.8195366 10288535.5291868 13786727.9317887 12368539.9351902 8770043.82961518 9087738.36923032 16485786.9816675 12694216.8595475 16623638.5089774 17090983.3180799 15856639.2869579 17136065.7068075
LPE 22:5 5849691.01847297 6178225.54274479 6344682.88330635 6123058.14057701 6350127.04959015 5418448.0836997 4976550.68107281 3794476.36573098 14845817.0277669 18154394.7289588 5482412.54176953 4169298.74649822 3255699.39515457 2344751.69536736 7221553.62611301 6626648.14710855 12312964.8775514 14016971.3051958 9414635.03644369 8129191.16346525 3332959.07038739 3893243.57786868 1437549.93 3508333.70388518
Tetrahydroaldosterone 10676805.8784915 14638288.9098725 15340659.3371744 14811588.2046076 17774605.2952994 17014501.2496884 7718322.27712154 6742728.4605524 16376495.8710565 15526412.6818726 5958969.49279904 6810417.68313051 6186273.14959195 7923462.55989375 9620781.8574095 7586482.51384956 8728528.52051128 6984664.69348699 7152045.42339743 3966308.70872237 4590376.14814848 4559401.86334961 8373211.96409784 6692987.86459026
Dehydrocholic acid 1860943.23439743 6088543.81385315 8414140.59937857 9031655.93313071 10540489.3412406 6590307.66682803 7289808.06670087 8743149.65000438 15288395.6804589 11712163.6451981 6847589.95088285 8876391.63364533 7099624.54590178 6109341.58467835 10836269.6302708 11012927.9332919 11360469.9122254 8457561.41724546 6553405.35802886 6267899.37998068 4107550.10814882 4545827.9360281 10594701.2151479 11020942.0366674
Cannabidiolic acid 611996.887769702 778848.652556875 979587.194870415 990891.288718804 1354645.061 1164570.94238841 1223396.67283969 1460994.37700567 1410599.31294932 15615902.7988521 986941.134518656 1218016.32845105 1655017.25295569 1366517.08111536 1255109.78261696 1168157.25269284 1908454.33649071 1378971.02381801 1040657.69330427 1195113.98280793 921532.561499548 803561.448312457 2371715.39897993 2375951.59074956
Capryloylglycine 7928705.0946308 5011425.3594602 7379338.69032118 7404908.06813827 8820798.54783788 10433670.5258023 9456196.04282868 5334863.32369076 9835057.36294454 7861444.30047346 7726513.59001871 8788631.88139744 14883259.5206897 15748341.3465212 14190782.7371716 6917092.60083709 8717177.43040073 3995000.43355134 10122644.1079427 6238874.97899672 5522553.34049661 5200083.90114078 12125227.9672829 4009056.86083051
DL-m-Tyrosine 1575543.92261574 2448918.87696919 1890930.77412063 1992320.54004318 2775544.98340275 4470592.12537482 3128469.42409129 4961344.75921389 11228101.4175617 5311547.76534717 2672716.07118404 2339203.6814952 2373853.67136752 2976724.0606958 2690086.56319325 3230379.22348501 5739674.14304494 5265409.0172073 3028042.20900185 3675666.61971613 2669067.02832434 2695971.46687836 5111247.8605361 14525511.3635362
Monensin 360358.027195346 351053.304365048 411830.15389216 365890.965467547 559973.972388812 396434.05730945 376322.157815721 412954.585886952 290441.061533615 347269.593960701 301539.528730325 810132.629644004 689449.819868613 409499.352163957 338251.010364773 360772.692972457 3338640.0019092 324058.935423216 433274.602617232 11910136.8345287 351856.063100519 336030.787293791 341477.984332026 305157.409413326
LPC 15:0 1854447.02689671 2137502.89185612 2297417.2061699 2760039.48519184 2509523.76705293 2684291.24319814 942516.479686319 1115211.21390647 2085030.26536111 3917168.86695917 1559331.73919504 1699439.11566201 3427849.71266813 2602433.15666486 1066313.13964991 1245541.55333334 410626.009244247 707984.251705128 11327053.3364329 10785375.9413008 7859992.82815913 7318319.0095552 5224655.82987667 5691052.71233087
7-Hydroxy-3,4-dihydrocarbostyril 3154703.10992888 3436121.15388153 3215128.80107925 3962753.4564493 4109347.78106632 3951243.80019959 4168764.03919926 3611851.45773712 10565299.3619438 11965158.3355519 4082307.24944419 5474762.84701225 3742926.33315694 3274387.83527278 3543909.68687096 3052503.97302624 4831729.29195487 5102635.11622547 2703951.35405626 3830960.07245533 4511327.4143195 3108241.04911292 8473521.31769377 13346895.8670565
methadone-d9 4073095.27568982 4446132.70207385 4360250.0251858 4503899.26094313 4664769.08384972 4832751.59132097 5069667.36824406 5285729.77040323 5048441.71997478 5456155.08843268 3565815.83969714 3789917.58719582 4237597.84848809 5879594.44175474 6827209.06135949 6157175.6220905 4876934.94721386 4791149.68086949 11132505.2976407 5878682.33188942 7021850.40699102 6633648.90195087 8274153.72761395 5509367.23396627
LPE 18:0 1202788.38288208 2541277.45720032 2166400.92929454 2634248.7085423 2351439.33699896 2272124.29275503 1949412.81756386 2140377.31331731 9800007.69276089 10537021.6984662 1590791.57622956 1584606.52599314 4764169.9415463 4465081.52228492 5655524.98531032 4453598.31394421 11931494.790733 9678767.97858087 2510043.46246884 1981128.57734614 2462881.40634518 2736055.5868177 10841484.9301589 12220689.8914409
Linoleoyl ethanolamide 3018915.95234399 6224257.3686069 6927883.19967156 7142107.38074821 9147321.59048796 8352812.51315746 6502886.91649308 6521946.07310703 6510028.82710701 6450962.69063391 4093787.07742281 4152027.18187224 8325401.74038193 8389152.94106551 5276718.89032197 4484530.00779003 6098092.57615404 5716507.242 9719177.4867358 10061139.7896747 9199736.63632225 8272102.48956346 7307063.7399714 5983028.45784363
(R)-3-Hydroxy myristic acid 5901317.80354497 5911996.91291552 5110978.78048146 3913707.90638172 7967198.01390134 7551449.69619854 4346029.4367566 6391533.77810231 7428276.28168989 8048834.11853181 3954702.82607269 3937895.82794992 4772510.79550483 5253145.04365985 5012472.57942603 5391165.96867022 5075672.23037771 4229254.48009757 8546583.30460596 9785614.5646133 3322990.95919741 3485678.20860088 4229477.83201829 3456409.75577936
N-Oleoyl Glycine 2806657.65132771 3909450.71506271 4331397.17256431 4311218.98433928 4410575.76252902 4704571.30395717 8999854.98944353 9388187.25158358 7056535.92875473 7081641.77430209 3909812.42129065 4083685.79111205 1679016.75319485 2619013.56169931 1605590.15655447 1237496.03736105 2731552.09615677 2020594.31338306 8141871.74626928 7395254.62513591 2876511.07739628 2848330.47975908 3205625.54416558 1666187.89283883
LPE 22:4 1511701.60002419 2275744.38439472 2553954.92373568 2282065.38253391 2323028.8135269 2232855.98827965 1016636.34241907 1640091.17028602 6227325.55538572 7114801.71586176 892168.004591289 1280168.9371957 2031595.3796788 1534989.45673991 4114859.22478253 3538838.49200667 5195482.23431737 4734042.94043243 4482749.04718052 4385962.24315022 7875431.88122495 8000653.40631682 3600582.24308402 3037905.90990442
Royal jelly acid 512633.387012259 720113.147746441 639722.043768206 763989.971672022 633029.689705309 553811.537575287 1814188.48544784 1845319.17939068 532198.447208388 3690389.36641331 939049.963435089 1046507.62640739 1142519.77188454 1181311.53377799 2427537.50456352 2366088.23198265 1939677.02738488 1783848.41819274 1541211.90336035 1305863.296 2186484.4274418 2836734.90584289 9587013.84344644 8160644.22883249
19-Nortestosterone 3656287.96054674 2752654.63845781 4777409.5129141 4354759.8961055 5075614.07298369 3023546.09287421 4450735.27760685 4030177.84825447 7599903.05928082 8082589.00755309 2582182.74860862 3574179.26052495 1088789.17086626 1283237.94189786 4422488.66398718 2074169.67723117 1371839.3237041 1012701.87639354 1274557.12846569 1294107.12939845 777724.511672907 912469.996766484 796532.855137475 827997.340602514
Fumonisin B2 1287875.59020732 2337442.05661518 1354757.82739607 1826323.62002633 1751589.17534906 1708793.151 2015676.04722424 1246932.3787353 1887863.13557879 2619121.91416902 906517.061969567 720407.430202396 7609754.74289479 7723455.2858336 1445468.16353344 1553546.86699575 4880735.49643443 5740156.03450556 1788076.24998308 2116137.50207001 672492.202513314 762985.269709473 3096741.58429017 2721853.46033512
PC (3:0/4:0) 1609843.97378572 1966510.69944346 2421288.7441933 4142116.8212512 2050058.18389122 1935659.44938287 1863682.44994212 2134054.18224799 7173263.70018034 4705889.46928759 2218378.68268306 4361634.32469407 5357867.44041885 4634209.71538613 6214821.19582191 5930125.0049323 4057059.9576475 3237180.49973709 2470355.12155925 4227753.04046364 1727207.92241598 5072777.42509936 5863665.2718797 6609601.19393829
LPE 20:3 2301197.87637355 1674873.93572302 2347416.10356224 2307212.5891203 2972189.86043731 2513581.292 930445.939010056 1630356.31228956 4693164.31869238 3487529.43837048 1366155.07938896 1584845.47974472 5659040.93925852 5553473.14507382 3368309.06392146 3912171.17117699 3278272.28874762 3326602.36918784 6625089.20529715 6913004.80735465 1070840.64032875 1230731.98923074 7547712.66686004 7992422.8748725
Biotin 2216646.09582855 2050563.08704508 2335664.69875681 2549353.61728241 2673735.27774432 2362980.98097757 2325803.17940786 1953082.20306052 2961893.68926785 2762359.95445718 2254190.26845147 2327462.69280484 4830101.19075234 5783908.38699921 5271500.8821085 4630616.10733464 4059691.65910004 2647268.44016234 2493038.357 6857411.80934491 3346492.03914526 3884891.96864335 3720558.32142703 3705198.94213041
Ascorbyl palmitate 1370569.12764851 1118656.98610182 2185679.56553326 1510091.21486454 2308983.18239776 1646042.67469142 1547859.27183154 1381690.7957206 1607983.1475953 2199394.1626015 2462668.82633421 1651486.75303918 1901021.61746237 1480565.76877365 4006259.77808758 2586500.59998356 2623838.57618244 2226863.53543254 2232448.9417234 2311273.77335561 1589777.86022807 1586373.68855693 8690213.84015607 7343894.84972786
nor-6β-Oxycodol 3194064.72103238 4499300.05886283 3610595.34391859 3656425.46396736 5081370.59693956 4751763.37585217 2884025.53096096 3149665.12549029 4251048.3858066 4527399.91965473 3550169.90299092 3492139.60256434 4821901.36762169 5412891.81558458 5924401.51531651 5459531.82303626 4859592.02402435 4107793.21383996 3880052.49018684 3926664.68572627 4692794.68392265 4222589.21425229 7445314.28709883 6652895.48060989
Deoxycorticosterone 21-glucoside 401806.940684588 309773.537773883 352614.7914 340807.555259936 374531.674112108 328563.432269002 6502125.95225809 7121722.41965399 367259.015340199 531797.10439917 297150.918407017 272947.669355176 355522.866824729 688553.217398472 313124.28288132 318655.009005488 499527.386534197 555203.707628393 512985.159948883 574530.930299949 443129.899245006 670463.368561331 729679.265057379 353423.376455352
Ethyl chrysanthemumate 1449963.89261262 2117715.28273358 2211342.80879636 2071898.9466854 2216888.29934969 2002675.86223317 1805393.33865168 1972705.93386806 2574171.8405057 3196639.96726061 1797499.08541413 2362029.12252374 1734600.16187416 1839815.44940806 2208377.02865558 2494276.17820477 1831523.77774613 1924263.29502242 4647641.24058232 4947853.01106499 3593702.28985385 3637518.33225607 2024375.70176885 1780135.53219061
LPC 16:2 1677307.92116049 2046786.58601916 2517307.38311542 2081808.23169491 2517300.27264632 2295389.81662145 3069681.63766524 2823270.85865291 5024172.00912141 5200194.49778391 2671935.84174006 2674987.99258357 1870586.60319995 1664950.26751946 605972.976201585 671044.586353181 3506436.87798045 3440114.3022027 1115103.16297399 1115758.45712403 576182.094978197 392485.406775097 950332.750490507 991429.392562136
Rotenone 2376825.86774443 1417582.38997339 2856145.99913982 4062056.91091268 4311032.96513205 3963831.17977071 3327069.6020569 3103938.61970712 2622552.34069833 3743358.60472226 5205468.13367949 5286618.95755847 3601668.52023768 3711323.36214682 6030243.57644385 5541956.89066458 2565133.24377679 4305700.17900149 2198620.21223894 3990292.53122248 3504794.8528496 2965556.6438911 3922511.92390388 2682823.28226017
Asp-Phe 1649344.78638301 1488146.52239648 1831389.68072608 1784402.99191012 2154219.32316755 1688662.53141378 1660492.35928506 1375443.90755349 4103537.22255388 3603530.76742921 1650210.04011459 1845658.90084101 3622355.66762574 3254120.24665168 3948929.84803396 3106370.38471689 3190389.24657048 2898158.97706386 2319361.95035638 2551598.51882746 1506021.57459025 1692949.07860369 5080470.76464747 5632786.55566086
gamma-Nonanolactone 915573.185920737 1530529.73157194 1879061.26426653 1457017.84140542 1603344.4500243 1884325.18709987 1352054.71426792 1525781.34713518 1919478.55176486 1997460.251 5552554.19852196 990741.017247985 1560695.69979616 534242.525199381 966620.043831435 1109028.61010502 1048246.45456775 808101.974890821 846722.22333105 1402690.89160198 1245839.80091322 1095650.22960024 1211670.89400906 1463568.77526801
Prostaglandin G2 2507406.19825333 3584217.50680723 2732211.79150924 3189233.73555772 3489906.84736365 2576117.1764887 3203394.51501904 4181459.86888967 4088729.13537158 3309731.20349561 1814246.14138141 2075071.75738606 3922076.9981741 3815442.16755711 3302605.98732446 3596682.38401146 3231474.93345189 3223241.97782369 3432595.52648537 4362174.4762775 3498132.99353054 2382226.90124427 3931744.85616932 4019688.90853942
Salvinorin B 2556550.57055518 4347629.13386455 2945606.86935502 3718541.05568269 2903788.83012432 2617393.6000293 2648761.7577736 2771144.9866213 3738195.95013444 3141194.35722066 3945954.83818968 4516733.39824664 2631096.20790524 2446669.30134582 3213855.33527172 3748144.32224724 3147278.78484145 4050558.33399277 1840296.42735497 1629238.97902587 538555.134590607 162442.520282605 2171021.4262151 2381198.45085648
D-2-Aminoadipic acid 1516759.13329836 1865113.93622937 2279902.56727559 2043010.30837477 2025708.76473152 2130186.94815834 2173636.9801534 2107052.99389724 3510872.89757174 3573532.58731512 2253107.35718989 2123426.35473512 3680928.84926121 2139932.64151711 5148581.2342783 4613819.40970605 2538272.12397395 2423685.68225641 2090319.05505227 1723887.3337952 2375405.30750739 1942426.17464064 2759712.46388244 2235624.93355136
6-Gingerol 946426.826897838 1077756.04174302 1007436.10036715 882833.360314695 1284439.12600224 2146122.29333899 1894824.94036747 1775017.01932405 762218.146573368 961582.2986 666922.161274111 1116807.58131958 557436.830416036 531189.075540559 3458303.82783642 2141033.37654233 935637.243034932 729037.520608588 2931287.05517838 2868744.29734639 2659440.5195101 3852139.73701504 3227663.72783733 2879613.32355311
Glycyl-L-leucine 1878173.02284483 2163884.47742488 2315974.48440108 2202112.56506618 2568703.41730395 2041457.40288019 1670310.51677942 1597200.20588928 1920845.13663428 2483158.51305494 1272895.86704222 1476251.03929481 4251726.76014783 4057216.3070099 3740920.64283565 3350711.95224536 2371190.93381095 2780850.3192866 2907207.21443676 2457289.11605931 2436645.26395793 3235176.74234433 3878803.5083372 3507681.14544195
PC (7:0/8:0) 2154655.69096984 2416275.00834678 2581588.16153841 2627520.35304739 2643224.62353832 2704036.60545947 639558.775125139 396699.172366846 706623.241946874 838262.435576724 513359.938075686 637572.30520062 3385094.70526436 3579774.79384254 1556234.73518804 1165413.38990946 1883452.32010802 1367153.62033459 1299312.14389316 1511740.7868944 491925.490099357 441892.512576604 1987200.03118689 2584461.03684292
Phenylacetylglutamine 406133.393981297 487309.100292921 443415.180787542 659953.142337712 778711.417291533 668019.442345829 916981.77101823 982962.726777642 974245.226266877 884349.00883962 415574.757887007 575629.156921115 1177960.24177485 1595387.5547546 1819733.97492473 1527201.45214194 562396.085300854 451246.210854327 2606953.2881902 2541527.91255927 2086721.04894414 1878017.40960323 1184568.98580518 1266745.55492433
Anserine 170235.602042165 200463.652667075 194076.35891706 211830.068105921 228637.655366082 212124.113965604 144465.313734878 152940.983828556 194820.845311236 191086.223226834 157691.579304237 158881.561586353 652019.111264501 518042.778073532 470944.271868131 486403.986185259 234940.412295418 216724.086426548 1410565.9911757 1557129.80246718 2632867.48589177 1863046.17222672 859141.667840193 931390.38563514
Methandrostenolone 404930.747046286 605413.557220124 409210.495896156 547141.947833093 468732.318544408 506064.282697425 456994.449399291 693409.88454992 470181.517964804 491628.01620566 461254.532529301 431684.740658588 750227.406451364 1255403.82286736 590288.267927388 584815.709482545 413976.22245205 657245.990095337 1149805.01842216 1142427.96027037 2255266.07283299 1066068.44448606 953819.335686682 962764.176149256
19(R)-hydroxy Prostaglandin A2 263946.804008224 378259.138506151 392475.879695621 420878.209968862 495410.410735928 244295.085445908 294428.723996309 195645.953405245 356497.404579859 359612.897810848 276869.24554966 337144.522023581 297352.653702936 116071.494571326 811765.108190914 776889.895600935 454803.764185365 383181.244971627 291491.331567668 576667.77794926 112189.168321399 371048.932283034 720715.949166948 770879.343516988
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name mz KEGG_ID
Choline 104.10693 C00114
Nicotinamide 123.05529 C00153
Testosterone 289.21591 C00535
1-Stearoylglycerol 359.31561 -
1-Palmitoylglycerol 331.28394 -
Acetyl-L-carnitine 204.12323 -
Inosine 269.08832 C00294
Hexadecanamide 256.26337 -
Indole-3-acrylic acid 188.07103 -
Methyl Violet 358.228 -
Creatinine 114.06622 C00791
L-(-)-Methionine 150.05838 C00073
L(-)-Carnitine 162.11255 -
Penicillin G 335.10587 C05551
DL-Carnitine 162.1124 C00318
L-Kynurenine 209.09235 C00328
Stearamide 284.29486 -
Palmitoylcarnitine 400.34268 -
Hexanoylcarnitine 260.18655 -
Monoolein 357.29968 -
2-Amino-1,3,4-octadecanetriol 318.30054 -
Indole 118.06512 C00463
DL-Arginine 175.11897 -
Propionylcarnitine 218.13852 -
9-Oxo-10(E),12(E)-octadecadienoic acid 295.22574 -
Cuminaldehyde 149.09616 C06577
Spermidine 146.16513 C00315
Ecgonine methyl ester 200.1286 C12448
Cafestol 317.21085 -
Nicotine 163.12311 C00745
2-(acetylamino)-3-(1H-indol-3-yl)propanoic acid 247.10828 -
2-Amino-1,3-octadecanediol 302.30518 -
Octadecanamine 270.31592 -
Lagochilin 357.26334 -
Tributyl citrate 361.22177 -
Androstenedione 287.20068 C00280
2,4-Dimethylbenzaldehyde 135.08034 -
Hydroxyprogesterone caproate 429.29993 -
Acetophenone 121.06483 C07113
Methionine sulfoxide 166.05325 C02989
Leucocrystal violet 374.25876 -
Thymine 127.05042 C00178
S-Lactoylglutathione 380.11145 C03451
(+/-)5(6)-EET Ethanolamide 364.28345 -
2-Arachidonoyl glycerol 379.28394 -
Cortisone 361.19989 C00762
DL-α-Aminocaprylic acid 160.13356 -
N,N-Dimethyldecylamine N-oxide 202.21677 -
Palmitoyl ethanolamide 300.28973 C16512
N6,N6,N6-Trimethyl-L-lysine 189.15997 C03793
Methylhippuric acid 194.08127 -
4-Methylumbelliferone hydrate 177.05457 -
2,6-Di-tert-butyl-1,4-benzoquinone 221.15353 -
Cycloheximide 282.16983 -
Cytidine 5'-diphosphocholine 489.11407 C00307
Methyl-2-aminobenzoate 303.13358 -
9-Oxo-ODE 295.22668 C14766
Leucylproline 229.15405 -
3-Methylxanthine 167.05569 C16357
Pregnenolone 317.24731 C01953
Spermine 203.2233 C00750
3'-Adenosine monophosphate (3'-AMP) 348.06924 -
11(Z),14(Z),17(Z)-Eicosatrienoic acid 307.26318 -
D-(+)-Tryptophan 205.09715 -
1-Methylhistidine 170.09242 C01152
Valylproline 215.1385 -
D-Cysteine 122.02751 C00793
Progesterone 315.23163 C00410
Tetramethylpyrazine 137.10776 -
Cholecalciferol 385.34607 C05443
8-Hydroxyquinoline 146.06021 -
Prostaglandin B1 337.23825 -
Decanoylcarnitine 316.24814 -
7α-Hydroxytestosterone 305.21091 -
Histamine 112.08722 C00388
Thiamine 265.11044 C00378
α-Aspartylphenylalanine 281.1134 -
6-Hydroxymelatonin 249.12399 C05643
N-Acetylornithine 175.10788 C00437
Palmitoyl sphingomyelin 703.57599 -
Cortisol 363.21597 C00735
Epitestosterone 289.21567 -
Pyridoxamine 169.09761 C00534
2-Methoxyresorcinol 141.05528 -
Dehydroaripiprazole 446.13776 -
N,N-Dimethylsphingosine 328.32104 -
Cholest-4-en-3-one 385.34647 C00599
Docosanamide 340.3573 -
Anandamide (AEA) 348.28912 -
Caffeine 195.08781 C07481
1-Methyladenosine 282.11896 -
2-Oxindole 134.06058 -
(+)-ar-Turmerone 217.15817 -
Ethyl oleate 311.29449 -
N4-Acetylcytidine 286.10229 -
Dihydrokawain 233.11668 -
Kynurenic acid 190.0504 C01717
Neocuproine 209.10745 -
Anacardic acid 349.27316 -
Ergosterol peroxide 429.33585 -
Angiotensin IV 775.41718 C15849
Hypoxanthine 137.0457 C00262
Creatine 132.07657 C00300
L-Glutathione oxidized 613.15997 -
L-Tyrosine 182.08139 C00082
all-cis-4,7,10,13,16-Docosapentaenoic acid 331.26315 -
Docosahexaenoic acid 329.24744 C06429
DL-Tryptophan 205.0976 -
L-Pyroglutamic acid 130.04984 C01879
Pantothenic acid 220.11813 C00864
L-Phenylalanine 166.08603 C00079
L-Glutamic acid 148.06047 C00025
Glycocholic acid 466.31683 C01921
Docosapentaenoic acid 331.26318 C16513
Eicosapentaenoic acid 303.23212 C06428
Adrenic acid 333.27869 C16527
Cytidine 244.09254 C00475
Nor-9-carboxy-δ9-THC 345.20569 -
Hippuric acid 180.06593 C01586
2-Aminoadipic acid 162.07599 C00956
N-Acetyl-L-leucine 174.11302 -
Phenylacetylglycine 194.08195 C05598
Jasmonic acid 211.13301 C08491
L-Histidine 156.07693 C00135
Adenine 136.06221 C00147
Glycerophospho-N-palmitoyl ethanolamine 454.29266 -
Riboflavin 377.14575 C00255
Ecgonine 186.11302 -
Indole-3-lactic acid 188.07097 -
Bilirubin 585.27057 C00486
Methyl indole-3-acetate 190.08641 -
5-Methyltetrahydrofolic acid 460.19366 C00440
Corticosterone 347.22137 C02140
Panthenol 206.13875 C05944
L-Dopa 198.07664 C00355
Indole-3-acetic acid 176.07056 C00954
TKK 376.25937 -
Fenpropimorph 304.26102 -
DL-Norvaline 118.08617 -
β-Alanine tert-butylester 184.07338 -
octadec-9-ynoic acid 263.23721 -
Uracil 113.03455 C00106
Muscone 261.22165 -
LLK 373.2739 -
PC (17:0/17:1) 760.58502 -
Biliverdin 583.25555 C00500
PC (18:1/18:2) 784.58502 -
6-Ketoprostaglandin F1α 353.23212 C05961
PC (16:0/16:1) 732.55414 -
N-Tetradecanamide 228.23207 -
C.I. Basic Orange 2 213.11377 -
Bis(3,5,5-trimethylhexyl) phthalate 419.31573 -
Theobromine 181.07117 C07480
(2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide 252.23253 -
Phosphocholine 184.07335 C00588
PC (18:0/20:5) 808.58551 -
D-Proline 116.07056 C00763
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 244.1909 -
SM (d27:1/12:1) 771.64587 -
ACar 16:1 398.32651 -
5-[(10Z)-14-(3,5-dihydroxyphenyl)tetradec-10-en-1-yl]benzene-1,3-diol 413.26688 -
3-(5-phenyl-1,3-oxazol-2-yl)-4-(trifluoromethyl)pyridine 291.06964 -
L-Threonic acid-1,4-lactone 119.03535 -
Guanine 135.0303 C00242
Epigallocatechin 307.08319 C12127
(12Z)-9,10,11-trihydroxyoctadec-12-enoic acid 353.23013 -
(11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid 351.21411 -
Cytosine 112.05054 C00380
Allantoin 159.0481 -
4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid 245.07655 -
4-{2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl}benzonitrile 327.03043 -
PC (19:2/19:2) 810.60107 -
2-[(3S)-1-Benzyl-3-pyrrolidinyl]-1,3-benzothiazole 278.10196 -
O-Phosphocolamine 124.99986 C00346
Pyroglutamic acid 130.04984 C01879
D-glutamine 147.07657 C00819
Tetrahydrocortisone 365.23041 C05470
(+/-)11(12)-EET 303.23199 -
7-Ketocholesterol 401.34097 -
PE (17:0/17:1) 718.53845 -
Oleamide 300.28943 -
2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid 190.09012 -
Radicinin 237.07927 -
Pregnanetriol 341.2471 -
Picolinic acid 124.03957 C10164
PC (17:1/17:2) 756.55359 -
3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol 243.08817 -
Biopterin 238.08986 C06313
TQH 385.1824 -
2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzoic acid 343.22473 -
15-keto Prostaglandin E1 335.22119 -
N-(2-Furoyl)glycine 170.04248 -
(-)-Caryophyllene oxide 221.18594 -
ACar 20:4 431.31674 -
LPC 18:4 516.31592 -
6,6-dimethyl-4-piperidino-5,6-dihydro-2H-thiine-2-thione 242.1002 -
2,3-dihydroxypropyl 12-methyltridecanoate 325.23434 -
17α-Hydroxyprogesterone 331.22678 -
PC (18:1/20:5) 806.56995 -
Prednisolone tebutate 459.28098 -
11-Deoxy prostaglandin F1β 323.25745 -
Υ-L-Glutamyl-L-glutamic acid 277.10263 -
4-(1-adamantyl)-2-methyl-1,3-thiazole 234.13315 -
Styrene 105.06989 C07083
PC (17:0/17:0) 762.5929 -
PC (16:1e/16:0) 718.57391 -
ACar 18:1 426.3573 -
N-{6-[(5-chloro-3-pyridyl)oxy]-3-pyridyl}-N'-methylurea 279.0639 -
3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 197.12936 -
1-(2-pyridin-2-yldiazenyl)-2-naphthol 250.09328 -
5-fluoro AB-PINACA N-(4-hydroxypentyl) metabolite 387.18253 -
N-Desmethyltramadol 250.17772 -
para-methoxy-Butyryl fentanyl-d7 388.30478 -
Tritylalcohol 358.22159 -
p-Hydroxybenzaldehyde 123.04455 C00633
N1,N'1-diphenyl-3-anilino-2-methylpropanimidamide hydrochloride 330.19678 -
4-oxododecanedioic acid 267.12207 -
U-44069 333.24252 -
PE (18:1/18:1) 744.55035 -
jwh-018-d11 353.24762 -
Phenylpropiolic acid 147.04431 -
Valeryl fentanyl-d5 370.29504 -
Chlortetracycline 461.1152 C06571
5-fluoro AKB48 N-(4-hydroxypentyl) metabolite 400.23288 -
Oleoyl ethanolamide 308.29471 -
ACar 18:2 424.34225 -
PC (18:4e/2:0) 544.34003 -
LDGTS 13:1 430.31595 -
2-{[(2-{[(2-hydroxyphenyl)methylene]amino}ethyl)imino]methyl}phenol 269.1283 -
PC (26:2/22:4) 946.74152 -
methyl 9-(2,4-dimethoxyanilino)-9-oxononanoate 338.19373 -
9-HOTrE 295.22641 -
SM (d21:2/12:1) 685.53278 -
PE (18:1/20:5) 742.53717 -
Cystine 241.0307 -
indoline-2-carboxylic acid 164.07094 -
Hypotaurine 241.03023 C00519
3-(3-morpholinopropyl)-2-(2-pyridinyl)-2,3-dihydro-4(1H)-quinazolinone 353.19272 -
3,5-di(2-furylmethylidene)tetrahydro-2H-pyran-4-one 257.07596 -
D-Sphingosine 300.28961 C00319
Ribulose-5-phosphate 231.02565 -
6β-Oxycodol N-oxide 334.16809 -
PC (17:0/18:3) 770.56824 -
N-(4-butyl-2-methylphenyl)-N'-[4-(4-methylpiperazino)phenyl]urea 381.26303 -
3-(3,4-dimethylphenyl)-3,4-dihydro-1,2,3-benzotriazin-4-one 290.06958 -
N'1-(6-methylpyridazin-3-yl)-4-chlorobenzene-1-carbohydrazide 263.06946 -
3-hydroxy-3-methylpentanedioic acid 185.0421 -
N1-(2-amino-2-oxoethyl)-2-(isopropylthio)acetamide 191.08563 -
Ifenprodil 326.20721 -
PE (18:1e/20:4) 752.55933 -
4-methylpyridine-3-sulfonic acid 174.02237 -
Astragaloside A 767.46417 -
PC (20:3/20:4) 832.58142 -
PC (16:2e/2:0) 520.34058 -
5-morpholino-2,4(1H,3H)-pyrimidinedione 160.13332 -
Roseoflavin 424.17316 C21647
3-(2-thienylmethylidene)chroman-4-one 243.04282 -
N-Acetyl-Asp-Glu 305.0976 -
2-acetamido-3-(4-methoxyphenyl)propanoic acid 238.108 -
Eicosapentaenoic acid ethyl ester 331.26328 -
Erythrono-1,4-lactone 119.0357 -
PC (18:2/18:3) 780.5528 -
Taurocholic acid 516.30725 C05122
ACar 15:0 386.3259 -
3-(3,4-dihydroxyphenyl)propanoic acid 165.05467 C10447
Michler's ketone 269.16446 -
Andrographolide 351.215 -
Coenzyme Q2 319.19443 C00399
Oxohongdenafil 481.26273 -
Ciprostene 347.25577 -
Estazolam 295.07693 -
(2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide 316.22476 -
PC (20:2/20:3) 836.61713 -
PC (18:0/18:1) 788.61731 -
PC (17:2/17:2) 754.53247 -
PC (19:1/19:1) 814.63257 -
Arachidic Acid 330.33563 C06425
PC (14:0e/2:0) 496.34009 -
1-(2'-fluoro[1,1'-biphenyl]-4-yl)propan-1-one 115.05463 -
Bicyclo prostaglandin E2 335.21936 -
ACar 18:0 428.37372 -
HNK 380.20383 -
Tetranor-12R-HETE 249.18449 -
2-({2-oxo-2-[(2-oxo-3-azepanyl)amino]ethyl}sulfanyl)acetic acid 261.08749 -
T-2 Triol 365.19431 -
4-(cyclohexylmethyl)-6-(2-thienyl)-2,3-dihydropyridazin-3-one hydrate 313.07733 -
methyl 2-(acetylamino)-4,5-dimethoxybenzoate 254.10179 -
PE (19:2/19:2) 768.5517 -
8-Isoprostaglandin F1α 317.2688 -
N,N-Dimethylarginine 203.14981 -
1-(3,4-dimethoxyphenyl)ethan-1-one oxime 178.0862 -
5-amino-2-(dimethylamino)benzoic acid 181.09691 -
Isopropyl myristate 288.28952 -
17(S)-HETE 339.25043 -
Benzamidine 121.07628 -
4-methyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl]benzenesulfonamide 284.11118 -
Cer-NDS (d18:0/16:0) 540.53546 -
15-Deoxy-Δ12,14-prostaglandin A1 301.21594 -
N-Methyllysine 161.12837 -
SNH 357.15051 -
PE (16:2e/18:0) 702.54303 -
ACar 13:0 358.29477 -
Cer-NDS (d16:0/16:0) 512.50427 -
PC (4:0/5:0) 412.21075 -
trans-Clovamide 741.1958 -
Radicicol 347.07379 -
Methanandamide 362.30255 -
5-Carboxymeloxicam 382.01407 -
6-methyl-4-(morpholinomethyl)-2H-chromen-2-one 260.13153 -
Mag (18:1) 357.29901 -
FNK 801.40277 -
PC (14:1e/4:0) 522.35608 -
bicyclo[2.2.2]oct-2-en-1-yl 4-methylbenzene-1-sulfonate 279.10043 -
5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine 262.0683 -
LDGTS 8:0 362.25323 -
1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one 253.17926 -
N,N-Diethyldodecanamide 256.2634 -
Strophanthidin 809.45313 -
Yangonin 259.09213 C09980
KQH 394.21973 -
Diacetoxyscirpenol 384.20236 -
p-Mentha-1,3,8-triene 135.11707 -
Thromboxane B1 395.24072 -
Nicotinamide N-oxide 139.04985 -
Methyldopa 212.09193 -
2-[3-methyl-2-(methylimino)-4-oxo-1,3-thiazolan-5-yl]acetic acid 225.03468 -
PC (20:4/20:4) 830.56287 -
D-Tagatose 181.07091 C00795
Temazepam 301.07721 -
Neoandrographolide 498.29871 -
Hydrocortisone acetate 405.22794 -
Artemisinin 283.15167 -
5-amino-6-fluoro[1,2,3]triazolo[1,5-a]quinazoline-3-carbonitrile 229.06334 -
Luotonin A 286.09592 -
Senecionine 354.19611 C06176
Epinephrine 184.09724 C00788
Cer-NDS (d20:0/16:0) 568.56647 -
Roquefortine C 390.194 C22165
2-Phenylacetamide 136.07596 C02505
MAG (18:3) 353.26813 -
1,7-bis(4-hydroxyphenyl)heptan-3-one 281.14932 -
4-(4-chlorophenoxy)-3,5-dimethyl-1H-pyrazole 223.06357 -
PC (22:6e/13:0) 750.54401 -
2-[(3S)-1-(3,4-Difluorobenzyl)-3-pyrrolidinyl]-1,3-benzoxazole 315.13403 -
3-Succinoylpyridine 180.06586 C19569
6-Methylnicotinamide 137.0713 -
ACar 12:2 340.24759 -
3,6-diphenyl-1,2-dihydro-1,2,4,5-tetraazine 237.11346 -
L-lysine 147.11299 C00047
3-Hydroxylidocaine 229.1911 C16560
3-hydroxy-2-octylpentanedioic acid 243.15895 -
PE (16:2e/22:3) 752.55957 -
1,3-Dimethyluric acid 197.06564 -
L-(+)-Citrulline 176.10275 -
(+/-)11(12)-DiHET 361.23477 -
2-[(2-chlorobenzyl)sulfanyl]-4,6-dimethylnicotinonitrile 327.00861 -
Estrone 288.19901 C00468
Paracetamol 152.07098 C06804
Estriol 289.17969 C05141
Desoxycortone 309.24084 C03205
Aflatoxin G2 353.06467 C16754
2-[(carboxymethyl)(methyl)amino]-5-methoxybenzoic acid 240.08667 -
4,4'-dimethoxy[1,1'-biphenyl]-2-carbonitrile 240.10118 -
N-(9-oxodecyl)acetamide 236.1619 -
Testosterone acetate 331.22427 -
5α-Tetrahydrocortisol 384.2735 -
5'-S-Methyl-5'-thioadenosine 276.11874 C00170
Cyclocytidine 226.08153 -
17-AAG 603.34027 -
EKK 404.24673 -
PC (14:0e/16:2) 706.53058 -
2-[(3S)-1-(2-Methylbenzyl)-3-pyrrolidinyl]-1H-imidazo[4,5-b]pyridine 293.17865 -
Racecadotril 386.14111 -
(S)-AL 8810 385.21387 -
Thromoboxane B1 390.28455 -
Benzoylecgonine 290.14188 -
tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 231.17067 -
Citicoline 489.11203 C00307
LPC 9:0 416.23294 -
1-benzyl-3-butyl-4-hydroxy-6-phenylpyridin-2(1H)-one 356.15369 -
5-(hydroxymethyl)-4-methoxy-2,5-dihydrofuran-2-one 167.03159 -
Celastrol 451.28168 -
Cefapirin 424.06442 -
U-47700-d6 335.15125 -
Validamycin A 520.20593 C12112
HKK 372.2738 -
Lysopc 18:1 522.35443 -
PC (18:1e/16:1) 744.59039 -
3,4-dihydro-2H,6H-[1,3]thiazino[2,3-b]quinazolin-6-one 241.03746 -
Pyridoxine 170.07852 C00314
16α-Hydroxydehydroepiandrosterone 322.2374 -
HET0016 212.10269 -
Androsterone 273.22104 C00523
1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one 221.11736 -
Diosgenin 397.30969 C08898
Laudanosine 358.20685 -
N1-(2-cyanoethyl)-N1-cyclohexyl-4-bromobenzene-1-sulfonamide 371.04758 -
Lysops 22:5 572.29675 -
Glycerol-3-phosphate 173.02075 -
PC (16:0/17:2) 744.54077 -
Brucine 413.21292 -
PC (16:0e/14:0) 692.55927 -
4-(4-nitrophenylazo)aniline 265.0694 -
N-Acetyl-L-carnosine 269.12811 -
(±)5(6)-DiHET 380.27676 -
11β-Hydroxyandrosterone 324.25897 -
N1-pyrazin-2-yl-4-chlorobenzamide 234.04326 -
1,4-dihydroxyheptadec-16-en-2-yl acetate 311.2565 -
Psilocybin 285.10199 C07576
Diisobutyl adipate 259.18997 -
EMH 438.14258 -
PC (14:1/15:1) 688.50482 -
3-[(2-phenyl-1H-imidazol-4-yl)methylene]-1,3-dihydro-2H-indol-2-one 288.10858 -
17alpha-Hydroxyprogesterone 331.22549 C01176
DAG (18:3/18:4) 628.49933 -
Tyrosylalanine 253.11853 -
Adenosine 5'-monophosphate 348.0683 C00020
D-Panthenol 228.12328 C05944
6β-Naltrexol 344.18167 -
Normeperidine-d4 238.17741 -
PC (14:1e/17:2) 700.52875 -
Prostaglandin K2 333.20471 -
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide 330.2023 -
dG-C8-IQ 464.18399 -
PC (17:0/18:2) 772.58466 -
Diflorasone 411.19928 -
Osajin 405.16504 -
1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one 337.14694 -
Cer-NDS (d20:0/18:0) 596.5976 -
PC (14:1e/19:1) 730.57715 -
PC (19:1/20:5) 803.57397 -
Arachidonoyl ethanolamide phosphate 428.26181 -
2-Methoxybenzaldehyde 137.0603 -
Hypophyllanthin 431.21472 -
PC (17:2/18:5) 762.50458 -
4-(pentyloxy)benzene-1-carbohydrazide 223.14415 -
2-piperidinobenzoic acid 206.11792 -
fentanyl-d5 342.26331 -
(1R,2R)-trans-N-Boc-1,2-cyclohexanediamine 215.17548 -
(5S)-5-hydroxy-1,7-diphenylheptan-3-one 305.15744 -
D-(+)-Maltose 365.10468 C00208
Prostaglandin A3 315.19315 -
Taurochenodeoxycholic acid 500.30365 C05465
Sphingosine (d18:1) 322.27185 -
Carbaprostacyclin 333.24878 -
N-Acetyl-DL-valine 160.097 -
Spectinomycin 333.16599 -
1-(2,4-dichlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one 270.04007 -
Ginsenoside Rg2 806.44495 -
(5E)-7-methylidene-10-oxo-4-(propan-2-yl)undec-5-enoic acid 270.20587 -
5-Phenyl-1-pentanol 165.12746 -
Ala-Gln 218.11292 -
PC (20:4/20:5) 828.55139 -
(+)-Aphidicolin 321.24219 -
PE (14:1e/24:4) 735.5321 -
6-Pentyl-2H-pyran-2-one 167.1069 -
APK 315.20789 -
Isoquinoline 130.06534 -
2-[(5-chloro-3-pyridyl)oxy]-5-(1H-pyrrol-1-yl)pyridine 272.05826 -
N4-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carbothioamide 355.02521 -
Azetidine-2-carboxylic acid 102.05523 -
LDGTS 20:0 530.43298 -
Scopolamine 304.15759 C01851
PC (16:1/17:2) 742.5343 -
PC (20:4e/20:5) 832.5827 -
GPK 341.17807 -
Robenidine 334.05951 -
2,3-Dinor-11β-prostaglandin F2α 349.19861 -
Nervonic Acid 384.38309 C08323
methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate 154.08691 -
PC (18:2/18:2) 782.57037 -
Xanthurenic acid 206.04832 C02470
ACar 6:1 258.16989 -
JWH 073 N-(4-hydroxybutyl) metabolite 344.17029 -
4-methoxy-9-(2-methylbut-3-en-2-yl)-7H-furo[3,2-g]chromen-7-one 285.10736 -
Guvacoline 142.08676 -
Methicillin 381.11127 -
ACar 7:0 274.20151 -
Hexamethylene bisacetamide 201.15973 -
(5Z)-3-aminonon-5-enoic acid 172.13326 -
ACar 18:3 422.32578 -
TNK 362.20242 -
O,O-Diethyl thiophosphate 171.02626 -
LDGTS 22:0 558.46283 -
2-Arachidonyl Glycerol ether 365.30231 -
PC (17:0/18:4) 768.5531 -
Maltotetraose 689.21136 -
12(S)-HETE 321.24222 C14777
PC (18:2/20:5) 804.55316 -
SM (d14:1/21:0) 717.58875 -
16(R)-HETE 343.22473 C14778
Ne-(1-Carboxymethyl)-L-lysine 205.119 -
(±)8-HEPE 301.21591 -
N1-(2,6-dimorpholino-3-pyridyl)-4-methylbenzamide 383.20428 -
N1-cyclooctyl-4-hydroxy-1-piperidinecarbothioamide 293.16046 -
5-(tert-butyl)-2-methyl-N-(5-methyl-3-isoxazolyl)-3-furamide 303.13376 -
TAG (12:3-12:3-14:0) 672.52557 -
Meperidine-d5 253.19423 -
6-cyclohex-3-enyl-5-nitropiperidin-2-one 225.12347 -
Bafilomycin B1 811.49207 -
PC (14:1e/20:3) 723.5329 -
3-hydroxy-N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-6-phenylhexanamide 322.20111 -
4-acetyl-4-(ethoxycarbonyl)heptanedioic acid 297.09055 -
Leukotriene C4 626.30981 C02166
ACar 10:1 297.20596 -
Raltitrexed 477.14639 -
Methyltestosterone 303.23187 -
PC (13:0/13:1) 648.46533 -
3-phenyl-5-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,2,4-thiadiazole 297.04657 -
Atropine 290.17142 C01479
1-Methyluric acid 183.05046 C16359
Gambogic acid 629.3125 -
5-trans prostaglandin F2β 372.27448 -
LPC 16:4 488.27655 -
2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid 225.12375 -
Homoarginine 189.13429 -
PC (20:3/20:3) 834.59821 -
PC (18:5e/19:2) 388.79016 -
Sildenafil N-oxide 491.19882 -
Gelsemine 323.18048 -
Avocadyne 1-acetate 309.24216 -
N1-(4-{[(ethylamino)carbothioyl]amino}phenyl)-2-hydroxybenzamide 338.09021 -
N-Lauroylsarcosine 289.25198 -
Furanyl fentanyl 3-furancarboxamide isomer-d5 380.24014 -
Monolaurin 297.20346 -
PC (14:1e/18:1) 716.55115 -
Perillartine 166.12581 -
8(9)-EET Ethanolamide 386.26273 -
DMK 197.0928 -
PC (14:1e/3:0) 508.34042 -
ethyl 4-[2-(3,4,5-trimethoxybenzylidene)hydrazino]benzoate 359.15939 -
Maltitol 345.14532 -
Phe-Pro 263.13916 -
DL-2-(acetylamino)-3-phenylpropanoic acid 225.12372 -
PC (18:2/19:2) 796.58234 -
XLR11 N-(4-hydroxypentyl) metabolite 346.22244 -
15-Deoxy-Δ12,14-prostaglandin J2-2-glycerol ester 391.2453 -
Octopamine 154.08687 C04227
Erucic acid 339.32608 C08316
Diacerein 369.05502 -
Gedunin 242.12065 -
Acetylcholine 146.11841 C01996
2,4-dihydroxyheptadec-16-en-1-yl acetate 351.25119 -
S-Adenosyl-L-methionine 399.14624 C00019
Cer-NS (d17:1/16:0) 524.50543 -
PC (20:5e/19:2) 804.60583 -
1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene acetaldehyde 220.13336 -
PC (20:4e/2:0) 572.37085 -
PS (6:0/8:0) 484.22876 -
5,8-dihydroxy-10-methyl-5,8,9,10-tetrahydro-2H-oxecin-2-one 221.08052 -
N1-(4-methyl-3-phenyl-2,3-dihydro-1,3-thiazol-2-yliden)aniline 267.09726 -
1-(4-bromophenyl)-2-phenylethan-1-one 224.12585 -
13,14-dihydro-15-keto-tetranor Prostaglandin E2 281.17398 -
LDGTS 15:1 458.34851 -
2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one 160.07617 -
Prostaglandin F2α 1,9-lactone 354.26331 -
UR-144 N-(2-hydroxypentyl) metabolite 328.22318 -
Sepiapterin 238.09171 C00835
PC (16:0e/20:4) 768.58954 -
6,7,8-trimethoxy-2-(2-phenoxy-3-pyridyl)-4H-3,1-benzoxazin-4-one 445.08432 -
α-Lapachone 243.09712 -
VNH 185.09593 -
N-benzyl-N-methyl-N'-phenylurea 241.13354 -
(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide 207.17397 -
2-Phenylglycine 152.07054 -
Albendazole sulfone 298.08118 -
Acetanilide 136.07599 -
ANK 332.19205 -
4-oxo-4-[(1-phenylethyl)amino]but-2-enoic acid 237.12309 -
Coumestrol 247.05702 C10205
PC (22:6e/7:0) 666.43781 -
N-[4-(cyanomethyl)phenyl]-N'-(2-fluorophenyl)urea 270.0983 -
Normorphine 272.1312 C11785
3-Methoxytyramine 168.10204 C05587
N-Methylparoxetine 344.16302 -
Melicopidine 314.10837 -
Isotretinoin 301.21594 -
YLK 423.26044 -
PC (18:4e/5:0) 586.39288 -
11-Deoxy prostaglandin F1α 363.25018 -
16-Heptadecyne-1,2,4-triol 307.22409 -
N1-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide 194.08127 -
N-(2-morpholinophenyl)-5-(phenylsulfonyl)-2-thiophenesulfonamide 465.06461 -
cis-7-Hexadecenoic Acid 255.23151 -
1,2-dihydroxyheptadec-16-yn-4-yl acetate 349.2359 -
EPK 395.19244 -
2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide 169.13408 -
Nicotinamide adenine dinucleotide (NAD+) 664.11652 -
1-adamantyl(piperidino)methanone 248.20064 -
L-Alanyl-L-proline 187.11156 -
N-[4-(4-methylpiperazino)phenyl]-2-phenylacetamide 310.18704 -
Cer-NDS (d14:0/16:0) 484.47235 -
PC (16:2e/22:5) 773.5611 -
16,16-Dimethyl prostaglandin A2 385.23242 -
(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one 317.11285 -
(2S)-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one 264.12247 -
Cryptotanshinone 297.14417 -
(±)13-HpODE 295.22458 -
Octopine 265.15436 C04137
Oleandomycin 688.41577 C01946
6-Deoxy-D-glucose 165.07584 -
PC (8:0/8:0) 510.31985 -
N-(5-acetamidopentyl)acetamide 192.10275 -
(+/-)-CP 47,497-C7-Hydroxy metabolite 335.25702 -
SM (d17:3/16:2) 681.48334 -
4-Acetamidobutyric Acid 146.08139 C02946
Sakuranin 471.13199 -
Nelfinavir 568.32422 -
Dihomo-γ-linolenoyl ethanolamide 350.30511 -
Shikonin 271.09192 C17412
2-Phenylbenzimidazole 195.09166 -
cis-gondoic acid 311.2959 C16526
ACar 20:1 454.3887 -
3-pentadecyl-4,5,6,7-tetrahydrobenzo[d]isoxazol-4-one oxime 363.30569 -
Natamycin 688.30579 C08073
PC(16:0/16:0) 734.56665 C00157
Enrofloxacin 382.15417 -
MNK 392.19659 -
1-(4-benzylpiperazino)-2-(pyridin-2-ylamino)propan-1-one 325.202 -
5-ethoxy-2-[(2,3,4,5,6-pentafluorobenzyl)thio]-1H-benzo[d]imidazole 397.04126 -
Pipecolic acid 276.19119 C00408
PC (18:4e/6:0) 600.40295 -
Benzo[E]pyrazolo[5,1-c][1,2,4]triazin-8-yl N,N-dimethylcarbamate 258.09744 -
L-Leucyl-L-Alanine 203.13855 -
PC (10:0/10:0) 566.38153 -
Arachidonoyl amide 304.26093 -
ACar 20:3 450.3576 -
Wortmannin 407.16736 -
2-(2-acetyl-3,5-dihydroxyphenyl)acetic acid 233.04118 -
3-(dimethylamino)-1-(5-methyl-3-phenyl-4-isoxazolyl)-2-propen-1-one 257.12402 -
Stevioside 805.39594 C09189
3-(methylsulfonyl)-2H-chromen-2-one 242.04816 -
Mycophenolic acid 303.1192 -
LSD-d3 327.23126 -
Prostaglandin E1 355.24692 -
S-(Methyl)Glutathione 322.10541 -
4-methyl-2-oxo-8-propyl-2H-chromen-7-yl (dimethylamino)methanethioate 306.11108 -
2-(14,15-Epoxyeicosatrienoyl) glycerol 395.27667 -
tetranor-12(R)-HETE 284.22205 -
1-[(3S)-3-(1,3-Benzoxazol-2-yl)-1-pyrrolidinyl]-3-methoxy-1-propanone 275.14099 -
PC (17:0/18:0) 776.60931 -
ACar 17:1 412.34192 -
Glaucine 356.18887 -
Cinchophen 250.08594 -
PC (16:2e/10:0) 632.45941 -
ACar 15:1 384.31015 -
Levalbuterol 222.14612 -
Deoxynivalenol 297.13293 -
Aflatoxin M1 313.09726 C16756
Dehydroepiandrosterone (DHEA) 271.20474 -
1-(4-butylphenyl)-3-(dimethylamino)propan-1-one hydrochloride 234.18271 -
LDGTS 14:1 444.33231 -
4-Quinolinecarboxylic acid 174.05852 -
4-morpholino-6-phenylthieno[2,3-d]pyrimidine 320.08008 -
PE (16:1e/20:4) 724.52844 -
(1R,2S,3R,4R)-3-(Isobutylamino)-4-(3-pyridinyl)-1,2-cyclopentanediol 273.1633 -
methyl 2-[(2-acetyl-3-oxo-1-butenyl)amino]acetate 200.09209 -
LPC 8:0 384.21426 -
13-HPODE 313.23703 C04717
2,3-Dinor-TXB2 343.21027 -
Oxytetracycline 461.15576 C06624
PC (18:5e/22:6) 810.55658 -
PC (20:2/20:2) 838.62488 -
5-chloro-2,8-dimethyl-4-[(3-nitro-2-pyridyl)oxy]quinoline 330.06177 -
ethyl 2-[(4-methyl-2-oxo-2H-chromen-8-yl)oxy]acetate 263.09363 -
15-Acetyldeoxynivalenol 339.13727 -
16,16-Dimethyl prostaglandin A1 387.25037 -
PC (5:0/5:0) 426.22501 -
NNH 406.14337 -
PC (18:3e/3:0) 560.37219 -
Scutellarin 463.09595 -
Tetranor-12(S)-HETE 249.18472 -
2-[2-(2,6-Dimethylmorpholino)-2-oxoethoxy]phenyl N,N-dimethylcarbamate 337.17883 -
3-(benzylthio)-5-[4-(tert-butyl)phenyl]-4-methyl-4H-1,2,4-triazole 338.17093 -
Cer-NS (d18:1/21:0) 608.60876 -
Mupirocin 518.32349 -
PE (16:0e/22:6) 728.55994 -
N-(cyclopropylmethyl)-N'-phenylurea 213.10222 -
1,3-Diphenylacetone 228.13408 -
PC (18:2e/13:0) 702.53625 -
1-(4-Methoxyphenyl)-2-propanone 165.09111 -
PC (4:0/4:0) 380.18118 -
PC (16:0/17:1) 746.56207 -
Fludrocortisone acetate 423.21426 -
KMH 397.20792 -
C-8 Ceramide-1-phosphate 488.35843 -
Nonanoic acid 159.13771 -
RLK 416.2999 -
Sedanolide 177.12756 -
AL 8810 Methyl ester 434.27423 -
4-morpholinobenzoic acid 208.09726 -
N2-Acetyl-L-ornithine 175.1118 C00437
PC (20:2/22:6) 858.60095 -
Escitalopram 325.17709 C07572
PC (16:2e/7:0) 590.42334 -
7-methyl-3-nitroimidazo[1,2-a]pyridine 200.04053 -
1,7-bis(3,4-dihydroxyphenyl)heptan-3-one 313.13968 -
3-(4-hydroxy-3-methoxyphenyl)propanoic acid 214.10822 -
4-(2,3-dihydro-1H-indol-1-yl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine 314.14194 -
PC (20:3/22:6) 856.57758 -
ACar 22:6 472.34229 -
DGTS (2:0/7:0) 390.24933 -
N-[2-acetyl-5-(tert-butyl)-3-thienyl]-2-(propylsulfanyl)nicotinamide 377.13327 -
19(R)-HETE 321.24118 -
Muramic acid 252.10802 -
Dehydroepiandrosterone 289.2157 C01227
Proline-hydroxyproline 229.11858 -
Kahweol 315.19528 C09893
Carbendazim 192.077 -
Medroxyprogesterone 345.24606 -
NVP-231 432.17673 -
DLK 375.22665 -
Estradiol 273.18475 C00951
cyclohexyl[4-(2-methoxyphenyl)piperidino]methanone 302.20688 -
(3R)-8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one 274.1102 -
2-(4-methoxyphenyl)-3-(1H-pyrazol-4-yl)acrylonitrile 282.06433 -
PC (22:5e/9:0) 696.49811 -
Cer-NDS (d16:0/18:1) 538.51929 -
Ala-Ile 203.14294 -
LPC 16:3 490.29105 -
2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]acetohydrazide 239.14247 -
Amlexanox 299.10617 -
N-Acetyl-L-tyrosine 224.09158 -
Oxethazaine 468.33011 -
trans-Anethole 149.09618 C10428
PE (21:2/16:3) 735.48724 -
DY131 312.17023 -
N-Stearoyl taurine 409.30875 -
2,5-bis(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-3-ol 343.15018 -
PC (18:3e/2:0) 546.35492 -
PC (18:4e/22:1) 822.63702 -
Emetine 481.30856 C09421
Tyr-Tyr-Tyr 508.20859 -
Cannabichromevarin 265.21579 -
Lysopc 18:3 518.32196 -
Thr-Leu 233.14941 -
Cer-NS (d18:1/19:0) 580.57678 -
2-(4,4-diphenyl-1-piperidinobuta-1,3-dienyl)phenyl acetate 406.21716 -
Stearoyl Ethanolamide 328.3208 -
ACar 20:5 464.3371 -
Gly-Tyr 221.09224 -
Lipoic acid 207.05049 -
PC (20:4/22:6) 872.56567 -
Vitamin A 287.23657 C00473
5,5-dimethyl-3-morpholinocyclohex-2-en-1-one 210.14903 -
PC (17:0/18:1) 774.59808 -
HexCer-NS (d18:1/16:0) 700.57166 -
4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxylic acid 230.13823 -
2-allyl-2,3-dihydro-1H-dinaphtho[2,1-c:1,2-e]azepine 336.16971 -
Leukotriene E4 440.25055 C05952
NADH 666.13123 C00004
4-(4-methoxyphenyl)-2-(methylthio)pyrimidine 255.05293 -
N-Acetylsphingosine 364.28146 -
RQH 462.21411 -
PC (14:1e/18:5) 708.48914 -
PC (19:0/19:1) 816.64099 -
7,8-dimethyl-1,2,3,4-tetrahydrophenazine 213.13879 -
N'2-(2-hydroxybenzylidene)-5-nitrofuran-2-carbohydrazide 298.04584 -
N-Oleoyl dopamine 396.34766 C12272
GNK 318.17413 -
Valerophenone 163.11211 -
N1-tetrahydrofuran-2-ylmethyl-2-cyanoacetamide 169.09741 -
Cer-NDS (d16:0/12:0) 456.4408 -
2-Phenylethylamine 122.09671 C05332
3-hydroxyquinuclidine-3-carbonitrile hydrochloride 153.10291 -
Prostaglandin H1 337.23462 -
DPK 341.1813 -
2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoic acid 203.12735 -
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol 307.12003 -
Licochalcone A 339.16232 -
5-Hydroxytryptophan 221.09192 -
9-benzyl-2,3,4,9-tetrahydro-1H-carbazol-4-one 276.13708 -
N6-(5-methylisoxazol-3-yl)-1,3-benzothiazole-6-carboxamide 242.03674 -
Kinetin 216.08638 -
6β-Hydrocodol N-oxide 318.16574 -
Lysopc 17:0 510.35657 -
3-[4-(3,5-dichloro-4-pyridinyl)piperazino]-1,1,1-trifluoro-2-propanol 344.05811 -
5'-Adenylic acid 348.0701 C00020
PC (16:1/16:1) 730.5376 -
Colchicine 400.16986 C07592
3,4-dimethyl-N-[4-(4-methylpiperazino)benzyl]benzamide 338.21674 -
Milbemycin A4 oxime 578.30591 -
7-Aminoflunitrazepam 284.12363 -
PC (18:1/19:2) 798.59485 -
5-[(dimethylamino)methylidene]-3-phenyl-1,3-thiazolane-2,4-dione 271.04779 -
Hydroxyamphetamine 152.10733 -
PC (6:0/16:3) 588.36566 -
methyl 1-isopropyl-1H-1,2,3-benzotriazole-5-carboxylate 276.07111 -
ERH 441.22495 -
N-Acetyl-DL-tryptophan 247.10774 -
α-Ergocryptine 576.32904 -
Cer-NDS (d22:0/18:0) 624.62878 -
Limonin 453.19348 -
Tazobactam sodium 301.05814 -
Glucose-6-phosphate 261.03708 C00092
Amisulpride N-oxide 386.17224 -
PC (4:0/13:1) 522.32294 -
Oleanolic acid 439.35666 -
PC (22:6e/8:0) 680.47076 -
8-(1,2-dihydroxy-3-methylbut-3-en-1-yl)-7-methoxy-2H-chromen-2-one 277.10681 -
Isoxanthopterin 180.05159 -
Withanolide A 471.28262 -
N,N'-Diphenylurea 213.10196 -
Lidocaine N-oxide 251.17284 -
SM (d14:1/20:1) 701.55316 -
Cyclohexaneacetic acid 323.16107 -
Taurodeoxycholic Acid 522.28571 -
Bitertanol 321.16714 -
Acetylcarnitine 204.12256 -
QNK 389.21359 -
6-Hexanoyl-D-erythro-sphingosine 398.36255 -
PC (21:2/20:4) 848.62994 -
Coproporphyrin III tetramethyl ester 711.34235 -
Pentadecanoic Acid 260.25824 -
UR-144 N-Heptyl analog 340.25989 -
Kanosamine 180.0882 C12212
4',7-Dihydroxyflavanone 257.07571 C09762
Ergosterol 397.34641 C01694
5-Phenylvaleric Acid 179.10605 -
4-(allyloxy)-1,2-dihydroquinolin-2-one 202.08617 -
Triptolide 361.17108 -
(-)-Erythromycin 734.45966 -
Nornicotine 167.11847 C06524
LysoPE 18:2 478.29266 -
17beta-Trenbolone 271.16559 -
Catechin gallate 443.09341 -
Oleoyl ethylamide 293.28384 -
P-Acetamidophenyl-b-D-glucuronide 328.09586 -
XLR11 N-(4-pentenyl) analog 350.21051 -
3-Methoxy prostaglandin F1α 409.2576 -
3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 261.12711 -
PC (17:0/18:5) 766.53564 -
Norepinephrine 170.07817 C00547
Boc-beta-cyano-L-alanine 215.10245 -
4,7,8-trimethoxyfuro[2,3-b]quinoline 298.0466 -
3-(3-pyridinyl)propanoic acid 152.07156 -
6-Acetylmorphine 328.15204 -
KPH 363.21436 -
PC (13:0/13:0) 650.4693 -
PC (9:0/9:0) 538.35028 -
N-Methyldioctylamine 256.29956 -
PC (15:0/16:0) 720.55292 -
Solanine 434.7482 C10820
Lysopc 20:4 544.33838 -
PC (14:1e/18:2) 714.53955 -
4-(Diethylamino)benzaldehyde 178.12253 -
MJN110 462.10266 -
Terbutaline 226.14355 -
4-Hydroxybenzoic acid 157.04701 C00156
PC (20:5e/22:6) 838.55792 -
Fenbendazole 300.0835 -
6-Sialyllactose 634.21869 -
PC (18:1/18:1) 786.59924 -
Tegaserod 302.19595 -
Cer-NS (d22:1/16:0) 594.58197 -
[4-(tert-butyl)phenyl](1H-imidazol-2-yl)methanone 229.13356 -
2-Benzyl-5-[(3S)-1-isopropyl-3-pyrrolidinyl]-1,3,4-oxadiazole 272.1709 -
XLR11 N-(2-fluoropentyl) isomer 330.22723 -
ethyl 2-[(2-thienylcarbonyl)amino]acetate 232.06424 -
PC (22:6e/9:0) 694.47498 -
2-Hydroxypropyl nortadalafil 434.1701 -
PC (16:2e/5:0) 562.39056 -
Dioctyldimethylammonium chloride 270.31476 -
Naftopidil 393.22379 -
Tryptophanol 191.11786 -
N-lactoyl-phenylalanine 260.08865 -
ACar 22:5 474.35782 -
Resiniferatoxin 629.28174 C09179
(±)-Abscisic acid 287.12421 -
6-(3-hydroxybutan-2-yl)-5-(hydroxymethyl)-4-methoxy-2H-pyran-2-one 246.1338 -
Palmitoylethanolamide 300.28967 C16512
CGS 12066B 335.146 -
3,4-Dihydroxyphenylpropionic acid 205.04755 C10447
PC (16:2e/4:0) 548.38245 -
PC (19:2/18:5) 790.53052 -
Melatonin 233.12856 C01598
Orientin 449.11551 -
β-Asarone 209.11501 -
5,6-Dihydroxyindole-2-Carboxylic Acid 194.04449 C04185
2-Methylbutyroylcarnitine 246.17061 -
5-Hydroxyindole 134.06006 -
SM (d15:2/20:2) 711.53973 -
PC (18:4e/16:4) 732.5011 -
Serotonin 177.10248 C00780
PC (14:0e/4:0) 524.37164 -
L-Glutamate 148.06055 C00025
PC (20:5e/22:4) 842.60748 -
Boldione 285.18427 C20144
Tomelukast 319.17828 -
T-2 Toxin 489.21515 -
All-Trans-13,14-Dihydroretinol 289.25241 C15492
4-Hexylresorcinol 195.12291 -
Arachidonic acid methyl ester 319.26343 -
1-(1,3-benzodioxol-5-yl)-2-[4-(9H-fluoren-9-yl)piperazino]-1-ethanone 207.09566 -
PC (19:2/18:4) 792.55182 -
TAG (16:0-20:3-20:3) 924.78711 -
R-1 Methanandamide phosphate 905.52631 -
Epimedin B 809.29779 -
Phe-Phe 313.15448 -
2-Thio-acetyl MAGE 397.2713 -
cAMP 330.05981 C00575
Choline Glycerophosphate 258.10947 -
PC (18:0/19:2) 800.62036 -
PE (18:0/20:5) 766.53741 -
3-hydroxy-2-[5-nitro-2-(1-pyrrolidinyl)benzyl]propanenitrile 276.13431 -
5-Methyl-2'-deoxycytidine 242.11505 -
HRH 471.22546 -
SM (d14:3/19:0) 685.51538 -
Neosaxitoxin 298.12155 -
UNII-UGT5535REQ 288.11023 -
(2,6-dimethylmorpholino)(1-methyl-5-nitro-1H-pyrazol-4-yl)methanone 307.08289 -
PC (4:0/16:2) 562.34985 -
(+/-)-epi CP 47, 497 319.26303 -
Otenzepad 422.26575 -
Cerivastatin 230.62952 C07966
10-Nitrolinoleate 343.2626 -
Ergothioneine 230.09529 C05570
SM (d14:0/20:2) 701.54657 -
Cystamine 153.05225 -
4-Pregnen-17alpha,20alpha-Diol-3-One 333.24103 -
Enalaprilat 349.17578 -
4-Aminoindole 133.07655 -
(2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid 217.14369 -
2-Hydroxy-2-methyl-3-buten-1-yl beta-D-glucopyranoside 300.16296 -
L-Argininosuccinate 291.12924 C03406
Etiocholanolone 273.22073 C04373
Rizatriptan 270.16885 -
AcylGlcADG (20:5-22:6-22:5) 1192.80444 -
Kasugamycin 781.29382 -
Norfloxacin 282.1813 C06687
PC (14:0e/3:0) 510.35699 -
PC (14:1e/15:1) 674.51434 -
20-Carboxy-Leukotriene B4 405.16721 C05950
Rhoifolin 601.16132 -
Emodin 563.09125 -
Dl-3-Hydroxy-kynurenine 225.08691 -
PC (20:3e/13:0) 728.56671 -
Sinomenine 330.17169 -
PC (14:0e/6:0) 552.40942 -
Trehalose 343.12427 C01083
3-benzyl-3-butylquinoline-2,4(1H,3H)-dione 325.18695 -
(1E)-5-hydroxy-1,7-diphenylhept-1-en-3-one 297.12381 -
4-Deacetylneosolaniol 323.15186 -
Viramune 267.12125 -
1-Naphthol 163.07591 C11714
N-Acetylprocainamide 296.19464 -
4-[3,5-di(tert-butyl)-1H-pyrazol-1-yl]benzoic acid 301.19128 -
Gamma-Glu-Leu 538.30621 -
Paliperidone 214.11295 -
4-(4-bromo-2-thienyl)-5-(1H-pyrrol-1-yl)-2-(2-thienyl)-3-furonitrile 400.94742 -
4-oxo-5-phenylpentanoic acid 171.10179 -
α-Lactose 343.12387 -
Lysopa 16:0 411.2496 -
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol 223.20555 -
Cotinine N-oxide 407.16769 -
Chenodeoxycholic acid-3-beta-D-glucuronide 569.33533 -
Prostaglandin E2-1-glyceryl ester 444.29605 -
2-hexyl-5-(4-nonylphenyl)pyrimidine 367.30978 -
Sulforidazine 403.15051 -
TAG (16:4-16:4-18:4) 828.62744 -
5α-Pregnan-3,20-dione 317.2478 -
SM (d14:1/16:0) 647.51306 -
5-Hydroxytryptophol 178.0862 -
SM (d18:3/12:1) 641.47302 -
Pyrithioxin 369.09525 -
N-acetyl-D-glucosamine 222.09749 C00140
N-Acetyl-DL-phenylalanine 208.0968 -
Uridine 5'-monophosphate 325.04309 C00105
AL 8810 385.2164 -
Feruloyl Putrescine 265.15414 -
Tyramine 138.09145 C00483
Δ2-trans-Hexadecenoic acid 255.23181 -
Cer-NDS (d18:0/16:2) 536.50336 -
D-Xylonic Acid 167.05492 -
5-Methoxyindole-3-Carbaldehyde 176.07019 -
PC (16:0/17:0) 748.5791 -
Pterostilbene 257.11212 C10287
8-Aminooctanoic acid 160.1337 -
4-[(4-phenethyl-1,4-diazepan-1-yl)sulfonyl]-2,1,3-benzoxadiazole 365.17316 -
RPK 382.25815 -
J147 351.13123 -
N-[5-(tert-butyl)-3-isoxazolyl]-N'-[2-(trifluoromethoxy)phenyl]urea 344.12573 -
Glu-Thr 231.09746 -
Pergolide 315.1907 -
FRH 917.47961 -
Guanidinoethyl sulfonate 168.04131 C01959
N-Acetyl-S-allyl-L-cysteine 204.06992 -
Orlistat 513.41406 -
PC (14:0e/18:0) 720.59131 -
Deflazacort 442.22723 -
Sodium cholate 431.27771 -
Oleoyl-L-alpha-lysophosphatidic acid 459.24841 -
PC (2:0/16:2) 534.3186 -
Methyl nicotinate 155.08173 -
CDP 404.02567 C00112
Obscurolide A1 324.14734 -
2-(4-chlorophenoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]nicotinamide 416.03625 -
Homocysteic acid 184.02777 -
α-Hydroxyalprazolam 325.0856 -
C-6 NBD ceramide 558.36877 -
(-)-Epigallocatechin 635.14075 -
PC (10:0/16:3) 644.43298 -
Cefpodoxime proxetil 558.13562 -
Cathinone 168.10188 C08301
3-Nitro-L-Tyrosine 227.06514 -
PC (7:0/16:4) 600.37622 -
PC (17:2/22:6) 816.57062 -
4-Aminobutyric acid 104.07108 C00334
DL-Panthenol 206.13878 -
Leucine enkephalin 556.26892 -
PC (14:1e/16:2) 686.51245 -
PAF C-16 524.37177 -
17α-Ethynylestradiol 275.20047 -
PC (14:0e/22:2) 772.6239 -
PC (4:0/16:4) 558.31763 -
α,α-Diphenylglycine 228.10233 -
N-Acetylvaline 160.09706 -
16α-Hydroxyestrone 287.16507 -
PC (16:0e/22:5) 794.60425 -
PC (7:0/13:1) 564.36505 -
18-β-Glycyrrhetinic acid 471.34583 -
4-Hydroxypropranolol 276.15552 -
PC (18:2e/22:5) 818.59369 -
S-Sulfo-L-cysteine 201.97903 C05824
Ergocristine 610.30292 -
Rosuvastatin 504.1644 -
5α-Dihydrotestosterone glucuronide 467.26459 -
Cantharidin 214.10796 -
PC (19:0/20:5) 822.60229 -
Sitagliptin 408.12677 -
2-Hydroxy-3-methylbutanoic acid 119.07014 -
Phenylpyruvic acid 187.0363 C00166
2-Aminobenzenesulfonic acid 174.02126 C06333
YMK 463.2048 -
s7p 291.04654 -
Dextrorphan 258.18103 -
4-(9H-fluoren-9-yl)pyridine 244.11035 -
SM (d14:1/14:0) 619.4881 -
N-morpholino-N'-[(5-nitro-3-thienyl)carbonyl]urea 301.05917 -
Tauroursodeoxycholic acid 500.3031 -
Flavanone 247.07469 C00766
Debrisoquine 176.11841 -
Ofloxacin impurity E 348.13596 -
L-Methionine sulfone 182.04811 -
Uridine 5'-Diphospho-N-Acetylgalactosamine 608.08722 -
SM (d14:0/13:1) 605.45325 -
1,4-Dihydro-1-Methyl-4-Oxo-3-Pyridinecarboxamide 153.06538 C05843
Glu-Glu 299.08459 -
3-methyl-5-oxo-5-(4-toluidino)pentanoic acid 280.09219 -
2-Hydroxycinnamic acid 165.05487 C05838
(+/-)12(13)-DiHOME 297.24271 -
Guanidineacetic acid 118.06133 C00581
isoleucine 132.1019 -
Indole-3-butyric acid 204.10544 -
Glycoursodeoxycholic acid 450.32169 -
Prolylleucine 229.15436 -
Glutathione 308.09085 C00051
Dibutyl sebacate 315.25299 -
13(S)-HOTrE 295.22675 C16316
gamma-Glutamyltyrosine 311.12372 -
LPE 16:1 452.27722 -
5-Hydroxyindole-3-acetic acid 192.0656 C05635
PC (14:1e/2:0) 494.32468 -
Salvinorin A 433.17786 -
3-Methylindole 132.08109 C08313
LPE 18:2 478.29318 -
Trolox 251.12589 -
LPE 18:1 480.30887 -
PC (5:0/13:1) 536.33453 -
Propionyl-L-carnitine 218.13861 -
LPC 18:3 518.32434 -
Folic acid 464.13324 C00504
L-Threonine 120.0657 C00188
LPE 22:5 528.30847 -
Tetrahydroaldosterone 365.23224 -
Dehydrocholic acid 403.24548 -
Cannabidiolic acid 359.21851 C10784
Capryloylglycine 202.14377 -
DL-m-Tyrosine 182.08139 -
Monensin 693.41278 -
LPC 15:0 482.3244 -
7-Hydroxy-3,4-dihydrocarbostyril 164.07074 -
methadone-d9 319.2746 -
LPE 18:0 482.32431 -
Linoleoyl ethanolamide 324.28964 -
(R)-3-Hydroxy myristic acid 227.20026 -
N-Oleoyl Glycine 340.2843 -
LPE 22:4 530.32404 -
Royal jelly acid 187.13321 -
19-Nortestosterone 275.2005 -
Fumonisin B2 706.40936 -
PC (3:0/4:0) 384.17758 -
LPE 20:3 504.30869 -
Biotin 227.08488 C00120
Ascorbyl palmitate 432.29657 -
nor-6β-Oxycodol 304.15063 -
Deoxycorticosterone 21-glucoside 493.2811 -
Ethyl chrysanthemumate 197.15396 -
LPC 16:2 492.30804 -
Rotenone 395.14563 C07593
Asp-Phe 281.1138 -
gamma-Nonanolactone 157.12251 -
Prostaglandin G2 369.22586 C05956
Salvinorin B 391.17542 -
D-2-Aminoadipic acid 162.07631 -
6-Gingerol 295.18762 C10462
Glycyl-L-leucine 189.12337 -
PC (7:0/8:0) 496.30264 -
Phenylacetylglutamine 265.11914 C04148
Anserine 241.1335 C01262
Methandrostenolone 301.21652 -
19(R)-hydroxy Prostaglandin A2 374.2533 -
METABOLITES_END
#END