#METABOLOMICS WORKBENCH Sherry99_20250904_021924 DATATRACK_ID:6379 STUDY_ID:ST004204 ANALYSIS_ID:AN006990 PROJECT_ID:PR002650 VERSION 1 CREATED_ON September 19, 2025, 2:31 pm #PROJECT PR:PROJECT_TITLE Metabolic profiles of Staphylococcus aureus and Corynebacterium striatum under PR:PROJECT_TITLE monoculture and co-culture conditions PR:PROJECT_SUMMARY This study conducted an in vitro co-culture model of Staphylococcus aureus and PR:PROJECT_SUMMARY Corynebacterium striatum. Then untargeted metabolome was used to discover PR:PROJECT_SUMMARY underlying metabolic changes during the co-culture condition. PR:INSTITUTE Sun Yat-sen University PR:DEPARTMENT Otorhinolaryngology, First Affiliated Hospital of Sun Yat-sen University PR:LABORATORY Otorhinolaryngology Institute of Sun Yat-sen University PR:LAST_NAME Xinyu PR:FIRST_NAME Zhang PR:ADDRESS No.74 Zhongshan Er Road PR:EMAIL zhangxy2236@mail.sysu.edu.cn PR:PHONE +86 15920583447 #STUDY ST:STUDY_TITLE The growth and virulence of S. aureus is inhibited by C. striatum by inhibiting ST:STUDY_TITLE its arginine biosynthesis pathway ST:STUDY_SUMMARY Background: Patients with chronic rhinosinusitis (CRS) exhibit signs of nasal ST:STUDY_SUMMARY microbiota dysbiosis, specifically manifested by an increase in the relative ST:STUDY_SUMMARY abundance of Staphylococcus species and a decrease in the relative abundance of ST:STUDY_SUMMARY Corynebacterium species. This alteration may be closely associated with the ST:STUDY_SUMMARY pathogenesis of CRS. Understanding how commensal bacteria interact with ST:STUDY_SUMMARY pathogenic bacteria can help us reconstruct the homeostasis of nasal microbiota ST:STUDY_SUMMARY and promote nasal health. Method and Results: We conducted an in vitro ST:STUDY_SUMMARY co-culture model of Staphylococcus aureus and Corynebacterium striatum. Through ST:STUDY_SUMMARY metabolomic analysis, we discovered that the metabolic pathways of S. aureus ST:STUDY_SUMMARY were downregulated considerably during co-culture, especially for the arginine ST:STUDY_SUMMARY biosynthesis pathway. We later conducted validation experiments involving ST:STUDY_SUMMARY arginine supplementation and air-liquid interface culture of human nasal ST:STUDY_SUMMARY epithelial cells. Conclusion: The growth and virulence of S. aureus is inhibited ST:STUDY_SUMMARY by C. striatum by inhibiting its arginine biosynthesis pathway. ST:INSTITUTE Sun Yat-sen University ST:DEPARTMENT Otorhinolaryngology, First Affiliated Hospital of Sun Yat-sen University ST:LABORATORY Otorhinolaryngology Institute of Sun Yat-sen University ST:LAST_NAME Xinyu ST:FIRST_NAME Zhang ST:ADDRESS No.74 Zhongshan Er Road ST:EMAIL zhangxy2236@mail.sysu.edu.cn ST:PHONE +86 15920583447 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Staphylococcus aureus SU:TAXONOMY_ID 1280 #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 - SA_1 Treatment:monoculture | Sample source:bacteria cell organism=Staphylococcus aureus; RAW_FILE_NAME(raw _data_file_names_POS)=SA_1.P.raw; RAW_FILE_NAME(raw _data_file_names_NEG)=SA_1.N.raw SUBJECT_SAMPLE_FACTORS - SA_2 Treatment:monoculture | Sample source:bacteria cell organism=Staphylococcus aureus; RAW_FILE_NAME(raw _data_file_names_POS)=SA_2.P.raw; RAW_FILE_NAME(raw _data_file_names_NEG)=SA_2.N.raw SUBJECT_SAMPLE_FACTORS - SA_3 Treatment:monoculture | Sample source:bacteria cell organism=Staphylococcus aureus; RAW_FILE_NAME(raw _data_file_names_POS)=SA_3.P.raw; RAW_FILE_NAME(raw _data_file_names_NEG)=SA_3.N.raw SUBJECT_SAMPLE_FACTORS - SA_4 Treatment:monoculture | Sample source:bacteria cell organism=Staphylococcus aureus; RAW_FILE_NAME(raw _data_file_names_POS)=SA_4.P.raw; RAW_FILE_NAME(raw _data_file_names_NEG)=SA_4.N.raw SUBJECT_SAMPLE_FACTORS - CS_1 Treatment:monoculture | Sample source:bacteria cell organism=Corynebacterium striatum; RAW_FILE_NAME(raw _data_file_names_POS)=CS_1.P.raw; RAW_FILE_NAME(raw _data_file_names_NEG)=CS_1.N.raw SUBJECT_SAMPLE_FACTORS - CS_2 Treatment:monoculture | Sample source:bacteria cell organism=Corynebacterium striatum; RAW_FILE_NAME(raw _data_file_names_POS)=CS_2.P.raw; RAW_FILE_NAME(raw _data_file_names_NEG)=CS_2.N.raw SUBJECT_SAMPLE_FACTORS - CS_3 Treatment:monoculture | Sample source:bacteria cell organism=Corynebacterium striatum; RAW_FILE_NAME(raw _data_file_names_POS)=CS_3.P.raw; RAW_FILE_NAME(raw _data_file_names_NEG)=CS_3.N.raw SUBJECT_SAMPLE_FACTORS - CS_4 Treatment:monoculture | Sample source:bacteria cell organism=Corynebacterium striatum; RAW_FILE_NAME(raw _data_file_names_POS)=CS_4.P.raw; RAW_FILE_NAME(raw _data_file_names_NEG)=CS_4.N.raw SUBJECT_SAMPLE_FACTORS - Co_1 Treatment:co-culture | Sample source:bacteria cell organism=Stapphylococcus aureus and Corynebacterium striatum; RAW_FILE_NAME(raw _data_file_names_POS)=Co_1.P.raw; RAW_FILE_NAME(raw _data_file_names_NEG)=Co_1.N.raw SUBJECT_SAMPLE_FACTORS - Co_2 Treatment:co-culture | Sample source:bacteria cell organism=Stapphylococcus aureus and Corynebacterium striatum; RAW_FILE_NAME(raw _data_file_names_POS)=Co_2.P.raw; RAW_FILE_NAME(raw _data_file_names_NEG)=Co_2.N.raw SUBJECT_SAMPLE_FACTORS - Co_3 Treatment:co-culture | Sample source:bacteria cell organism=Stapphylococcus aureus and Corynebacterium striatum; RAW_FILE_NAME(raw _data_file_names_POS)=Co_3.P.raw; RAW_FILE_NAME(raw _data_file_names_NEG)=Co_3.N.raw SUBJECT_SAMPLE_FACTORS - Co_4 Treatment:co-culture | Sample source:bacteria cell organism=Stapphylococcus aureus and Corynebacterium striatum; RAW_FILE_NAME(raw _data_file_names_POS)=Co_4.P.raw; RAW_FILE_NAME(raw _data_file_names_NEG)=Co_4.N.raw SUBJECT_SAMPLE_FACTORS - QC_1 Treatment:NA | Sample source:quality control organism=none; RAW_FILE_NAME(raw _data_file_names_POS)=QC_1.P.raw; RAW_FILE_NAME(raw _data_file_names_NEG)=QC_1.N.raw SUBJECT_SAMPLE_FACTORS - QC_2 Treatment:NA | Sample source:quality control organism=none; RAW_FILE_NAME(raw _data_file_names_POS)=QC_2.P.raw; RAW_FILE_NAME(raw _data_file_names_NEG)=QC_2.N.raw SUBJECT_SAMPLE_FACTORS - QC_3 Treatment:NA | Sample source:quality control organism=none; RAW_FILE_NAME(raw _data_file_names_POS)=QC_3.P.raw; RAW_FILE_NAME(raw _data_file_names_NEG)=QC_3.N.raw SUBJECT_SAMPLE_FACTORS - blank Treatment:NA | Sample source:blank organism=none; RAW_FILE_NAME(raw _data_file_names_POS)=blank.P.raw; RAW_FILE_NAME(raw _data_file_names_NEG)=blank.N.raw #COLLECTION CO:COLLECTION_SUMMARY Bacterial cells collection: The culture broths of monoculture groups and CO:COLLECTION_SUMMARY co-cultrue groups were centrifuged at 5,000 rpm for 5 min at 4° C, and cells CO:COLLECTION_SUMMARY were washed three times with pre-cooled PBS. Then the cells were frozen in CO:COLLECTION_SUMMARY liquid nitrogen for 15 min, and then stored at -80° C for subsequent CO:COLLECTION_SUMMARY experiments. CO:SAMPLE_TYPE Bacterial cells CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_TUBE_TEMP 4℃ #TREATMENT TR:TREATMENT_SUMMARY Bacterial culture and co-culture model establishment: Single colonies of S. TR:TREATMENT_SUMMARY aureus and C. striatum were selected and grown in LB broth with shaking at 220 TR:TREATMENT_SUMMARY rpm at 37° C overnight to OD600nm=1.0 and then were diluted 1:100 into fresh LB TR:TREATMENT_SUMMARY for further culture for 9 h (C. striatum) and 3 h (S. aureus) respectively, TR:TREATMENT_SUMMARY according to the results of our preliminary experiments. Then the culture broths TR:TREATMENT_SUMMARY of S. aureus and C. striatum were mixed 1:1 as the co-culture group, and the TR:TREATMENT_SUMMARY fresh LB medium was mixed 1:1 as the monoculture group. All groups were cultured TR:TREATMENT_SUMMARY for 12 h before samples were collected. TR:TREATMENT_PROTOCOL_FILENAME Treatment_protocol.pdf TR:TREATMENT_COMPOUND bacterial cells of Corynebacterium striatum TR:TREATMENT_ROUTE direct adding TR:TREATMENT_DOSE 1mL culture broth of Corynebacterium striatum into 1mL culture broth of TR:TREATMENT_DOSE Staphylococcus aureus TR:TREATMENT_DOSEVOLUME 1mL TR:TREATMENT_DOSEDURATION 12 hours #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For one bacterial sample, add 300μl of 80% methanol aqueous solution, place it SP:SAMPLEPREP_SUMMARY in liquid nitrogen for rapid freezing for 5 minutes; after thawing on ice, SP:SAMPLEPREP_SUMMARY vortex for 30 seconds, and sonicate for 6 minutes. Centrifuge at 5000 rpm at SP:SAMPLEPREP_SUMMARY 4°C for 1 minute, transfer the supernatant to a new centrifuge tube, and SP:SAMPLEPREP_SUMMARY lyophilize into dry powder. Then, dissolve with the corresponding 10% methanol SP:SAMPLEPREP_SUMMARY solution according to the volume of the sample taken and proceed with liquid SP:SAMPLEPREP_SUMMARY chromatography–mass spectrometry (LC-MS) analysis. Take 1mL of supernatant and SP:SAMPLEPREP_SUMMARY lyophilize it in a freeze dryer, then add 100 μL of an 80% methanol aqueous SP:SAMPLEPREP_SUMMARY solution. Vortex the mixture, let it stand in an ice bath for 5 minutes, and SP:SAMPLEPREP_SUMMARY then centrifuge at 15000 g at 4°C for 15 minutes. Take a certain volume of the SP:SAMPLEPREP_SUMMARY supernatant and dilute it with mass spectrometry-grade water to a methanol SP:SAMPLEPREP_SUMMARY concentration of 53%. Centrifuge again at 15000 g at 4°C for 15 minutes, SP:SAMPLEPREP_SUMMARY collect the supernatant, and proceed with LC-MS analysis. Equal volume samples SP:SAMPLEPREP_SUMMARY were taken from each experimental sample and mixed as Quality control (QC) SP:SAMPLEPREP_SUMMARY samples. A 53% methanol solution was used as a blank sample. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Thermo Hypersil Gold aQ C18 (100x2.1mm, 1.9um) CH:SOLVENT_A 100% water; 0.1% Formic acid CH:SOLVENT_B 100% Methyl alcohol CH:FLOW_GRADIENT 0 to 1.5 min: remain 98% A(A: 0.1% formic acid) and 2% B (B: methyl alcohol) CH:FLOW_GRADIENT solution; 1.5 to 3 min: 98%A to 15%A, 2%B to 85%B ; 3 to 10 min: 15%A to 0%A, CH:FLOW_GRADIENT 85%B to 100% B; 10.1 to 12 min: remain 98%A and 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 hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS MS analysis was carried out on Thermo scientific Q Exactive™ HF. MS in both MS:MS_COMMENTS positive and negative ion models: The scanning range was set to m/z 100–1500. MS:MS_COMMENTS The ESI source parameters were configured as follows: Spray Voltage, 3.5 kV; MS:MS_COMMENTS Sheath Gas Flow Rate, 35 psi; Aux Gas Flow Rate, 10 L/min; Capillary MS:MS_COMMENTS Temperature, 320°C; S-Lens RF Level, 60; Aux Gas Heater Temperature, 350°C; MS:MS_COMMENTS Polarity, positive and negative. The MS/MS secondary scan was set to MS:MS_COMMENTS data-dependent acquisition mode. The raw data (.raw) files were imported into CD MS:MS_COMMENTS 3.3 search library software for processing. Preliminary screening of each MS:MS_COMMENTS metabolite was conducted based on parameters such as retention time and MS:MS_COMMENTS mass-to-charge ratio. Subsequently, the first quality control (QC) sample was MS:MS_COMMENTS utilized for peak area correction to improve the accuracy of metabolite MS:MS_COMMENTS identification. Peak extraction was then performed by setting a mass deviation MS:MS_COMMENTS threshold of 5 ppm, a signal intensity deviation threshold of 30%, minimum MS:MS_COMMENTS signal intensity criteria, and adduct ion parameters, while also quantifying the MS:MS_COMMENTS peak area. Following this, target ions were integrated. Molecular formula MS:MS_COMMENTS prediction was conducted based on molecular ion peaks and fragment ions, and the MS:MS_COMMENTS results were cross-referenced with the mzCloud (https://www.mzcloud.org/), MS:MS_COMMENTS mzVault, and Masslist databases. Background ions were removed using blank sample MS:MS_COMMENTS data. The original quantitative results were normalized using the following MS:MS_COMMENTS formula: sample original quantitative value / (total sum of sample metabolite MS:MS_COMMENTS quantitative values / total sum of QC1 sample metabolite quantitative values), MS:MS_COMMENTS yielding the relative peak area. Metabolites with a coefficient of variation MS:MS_COMMENTS (CV) of the relative peak area in QC samples exceeding 30% were excluded from MS:MS_COMMENTS further analysis. Finally, the identification and relative quantification MS:MS_COMMENTS results of metabolites were obtained. The data processing was conducted on the MS:MS_COMMENTS Linux operating system (CentOS version 6.6), utilizing R and Python software MS:MS_COMMENTS tools. MS:CAPILLARY_TEMPERATURE 320℃ MS:DRY_GAS_FLOW 35psi MS:SPRAY_VOLTAGE 3.5kV #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS relative abundance MS_METABOLITE_DATA_START Samples SA_1 SA_2 SA_3 SA_4 CS_1 CS_2 CS_3 CS_4 Co_1 Co_2 Co_3 Co_4 QC_1 QC_2 QC_3 Factors Treatment:monoculture | Sample source:bacteria cell Treatment:monoculture | Sample source:bacteria cell Treatment:monoculture | Sample source:bacteria cell Treatment:monoculture | Sample source:bacteria cell Treatment:monoculture | Sample source:bacteria cell Treatment:monoculture | Sample source:bacteria cell Treatment:monoculture | Sample source:bacteria cell Treatment:monoculture | Sample source:bacteria cell Treatment:co-culture | Sample source:bacteria cell Treatment:co-culture | Sample source:bacteria cell Treatment:co-culture | Sample source:bacteria cell Treatment:co-culture | Sample source:bacteria cell Treatment:NA | Sample source:quality control Treatment:NA | Sample source:quality control Treatment:NA | Sample source:quality control 1-Stearoylglycerol 23187013056 17427422794 12290724390 13874270668 1084827246 2250281354 1920825387 387681660.3 2693282293 3962130019 1963335221 7286996287 4793526740 5327897777 6126155527 L-Norleucine 1095771739 867217191.6 774420051.4 759715427.4 873239748.9 783321284 852078722.9 701172583.8 629041104 656166751.3 669036613.8 633016150.5 2824389653 2580844333 2592491463 DL-Lysine 423219635 27950890.11 63799386.92 33808471.33 84344435.89 70375534.95 71638682.94 61333224.51 63904406.6 70525487.9 63415150.72 68597360.2 789036164.2 698647668.8 776935935 Adenine 1485043342 3069456881 5476452517 1644512830 1632062462 1239448311 1376538206 1414000563 2039641626 3104508929 2786827632 3536309407 992109388.2 1028490569 1040915929 Betaine 1490664054 1646505321 2078648813 3712163444 526220097 379778650.8 588464924.2 494808288.2 289427370.9 235054509.4 395720959.5 916295763.8 607121094.9 626599144.1 572323883 D-(+)-Proline 495222575.1 447163212.6 733976533.5 517509927.2 3893713861 4242569908 3939569343 4406303084 4604920554 4703338061 4183265468 4225288666 337539618 329015576.4 327843379.3 Proline 696237499.7 766901144.9 860671875.5 866215295.7 3172178183 3137783852 3201685945 3714073246 3694015012 3896528621 3514851201 3641821659 382777137.6 550952084.7 405077879.8 Vanillin 175091204.4 279585596.3 316720512.2 191900399.2 1131053705 1096454136 933980281.9 801305307.7 96480698.08 138016223.3 138342031.2 84622902.55 17493207.09 31155599.21 22917693.18 (S)-Nicotine 573042290.2 1998887153 419380278.4 657809840.2 74210061.13 44906273.12 38349041.51 3364066.915 3697513.686 8652265.788 4223214.194 5158538.896 94768400.69 94937595.8 88887845.15 DL-2-(acetylamino)-3-phenylpropanoic acid 777363721.3 827830175.8 898601705.7 993732463.4 135026794.9 64708305.04 73490768.06 64435138.42 76749630.05 90285274.9 93566576.82 103153628.9 155089373 163280367.2 152614897.4 Acetophenone 280182937.3 279467408.9 319439834.1 317496886.8 416509786.8 390702209.1 445018774.5 379325826.9 362292209.7 367489701.7 379269756.8 380988088.4 292409458.7 413899902.1 364334731 8-Hydroxyquinoline 352349817.8 285150554.2 285714118.3 306968385.6 738435252.7 1114688281 801890363.9 913221548.5 691445270.1 750337579.6 881243493.7 1000609472 81941778.29 86358484.41 89371057.45 Caffeine 91217249.33 345844005.8 662410208.1 99504267.04 832335857.3 727725179.3 800720886.4 362862424 78495888.07 64897800.99 66942761.66 69446403.52 9566389.692 7710562.212 7949504.346 Pyridoxal 30155740.86 23886351.11 33817036.6 32180629.41 63820857.37 67022763.57 126747653.5 69599765.83 59722527.91 61146047.22 61080619.19 59010056 224445014 240633245.4 239780718.1 N8-Acetylspermidine 1032038.412 1580008.837 1688318.967 1619003.605 1157894.854 1146576.24 1212069.178 1125917.275 1035703.4 1091228.229 1168957.728 1080802.783 47306216.93 46312796.88 45806871.72 2-Methoxybenzaldehyde 194569863.9 183359674.4 218585417.9 145143792.4 367325734.7 355546827.2 394949017.9 346571765.5 257916753.9 266163025.1 264007794 262407644.8 259318665.8 261755337.9 280815363.3 L-Phenylalanine 526230855.8 496137007 476500801.1 579436014.2 262039618.1 317554733.1 284936415.8 363861099.1 244818198.4 397148877.6 400418428.6 348628400.8 168254795.1 163898062.5 175121284 1-Phenyl-3-methyl-5-pyrazolone 269193747.6 229249957.4 252779240.8 257780900.9 123397798.6 120753170.9 137364088.9 110701326.6 228649751.6 235560664.1 250984662.9 241011418.3 14720287.97 17270208.35 16589941.19 N6-Acetyl-L-lysine 331956387.5 327710244 279859021 309850624.8 18708558.48 19811875.39 15316433.1 5877966.546 57592177.33 76967743.71 60929426.5 76517821.3 14333796.27 12353990.07 7562701.528 3'-Adenosine monophosphate (3'-AMP) 31361427.01 28045123.99 31706484.57 22707815.58 15102633.96 9502381.163 11452230.87 10707996.54 11751389.27 12670931.4 9907652.249 14573228.72 79972959.24 90810558.93 87443318.34 Pyridoxal 5'-phosphate 138944129.7 173772055.4 194934189.8 208193979.2 7551715.527 2222724.162 2126437.279 1995781.989 8341381.052 27895388.15 13821221.53 29015455.49 19688027.73 20124155.62 19006624.53 Nicotinamide adenine dinucleotide (NAD+) 41066272.35 53355009.29 65579943.85 74823927.13 38345937.19 13177588.13 10941643.08 10330875.68 11414445.24 45055971.08 23700531.89 60772817.54 3311381.041 4270321.597 4219755.887 Muramic acid 2313763.638 1535787.92 1710215.076 1574587.681 1772359.208 1800880.715 1966791.111 2090302.089 1649847.814 1724116.296 1855491.897 1754759.992 8952611.573 9654497.828 9285258.452 D-Sphingosine 77213736.17 38713068.77 18670728.61 38163914.55 38225832.72 37658133.02 31686624.61 26840067.46 9975490.856 3338216.337 4803573.646 13657697 17960435.67 18117896.06 17425952.27 2'-O-Methyladenosine 5197170.765 4528885.469 1544665.105 10236990.03 2679442.006 4753823.54 2006104.48 1893903.918 4037349.639 6691437.327 5944702.68 4457177.627 7328717.735 8154206.221 7854115.973 2'-Deoxyadenosine 81524916.56 94556336.97 27640262.42 155913378.2 3976819.285 2981031.869 3405277.46 3022286.53 18054339.04 44786329.98 39265556.95 30652325.57 8631039.921 9457755.035 8253078.021 L-Cystine 954333.9727 1416294.414 934439.2546 904068.032 1027156.832 1041518.738 1095669.619 1009254.068 916914.2601 969135.028 1032241.233 1049804.18 7844013.545 8136464.351 7863413.91 Sodium [dodecanoyl(methyl)amino]acetate 53000214.31 23153862.82 39302045.18 6584843.185 12032515.45 5681987.137 8673451.23 12788205.87 53770762.67 14537798.31 8773890.22 16475461.37 3687744.01 4772297.499 4530971.707 L-Ergothioneine 11008865.4 9183615.543 8405969.145 8038833.744 226411.1359 234144.6315 267857.3709 246134.4739 216783.7525 2994531.606 243021.7083 348537.9209 122806.192 101034.2972 97030.40274 5'-S-Methyl-5'-thioadenosine 41382743453 41913317462 47063955579 45582364980 18404380429 16501669955 16330634188 14329609632 28281197529 27008882781 27461786153 31337396948 924012546.9 939829609.2 958593830.5 DL-Tryptophan 27148452594 24364330490 25628493768 27425214922 2755112643 2319287580 2264931502 2460665878 11646393899 11985861898 11963985361 13585493638 3252468191 3252284727 3277155449 2-Aminoadipic acid 1762074342 1901855641 1559935040 1490405654 15846653.87 16822028.98 16963690.58 18241942.88 70085892.45 94577995.09 95427435.51 105893550.6 36232312.2 35463652.81 37432724.6 Indole-3-acetic acid 3459868729 744596167.8 458999451.7 459248674.9 407732405.4 5545319405 1813360169 3316748041 3839535763 2630039226 2547510970 2183241000 5591333717 9152921055 8047542634 Pantothenic acid 22156171.79 19633407.4 20743213.51 34383677.64 7902851067 8626671354 8057976443 8738343287 6848769095 8369138480 8539437191 6570313491 343568562.7 349560041.7 355873072.6 α-Aspartylphenylalanine 3361800287 2438419827 3071073987 3122461706 2518278957 2350141130 2163354845 2123660449 3478697744 3007892875 2940900975 3666583737 59576446.4 56193204.3 55437504.83 Threonine 87314426.89 68152108.08 48484387.15 61094422.79 56934125.3 52618376.69 51684075.95 44586647.26 39465012.41 35310139.13 35181017.23 30837934.1 284403114.3 266551413 259272105.5 Biotin 1854661827 1808199784 2138240227 2386030682 104905201.1 90074383.62 120653280.2 102437724.3 294781385.8 360770246.6 412153830.1 459283564.3 10943447.44 9705578.452 9893908.126 Guanine 53621184.7 71413859.24 99722630.79 136181203.9 68322663.58 56436721.82 63643933.25 56638211.26 62680689.56 120263259.5 140737526.1 69524683.71 1042947116 1032968551 1042829230 Pipecolic acid 35581397.62 176599559.8 63799386.92 33808471.33 76917703.93 64439769.05 66290804.56 56641957.88 16125020.54 5805494.232 6339953.787 10724043.78 789036164.2 698647668.8 776935935 Isoleucine 2363389585 1927263391 1829589056 2161927779 714936782 641150880.8 857468376.9 928198816.9 544099550.6 834739146.9 748933880.9 734458994.8 124851814.8 127277023.7 125775997 Adenosine 3'5'-cyclic monophosphate 2068573.736 1928323.439 2038310.515 1835499.544 2266737.901 2283671.826 2479390.346 2273126.539 2050959.924 2009966.14 2196009.891 2080263.375 422064296.3 420567470.3 431561442.2 Riboflavin 642434154.3 477385580.6 419706950.3 785937606.8 1643455503 1503978779 1866317792 978785309.5 659217870.8 649483874.4 650970787.9 901021759.6 155997000.2 152499059.1 147749239 L-Histidine 22838213.73 22170474.74 20998916.95 26418352.32 14542425.21 11586298.82 11829605.27 12808878.14 14245223.41 19530771.43 16056308.96 17910051.38 262721211.7 269776332.4 280429194.7 DL-Arginine 10865597.73 5058651.621 19460411.54 36635608.01 1190650.996 1207298.909 1270069.072 1668538.315 1610451.712 1125740.707 1196544.689 1216903.158 139407868.1 147663229.4 147845424.5 L-Aspartic acid 140742908.2 166746446.8 156043446.5 340250916.6 16976074.58 23283306.98 21602812.27 18823651.61 70592743.7 79657434.5 89958988.03 136125882.2 59763206.18 57946888.13 56810458.19 4-Hydroxybenzaldehyde 200095220.1 142850981.1 87372921.31 123353740.8 136446338.2 344043645.5 289201658.4 264391174.4 371233413.5 345998450.5 169562522 253729636.7 85970385.41 115608185.3 140422994.5 L-Glutamic acid 145610606.6 134281742.2 148226542.7 136773805.5 169905381.3 83202117.64 90704223.15 103759235.3 147016468.9 141641936.9 154253312 139984145.7 228013067.5 279540759 295847710 Indole-3-lactic acid 364381725.7 333579331.9 334607839.7 445534614.5 183957885.5 141010460.5 165337194 134277943.2 168993397.1 218213188.8 299237469.1 284101871.7 123455759.5 124229791.8 126963282.4 D-Glucosamine 4200461.638 5166832.384 2230253.84 3236042.082 1529568.461 1514616.675 1614675.999 1487326.373 1368154.673 1441502.462 1544182.416 1547084.616 30116686.92 30515371.38 32819434.97 D-(-)-Glutamine 10777279.59 9937268.696 10565549.45 8439215.919 10763157.91 11079428.07 12882978.18 13824924.86 10554249.26 7477276.743 6717613.926 6223407.667 71597464.82 60110752.56 72032405.75 L-Glutathione (reduced) 17824989.87 17406353.2 14510985.42 12901165.18 15971012.43 9548139.877 10306511.2 6091654.439 5421519.843 5729336.841 4037424.244 4092426.989 111151127.1 98558120.38 100869346.8 Methionine sulfoxide 29799326.05 23451213.19 34054684.26 26126491.03 707094517.7 464898932.3 396295115 281906434.5 340983409.7 60276619.19 425104142.6 554987553.5 55861607.88 47835445.75 47608124.75 Adenosine 1785132929 2212007713 1445359267 3108810447 548909428.4 535879477 508355597.5 511075265 1579365653 3073539640 2973746341 1834549759 603961899.7 553997719.8 543433053 L-Saccharopine 1736856.996 1845565.057 1305475.948 1165988.017 1338482.125 1357197.042 1476397.521 1348854.403 1194825.668 1262874.248 1346298.989 1367993.753 21500526.73 21665504.38 21183793.04 Cyclic ADP-ribose 58468388.31 106384437.7 35116170.81 89615978.55 13912420.89 3590402.479 3973711.02 4704982.481 6803015.707 37320475.09 11961670.4 18493465.53 4668527.375 7416719.094 8269208.749 Indole-3-acrylic acid 39993360618 35978736457 37692159370 40603475767 4458279157 3671462436 3620864060 4010701074 17804758175 18315068601 17693548924 20869266022 4479938972 4578336710 4631260356 Tacrolimus 203348957 303252122.9 416885462.5 432646017.1 445465634.8 223552334 222813963.2 153177735.6 221677911.7 156853446.7 188350234 341636484.8 17454685955 17046089176 16838827813 2-Amino-1,3,4-octadecanetriol 619794605.4 801728617.5 776336653 550094506 2580647693 2397637813 2505016875 2384109309 1710372488 1221664103 1395594526 985596787.8 6219222608 6499500222 6417862561 Hexadecanamide 2102576211 1064946860 776846014 1130729194 215511236.2 254779937.7 241344744.7 204371628.7 270813485.4 218202338.3 232069053.9 442636616.1 1253288097 1984576470 1497543765 1-Palmitoylglycerol 15854168292 15709410254 10006814856 11456708042 945163479 1827376116 1260193820 175995602.3 2661987431 2445492464 1228690451 6310111595 4042502596 4614149585 5305671072 HET0016 38851308.56 29049881.82 54533933.42 32641884.75 8437063.004 7043909.168 6578934.557 7781337.736 17864655.94 25042727.49 22445173.15 35445395.74 1070520311 1163066654 1108626332 3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol 4614987856 4309570961 4546357590 4441210689 9583849341 9078954756 10331299509 16416090379 13625442263 15323144332 16467223024 12109571508 336120152.8 326788455.8 320619776.5 2-Amino-1,3-octadecanediol 2794092765 2350117492 1229259722 1795428225 2870322333 2836901598 2699784543 5218899795 1818558819 673842186.4 677149017.9 685244251.6 1433488455 1429403057 1440936688 Isoquinoline 704702135.7 430570324.7 942198059.3 407062866.4 1913349118 2356944405 3757295034 2106251976 2411514684 1758988172 2513313529 3101843045 2895301385 3093540844 2888384623 Valine 676181645.1 397131437 372311523 366256162 425411844.4 376823226.2 416481684.5 357749405.2 320921386 332923639.5 341727823.2 334839821.1 1261425891 1180560898 1285340079 Anthranilic acid 414552222.2 251292026.1 290494276 209159351.4 236212118.1 229709264.2 244497060.2 244472399.4 247202886.6 258656456.3 354636228.8 257590323.6 498239589.6 478135312.8 511135701.9 2-[(3S)-1-(2-Chlorobenzyl)-3-pyrrolidinyl]-5-methyl-1,3,4-oxadiazole 867843927.8 744369712.6 1034621253 960888815.8 4178294238 4494984441 4082562811 2636391814 4234267883 4163813462 3646697553 3659725212 283423760.4 273642614.7 271697116.8 Quinoline 57119240.76 70402204.86 108884923 52113862.05 501151967.5 477890514.2 430084167.1 358135197.6 73008083.12 87100429.29 160657014.8 78156543.26 56349553.87 60669075.35 60037068.56 3-(3,4-dihydroxyphenyl)propanoic acid 241094942.2 279498599 136960021.7 125086012.8 82505601.58 67421377.41 74271698.24 62139042.19 56806142.46 61642187.55 60576560.92 62593669.96 781272867.6 796317530.7 741114078.3 5-cyano-3,4-dimethylthiophene-2-carboxamide 1135562.803 1330193.848 1176484.747 1060613.235 1295991.279 1359239.357 1486666.972 1243039.216 1163430.918 1178414.784 1335705.674 1228179.561 957456310.5 1110327472 1259267405 Bafilomycin B1 5459311.371 5246200.112 4912201.606 4991754.665 30204378.45 17071643.71 12923288.83 11455814.07 8470455.301 3796642.924 6016715.786 6068080.907 688774269.1 645655472.6 638800611.5 Kinetin 1691924413 1411980726 1677904466 1694500896 439699291.3 467635534.7 433837880.7 485577078.7 911223803.7 1157596573 1105431141 1256658721 98340063.98 103421043.6 111215485 2,4-Dimethylbenzaldehyde 78218474.69 128612763.6 125993794 93535579.88 158258685.7 193540023.4 154145418.5 183372510.7 109853608.3 169729824.1 98749699.46 111300812.3 572176771.9 719884163.4 684184981.7 Norharman 410075071.6 430215675.9 502602510.7 556007266.7 1587608040 1553541742 1713351561 2059163410 1964226885 1742237430 1881612771 1555816323 35180464.24 33323837.31 33377144.78 3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 19523302971 37237271315 41956301891 45779217630 42838341136 35651321929 39737635280 25997887113 25641450966 26702747546 28428111038 39416896045 8761197557 12490931170 13634035066 TMK 534423362.2 301582404.9 94336405.45 149709621.2 8889428.86 6902499.615 9014057.671 8999415.201 9268908.48 11896047.17 12355754.01 14695049.53 678065234.6 673858009.2 662710859.4 ERH 1449153159 932793640.7 825459368.1 1014200512 3471537.316 3694472.805 3478625.874 3406026.059 163493070.9 146149362.6 226207812.9 367185238.6 22623349.51 19184843.77 22526044.14 Cuminaldehyde 919147759.3 837972451.8 156283285.2 818590447.8 911675485.3 828220874.6 772018672.9 663128387.6 355085904 575080717.6 448534717.1 889966638 414529735 503995972.4 526534641.9 Stearamide 400413083 229798428.2 262118007.9 216864750.3 80648798.34 60927264.22 91037790.91 60390630.59 79316724.57 67574093.57 69489062.81 84633140.89 265035774.3 377820713.1 322195787.1 SPB 16:1;2O 721886100.2 574502890 323601080.2 454761737.8 2352232177 2071150718 1914480249 1443456586 889237980.4 636441642.6 712542617.9 306020900.3 338528336.4 346835890 350056985 Octadecanamine 1305290456 508315003.1 711035564.3 672840526.4 27882946.09 34123566.71 28335987.09 13791308.39 64183461.37 90086483.55 47060119.31 176985114.6 124596475.1 128883897.6 136587345.2 2-Hydroxybenzothiazole 46820595.47 58235690.2 1808060980 48405754.7 401205204 402076972.8 353189006.5 762672953.1 888405110.2 845386610.2 803218529.4 510331487.8 24293824.85 28810441.4 28446185.74 Methyl palmitate 307699397.2 363855418 239913658.6 161382731.1 2285350828 2606478285 428488076.8 1078539860 660849724.7 353800240.3 541143218 305353694.7 367855202.9 311424227.4 292428147.7 Choline 70592482.8 49154405.17 42054201.46 75988381.85 39512450.47 34369540.81 35899517.59 29371971.99 28609247.28 27045962.74 25574227.2 24589702.06 127936945.2 115848423.5 108887108.4 6,7-dihydro-5H-dibenzo[d,f][1,3]diazepin-6-one 1060034887 836260630.4 921150023.5 1413106693 940463990.2 952628076.9 861421968.4 678265367 676606055.3 858925716 905565648.8 1239373724 513461614.2 600794239.1 518081823.1 Glutamic acid 257236065.3 128622462.1 67762738.6 96211899.12 47164113.5 43635870.55 46232528.7 51992421.46 36876722.43 39669902.05 39275475.67 35273149.74 422765726.2 410664160.1 406635993.9 Styrene 246233197.1 273867683 285597103.8 310828560.3 378593174.4 368324873.2 492304801.9 378865899 263152392.5 328132391.5 354146626 383464694.8 460266268.5 567880363.2 626784241.9 2-Hydroxyphenylalanine 1539870253 1607119370 1252670623 1450640545 201522115.9 161701888.5 265091053.6 170955732.7 294826946.9 371683027.1 383000034.3 378803111.9 79874525.04 91240871.52 97904354.16 3-(3-pyridinyl)propanoic acid 71355615.03 64850731.19 69037569.08 66896057.03 75964356.84 92611094.54 107216708.5 102203244.1 95972081.63 98499996.41 97838482.33 91338451.5 53235659.99 34981800.44 73169266.32 Mirtazapine-d3 4318884.177 4344720.652 13542067.95 4775452.105 5497408.864 5228942.033 5364113.542 18538271.63 11424109.23 10661804.71 11262651.77 11430983.23 323574680.3 326499302.1 316240911.7 3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 13157565566 18285136652 21240289547 20030424944 22217106367 20162588833 21658627673 19750805323 15597957981 17744995434 20807830232 19098543747 5885628015 7416176864 7203809524 MJN110 2232850.415 2340661.851 2423466.846 2810399.928 4899254.392 4476955.362 4495652.157 3854785.435 3726171.178 3545407.61 3588333.571 3358941.234 153588984.7 149457595.6 146326313.5 Oxethazaine 9399507.899 8307936.315 9186134.932 7359220.569 976144480.2 987282272.3 863089392.8 695246415.6 1035434887 684917778.2 495556046.9 601677189.1 9320375.276 11163625.47 10484373.65 Milbemycin A4 oxime 8676741.282 8456654.378 14569047.83 15066800.21 13494647.95 33938279.34 14786749.33 47425090.21 13145566.52 12840093.63 11656062.93 10929447.49 312771055 435137757.4 317989098.8 5-amino-2-(dimethylamino)benzoic acid 65993274.24 75161013.42 96409894.05 67119977.55 275106750.8 178975851.9 380115385.2 86264154.32 115926725.1 164397326.4 174582635.3 188590182.8 20153748.26 19611364.84 18424147.66 1-(3,4-dimethoxyphenyl)ethan-1-one oxime 883677897.8 842937156.7 757278721.3 786508779.9 22348887.16 26427664.35 27461810.6 26940041.93 99620369.36 124528716 123419571.5 134595871.6 9994189.876 11293392.48 9657024.062 TKK 1278434.241 1248587.451 1328342.718 1236661.237 1493681.178 1467649.36 1615102.679 1519600.636 1383160.54 1964541.008 1577776.802 2030161.751 114052853.6 126344399 132369058 Isorhapontigenin 123152782.1 113915456.1 106235853.6 130125790.9 110417038.1 91812382.62 120196531.5 81460932.8 104693965.4 165583784.7 147098771.8 164763068.2 75738944.64 74951104.32 74465280.59 Valylproline 192286595.1 230314636.1 178209237.3 157800308.3 443503097.8 339512580 434355056.6 481812932.6 577828476.8 569711710.8 514980113.4 580206222.6 158026967.3 188842258 186679491 Nitrosonornicotine 73986055.63 102455209.8 155606554 71207693.65 1327820847 1124220115 1292245736 896727014.3 190421814.4 94377022.22 99765735.65 81832001.76 39151421.26 50189912.69 48237620.82 Phe-Phe 4417823.115 4444251.463 4135050.119 4138609.318 5623345.974 5348728.985 5486997.063 5061749.195 4151312.67 3538991.995 3873229.041 3627702.998 41756108.35 38407067.81 39190186.6 Trioxsalen 837993722 405551448.3 297093980 551686329.2 1754083060 2313410450 2098597023 935595264.6 600650629.8 1511541651 1236139610 1271601615 13731945.17 11868407.61 11933008.95 Thiamine 470824357.1 529640804.9 624740818.3 797674373.3 3011345.143 2313909.401 2254601.133 2128502.26 5047754.393 6663257.196 6323633.072 13796351.43 28406595.49 28736773.4 31593792.84 2-Hydroxyhippuric acid 2034211.27 5094529.312 4272111.573 6162028.019 167269140.2 174522873.4 193543638.5 165618973.6 42733612 25908714.12 36529279.77 32578985.92 138302475.7 147830082.4 148314442.1 4-{4-[(4-chlorophenyl)thio]-3-nitrophenyl}-2-methyl-1,3-thiazole 6560141.569 6032452.118 14444141.39 10473205.8 18261793.32 67866256.88 12193097.37 73351853.04 12191809.07 31997019.45 34021908.38 9012380.91 354328725.3 362883414.5 355286447.8 Triacanthine 1060714648 798206453.5 790660497.9 898099536.6 93217173.64 86652218.97 94537206.05 95216752.21 112740648.6 179336479.1 148945766 210531368.4 197918349.1 211949257 200899474.4 Muscone 928245618.3 954743108.6 615479899.5 742293991.3 59847210.58 119753193.8 91013532.91 16941817.49 155564478.5 119983340.4 71404812.63 394523157 236411456.2 201018358.5 258097799.5 Acetyl-N-formyl-5-methoxykynurenamine 31354110.67 29903432.28 43780457.11 45797971.92 32082609.05 34536583.59 35948907.74 28897754.27 42163794.99 34128161.53 34050286.48 37664209.12 162256153.7 150077492.3 159174673.2 PMK 726004018.8 613004452.6 534053432.4 724317351.5 10115869.8 9928825.143 10124539.09 8676529.24 84126624.94 131418738.1 132351304.1 207693811.2 9512809.992 7667376.682 7904980.543 octadec-9-ynoic acid 357231626.4 289103290.3 240016074 232689379.4 262469286.4 157941177.8 204945466.6 161784841.1 245776781.8 192244174.5 127096627.7 143873431.6 260912441.6 273273644.8 315661680.9 N-Tetradecanamide 311923598.7 190109243.9 206930839.8 164435407.2 111329703 77197449.19 108535711.8 43252440.63 46671490.7 44568595.11 40647204.52 58056565.39 78061437.24 132586746.3 98147358.06 Testosterone 11611431.77 9487903.473 1099837252 13692855.31 34442166.5 31333093.81 31393903.84 28452352.21 14762366.17 18263714.1 15332271.97 21280039.33 10938354.42 13944361.62 14564030.82 4-(Diethylamino)benzaldehyde 21467513.48 20783020.86 29556831.76 15081699.15 116475405.5 113039115.1 113653374.8 92954726.16 61683527.37 40883594.08 50613437.49 26343679.08 43280024.7 46433552.93 43316627.75 DLK 1578943.724 1530878.911 1576893.067 1544504.728 12060004.56 14677454.05 5871351.667 18648062.23 13039926.65 7234440.401 5642919.985 7290024.785 207199932.4 195432901.9 192572935 5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 625351825.2 321971681.9 558340830 335013183.9 595532263.7 476419902.9 828068027.4 439672169.2 392422040.7 468169378.6 547668788.2 487207845.7 115679664.4 135302116.6 122378644.1 Guanosine monophosphate 2164022.131 2017300.387 2132362.501 1937389.902 2352516.728 2389045.305 2593794.694 2378013.436 2072297.935 2167754.549 2297338.461 2148765.693 190162694.5 203892299.7 202682765.9 O-7460 8022437.697 6967632.414 7049410.048 7033586.592 12477031.29 12808507.83 13671696.71 12338733.36 12154273.7 11871836.19 10777091.96 10105269.79 160451722.5 162871834.8 157854767.5 3-hydroxy-2-[5-nitro-2-(1-pyrrolidinyl)benzyl]propanenitrile 136479716.5 118538107.2 133979455.7 133173443.1 247814042.1 184412723.5 225483468.1 131578710.2 539987045.4 352612177.2 404465548.2 568614663.9 73796199.49 72254862.38 74785946.26 Dutasteride 14924771.25 12737370.05 13350401.06 14636742 11304928.53 10762838.81 11101724.55 10613347.91 10225444.41 10730627.7 10765441.98 10643847.59 161067307 156315962.4 153686938.3 RLH 7887856.684 7140516.825 6900329.719 7228625.558 12583916.92 12918233.09 13788816.56 12444434.26 12258394.41 11973537.36 10869414.91 10191837.51 139461194.7 128002027.2 143888883.9 4-Hydroxypropranolol 2327992.757 2127662.27 2273514.224 3015393.879 1559237.604 1543995.797 1645995.979 1516176.143 1394692.862 1469463.382 1574135.026 1577093.521 113945239.5 110279300.5 111816197.8 p-Hydroxybenzaldehyde 890042495.6 840778792.1 689241378.3 743097298.2 529933277.2 791816693.9 1001921232 992722735.8 1035392680 1132449286 1207945503 1189632460 74030942.43 88802689.58 99401189.61 Pilocarpine 40207527.99 44246861.85 47992330.13 33185077.87 14121880.66 9714579.157 7394577.096 10164962.5 16141966.28 13498978.8 10940287.92 16746419.47 224211558 205313722.1 205302952.9 RNK 1245217.245 1240562.486 1330469.357 1265902.91 1510290.732 1469999.025 1589146.727 1491875.03 1385374.941 1368042.429 1580302.779 1381909.242 74819893.85 81459780.02 91626755.28 Spermidine 455092672.3 334038283.9 351664425.2 360278895.7 1156210.918 1572761.352 1618363.017 1560742.027 1101523.86 1018485.727 1126835.382 1064989.925 58273691.68 74203316.46 79401473.55 Υ-L-Glutamyl-L-glutamic acid 5795625.012 3538834.177 4390378.14 1937355.495 16401860.93 64731103.04 35441319.98 17885749.85 11563814.41 15880645.08 29621960.73 19888831.67 128201900.5 127526731.3 129583781 2,3-dihydroxypropyl 12-methyltridecanoate 692164243.8 501058138 262943155.7 323152078.6 115165394.4 104758468.7 117061974.5 68572144.56 112140639.4 108730935 68058246.72 332641549.6 110987753.2 133982037.7 129350313.9 Glycylproline 11932607.7 14619622.29 15531535.02 16339518.74 366574573.6 382240416.2 342396753.2 406039265.7 410728663 421973027.6 372036684.8 367509317.8 36789251.77 33973401.76 35526137.83 YKK 11882769.69 10577063.51 10856869.89 11234207.28 9503192.031 9047498.504 9332373.926 9898163.049 8595751.979 10406685.52 9311387.891 8947471.651 79412637.19 74241126.64 79066920.41 PPK 24174929.8 22184217.93 35443103.37 35622768.41 30272241.37 18795321.02 17521544.62 18567899.88 24528161.19 15764767.46 17137650.45 25849918.56 91964253.57 89563368.05 88077506.82 4-cyclopropyl-6-methoxy-1,3,5-triazin-2-amine 134394014.6 106223269.4 186539941.8 101817894.3 3624644.903 797146.6478 1294094.299 1636030.72 711164.3658 4012500.581 817379.9636 4280230.65 9604003.796 7758304.329 7212336.812 Prostaglandin F2α-1-glyceryl ester 4387331.498 4817591.7 4109290.473 3787455.925 7995109.706 8007184.021 7143042.725 8867232.73 6526271 4645306.705 5669709.809 3890841.542 86382244.19 86090973.67 108018529.6 5-[(10Z)-14-(3,5-dihydroxyphenyl)tetradec-10-en-1-yl]benzene-1,3-diol 759382540.4 914069111.6 506725526.1 819244199.7 7082133.61 5922165.072 6673299.998 6153864.394 5412838.318 15271509.6 5545954.651 48964379.5 29828759.68 58591344.7 57681524.25 N,N-Dimethyldecylamine N-oxide 69814854.53 98077804.71 81273667.8 66174573.11 318575826.4 271964121.5 335865340.5 466002156 407161931.3 322250234.1 375236246 357799603.7 66814868.7 65357861.68 67244512.03 (6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hept-6-en-1-one 246456642.7 288806099.7 281152154.2 352956078.1 19507266.42 13478961.27 10798546.98 14853453.05 36740810.77 46701157.03 45469008.51 70471905.24 89848955.16 121730976.6 131331847.4 N-cyclooctylurea 115615675.3 242376377.8 489297987.2 143481219.9 856355620.3 755663871.8 763806576.3 347101519.1 264611779.2 236644501.2 270582452.7 219461124.1 50819874.39 50665069.44 51318593.13 11β-Hydroxyandrosterone 11226136.19 9814369.82 531623897.8 10480174.07 45462015.64 50688588.32 39952443.18 39389605.73 22624542.44 21676132.19 22832988.78 24116997.42 15194762.77 14515019.12 18323124.68 7-(1-pyrrolidinyl)pyrimido[4,5-d]pyrimidin-4-amine 7030362.07 7870558.525 15044702.86 7883507.424 323786108.1 327365725.2 319672772.6 474267025 397491778.3 306443350.8 250078112.1 249341692.3 160229538.3 149850442.2 155991988.8 6 β-Hydroxycortisol 6922106.896 6963516.397 6479041.421 6484618.184 15923392.64 15175366.04 11757179.27 17082576.26 7863130.438 5545102.25 6068804.649 6200507.444 179697220.8 157066829.1 184933596.5 SLK 1113367.663 1122540.002 1172322.024 1056860.497 1278570.473 1354429.998 1481406.74 1238641.006 1159314.383 1174245.233 1330979.584 1223833.928 12305049.61 12174702.58 10834715.67 Oxymorphone 5762176.791 17072093.3 34880169.84 37588719.1 17166423.28 14518192.8 13969906.29 17584815.14 15761947.23 22378097.58 20814773.14 22432206.04 99044538.06 113001451.5 120014364.7 2-Phenylacetamide 1747688337 1311851611 1205029723 1081980538 1265991449 2579422441 2776523718 2892591734 3292787415 2752525269 2682002038 2413660861 577589661.6 743551599.1 753749913.5 PMH 4569527.36 4596863.234 4277044.183 4280725.602 5816446.837 5532399.736 5675415.821 5235565.307 4293865.176 3660517.935 4006232.394 3752275.198 10270077.57 12660077.67 8456011.512 Solanidine 12114001 13759015.52 12128759.93 14993955.03 463476605.8 448143410 372059830.7 405561366.6 338553238.3 362703641.8 338379715.7 314500840.1 9656859.748 7890937.814 8168776.654 6-(Methylthio)purine 12179132.51 18738347.97 4167096.365 5368336.565 2313625.855 2144289.314 2333625.994 2069106.402 1974972.167 2107291.821 2157760.857 2125690.18 116139016.3 141613816.2 154760900.8 7-(2-aminophenyl)heptanoic acid 1305817.203 3335613.837 2679773.949 2609349.355 16385090.25 15894037.29 11366223.1 279037211.7 414191913.4 367121983.9 421353525.5 169598683.6 31705297.79 33153636.2 32482961.45 Dulcitol 1364531.587 39408244.44 213348239.1 907225.2091 1051555.276 1066258.326 1153229.548 1059704.077 938694.0715 992155.2591 1057696.46 1074740.575 53104216.2 53377762.8 56844052.73 4-oxododecanedioic acid 3622253.918 3704418.875 2927296.405 2813061.756 4516057.065 3314520.747 3345762.516 3852215.997 2552358.002 2332647.979 2352968.892 2343020.842 4265643.81 4116349.617 3538111.357 2-Hydroxycinnamic acid 48304062.74 64122694.08 64454499.05 60803689.73 64738267.52 53133159.32 53235083.59 47393870.51 39495582.29 46076282.45 48617676.07 46615954.68 52878751.59 64177024.75 54261723.88 3-amino-4-(propylamino)cyclobut-3-ene-1,2-dione 2048855843 1593677052 1949530142 3206092655 2226372027 1697245073 1799626817 1603831923 681754169.1 1332736115 1069840859 1765313736 508976676.7 492233750.3 435898995 IMK 341475199.1 460080137.7 283054081.5 346355365.4 124990386.3 222182411.8 213031962.3 311925882.4 663283582.4 688338602.7 429463431.2 829759332.6 19442620.32 23319567.18 21006131.94 Resiniferatoxin 14493394.51 12369216.66 12964528.98 14213690.29 10851235.01 10238828.07 10698883.74 10019386.04 9914212.832 10420476 10454284.02 10208203.64 108273243.2 100640472.5 100470358.1 Rutarin 29017204.89 43899115.97 54151911.95 38107585.52 3220046.452 2833726.592 2846489.735 3070398.962 3716734.95 3885900.089 4106822.054 3677881.592 6913962.819 5853762.926 5793679.453 3-hydroxy-3-(2-pyridylmethyl)indolin-2-one 72058220.86 78138114.2 79709958.68 103730993.2 238309792.5 224598385.7 246072785.2 184836461.4 134851200 150784315.8 147245213.5 158135535.8 123170667 128766975 117013744.3 Epinephrine 40841351.54 42046269.63 40549306 38198801.65 264253180.6 293089566.7 264092332.2 278142295.8 220918057.6 281500969.1 291169276.8 245570006.6 10611451.8 9830427.97 15046707.69 Quinine 13244859.84 11303669.47 11847698.56 2891101.228 30121661.78 30875347.21 27921302.39 160159166.2 247945388 227368886.5 242007681.4 13183497.88 9909444.337 8215784.185 8493529.609 1-(1,8-dihydroxy-3,6-dimethyl-2-naphthyl)ethan-1-one 20973198.51 6153852.286 10736009.05 12642982.86 3616790.688 2966717.138 24698405.32 26714659.46 4803632.756 4394803.921 4760376.536 6739716.173 6732100.497 5802252.325 6070148.48 L-(-)-alpha-Amino-epsilon-Caprolactam 359934089.5 287127238.2 329717895.2 320386887.6 63031280.05 54445236.19 57134553.43 152131087.9 126804754.7 88548047.08 91518285.88 113946783.5 12110793.26 10740879.85 10949298.79 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(propan-2-yloxy)oxane-3,4,5-triol 7124966.123 11470180.21 15841800.9 25435613.7 37968929.02 41068373.81 40724752.1 30410943 22048671.31 23749504.64 41494258.96 35305627.44 150834339 184570875.7 193095769.9 1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one 15429470.91 7972087.043 6829526.866 7662228.95 144072442.1 158680243.6 162284553.5 169677275.9 273852513.4 300051131.6 278439773 274418388.6 10483113.17 9297314.931 9477722.549 Meperidine-d5 9390480.344 12717098.75 6935158.048 9521997.885 10896682.12 9097388.396 8496861.823 10049796.2 6847881.953 5924520.438 5983654.367 5518303.172 68972889.53 83210333.43 74564328.75 13,14-Dihydro prostaglandin E1 365494532.6 340086198.3 141328560.9 271000193.3 3757586.81 3180580.257 3429704.342 3275369.515 13510462.63 26229301.81 10072962.43 111132445 19327239.51 21943970.75 21461596.35 7-methyl-3-nitroimidazo[1,2-a]pyridine 765422.8632 851327.2359 1392149.132 1334993.273 954773.5633 924441.6361 999444.4697 922520.5782 854017.2902 899801.7917 963895.7554 891205.2084 19834994.56 20302334.74 20358052.04 WNK 39372108.83 71244532.54 40701251.87 70959822.35 19117175.88 23947916.04 13608549.18 16131612.75 4168850.47 6676521.56 3736229.593 7041808.259 36649290.01 36474313.21 34840363.41 8-Isoprostaglandin F1β 3437230.161 3428360.618 3226762.734 2719778.813 9769396.06 17302199.65 16053855.25 27864871.84 12245856.77 3433851.101 4307098.549 3223054.643 31449112.74 27404948.22 31174559.7 Milbemycin A3 oxime 10294368.6 8636896.584 8087055.969 8680920.224 11274866.75 11010632.07 11284529.29 9670617.841 9352835.859 9001942.997 8908068.664 8583399.551 90074739.6 62952942.79 85717360.61 N-Octyl-2-pyrrolidone 212664019.8 62663715.61 43455763.5 207117347.5 338594724.6 268863416.5 294991948.3 616785884.5 501068807.9 474820692.2 505227909.8 266847298.7 98294651.83 111982860.3 125691630.6 WLK 8754000.025 8354019.114 7558100.166 7714906.755 10228780.49 9565126.133 10468099.29 9254616.098 9622407.21 9214035.585 8887826.588 8732347.471 195752199.9 149042582.6 165277928.2 Diflorasone 4543436.887 4246795.93 3872287.941 4603632.267 6379762.198 5709023.754 6498867.141 5619212.267 6220253.73 5956268.319 5745395.645 5451132.184 17405984.15 28277509.87 15027566.06 MPH 183880460 109725362.3 109321882.8 147723440 18590334.17 19725661.11 7530030.434 6377679.14 56921953.69 84569657.44 73683453.65 104467212.2 18529222.23 18533898.06 21720074.66 Noroxycodone-d3 92281641.96 78047927.51 84018732.33 88040320.34 30917552.93 25711942.26 26368668.05 26680139.9 48306205.17 55891792 52943177.87 54691883.62 19576680.14 18131390.72 13203078.18 4-Methylumbelliferyl glucuronide 12873764.36 12841677.92 8203022.217 9337356.074 215240465.4 228273807.6 191027069.3 185032868.5 272579584.4 218532665.1 202797432 186276758 12153271.4 10553237.35 10440169.33 6-(3-hydroxybutan-2-yl)-5-(hydroxymethyl)-4-methoxy-2H-pyran-2-one 513150150.2 730800361.7 901169092.5 889167989.6 1037615039 865402292.4 962701799.5 856854435 690649166.3 756905874.9 872260035.4 827873227.8 1007215300 1036182660 1065402775 Oleoyl-L-alpha-lysophosphatidic acid 10811150.6 8180527.731 8574244.573 10883463.72 38908832.76 39541469.6 32118585.25 44571521.48 182625526.1 182517768.8 160238503 170717232.8 62002159.74 57285275.88 59809875.08 6-Pentyl-2H-pyran-2-one 127701841.4 128357312 217695711.2 126534157.7 722448552.7 625636768.9 619095233.2 620362141.3 205241860.4 167190365 287816149.9 169867257.9 26119666.85 23137819.13 23978843.73 D-Ala-D-Ala 15746684.1 8744918.631 11037266.92 8970405.65 9302556.999 9578257.078 4815158.058 10227883.87 8260463.783 11672651.81 8521144.909 9087881.463 73898269.73 72930582.9 71189578.29 PLH 5338849.272 5069363.424 4642071.616 6409019.937 5258999.66 4908659.032 5364647.386 5169575.909 5768278.939 5159982.512 6459682.897 4981039.555 51892851.29 48264784.63 49354170.94 YLK 5421638.342 4985528.644 4882403.112 5005733.46 9196450.187 9440771.731 10077002.69 9094514.886 8958555.135 8750378.806 7943475.261 7448295.038 63386733.66 52046301.24 53690539.06 Indole 2569798471 1596953758 1265832675 939324628.9 1331487314 2658214838 3699212228 4440448179 3548583928 3799491382 1800191205 2404871929 759339916.9 1211546460 827421749.3 MNK 8383383.625 7058672.79 8281686.428 10621788.64 4912355.179 4335138.249 4741251.966 4767814.454 5054933.409 5563288.151 5838693.836 6139817.424 9647161.664 8377068.487 8356769.324 5-[4-(4-methoxyphenoxy)phenyl]-1H-pyrazole 167185540 142307278.3 159090027.4 161037769.7 3821412.596 3630537.064 3944128.7 3706155.722 82896305.41 114082717.3 107745306.3 99999620.37 7181182.031 6256818.287 5158672.327 2-Aminobenzenesulfonic acid 13348642.15 8089128.466 8606425.382 7670693.929 7853080.246 7121762.378 5068392.97 6277852.325 4236001.407 3811986.174 4274966.672 3402837.84 17116503.39 10691716.29 10092461.25 TNK 1401443.721 1325619.259 1468937.109 1482023.084 1738253.835 1795294.432 1820396.722 1704098.325 1454713.16 1376928.937 1546325.73 1412398.521 20844971.75 22591428.18 21745892.1 RQH 4031067.28 4195685.06 4103374.568 3190163.397 4374018.592 4029618.907 4184214.979 3755050.929 4267215.887 3875042.479 3672659.802 3580112.971 33051576.63 25444996.18 35293437.93 2-Hydroxypropazine 2723834764 4903189258 5749061194 5507537231 5418010862 4316491672 4351391985 4052121398 3206867917 3866183420 4556725184 4249692164 1215091418 1654660246 1921116978 PQH 16533957.43 15537497.06 6589478.907 15807358.07 2009319.535 1969566.545 2143779.445 2023448.453 2245944.935 2380679.891 2329836.66 2335194.047 39473518.35 32911806.75 37323390.51 DPK 21265848.32 3055043.511 10595942.64 20855444.28 13304363.15 55281815.03 54050975.37 20439168.08 31376183.9 30310129.24 26349096.42 12531034.75 15910530.02 13191201.9 13637147.88 N-α-L-Acetyl-arginine 22421145.28 34332626.93 13999570.22 27507181.17 2229044.095 2108693.284 2228525.36 2003182.3 1834184.473 2048153.866 2062437.671 2031783.777 54695472.12 54311032.81 61780538.57 (1R,2R)-trans-N-Boc-1,2-cyclohexanediamine 219951470.2 149163750.2 325170695.6 189390126.6 218689660.1 173506643 197511552.5 154029050.3 158629157.9 203394996.9 176199573.8 185856483.4 22897221.24 29749688.52 28609225.69 QPK 13171545.68 11241100.36 11782118.09 12917351.48 9976928.966 9498518.982 9797595.527 9366588.902 9024252.758 9470091.743 9500816.356 9393505.761 18984927.46 20937892.05 21129578.17 ANK 10452022.65 8769167.128 8210905.928 8813864.972 11447536.73 11179255.4 11197874.88 9693521.028 13117865.25 11649856.03 11225182.81 10878803.08 38252661.38 35281831.39 31209273.97 Taurodeoxycholic Acid (sodium salt) 112154980.9 131403738.5 134592742.2 163648885.1 3801438.657 3607645.444 3726171.247 3277618.149 67399996.12 88242334.82 99582529.69 135319482.6 9009970.109 8792561.737 8050887.888 Progesterone 3830634.677 5887396.43 4908935.559 6263537.519 14135863.2 15906317.13 14812616.75 7146574.389 4928011.927 4448626.593 241548277.1 5366012.534 4775295.487 5756861.531 5269168.013 Deoxycorticosterone 21-glucoside 7679331.045 6591185.899 6630410.931 6718930.705 10525030.97 10407052.3 9608302.131 9839449.909 8856222.549 8338808.18 8283689.951 8321184.95 69952365.27 102318821.9 105592691.8 Glu-Val-Phe 8713262.954 7068212.889 9420474.154 10740165.94 19259264.86 15678125.43 15588170.2 22383638.81 24467625.67 27693393.7 20277665.22 24533547.95 156607331.3 152638027 158787277.3 Vitexin 72130855.41 101607757.5 131396474.6 92500652.44 220218261.2 212649498.1 229516541.9 112348241.7 228687504.9 189671696.8 199566063.2 214715763.9 10676494.21 9004476.937 9098473.318 MAM2201 N-(5-chloropentyl) analog 25432744.13 4481552.147 7557113.949 16702282.9 3799830.901 3009505.069 3058421.568 3377829.77 2925933.376 2895608.036 3068879.019 2989557.843 29820075 33412815.72 39523759.61 2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-4H-chromen-4-one 2144291.355 1884692.602 2185014.23 1988013.757 2432429.855 2564169.798 2272671.59 2400022.772 1941179.642 1908325.608 2099078.734 1831144.074 26081486.54 25081781.27 26754752.9 Stanozolol 3760527.027 3783023.291 1268937.968 3522855.441 38584971.99 38148011.91 41063141.78 36144433.46 21976747.58 14874784.18 15804865.82 15566192.32 47092176.79 45455260.57 44608558.68 1,2-dihydroxyheptadec-16-yn-4-yl acetate 312739409.4 118133807.8 209671927.7 61235465.8 173726018.7 241704390.3 611220295.1 239254221.9 35701179.93 158385485.7 204570017.5 216348757.7 87998469.52 82527466.81 84598794.67 2-Aminoacetophenone 195903192.1 108111932 70568703.09 85144858.65 92164937.11 492154711.2 342145761.9 412523167.8 561606695.8 353391538.8 332374598.2 266903697.3 85898065.42 152394652.5 114633489.5 5-(2,5-dihydroxyhexyl)oxolan-2-one 254610553.4 102075535.8 318416826.4 218539639.9 126298309.7 17675993.43 15664828.6 8023049.207 6038913.686 7491914.048 4363729.507 3868668.761 64590562.43 73992678.4 76683097.7 SKK 1288661.434 1203761.976 1280653.953 1192263.924 2012483.322 1414959.354 1557118.959 1465045.53 1303148.488 1894012.12 1412584.264 1957277.016 23801627.9 26606420.42 28585806.11 indoline-2-carboxylic acid 1487343874 909526830 744147107.2 623365392.2 893934885.5 2715951029 2499216009 3311853141 3922778670 2590191813 2442601788 2190823991 667041146.8 1008250044 866735499.4 N(6)-OH-Me-Adenosine 7180037.376 6346214.493 7017047.367 5621515.436 23923728.99 9183558.808 13930976.43 33966560.92 6709092.548 8410495.719 12095542.85 8274478.221 6991913.71 6004610.041 6230993.5 LMK 167156401.4 134814330.9 129714243.6 148197645.8 60254947.67 56090572.68 58207879.9 90560056.05 203940477.3 169703839.7 151316568.7 248266594.5 6071852.564 8076545.76 7763195.965 TLK 1401988.46 1364087.819 1414908.927 1350442.86 1510909.678 1563402.141 1695247.36 1515244.215 1415863.233 1450362.816 1482009.247 1406769.276 37002823.19 35659033.73 29548657.44 1,5-dimethyl-N-(4-morpholinobenzyl)-1H-pyrazole-3-carboxamide 117778917 82600216.61 78518166.61 99098846.79 144708109.1 146535301.1 148907549.5 143860631.7 124659973.1 110961494.5 101968310.2 98595788.24 16543585.11 14292765.31 14704624.72 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol 3483263.48 3127617.213 3209094.66 2756203.62 6849111.352 6164267.827 5499015.427 6164825.049 5024198.551 3479839.166 4244668.961 2756400.661 22019530.41 23379176.97 23517040.55 RLK 1244489.06 1234585.375 1289336.347 1162350.126 1420306.269 1489621.274 1629272.09 1362274.901 1275030.36 1291451.519 1463830.176 1345989.868 22281812.05 21637942.57 22348543.65 Monolaurin 73203347.54 84988307.87 74551507.14 64598940.91 127446165.8 141052693.2 182881900 152157287.8 108591514 96120781.15 115929078.9 109752258.6 37326157.73 45302887.59 45495853.03 Urocanic acid 112944410.7 113645457 749614244.2 123661408.9 1459770531 122221664.5 133203102.8 122869886.6 105008576.3 167867434.5 134372399 1292494392 97656121.77 104114546.6 105542796.6 KPH 9309549.863 1629827.701 1559014.333 1017498.517 1182020.236 1198547.472 1260862.628 1191180.047 1055156.503 1115250.543 1188923.348 1208082.102 43984945.4 43197842.67 43327644.49 MMK 1639216.239 1741813.067 1142638.764 1087410.781 1263236.778 1280899.599 1347496.426 1273025.958 1127656.245 1191879.343 1270614.202 1291089.353 34008567.09 36342851.96 35037771.82 RPH 1867050.556 1650228.638 2284611.74 1461782.574 49014239.4 47876495.64 43809975.6 40921558.54 58641379.71 36715651.83 31089197.35 47443612.88 33230709.63 42343359.77 33716307.5 THJ2201 N-pentanoic acid metabolite 4645042.814 4466646.6 4271333.5 4430361.28 7556931.39 7450779.748 5916081.179 5581055.967 5453493.81 3660795.552 4326183.494 3732160.917 86266047.87 83605657.12 82689024.78 1-{2-[(4-fluorophenyl)sulfonyl]ethyl}-4-(2-pyridinyl)piperazine 5229762.398 4973157.034 4758668.969 4477170.982 108686493.4 103620778.7 96887907.24 125550280 80807236.09 68640798.78 47967875.75 47727466.86 7951765.854 7157030.533 7115429.804 Sanguinarine 6681310.509 6171303.475 5435987.596 6525729.976 5871186.814 5480063.899 5989132.731 5210776.498 5600745.547 5760643.325 6041869.457 5560870.06 9269910.834 8627800.721 9887449.434 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 766673.0112 6991357.94 3320694.08 6510544.995 8846219.628 8414213.095 9037206.112 7962758.345 9539273.514 6773683.705 6093068.953 7978347.269 66873793.96 65937350.69 64956824.66 2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one 682094598.8 1094317263 897701990.7 1266893017 1007992053 592040472.8 932282958.4 527520991.7 551607466 548915184.4 815034609.9 802083885.4 368517097.6 317192465.4 374122167.5 YNK 2346632.647 2313762.863 2212940.079 2131538.162 2264820.066 2151694.69 2337549.688 2196511.273 2007452.873 1954668.876 2068702.212 1855405.141 24041681.32 33465879.21 33028671.21 N1-[2-oxo-6-(1H-pyrrol-1-yl)-2H-chromen-3-yl]acetamide 2066081.312 4263622.653 3693079.526 3638545.51 16925741.62 7606765.087 32923539.2 11826388.63 5250399.312 6805191.604 5615252.543 5752122.521 57241810.43 57881827.01 55475527.91 EQH 2931441.158 2849481.215 3115965.358 2874581.079 3330564.47 3086797.196 3359355.536 3024670.25 2876688.562 3033537.705 3106190.066 3060022.939 59700972.09 58486101.84 63278351.55 WNH 119221663.1 73036952.18 35222706.72 44312665.24 6358114.208 5934553.481 6485841.98 5642932.705 14057704.66 6238402.785 13878811.78 20018299.48 2938626.546 2635406.892 2620830.699 (2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid 16766931.62 17085333.35 42469095.77 7075161.827 190618220.3 165220870.4 165427155.5 147796842 37465464.07 22545096.56 30325318.72 27667461.51 8695386.962 8078968.867 9132190.817 Skatole 212348897.7 177884022.3 164125487.7 187771392.7 52209162.73 28718430.84 52436591.1 66353562.16 56946230.34 61460687.86 67065657.62 58175603.97 51081478.76 53896651.86 55328068.38 HLK 1245332.233 2547963.349 1432212.339 3074364.289 1304708.141 2036519.897 2111750.041 3454233.34 1183014.112 1220479.537 2325514.166 1248852.622 33610423.31 29452076.34 30541375.46 KNK 1876759.031 1856306.597 1975396.101 1965506.181 2127396.64 2100530.527 2443966.543 2080061.376 1945171.775 2127989.7 2181161.227 1995599.052 26635729.76 26554080.37 26401964.1 ADP-ribose 65414724.47 46109574.74 103119797.4 68028038.5 14212500.78 2797971.658 3636141.642 534591.7652 4879687.356 4740216.927 6981837.645 8502153.163 270099.2326 227535.6868 229419.6494 NKK 1553159.253 1438968.809 1469196.754 1421799.415 1755841.69 1768958.907 1808685.021 1757661.484 1588697.545 1544868.55 1701054.946 1611396.341 37658337.84 48662799.61 48797253.66 IRH 71036545.52 55238309.98 79352976.9 74442276.87 48566439.55 29658491.56 46071240.62 56348178.9 106125186.2 83880537.68 71501663.79 97069755.89 16942741.73 22207168.81 16051462.72 THJ2201 N-(5-hydroxypentyl) metabolite 11778654.19 9882200.844 9253081.885 9932571.998 41419177.51 47290298.05 43877035.18 27639140.42 17377298.49 13383366.31 9671116.804 27968904.15 11771174.87 10439677.42 10642251.75 Obscurolide A1 44119192.22 34363683.66 31893180.83 45817047.71 118021467.8 119692511.9 124397260.5 110237256.3 89989229.65 86847078.38 82339072.99 80313332.02 31192760.57 30220971.33 31254652.58 EKK 1317685.885 1323367.516 1407899.465 1310727.021 1583140.332 1555549.423 1681631.233 1578698.559 1466000.421 2082200.772 1672272.589 1739175.133 25286853.77 26609759.74 27861815.74 2-({[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]imino}methyl)phenol 1682992.804 17699337.02 17542543.96 14610170.49 78521430.37 42781540.74 38032520.02 37284856.43 13533860 18125869.63 20702724.68 17093782.3 55843931.66 56666824.14 53005192.84 3-Hydroxylidocaine 6790280.691 6096983.157 6255815.452 5372948.767 10823632.91 11595147.02 10367127.27 10296911.31 8855884.488 6783605.326 7648688.604 5373332.879 36543690.17 41264227.58 37972369.88 Choline Glycerophosphate 6663531.133 7208926.504 6944048.136 5866430.698 163908782.5 140607509.4 146955312.7 144222972.7 183850207.7 103741463.3 89939400.91 117786532.2 6476922.87 5614152.223 5782758.083 DL-5-Methoxytryptophan 8168808.184 29716988.4 46933996.85 23089427.17 6228339.788 24550801.7 37630798.37 42398234.22 63218713.37 40690903.2 29387636.45 28763103.75 6582272.65 5652812.962 5711821.826 TLH 13751187.91 12259688.63 10883054.45 12103623.54 14975819.93 13173064.42 14449903.57 12087831.31 13307736.39 12397222.11 11214192.43 11521871.47 35402690.79 42827616.6 44424565.22 VLH 40588924.59 18136713.06 16577578.74 14906243.42 14112273.42 17429359.01 14991625.92 21976392.3 31764402.21 35656675.87 39148693.18 41487190.13 47356193.61 41843853.39 47484797.75 LLK 9095510.061 8401219.009 7509419.048 9477609.362 7204853.992 6949514.498 7100257.425 6934395.198 7490081.803 7842172.468 8225015.791 7570213.884 33461517.48 30173913.91 30089882.38 APK 6096143.898 5902766.059 6304269.323 5988403.47 7220637.853 6963993.421 7706332.559 7085475.651 6219731.714 6604259.672 6975656.911 6569580.823 134456657.4 131494916.9 127146974 4-(anilinomethylidene)-3-methyl-4,5-dihydroisoxazol-5-one 78595890.12 83018272.68 75068389.64 90930499.03 186211441.4 168386965.5 196958931.3 235697197.5 136780451.5 179489249.5 162390699.8 172002543.7 27304223.05 30073398.17 27947912.03 EPK 125068615.5 69413682.21 68096732.83 86447865.8 3828663.557 3637425.847 3817063.574 3509365.611 49575982.74 71110325.61 63817975.69 76098354.08 7413840.149 6672867.548 6634081.049 Aflatoxin G1 112530298.7 118336693.1 116126605.2 123086098.2 19217599.99 17983181.56 16850100.41 16797519.63 52776559.99 58630008.28 63822295.6 77129709.58 25613048.16 29138510.94 23971619.2 (4-nitrophenyl)(2,3,4,5,6-pentamethylphenyl)methanone 21564508.13 18519773.5 21323761.85 20621302.07 76982663.84 80660156.46 66638940.47 87426489.88 70247730.37 69426026.29 59357032.26 51529173.72 16578431.85 14310391.62 14948312.63 Lidocaine N-oxide 9127451.595 12360890.93 6740903.241 9255285.31 10591464.43 8842569.196 8258863.461 9768299.92 6802266.177 5758573.74 5816051.319 5363734.681 54220291.64 61113190.9 54461277.37 5-oxo-1-[4-(trifluoromethyl)benzyl]pyrrolidine-3-carboxylic acid 908921.1787 3470535.517 4667232.999 3259530.386 26695483.16 31738717.33 29676084.94 23338379.23 34952237.09 44057774.62 45295260.44 45777645.39 2307934.526 1872716.316 1827315.124 1-(2-chlorophenyl)-4-(2,4-dinitrophenyl)piperazine 26167794.93 17523273.76 4203131.778 19288317.89 153489919.2 94800824.04 151567370.5 233955452.3 121930189.9 61635744.96 54087114.18 40483080.59 8550370.526 6866077.59 7008140.002 EMK 12787177.12 8837524.22 9921858.688 8987867.683 4670478.064 6394479.041 3566863.726 6167592.892 10786030.46 15404422.73 11031022.49 7475457.301 32065787.95 41572087.97 28458562.86 mesityl(piperidin-4-yl)methanone hydrochloride 100924061.4 53403917.84 20521573.97 102879543.1 111308948 111189075 116627061.6 127364941.2 141075023.8 141829737.5 151655917.4 154159889.9 21618843.55 39659141.28 33484378.88 NNK 4935760.993 4620240.952 4326094.038 4620574.852 2836364.213 2918701.101 2802594.36 2799677.361 3394250.422 3343640.109 3482241.15 3441888.125 31112972.81 26046060.57 28486634.65 L-Argininosuccinate 6829342.645 6169939.5 121561181.4 5968430.675 10895213.23 11184665.71 11938420.88 10774448.49 9539856.948 10366743.8 9410789.487 8824139.855 11202080.06 9946076.203 9475884.754 1-[1,1'-biphenyl]-4-yl-3-piperidinopropan-1-ol 83477073.72 117081669.7 115663984.8 99282899.93 6419397.565 6249622.106 7503073.472 6618603.621 61846497.71 56576820.97 66096548.47 83560101.04 11948722.85 10298346.7 10773832.31 3-hydroxy-2-(3-nitro-4-piperidinobenzyl)propanenitrile 1237953.103 1837203.866 1963144.8 1882546.231 1346377.851 1351048.364 1421292.382 1309194.937 1204295.979 1259779.272 1359241.547 1361796.162 21569030.88 22282607.09 21980973.99 trans-Cinnamaldehyde 430622602.1 233578485.6 113291257.6 162114512.8 233711358.3 231716633.5 538598074.1 444424404.2 221772674.4 348073521.3 280210561.3 651525757.1 81880189.92 51644745.08 84909370.02 4-(cyclohexylmethyl)-6-(2-thienyl)-2,3-dihydropyridazin-3-one hydrate 22145084.26 43462007.45 17860304.33 25268933.16 89668633.65 81115992.4 64856797.88 114973858.2 63191149.56 105523192.2 93827658.4 77089928.94 9096448.994 8940884.136 9214807.005 6,7,8-trimethoxy-2H-chromen-2-one 81215561.95 65609448.41 82004379.84 77607938.06 4662992.688 4115076.622 4500575.069 4525789.184 75300761.2 80675653.56 78780949.54 80818571.89 9157449.463 7951829.148 7932560.418 Pyridostigmine 416672954.4 668330930.6 813533724.5 766147140.4 827159116 694986437.5 690436259 655555696.8 516586703 559430363.2 683230407.6 599726392.2 200525833.3 265345144.1 280490883.3 Inositol 51936555.17 75211568.32 130694369.5 43478887.6 1736342.494 1642593.686 1735938.418 1560404.551 1428761.526 1588262.38 1606562.282 1582684.038 832852.2327 712862.0138 724432.4207 Methyl cinnamate 291578069.2 246998928 271212797.6 351660717.4 410496107.3 357127068 430564267.1 400056598.3 373140355.2 436279427.9 328088721.4 366581091.1 52430406.73 54242534.11 53189186.83 2-(1H-benzimidazol-2-yl)-N-[4-(benzyloxy)phenyl]benzamide 12352044.51 10363270.95 9703526.186 10416094.19 106931250.8 96880221.77 97323306.41 136364394.2 106098650.3 116317820.7 96015869.79 99894612.88 12344201.1 10947885.74 11160321.48 1-(2,4-dihydroxyphenyl)-2-(3,5-dimethoxyphenyl)propan-1-one 1470908.741 1409938.288 1513255.787 1516478.404 2560253.851 3576592.095 2562138.459 2603514.38 2033985.772 2073671.159 2189288.717 1917578.334 4911980.588 5997850.097 5407638.891 D-Xylonic Acid 1710678.287 1561762.116 1655081.902 1770695.584 2870975.694 2206049.899 2149506.198 2029285.24 2038665.227 1720849.771 2144503.491 1983972.256 15135128.77 15439510.01 15590900.23 WLH 6398196.102 6090096.214 5821850.962 5901679.729 4309381.24 4089693.666 4224056.71 3715568.614 3976125.948 4141719.56 4170378.45 4062586.868 17644704.77 15876220.55 18426999.53 QNK 86023838.33 85476050.11 73542062.54 67346160.81 158455170.4 167152434.3 156764132.7 163876029.9 144186286.9 147615421.5 112686895.3 113627417.2 44750900.3 47626731.73 39386595.53 2-(3,4-dimethoxyphenyl)-N-(4-morpholinophenyl)acetamide 9679149.803 13108030.62 10346929.02 9814710.279 18677412.53 17649348.84 25193044.29 18091102.12 12512271.09 13292140.8 16889322.2 14964094.54 33059595.89 40911883.95 33626298.34 N-[2-chloro-6-(trifluoromethoxy)phenyl]-2,2-dimethylpropanamide 22612774.24 16032028.7 20416406.49 12742598.6 122796168.7 126873468.3 112920695.5 15712315.46 6589741.177 7144251.193 17554316.31 3308449.038 14058162.62 14989601.43 13342664.68 2-[(3S)-1-(3-Methoxybenzyl)-3-pyrrolidinyl]-1,3-benzothiazole 92039578.57 98757476.76 91460031.28 75493349.68 20454078.37 24635477.93 23999915.97 26962941.01 41961205.08 66687885.47 53230291.02 73025739.43 6225424.715 5405818.936 5392719.652 Phenyl[(3S)-3-(5-propyl-1,3,4-oxadiazol-2-yl)-1-pyrrolidinyl]methanone 2422371.874 2341057.863 2472013.158 2375302.256 2602269.165 2528025.756 2775877.446 2499322.813 2377043.696 2485977.016 2538563.461 2463371.357 32606151.34 32089971.36 32713884.11 ω-Hydroxynorfentanyl 85613334.23 80124519.44 108124782.8 101370329.2 9588647.753 10097061.74 9862985.822 8853234.136 47433830.53 37346574.61 39735771.11 62196767.32 9673997.521 8158978.581 8466585.199 SMK 4719594.621 4446659.563 4689415.065 4634468.909 3271869.793 3099925.966 3414534.162 3208514.804 3162068.958 3224024.26 3505681.445 3488321.52 44381674.92 40500216.28 39877696.89 UR-144 N-(5-hydroxypentyl) β-D-glucuronide 7741521.835 8375148.374 8067419.389 6815470.721 8621605.346 8208185.335 8466633.597 8476976.108 7233748.758 7476439.132 7158999.804 7085476.31 44146891.41 32156200.69 30844337.03 1-(piperidinomethyl)-2-naphthol 13101398.93 16381762.6 22600850.42 20185043.73 29152356.3 29199011.59 34054559.44 30245488.52 21254227.91 20324910.37 25031263.9 24112923.81 26187308.7 33437115.86 27249816.92 HKK 954429.723 938938.6626 970036.0168 894195.5488 1490518.65 1045098.331 1153259.171 1085066.227 1021885.249 1402774.55 1536942.9 1449630.843 11314896.54 11993198.98 12148016.24 3,3-dimethyl-5-oxo-5-[(3-phenyl-1H-pyrazol-5-yl)amino]pentanoic acid 1482463.429 2055046.543 2195920.664 2105765.286 1506021.84 1511246.151 1589819.208 1478551.905 1347092.903 1409155.013 1520410.823 1523268.347 19987740.1 20180141.16 21136322.5 diethyl 2-{[(6-methyl-2-pyridyl)amino]methylidene}malonate 13706106.62 27243218.31 69463041.5 18579900.49 5024914.323 4690167.84 5125859.523 4459695.507 4793454.443 3805093.39 4031118.53 3915102.978 2167461.145 1977016.157 2071282.347 YPH 9601432.616 8465120.731 10135097.32 8146577.656 9575949.271 9451357.908 9530477.963 9394602.454 6386805.863 6811423.545 6742295.081 6149572.746 57875233.15 57468187.06 62610305.09 Morphine D3 105513910.1 128232494.2 147811764.6 112809211.7 111160152.2 86101675.78 113299360.1 98670807.66 102121788 111324786.7 117873601.9 105758429.4 33108109.31 38274696.67 40288209.05 1-(3-phenylpropanoyl)-4-piperidinecarboxylic acid 1709164.506 1764414.978 2893570.008 2774772.046 2049788.52 1963687.024 2141444.066 1981400.505 1861598.146 1894661.179 2106326.746 1869255.738 22522534.29 19726883.31 21728838.49 SPB 17:1;2O 47084604.37 50467626.92 24803808.11 34519948.28 158901920.5 160623133.5 141943036.4 50205650.81 11509129.96 9937397.931 11088653.18 6475719.775 16943894 18797389.78 21495453.43 ethyl 5-methoxy-2-methyl-1-phenyl-1H-indole-3-carboxylate 3879697.064 3560117.637 6589535.278 4634462.626 19085886.03 11642728.62 17112287.7 26474408.77 13574043.48 19611238.03 18083836.54 16877508.56 28471999.88 25498727.69 29196162.49 KMH 50597879.16 55129342.22 63426873.23 53768180.53 9822864.855 9350781.062 9572963.115 9177446.804 35951886.19 63051155.38 15796541.98 25536450.35 9702417.684 8044141.231 8316084.038 Angiotensin IV 4969191.714 4708318.163 4433081.117 4147853.543 5475826.943 5239214.756 5395138.665 5270348.647 4386390.411 4382359.309 4579340.961 4082107.86 53128205.86 41080132.77 39487863.36 Kanosamine 1952589.648 4260978.209 3291183.708 5054480.676 1128696.391 1144478.043 1237829.392 1137442.98 1007555.794 1320088.189 1135288.087 1153582.542 15027764.36 9773207.758 15382008.11 3-[4-(tert-butyl)anilino]-2-(3-thienylcarbonyl)acrylonitrile 85873465.12 61821923.61 56831315.24 63191185.55 36680284.42 43713230.94 47018664.5 60303826.77 29742075.11 42574842.32 40555456.93 36248929.22 10038963.06 8919761.925 9366705.452 Virginiamycin 1973771.497 1886955.406 2059708.264 1990058.848 2367467.346 2238480.225 2550431.747 2282674.017 2035834.953 2141937.623 2304325.112 2122817.745 31325107.66 29010530.36 28620234.94 LQH 7122008.472 6294924.527 6960335.745 5576082.472 7335777.145 7192005.121 7789093.346 6527417.949 6654869.81 6039169.646 6470451.191 6518462.828 42675704.14 44945063.61 36888595.88 Dihydrothymine 27409405.6 60574801.64 27828511.81 24356532.44 58982758.79 55052568.92 51474924.59 42574957.85 50739596.36 47155558.91 49501406.23 45820296.33 12115445.62 17782168.97 19756410.65 DNK 254728124.7 157972566.2 104765222.8 99524465.36 278372611 272158878.7 274314660 241151389.5 512399358.5 489031116.5 453948328.5 467329698.1 59989704.27 57261473.13 47639129.09 Enalaprilat 6480785.443 6519554.866 6065967.768 6071188.984 8249243.526 7846390.415 8049224.645 7425401.526 6089824.338 5191572.231 5681885.792 5321708.039 60462552.51 30031102.48 52478095.16 N-Desmethyltramadol 189323427.2 72564462.35 43103520.33 102830552.6 121082995.3 64592373.45 293480520.1 38808651.62 48633541.96 81878569.24 118893663.4 136141056.9 12061933.96 11834056.79 11785605.55 Prostaglandin E2-1-glyceryl ester 3578410.928 3117780.871 3418536.566 2841562.135 5307158.755 4841360.071 4441802.093 4606477.325 3290349.831 2916100.928 3067791.621 2616139.153 7608066.554 8701680.009 6103412.006 Physostigmine 3699824.252 3721957.379 3463008.436 3465989.182 4709421.647 4479436.297 4595232.601 4239097.388 3476627.944 2963823.6 3243739.363 3038117.005 11363552.75 15971977.58 12883029.53 QLH 1596436.667 1553279.413 1611149.133 1537741.971 1738611.63 1780237.551 1930368.988 1811760.778 1612235.796 1651520.284 1727423.437 1606582.19 32281609.36 34208755.17 35884634.67 (2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide 92960246.84 86765018.58 90455034.22 76655247.57 29860833.94 28349892.69 46000225.35 5925448.532 5267088.069 5168180.205 5691908.459 21488583.36 58508083.37 67286555.24 61105684.83 HRH 11556595.17 9695895.027 9078636.637 9745316.552 39706418.62 30687734.01 35157135.76 34632505.55 74446421.86 66100680.62 43065917.69 78910677.38 46476705.52 50134822.28 46622628.32 N1-(1-benzyl-4-piperidyl)-4-chlorobenzene-1-sulfonamide 3886875.956 1213146.55 1328167.229 12566930.43 1400018.473 1422548.125 1553603.737 1419390.923 1250133.253 1316766.999 1465686.482 1386116.535 12376800.56 12769058.75 10700510.66 Phenylpropiolic acid 73738663.65 65992401.92 110595995.9 84025825.28 66217650.08 66197339.09 43261027.4 68026532.15 51089052.01 38268795.83 40236230.86 30134678.78 11396891.06 9247725.011 9442932.311 N1-{4-[2-cyano-2-(4-nitrophenyl)vinyl]phenyl}acetamide 6314804.911 20608005.88 20300553.55 21719928.88 71197993.45 75379257.52 75367658.27 74242637.28 47334847.48 54623521.26 51884850.92 45131914.6 19664957.72 16047349.15 19929365.31 N,N'-di[4-(2,6-dimethylmorpholino)phenyl]thiourea 32626125.75 41834263.73 42320620.28 48034942.02 5336895.155 4981365.336 5444107.719 4736583.714 5091064.673 5236411.381 5492045.281 5054817.948 2466634.172 2212116.645 2199881.632 N-butyl-N'-[5-(tert-butyl)-1,3,4-thiadiazol-2-yl]urea 55903153.27 40430486.9 34300293.96 47249526.93 8313042.967 7312337.555 8021108.011 6709927.173 7387093.655 6881669.285 6224972.253 6395764.173 8125575.825 7206450.622 7346286.542 6-Deoxy-D-glucose 17622562.53 52455952.77 17786714.37 14389475.35 63668626.86 62494472.35 73168595.84 89189261.04 37478936.12 47741728.14 78192995.91 60450735.73 11325342.91 9392427.692 9282590.556 13-HPODE 101312754.8 89111807.22 153568773.3 94861303.8 97201684.17 94167046.08 104040417.2 82753678.71 107809319.8 127552943.9 151584081.4 124375995.4 59801560.57 63090711.65 64840772.42 2-Benzyl-5-[(3S)-1-isopropyl-3-pyrrolidinyl]-1,3,4-oxadiazole 1507525.29 1000637.702 1095510.022 1012032.901 1154774.967 1113723.484 1281456.451 1170753.914 1031145.384 1086106.789 1208939.804 1143308.254 8925851.386 9976171.673 10980803.94 5,8-dihydroxy-10-methyl-5,8,9,10-tetrahydro-2H-oxecin-2-one 2684501.032 2140205.131 5814211.026 1769323.709 4181106.671 3596726.712 6777043.629 33663142.89 71306283.48 50675205.06 61175344.91 10880875.05 4075730.908 5943591.873 4512230.252 D-Homocysteine 1597722.203 1651028.208 2209431.683 2213964.807 45713961.07 20056851.61 43961505.3 93843167.81 37950577.8 27692360.47 39014135.03 19627643.52 881944.9056 730307.4451 708211.7651 2-[(3S)-1-Isopropyl-3-pyrrolidinyl]-1H-benzimidazole-5-carbonitrile 2768037.676 8320451.994 13062105.85 12499391.76 11000986.28 13945232.03 11838880.99 12036496.16 7742590.992 9827804.345 14438239.34 13436907.05 20122071.64 22976592.52 23744876.3 7-(1H-pyrrol-1-yl)-5H-chromeno[2,3-b]pyridin-5-one 24114580.52 31040170.72 12569323.04 41155879.27 106837627.1 106444066.6 107204864.7 69673060.45 91880808.04 72894264.88 77341196.93 76648705.59 14840117.26 16300172.41 15084982.52 Cafestol 51247057.19 38096609.03 154706613.9 38996904.17 39954754.02 35879910.21 47125601.43 33750794.55 24976511.38 34696830.6 27885408.36 50938148.97 10136709.14 11674022.47 12943385.94 Clofencet-potassium 803696.3892 774164.6288 880984.8448 825020.1327 928644.3979 943588.5118 1030518.836 1034605.711 864453.3924 903367.0671 972202.5578 919423.122 2219558.998 2344907.706 2470814.926 Bilirubin 8086945.75 7417348.125 6661465.879 7670197.272 8976135.643 8327130.477 8462757.398 7744974.94 8526598.54 7448930.857 7185212.724 7382350.353 22146829.24 22873368.02 25764610.5 Phenytoin 4117476.062 3964000.362 4346332.707 3493576.409 4610176.974 4314836.734 4542244.36 4437181.86 3558627.538 3439702.048 3798531.225 3415557.579 24704342.24 24194940.06 26852075.24 6-(7-methyloctyl)-1H,3H,4H,6H-furo[3,4-c]furan-1-one 2267065.298 2154895.423 2200925.912 1965415.218 2766138.65 2796131.155 2501970.851 2406902.007 1873735.148 1866910.461 1906004.674 1790762.588 5377978.295 5430261.595 5876569.818 3-(3,4-dimethylphenyl)-3,4-dihydro-1,2,3-benzotriazin-4-one 25688767 26511515.73 27811294.99 22761962.27 96604815.24 93944406.38 125319255.6 98996045.41 67685098.16 61460722.09 58717241.64 63661560.52 39185159.53 39574175.21 45177705.06 1-allyl-4,5-diphenyl-2-(2-thienyl)-1H-imidazole 21291952.04 13007811.77 14125217.67 73730857.07 27947437.64 11433912.56 11620140.74 10634559.7 11707800.47 12458634.2 14811331 10136642.94 12878220.43 11421499.43 11643125.3 HNK 1092171.006 1101168.719 1150002.975 1036739.642 1254228.632 1328643.918 1453203.235 1215059.354 1137242.977 1173258.855 1305639.96 1200534.178 9659442.44 9116890.087 9041025.615 Norbuprenorphine 20340240.91 27545859.51 15021892.41 20625114.35 23602747.81 19705389.38 18404619.37 21768351.39 15158637.8 12832801.79 12960888.78 11952915.27 46458041.7 54149897.63 49477118.9 Catharanthine 12408442.12 20321779.91 22284761.49 20099416.5 34291545.75 34270426.96 17097238.02 49922942.06 21287847.27 9921676.445 10231291.28 12387791.01 2315597.719 1892199.838 2996045.058 Limonin 69715714.13 56640356.59 33876747.33 56274371.73 48968220.47 54622560.86 54066782.77 38396288.16 35145381.52 43837847.29 37296776.24 71013631.76 8948769.14 10591276.52 9744388.785 N-[1-methyl-1-oxo-1-(2-thienyl)-lambda~6~-sulfanylidene]-N'-phenylurea 4901263.115 4507011.739 4413784.316 4106411.393 67505752.39 60462476.64 53714356.12 52269378.49 30178136.1 20271255.08 19858698.2 20630251.65 8547923.648 6936000.96 7082410.808 Dibutyl sebacate 10488087.58 20220478.48 14897139.76 13980778.88 2346388.683 2458251.556 2291882.058 2325627.792 78035488.37 86274216.64 73391014.4 57835243.59 5251993.948 6330030.589 7032709.301 GPK 6375809.014 24944359.8 36235038.57 13261280.73 1197014.779 1176153.251 1271483.897 1193656.347 1108445.116 1342879.674 1264407.811 1092772.158 718465.8435 584161.9725 575406.516 2-[(3S)-1-(2-Thienylmethyl)-3-pyrrolidinyl]-1,3-benzothiazole 45610007.47 31583454.63 3447997.921 50101037.72 5444869.663 4545796.009 4245724.035 5021696.502 42512791.63 30120250.33 25117009.3 18566112.78 8508478.121 6972560.55 7238767.314 2-[1,1'-biphenyl]-4-yl-6-phenyl-1,3-benzoxazole 3899809.594 3501633.363 3592854.291 3085804.27 10529148.43 6901421.885 8872773.044 6902045.742 5625017.408 3895975.784 4752267.76 3086024.874 11587434.94 10690363.89 11129601.22 ELK 1865948.558 1743329.313 1848767.536 1775726.182 2138965.079 2126092.858 2440940.843 2198071.923 1902291.051 1976069.077 2145084.741 1890491.78 23522108.44 23893225.01 23122029.4 ENK 1585133.094 1542281.415 1599741.388 1526853.986 1726301.387 1767632.576 1916701.007 1798932.603 1600820.357 1639826.692 1715192.412 1595206.782 9376616.637 8644164.725 7771715.463 Tyramine 77368545.88 78644021.36 107105744.9 105247980.5 76610447.21 73644068.89 102747221.8 117578159.3 84033909.92 78400287.02 87959814.27 93574211.96 27601962.5 27192159.48 27341267.67 1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]piperidine 3270905.724 3160414.947 3182344.914 3509767.485 12322732.98 10807415.95 13900391.13 8441413.222 6337670.852 6942020.523 8689272.973 5618286.851 23412491.44 26679767.48 23477348.55 EMH 1159491.79 1105154.039 1193193.857 1628533.859 2274033.651 3054354.957 2188027.065 2386156.087 1736992.746 1962598.743 2059216.636 1637582.574 9750267.245 10033648.31 9271045.537 Methyl dihydrojasmonate 71976548.79 49060069.76 68236605.64 54980622.92 86319656.51 16763299.95 83923448.82 74011218.57 65213232.1 67563006.39 67705053.24 65654573.77 38623233.01 24445367.8 45477884.66 2-mercapto-5-methyl-6-propylpyrimidin-4-ol 78595890.12 81591952.83 75068389.64 90930499.03 186211441.4 168386965.5 196958931.3 235697197.5 136780451.5 179489249.5 162390699.8 172002543.7 27107418 30076377.8 27592374.89 Lenalidomide 22377130.58 27079223.77 40191595.08 31617033.41 44947328.2 46951944.67 48324104.04 45848629.46 116626960.9 122405587 134262342.4 122192490.2 9026154.915 9342892.929 9045851.903 8,8-dimethyl-2-phenyl-4H,8H-pyrano[2,3-h]chromen-4-one 1381805.233 1302706.035 3120405.648 2289995.585 3530091.906 3639977.187 2753389.531 3449752.454 2216962.14 2836995.619 2772897.483 2206860.417 9104843.716 9333294.088 8784100.816 Lysope 14:0 8783352.653 8879283.963 7216916.818 7028496.277 9602221.077 8886202.818 7391815.502 7411610.098 6862303.066 5899421.285 6524375.687 4901597.857 21315918.71 24099859.29 22722672.11 1,2-di(3,4-dimethoxyphenyl)diaz-1-ene 1810226.47 1755121.152 1807875.434 1770742.871 2122083.832 2134096.997 2326196.774 2084467.054 1872376.953 1916816.799 2036801.713 1928163.284 17042752.99 17305808.26 18457878.56 Gelsemine 4031459.276 6506291.409 10020450.36 4387917.623 27449799.8 25515854.64 38258995.78 57564699.93 62568600.15 43088467.35 51039190.85 22241488.66 6067720.906 5136775.247 5270538.671 Oleanolic acid 3256789.447 2588132.43 81876476.92 2368855.807 3246687.321 3252978.781 2815171.549 2688582.166 2052403.866 2016238.595 2082666.344 2023850.34 5611747.321 9342098.714 8272315.202 (5E)-7-methylidene-10-oxo-4-(propan-2-yl)undec-5-enoic acid 50466250.52 44339892.01 51723981.12 52877923.96 70704236.04 58655103.22 78458697.15 58713247.64 50552732.53 49389285.62 50972568.9 52075219.02 18402443.96 18809504.38 16747043.17 3-hydroxyquinuclidine-3-carbonitrile hydrochloride 9791741.853 157324410.3 143146283 129140122.5 151013267.2 128202217.9 857434286.6 388115244 108620486.6 126593172.6 117748874.7 145417045.9 44308128.03 43018177.14 47153032.21 3-hydroxy-1,5-diphenylpentan-1-one 64392670.32 63559955.34 129043932.1 108808353.3 101443364.4 90270857.54 108794507.4 169714645.7 81529070.58 121991757.2 179267450.1 153787849 30078630.39 46634096.28 59531463.01 DL-Panthenol 8295539.528 5210235.694 14631434.09 17988959.91 11541630.66 16982756.27 48515792.27 13203090.23 6801519.297 5077396.693 4949937.286 3399370.925 6409212.47 5974799.9 5770147.945 AKB48 N-(4-fluorobenzyl) analog 1392379.238 1483638.504 973274.8585 926232.8633 1075997.625 1091042.432 1147768.161 1084335.836 960513.0742 1015216.914 1082281.554 1099721.843 3894669.926 3809992.625 3898990.081 Tryptophanol 49307738.71 64449355.73 67806024.24 78098343.55 14442325.54 12703790.88 13935144.28 11657217.82 12833665.34 11955586.96 10814701.2 12829570.01 14116637.16 12519832.54 12762770.77 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol 10322435.84 9485461.554 9395364.236 16670241.65 155364706.7 125799353.4 127361318.5 74589842.23 12110063.03 43200928.22 68131153.55 99069323.07 12995556.6 14206022.63 23025860.36 7-Methylguanine 2879330.579 5044019.32 4631623.646 4511366.638 7666753.411 6601696.417 8542112.652 8151808.003 6305849.396 4938594.36 5811282.566 5992742.896 19050600.58 16826394.59 17564497.12 Nicotinuric Acid 14736783.57 9756386.448 10419376.32 11738005.81 7968583.004 7435239.457 9667607.975 8692189.317 8599273.92 8082258.193 8526227.295 8886732.122 19040295.43 24598764.72 25677925.17 N-Methyldioctylamine 45097829.39 12024676.89 19518501.09 19695624.28 1791038.79 1913906.855 1696331.396 1791386.841 5584852.485 3089152.836 2112151.721 8483160.201 4728119.487 7129829.604 5643061.725 Pleuromutilin 142585715.1 142751981.1 177417745.2 106313064.8 3313235.541 3389623.489 3566829.372 3223951.971 2918049.995 20076532.14 12084603.16 18470684.26 3986138.203 3338804.352 3126122.811 2-{[(4,5-dimethoxy-2-nitrophenethyl)imino]methyl}phenol 2578895.907 19924058.61 17787417.04 18906261.56 50482329.4 47569420.33 51517839.58 42311378.31 38336089.64 45491996.02 47303237.21 54564519.96 12089844.79 14530044.34 13925819.71 Lobeline 7762480.355 7354964.217 8064358.883 6482120.871 8553906.05 8184289.108 8427861.171 8232924.022 6852074.01 6845776.939 7153486.178 6376747.748 63010648.25 65917010.51 67248170.08 LNH 4535281.232 4306356.599 3943377.909 4965499.079 4467450.052 14753529.4 4557196.386 20681443.01 4261668.344 10002261.59 4597324.336 4231326.651 4942341.775 3812802.192 4540635.925 4-oxo-4-[(1-phenylethyl)amino]but-2-enoic acid 5769071.877 5466206.068 7397865.435 4844247.608 6357259.094 6294558.21 6263582.597 9245699.242 6407922.077 8070317.037 7862981.243 6006222.094 22921770.49 21423756.55 22496344.68 2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoic acid 1142386.751 1133295.6 1183554.608 1066986.788 5268090.614 3482488.703 4087623.134 8088256.568 9474495.548 14047713.33 19319756.43 17464053.64 12241268.95 13557555.5 15135677.91 KQH 1280867.109 1286389.983 1368559.94 1302144.992 1553529.499 1512084.264 1634643.096 1534586.566 1425037.44 1407208.707 1625545.951 1404887.996 6883055.419 7269965.81 7716502.67 3-(3,4,5-trimethoxyphenyl)propanoic acid 4937903.817 50651626.42 49060841.85 57294952.92 79031159.57 72894971.96 89976063.51 125343188.6 81738710.13 85547910.32 118613051.5 108531976.9 11212387.54 9448248.383 9290239.549 (12Z)-9,10,11-trihydroxyoctadec-12-enoic acid 17234090.3 15686064.59 69740298.38 14849637.1 28100063.54 47144343 29634346.71 23749390.93 25292147.56 20945460.09 21874283.1 34751661.22 25965181.46 30260779.31 34672934.35 6-benzyl-4-oxo-1,4-dihydropyridine-3-carboxamide 5844146.083 5374050.399 5543755.221 4896384.359 54547317.95 55877397.44 71207974.24 31930959.53 14549898.44 10835957.71 11140828.18 10848600.81 10192334.78 8270317.649 8444893.166 Diazepam-d8 2728290.639 2377092.105 2177013.888 2166494.438 2995643.872 3261035.693 2773572.159 2659436.81 2040562.955 1874433.604 1893385.286 1994625.018 1929754.279 2258205.909 1943711.359 9-Oxo-ODE 15737510.14 18470207.87 41042519.94 15969823.44 18877249.82 28043281.54 19921033.69 18137116.71 21244642.02 14013627.95 23405812.41 35588672.95 22912546.82 41824104.67 31276765.13 FNK 3763902.545 3227786.06 3291153.857 3638199.24 6131401.922 6091641.213 5152944.229 8261403.409 8525721.656 5907167.694 8564869.982 9501558.096 19627063.37 22073043.6 20357706.37 Benzamidine 6485389.588 5441192.3 5094796.058 3940471.285 10071842.14 26434502.09 11306259.5 6014745.894 7055760.986 5543166.395 5612029.06 8825987.842 6331002.432 5736962.17 5656651.887 2-(14,15-Epoxyeicosatrienoyl) glycerol 66931381.61 115063207.8 100687577.9 91012009.28 123666775.6 104956448.8 53700272.74 103827591.9 35412521.91 79276205.26 85931557.58 71465152.17 42509325.34 47166369.43 44791949.2 (1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one 72647987.36 37124678.9 96925992.78 42020943.31 48388087.48 48006096.16 53697426.75 37342686.86 31920565.34 83433726.8 38510319.09 53049066.11 8663912.44 10764117.23 16938820.46 Biopterin 1776915.777 3774453.419 1956634.682 5054480.676 1269051.59 1286795.715 1391755.454 1278885.831 1132846.965 1197365.69 1276462.973 1297032.374 15027764.36 9773207.758 15382008.11 Guanosine 3',5'-cyclic monophosphate 721056.7618 9736938.352 11939974.52 2063049.551 4448016.765 2161693.855 2496943.148 1974902.238 1675746.332 1654737.115 1781278.772 1627002.29 139100365.6 172743088.8 179524390.7 2,4-dihydroxyheptadec-16-en-1-yl acetate 10955411.67 12761959.42 14578937.61 12587140.55 83723971.69 92891596.34 89328873.95 77394073.63 48896888.31 64112044.38 62449822.7 72939489.66 11564921.38 11172309.52 14233219.07 CYM-5520 19509621.5 20003676.62 21329578.78 23363495.66 60079965.64 55271438.61 56490808.79 51405692.4 42771600.31 44227168.6 32711647.71 40594586.19 14333626.94 11864492.78 12032150.07 5-methoxy-2-phenyl-4H-chromen-4-one 6566130.325 52207370.71 1336466.393 1203488.594 1474448.901 1497343.328 1625670.794 1490429.061 1344760.277 1307661.024 1439865.711 1363973.776 2631183.235 4035255.218 3902511.942 DGDG 15:0_15:0 15236205.27 13042753.07 12258677.41 11734166.69 11908886.93 9828636.736 11051056.18 10250941.78 9298865.227 9934834.126 9325609.934 10593043.96 5865316.666 5604491.159 5600586.651 4'-propyl[1,1'-biphenyl]-4-carboxamide 13088119.08 20734181.83 54788929.05 23875385.05 15411322.19 25118229.71 28558371.42 179384075.3 59815699.4 4594255.457 31744187.43 32829309 6757879.229 4872669.461 5828797.78 IPH 51416905.54 72715490.36 86784979.13 75941187.42 10067255.43 9584514.147 9886298.393 9451389.634 42305594.56 37967537.66 42914958.68 55902036.54 8847353.352 8161406.207 7844764.038 (±)8-HEPE 15702802.96 12753626.86 62074238.72 22377561.99 17313120.45 16712944.89 17069925.81 13775715.93 8248008.236 11567631.1 8262553.972 11005250.66 3840729.457 5638264.505 5574498.794 Ethyl oleate 43113958.25 22348689.46 46755877.12 28597240.47 1870163.277 2847528.303 2948750.336 1423615.019 4720241.184 6804684.575 5170139.261 10488597.33 7690569.771 8246147.721 8155156.243 Cortisol 6084918.281 8176034.885 4519482.227 4779733.879 6831184.839 5421512.143 5056934.714 6114940.098 4632111.365 3850342.064 3604774.027 3541346.218 6173024.901 6039883.326 5518784.518 1-benzyl-3-(2-methylphenyl)-3,7-dihydro-1H-purine-2,6-dione 2782319.012 2424165.689 2287585.889 2209397.555 8817951.45 6357107.446 8095109.496 12824864.36 4718553.407 3969942.708 3650392.154 3953181.418 6346754.624 7716906.556 6140657.889 JWH 412 N-(5-hydroxypentyl) metabolite 27932376.95 24440604.62 29168632.35 28320118.17 23275137.78 25059454.59 21060798.43 30654987.17 30136038.7 29813191.3 33434987.92 26844866.4 12738511.4 10223244 11644660.35 Bz-RS-ISer(3-Ph)-Ome 5835039.58 4824026.307 4883495.605 4321671.293 6028011.464 6173910.442 5199700.842 4915233.005 4392743.203 3614108.299 3950813.77 3376405.273 16242711.93 22530866.01 18802942.06 N-(1,3-benzodioxol-5-yl)-7-chloroquinolin-4-amine 11469265.99 16134086.32 25385568.18 21209049.77 34900244.97 42237735.16 42183928.34 32493108.57 24304333.71 26552006.61 32916006.14 35043204.96 11662496.44 13191538.49 11763042.41 N-(2-hydroxyethyl)-N'-(4-methylphenyl)thiourea 6753443.493 5606935.996 7045699.401 6311734.304 9892886.154 9231651.264 9980948.659 7201720.713 6851193.592 5511452.675 8226878.741 9265541.666 2446934.244 3946131.981 2705936.315 4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole 110560511.9 15576868.09 100262289.7 113651582.3 278120965.9 207259239.7 227219713 183481395.1 180219055.7 176435763.8 196809742.2 173001228.8 20841285.55 22107004.98 19954933.18 Betulin 2385995.58 2150792.707 39543149.46 2124771.836 2647381.956 2749744.077 2585883.256 2773538.271 2175116.657 2037125.938 2378449.247 2111572.726 1683380.656 970610.7645 988264.659 3-Methoxy prostaglandin F1α 4965199.607 6226638.235 28405492.19 6131366.438 87760339.56 71087020.52 71812631.96 57468845.66 45248647.77 47392130.96 67645537.7 42046736.1 5706410.091 9423702.823 9436808.781 Aflatoxin B1 25296588.68 22739995.41 28644985.69 30898699.97 15158048.43 15842168.83 18952694.52 12904652.12 16185786.65 16592174.77 25327428.8 26544141.19 10534458.58 10552577.26 9430240.537 3-{[(3S)-3-(1,3-Benzothiazol-2-yl)-1-pyrrolidinyl]methyl}benzonitrile 760843.4893 846233.9131 1383820.178 1327006.271 949061.3416 918910.8843 993464.9908 917001.3197 848907.8734 894418.4552 958128.9574 885873.3035 4489718.974 4618054.781 4974170.969 Methylimidazoleacetic acid 37852673.52 53822265.2 44639447.08 88777563.21 71039752.16 70748816.33 73286891.09 61715818.14 59799572.02 59520949.69 58216596.27 52053867.81 16331145.64 22938757.5 26633346.73 Cinchophen 50356000.26 43726428.97 39098888.96 48836514.14 57213082.99 53102820.72 53188920.07 49172312.72 40478795.47 48920691.7 46937185.79 41033452.57 15300461 17044543.18 17908517.06 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzoic acid 31025275.8 24674894.26 27234820.06 16877010.04 2572022.124 2568837.648 2495274.641 2316699.876 2236770.689 2031293.708 2303995.163 2086043.2 1336815.275 936675.7278 976851.7687 3-phenyl-5-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,2,4-thiadiazole 27425233.72 19666174.72 25830565.34 23076488.76 33696767.57 42237735.16 44676346.98 33476418.74 23175560.82 30780181.67 34297654.69 35043204.96 10820012.13 13939633.2 11002366.39 N-Phenylacetylglutamine 2224599.283 2141221.172 2239071.613 2170636.076 2721430.029 2580667.589 3079380.828 2626431.303 2330688.939 2356756.282 2577389.886 2993249.406 4637506.883 4738801.35 4882002.322 Thymine 41209259.32 58093484.66 49076759.2 63977239.66 68762380.21 77905735.59 84850478.49 60880297.13 69691861.76 67522781.76 70955903.21 59903596.93 18182780.84 25953537.54 32451520.37 3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 6810394.655 7534385.467 51331994.25 8512654.494 8810669.316 4825397.601 5721615.679 5817796.79 11985636.52 10280984.02 10387503.04 9155429.595 3677019.649 2809816.685 2752322.149 3-hydroxy-6-methoxy-2-phenyl-4H-chromen-4-one 9854669.319 15486926.35 21214913.11 30782538.48 1483468.433 1535910.467 1585569.372 1434296.162 33817171.3 18955116.6 36665841.89 18434510.63 5705020.494 7144206.587 7086140.839 Linolelaidic Acid (C18:2N6T) 35750958.04 29271285.08 62930751.51 29757121.87 98493080.72 107312110.7 110129208.8 73701616.47 66685161 35806837.98 40677853.91 40350340.09 22265538.36 23589477.94 21999977.26 Mag (18:1) 100355032.8 63909860.78 102551221.4 62185608.7 2722292.06 2524186.377 2479108.059 2488301.069 4601476.605 6051351.379 3174516.852 10329085.55 16629181.64 22989369.35 19688636.18 Docosanamide 36971251.84 18780609.02 11439496.1 23183710.26 7911900.283 6815219.161 10344968.92 7112757.299 7645982.345 8273890.657 7967533.921 11404578.47 3977104.217 4845140.334 4729291.755 3-(1H-benzo[d]imidazol-2-yl)-6-ethyl-7-hydroxy-4H-chromen-4-one 22076083.72 21632618.66 21679722.69 33637051.54 4190812.937 3709766.112 3766942.245 3810697.206 2592917.117 2522352.951 2512090.657 2409347.572 5065592.604 4760868.781 4309117.174 1-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one 41233656.09 25538218.52 26356762.66 48718606.37 66329987.02 65262992.28 69431640.45 68992318.46 61150742.11 61608050.5 83823735.84 71146851.71 16869679.82 20770725.14 18798170.6 RMH 129450803.4 172441635.7 241913349.2 281856421.3 2823222.667 2867060.105 3112777.005 2853820.912 23612160.79 50470325.1 43945111.92 74302220.38 1376576.732 1282022.314 1308320.241 2-acetamido-3-(4-methoxyphenyl)propanoic acid 1173054.88 16862271.18 14294629.01 22362269.68 2519509.378 2382199.496 2600417.777 2941279.775 2325241.967 2312945.065 2301337.18 2124904.942 4857596.66 4226346.695 4263281.885 Indirubin 864814.3917 9309754.049 10862904.4 2482001.607 10144110.83 14288897.08 19938303.07 21078919.64 20195259.73 20296029.05 22882342.01 19865224.65 9656138.117 14853326.39 15454904.01 6-(Dimethylamino)purine 4268087.04 3057401.59 4145123.791 6724879.253 3465871.682 3573757.905 2703299.251 3386993.783 2176630.667 2785384.358 2722452.31 2254255.553 7392253.555 7098051.339 6053811.707 NPK 4942753.823 13818830.56 45952290.16 16417030.07 7027704.809 6788334.937 6976136.423 6418098 6415335.74 6049621.235 5740220.983 5427760.798 6964364.29 6293362.127 6046420.376 TQH 48883562.93 50328155.48 14593534.8 62717774.02 11469552.71 12377726.27 15393753.08 10261765.74 13651765.05 23191222.5 23825351.56 24958482.31 23047246.86 25790315.48 24637342.7 Ginsenoside Rg3 2470532.545 2226996.321 37153461.59 2200053.519 2741179.966 2847168.825 2677502.337 2871806.059 2252182.081 2109302.284 2462718.841 2186386.758 1743023.638 1004999.968 1023279.349 Safrole 6411584.224 11338092.74 10107523.14 11606775.71 14432430.02 14119090.75 13848412.11 15685029.84 8260618.803 15102993.47 10569634.46 24419983.64 5067784.151 5263639.968 4412955.028 N-(5-acetamidopentyl)acetamide 334063732.4 338976618.8 199442043.9 184870499.6 202436100.2 345519130.9 373909098.5 350021136.5 280951335.6 333335578.9 394018901 299356060.3 89319890.85 52186893.71 62381398.38 J147 1879578.719 1828818.128 1886911.427 2053232.661 3597812.817 3755157.16 3168209.249 3085954.206 2765589.068 2650906.273 2736290.705 2577422.492 8184724.295 7845882.453 8547118.295 Isopropyl myristate 11689377.59 7863659.898 6470289.328 6395864.867 37834475.79 31290752.3 37029163.4 28358188.66 11461628.74 5632821.693 7139898.671 1861777.608 7788203.716 7963141.864 7595616.708 1-(7-methoxy-2-oxo-2H-chromen-8-yl)-3-methyl-2-oxobutyl acetate 62746373.09 57956730.16 51051138.15 61285265.4 55138236.4 51465073.14 56245905.1 48936107.04 52598433.98 54100086.32 56741172.95 52223950.23 27307992.55 44383815.21 49629246.29 4,5-diphenyl-1,3-oxazole-2-thiol 1408024.052 1396818.951 1458764.602 1315091.46 8814009.758 9418328.782 8532155.639 40026203.3 11156065.39 2553502.374 5143286.012 5285487.005 1232654.718 947775.7014 1003666.32 (11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid 10074325.38 6802993.434 11805979.7 8378374.549 14427811.18 13153107.29 13698611.18 10682229.89 12226500.64 9168072.412 9588178.712 11994297.11 15360035.09 16135829.07 20851165.1 Epigallocatechin 1591446.215 1477574.374 1556194.485 1425625.283 1695988.622 1734118.813 1907505.792 1747161.896 1517382.924 1594191.077 1682124.956 1580226.459 9105362.806 8961074.474 8449667.669 10-Nitrolinoleate 1512641.237 1318584.66 1515579.816 1309348.692 1668158.272 1728454.185 1781228.868 1558297.177 1350957.177 1238478.441 1458267.375 1244527.874 16010878.78 15218561.83 17265672.4 Palmitoleic Acid 90762565.48 79256651.96 122229074.6 88213502.75 134328551.6 93809964.93 65644978.61 91749135.3 81571692.83 134075155.7 80754219.21 85934422.73 42499107.2 56417519.28 62289978.26 2-Naphthol 60961280.6 52639615.68 49413206.28 79342613.36 101768621.4 219901736.4 153219450.1 94246728.2 51453889.34 126802003.5 84390714.66 90061707.35 15326426.66 14318146.35 13019547.19 (3S,9aS)-3-benzyl-octahydro-1H-pyrido[1,2-a]pyrazin-1-one 69057027.18 55344376.42 96298309.15 57626068.16 76588458.28 69014102.71 79314463.03 67011740.15 62916300.98 73966470.46 70827548.02 63738616.05 19239930.34 24704422.26 24579524.21 WKK 5802168.103 2886987.922 1115338.31 1094631.918 1296972.305 1302173.7 1396836.323 1298316.516 1173509.393 1105642.664 1254799.664 1190276.115 8946773.21 9631767.761 8685830.946 Oleamide 63180892.95 53813322.35 69185474.77 53497891.25 100938190.3 74028562.7 73819088 68696485.69 59126902.38 70017093.94 110852554.5 93185177.51 33448648.36 25983724.17 42098686.32 Methanandamide 33435642.19 27770956.58 22226277.02 16758006.2 3442536.925 3085648.633 3343691.799 2948469.53 2690598.39 2608312.36 2909878.792 2840975.384 1590577.755 1152517.937 1243507.139 (4-benzoylpiperidino)[4-(tert-butyl)phenyl]methanone 39679867.32 39654821.76 56608374.71 34394748.01 56723131.5 47122367.61 62879060.68 57615931.2 51318592.56 53554279.05 55563068.24 53713687.1 13064450.1 9642005.362 11856276.55 Oleoyl ethylamide 67336338.12 75081662.86 87639608.97 72903169.43 107190179.4 86197243.17 104721905.4 91878400.52 82898656.09 80573587.58 81226678.36 85331065.67 36389651.15 33174248.78 33188566.89 1-Methylguanine 5838327.531 5325946.906 8355489.524 5699678.701 9261454.727 8617235.081 9162539.345 6115144.915 6861434.802 7396725.341 6796974.95 7573273.111 19502337.52 19745523.07 19010561.16 Benzamide 1091837.917 1102515.606 1245896.872 1268165.414 1309433.246 1254430.421 1367984.076 1265746.037 1189214.633 1210335.756 1345550.647 1194106.409 4908988.775 3651665.874 3653204.168 LPC 16:0-SN1 36775367.54 25507479.65 41740682.77 21427600.39 2565947.474 2254935.391 2298501.98 2259261.066 2167900.446 2004292.417 16411306.45 11367059.89 4643168.295 6635157.73 8659620.035 SPK 2048178.976 1618078.619 15940772.34 7954269.238 1846789.346 1732045.236 2063693.259 1752570.486 3867515.632 19084507.29 24513430.47 35291423.91 895391.6119 819986.851 814859.9046 Acetylcarnitine 31569938.19 39472791.39 40579232.43 47181532.48 23851961.81 18318642.33 26202424.75 19712115.67 21760987.57 27470987.34 27982674.53 28139679.71 54769667.32 61772135.99 58992757.37 Bisphenol M 70956672.33 46737319.72 83374042.22 38407861.73 40042666.73 65809192.98 83572625.65 75023557.29 30498312.12 77016546.09 82199029.23 74082844 22828658.77 22657018.86 25470127.46 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid 29272236.17 11819680.54 6305833.027 30456650.02 10291460.94 18194097.63 12543572.21 13087107.94 20512540.23 29197399.12 33773406.47 19309969.33 20330232.08 29834348.76 22928741.47 3-N-Methyl-L-histidine 5812044.068 5945020.365 6235834.766 6462305.971 21526323.1 22125577.13 22886841.7 24227134.29 18587042.04 15360580.13 13984619.23 8962323.494 10098015.17 8632009.877 8671558.016 1-(6-methyl-3-pyridyl)ethan-1-one O1-ethyloxime hydrochloride 20905514.85 25089638.94 30159445.3 29696730.4 39536364.75 32204835.2 40190102.11 35074152.9 30597875.15 32895907.85 33296549.07 33894301.81 19517327.38 29276428.92 26259728.98 N1-cyclooctyl-4-hydroxy-1-piperidinecarbothioamide 3518001.571 2977664.959 2423597.564 2723603.056 3490746.742 3780476.26 3151604.12 3091921.914 2374203.035 2309572.393 2511008.758 2338828.628 3103786.35 2965390.649 3060393.146 2-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,2,3,4-tetraazole 238573870.7 201291536.7 250524521 204633326 289223685 245785935.5 238500556.3 272547879.4 195652317 240600877.8 224761355.3 252520943.2 92825495.97 94668318.69 91540909.67 ALK 1708490.584 5940944.654 5361455.973 3663427.623 2183967.486 1926236.316 2065726.561 1876877.12 1789842.151 1937196.148 1985600.366 1816675.521 10401010.82 10759128.41 9832897.118 Taurochenodeoxycholic Acid (sodium salt) 10148359.38 22408809.83 22292830.67 27528662.33 12636983.52 10241717.11 14761553.36 13380332.38 23364220.51 31137926.91 25439219.07 31068661.47 1733649.105 2712452.143 2941564.885 Shikonin 47861846.26 70004087.21 104280288.2 53618208.68 7737984.536 12055274.6 6121390.179 5706351.178 45607220.7 93117307.26 74926746.56 85684713.3 2777421.022 4358385.484 3812182.985 Creatine 346415.3193 324329.3038 359151.2765 353741.5568 405074.2981 397483.4701 419823.2722 396061.2638 359679.4848 391147.8522 397416.0431 372279.3414 2413780.802 1818353.454 1265236.949 Desoxycortone 2472466.576 2081352.645 2524019.315 1962312.486 3664992.492 3540586.959 3363031.838 3181119.238 2420288.785 2101600.219 30268064.32 1916854.319 2102630.226 1604608.61 1409024.254 7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2H-chromen-2-one 3360829.55 3466191.341 37457026.14 2736884.079 4609674.531 5559665.641 5219830.906 5766471.32 3947133.983 4007831.183 5032563.55 4574307.236 2220170.901 1817279.33 2929133.703 17alpha-Ethinyl estradiol 4635797.007 6160609.279 34348066.71 6514965.799 15759830.16 12363975.27 14483300.19 14841420.31 9735515.674 8721613.495 8766571.515 10539882.98 2807434.294 4666516.554 4484833.63 Pyridoxamine 5-phosphate 7914955.917 1010930.185 1033831.39 1006491.478 3028048.308 1083300.939 1573839.421 8078280.077 13074897.28 10699841.11 11777112.09 14437236.12 555428.8656 457406.4869 446015.6806 5-Hydroxymethyluracil 4789425.123 6558360.591 3375612.909 9011546.316 10711576.08 9698403.946 9947089.435 7339091.872 8662122.487 7817267.266 7349369.699 7530546.495 1748277.578 3171757.753 3255978.112 5-Methyl-2'-deoxycytidine 1562750.842 1550314.42 1619067.236 1459605.952 2356650.384 1870572.41 2045937.094 1724412.608 1767122.207 1656235.046 1838185.577 2837026.585 7115033.933 6933494.595 7171027.041 (1E)-5-hydroxy-1,7-diphenylhept-1-en-3-one 13735421.79 19761523.13 22431038.17 19834884.36 18977251.94 17769100.92 19631699.77 14723354.38 15247206.71 23436450.39 21820232.34 29569766.53 3099329.227 3242261.814 2857803.658 6-Methylquinoline 129512934.3 177847466.7 881215806.5 169548706.8 204665500 171723425.2 189833530.7 167376491.6 131344657.3 151468327 175653111.9 168324082.2 60581937.27 70216320.67 71683946.43 N,5-diphenyl-1,3,4-oxadiazole-2-carboxamide 79768993.18 80871013.94 120214795.1 82047089.99 40165623.53 172466188.3 157018838.8 125034973.9 306600529.9 379658702.5 399612182.5 409940026.7 13960776.02 16976789.21 17154464.14 23-Nordeoxycholic acid 44792999.52 31251376.76 25819418.93 25170877.28 4412896.34 5300594.81 5454410.932 4029859.94 4488922.302 3688982.431 3580418.914 25358508.81 10844649.88 13282504.11 13570458.67 Pyroglutamic acid 25655467.85 15749102.22 18637000.19 28639034.8 33932611.78 53386300.77 47289358.46 34982432.05 19513077.86 20802132.21 22379527.69 24142047.61 2797565.422 2333066.7 2892241.136 2-phenyl-2,4,6,7-tetrahydrothiino[4,3-c]pyrazol-3-ol 43578868.8 43008554.53 56870095.43 34030557.09 2789742.636 2749789.92 3007580.55 2534931.222 2353662.432 4827425.246 6825835.856 15032383.74 2559097.182 2656783.864 3683299.218 KKK 8498605.059 10586749.41 13189485.96 11196431.28 11877473.78 9927988.775 10781923.82 10083772.12 6559845.454 7940446.819 7529509.904 8361007.485 7680802.542 7138782.118 7536479.197 N,N-Diethyldodecanamide 37858609.47 38024924.09 31022615.65 33347832.62 31448756.44 27305569.28 33167153.77 28066282.05 31810799.1 31534373.22 31453651.25 35533652.29 16021626.9 16197862.05 17131960.53 Veratramine 2349338.545 2000964.68 2055447.461 1726201.104 2638723.804 2522044.534 2222007.863 2288786.821 1856497.512 1731166.887 1805948.759 1693766.069 4126582.45 4472417.639 4341518.301 Prostaglandin E1 61337208.28 52506354.42 94690779.27 37582628.16 284864239.7 274615924.9 257196912.1 289731891.8 79691320.87 61743290.54 60578614.5 73260071.14 44505742.72 49437923.79 49682464.99 5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-ol 23706236.49 24109824.08 19068502.83 11411529.98 1817975.694 1704629.667 2025534.704 1746056.168 1575374.726 1736732.637 1773470.144 1720940.059 852456.0264 771367.8123 771329.555 19-Nortestosterone 38204672.52 29829084.63 50092480.81 30761378.54 58826708.85 52844822.41 59467739.71 42724558.53 30913916.5 31324638.82 31948021.76 32960931.82 19053846.11 23769179.22 25702149.45 9-Aminoacridine 2953218.364 71660618.03 52828504.51 14499317.78 70255264.87 17008069.1 23906881.87 107784445.4 35312556.22 42146469.82 47991687.39 66241026.29 16506343.96 15076659.41 17934821.06 4-acetyl-4-(ethoxycarbonyl)heptanedioic acid 240173721.1 244996968.4 264805412.6 253805936.9 332666905.3 316288358.3 336037952.7 328254611.1 288462937.4 292812389.2 318099252.8 309581614.9 111869384.8 114445692.7 119924001.4 S-(5-Adenosy)-L-Homocysteine 6303777.901 6365473.459 4694696.199 4162189.232 2438308.455 7253213.295 7168165.013 5955978.034 7070602.475 5564096.664 4608324.802 5954168.647 3438071.494 3445570.713 3356086.187 8-Aminooctanoic acid 40605887.89 57134472.9 76081575.5 51327186.2 215191391.7 180160853.9 234708721.5 159325423.8 84029833.27 56667005.42 82587667.82 62176843.46 25668984.73 23980298.08 22495963.72 ethyl 2-cyano-3-[(2-oxoazepan-3-yl)amino]acrylate 7517538.151 8772072.678 11432470.48 9422601.286 11721994.24 9798156.924 12060604.01 10286439.91 9473930.813 9708208.991 10016455.27 10396993.83 5842569.657 7021445.922 6832513.742 1,7-bis(4-hydroxyphenyl)heptan-3-one 26156412.84 23898107.38 20566795.14 24635620.55 21253987.9 29226111 36990832.57 15562510.98 22433686.08 37776760.21 44434260.13 40159929.34 14822313.82 15578131.99 9268768.293 DL-3,4-Dihydroxyphenyl glycol 34975099.78 52203005.8 86048382.63 72313763.18 46464862.06 81824773.9 21044076.25 44697977.24 100410398.8 46736410.49 52632634.1 53102318.45 12662772.08 16572911.6 17786261.43 Deoxycytidine 1937998.042 1863808.449 1970115.74 1774090.118 2190900.741 2207268.115 2396438.575 2197075.636 1982341.943 1927653.085 2122539.043 2010665.003 7096804.597 8093320.069 6818826.729 3-[(4-chlorobenzyl)thio]-4-methyl-5-undecyl-4H-1,2,4-triazole 2511693.443 2363326.783 2480469.221 2358663.058 2939647.538 2797858.498 3175112.871 2900572.532 2540404.885 2721043.989 2777906.265 2632393.546 4736802.007 5180747.817 5196376.85 1,4-dihydroxyheptadec-16-en-2-yl acetate 59835970.38 29186507.99 38710890.33 51295360.67 43620211.7 48386734.17 42049372.79 38252062.36 36257983.36 40524737.12 52851117.62 44074967.04 9034287.338 16440633.65 19071243.48 (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid 250668574.1 250434979.7 279824926 260429805.2 335093180.7 320262180.5 329010652.6 333230023.6 275998446.3 287966322.4 319078079.5 313752435.4 114843800 114643316.2 121018778.7 5-Hydroxyindole-2-carboxylic acid 6360039.02 5848299.293 6167662.014 5329904.783 8373261.723 11048742.17 10174443.38 10401506.29 12021314.28 10020549.1 11141191.97 8928375.694 5584570.085 6890673.699 5236065.39 LPC 18:1-SN1 12632707.58 19360400.01 27509347.85 12554301.93 3840450.783 1441333.683 2230459.636 1720309.002 1449687.505 2014640.912 1488813.197 2330325.553 1784209.948 3679850.757 3075951.117 bicyclo[2.2.2]oct-2-en-1-yl 4-methylbenzene-1-sulfonate 8055169.384 10079049.26 9666236.712 2982381.393 15778662.32 13525467.16 14975088.59 31447978.48 25824011.35 26554378.43 25054710.65 31039209.86 4547113.457 6547102.772 5995289.213 L-Methionine Methyl Ester 1436327.924 2485855.784 3667959.314 1565459.881 1720177.998 1655197.234 1447207.636 1749959.613 2344802.222 1786764.689 1267112.1 1201514.209 5144583.85 4764665.819 4768021.296 Boldione 2270985.511 1537670.609 23541786.33 1452948.649 7789465.101 7449693.508 6556407.857 6385240.51 3827934.325 4464063.812 2762108.806 4149252.158 869050.9242 699945.0188 891285.4554 cis-7-Hexadecenoic Acid 4185271.91 5667922.644 3090951.805 4243888.365 4856575.586 4054642.863 3786992.338 4479124.413 3119088.966 2911072.392 3006981.55 2459469.421 1813929.917 1349873.149 1158042.626 (3R)-8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one 2307809.059 2345337.059 2345545.044 2162162.953 3604070.953 2533990.644 2788578.245 37335662.7 6840501.293 19364362 15472296.88 3505204.323 1547915.396 1258561.307 1239697.911 Nicotinamide N-oxide 20404723.75 28169220.19 23273781.08 35999549.6 34710720.86 48602813.68 58125992.54 35733351.99 38389629.16 38323265.06 34643599.64 41851179.74 8842789.375 12333069.18 14287421.42 AL 8810 Methyl ester 1980753.241 1896912.608 2003792.734 1982680.453 2157246.909 2109951.399 2305636.153 2108698.821 1834137.85 1904214.523 2014915.127 1941284.695 3735810.594 3435454.328 3204607.617 YLH 4206896.943 4604690.168 7752495.88 8130898.539 8684144.152 2922012.853 3840389.507 2360171.864 2614354.394 2587258.361 2742077.934 3247725.833 524641808.7 507688554.8 534634733.2 2-Aminobenzenesulfonamide 2177808.994 2111514.053 2180441.926 2130307.899 2552991.755 2567444.301 2798551.639 2507736.558 2285090.356 2370644.633 2450392.347 2321875.186 11362545.35 13758613.4 12340198.32 5'-Deoxy-5'-(Methylthio)Adenosine 2576555.214 2489991.991 3330654.597 8639337.604 2110365.416 1983896.197 1483107.164 1841829.904 2251795.357 2311598.405 2311476.733 2072989.75 347398.7445 478603.1395 564533.7206 Estradiol Benzoate 5821928.146 6408181.285 8793429.871 10661004.87 1579795.419 1378100.049 1534021.565 1302003.76 1285173.28 1290045.901 1317003.04 1186284.427 1373709.922 1298966.425 1264388.103 N-(9-oxodecyl)acetamide 935584.1606 900744.9647 941106.0152 910139.4837 1126899.687 1123833.822 1214141.855 1081186.675 964834.8592 1003520.072 1069020.262 1011001.249 5106595.718 4867997.264 5582236.957 EPH 14053266.81 6657399.334 1884068.651 2538206.156 1977525.044 1854658.105 2209783.758 1876636.355 1727588.602 1848965.074 1935747.972 1842458.119 958777.1014 878034.377 872544.49 2,5-bis(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-3-ol 2287210.877 2296197.429 2426570.902 2400018.713 2611330.002 2554079.169 2775501.691 2552562.933 2220209.09 2380151.401 2527611.121 2372500.726 1117403.079 1051907.337 1044551.422 2-Methoxyestradiol (2-MeOE2) 3045138.056 2738872.976 2879932.894 2503504.822 3394124.523 3455878.855 3267540.314 3300886.51 2601024.77 2494047.469 2615952.362 2405364.906 6833097.937 9015862.761 8168084.591 Adrenosterone 12733859.04 23318197.64 1428851.637 17790230.8 23910646.03 12569659.95 8937376.038 3303391.585 12786172.36 11948375.88 9871549.474 12416695.21 4801129.185 4827151.23 4253570.051 All trans-Retinal 10979390.43 8269410.334 1684971.87 8889680.704 12274528.39 14424498.9 18527715.33 12115922.04 13166437.36 14035561.98 21236402.58 13441673.23 6360288.696 7097306.208 7627411.796 Bicyclo prostaglandin E2 17357314.36 15529882.03 75900059.1 17651642.56 22842508.81 23087618.65 20891296.76 21650918.65 16149292.98 18199672.18 19654943.34 19473724.65 7680473.196 9017967.133 7284854.215 Deoxyinosine 1720177.578 1706488.349 3297509.123 3129012.772 2466079.856 2059008.149 2252038.535 1898124.655 4218574.356 9874168.244 10219634.75 9037887.799 5863299.615 6431736.179 6964407.683 N,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine 935162.0597 894068.5681 912895.0199 924183.8856 1124046.031 1039928.693 1170421.707 1064729.805 958749.5278 993730.6829 1085909.531 1022695.142 1935016.414 2663824.249 2720128.809 DRH 4179320.714 3366542.61 5984687.626 4735339.931 4917758.438 5253112.844 5356660.587 4590551.907 3866573.826 4100168.835 3954227.931 3693743.121 5033008.803 4056632.516 4026945.466 Palmitoylethanolamide 7505148.385 6172022.51 7562528.325 5683571.985 13205063.56 19195665.99 18677402.67 18249949.1 10930590.55 6837405.11 7451058.765 5914273 23918930.72 25491535.03 24330675.39 1-Methylhistidine 1389273.942 1031646.446 1053317.904 1019337.115 1248836.504 1268227.746 1289234.486 1219409.912 1138992.149 1107569.629 1219545.051 1155265.7 3652430.959 3776282.251 3413795.019 Sodium Dehydrocholate 34695079.98 21755834.01 3964463.356 1181697.548 1405008.555 1603922.304 1620948.815 1400935.722 1278973.225 1271314.298 1436608.705 1307775.794 911668.3896 549474.4348 637499.5751 (2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide 76891004.49 48910730.83 39784829.64 48129999.65 30814050.43 34542276.01 43869784.39 32726220.86 52884489.63 36790641.1 25582709.57 33024202.27 35944312.26 34745179.85 34142339.28 N-Acetylhistamine 905491.32 860464.5002 923505.801 921217.0663 1482932.2 1576679.295 1460890.21 1586295.946 1267710.395 1546555.253 1527686.102 1460867.848 1096581.772 1352186.409 849903.5918 4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid 2479608.617 2508788.097 2672512.798 2511610.517 2053435.531 3769139.214 3878424.085 3740334.773 3376742.995 10121231.38 7899158.984 6313297.846 1457685.231 1140691.087 1099119.729 INH 3634405.279 2805183.386 1880444.522 3243728.419 13472045.66 12866085.14 15366347.3 7180563.852 3902945.757 2584210.622 3490081.752 3061864.475 2846549.038 2148533.098 2427972.498 QKK 1583923.524 1546944.67 1645757.921 1565890.812 1868192.546 1818352.694 2001040.839 1882718.029 1713674.78 2433979.485 1954795.728 2515280.686 1110760.27 1273125.954 1372647.97 3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 7807880.993 5197586.022 3330397.902 3262170.18 3707496.564 9764162.15 11448033.96 10641911.92 11305295.73 8398528.711 7785088.312 6033881.93 5098522.106 5785386.561 3269177.372 UDP 1416076.489 1449676.516 1478690.057 1575202.097 4593504.322 4379886.775 3817476.505 4414149.917 4553351.622 7546223.193 7229735.28 5834492.922 1692556.812 1600464.869 1557860.698 1-(4-chlorophenyl)-2-phenylethan-1-one 2579100.9 2492673.778 2663794.362 2559652.11 11796204.41 13806928.38 13257961.53 15465399.37 11109836.07 8221423.986 5900100.334 6469957.907 1414873.505 1361198.196 1382841.332 DGMG (18:2) 2495073.669 1971129.186 2143421.393 1911880.707 2249742.589 2109962.319 2513973.033 2134965.999 1965400.977 2103485.609 2202214.666 2096082.936 1090758.211 998900.792 992655.1908 Dehydrocholic acid 1786859.078 1692507.881 1812565.134 1729776.887 2169899.951 1993721.834 2179657.031 1971704.151 1776107.477 1985829.094 2057345.175 2076166.042 1235585.086 1005619.687 1977747.654 Hydrocortisone 3298802.539 3180858.905 83786562.49 3353000.792 4191905.904 3255176.656 4964840.713 4560387.528 4021350.787 4384465.023 4265270.779 4671569.216 1644503.291 1480981.658 1109832.999 2-[(butylamino)(imino)methyl]-1-oxohydrazinium-1-olate 2331614.66 524028.1395 988664.2219 515243.2777 1156576.261 618685.6969 679747.509 620555.3577 1080505.371 2962353.591 1109216.855 1971566.621 285492.343 284560.6042 275573.8177 gamma-Glutamylleucine 217210906.9 160467198.1 180676340.5 206658830 5746038604 6274638881 5190341221 5001512619 3433657972 4262699846 4176134949 3450542321 52313759.11 55461995.53 58546573.6 Ethylmalonate 204181340.1 182142719.3 158931479.9 198831886.3 933833609.9 853039740.4 1142546219 1951983678 2150681651 3458150264 2706791970 2566604332 64478496.57 61916648.77 63803123.41 L-Leucyl-L-Alanine 2154672408 2971222808 3670778576 2961428901 16966824.4 11911671.15 12583003.9 12614492.79 91486971.33 1334182626 316595911.1 1408884783 274165582.3 279738022.8 284189512.3 Pantetheine 878887914.6 571316471.6 328479468.1 1442136560 11543680.73 11330235.53 11553573.65 9934496.842 13665116.73 27195862.23 36534362.76 8788043.906 10855501.66 9155450.505 9043042.669 2-Mercaptobenzothiazole 3108791.994 2883116.12 2637293709 20329499.28 6233630.835 3357713.469 3409463.651 3100813.905 2346852.192 2237047.371 2273696.072 2180703.19 8210073.143 10282390.34 9978209.081 gamma-Glutamylmethionine 117427058.4 83592107.04 162130221.1 231116684.7 34082096638 38566974672 25893600676 34649179122 20160655218 26754300718 26567020233 22449499748 4503436101 4513051599 4477007584 Phe-Pro 9510026541 10571241734 11577594615 7769822551 8042602292 7090471621 7048669290 7237965776 20882517894 9778418162 9787789724 6743221531 3583236902 2175659287 3107039967 Leucylproline 308346430.8 121505890.2 323849702.2 344003356 1360020109 1396738348 1244128781 1376531940 1368734333 1435742950 1271321328 1328106105 852301337.6 721035145.7 927298707.8 Methionine 1022511941 884567782 1121368469 864104788.4 806166715.8 664795145.8 781498061.2 672182083.7 805428326.6 684230228.1 745865500.9 885247215.2 77950773.28 79711820.99 81955550.85 Asp-Phe methyl ester 120124736.2 123148444.3 149691136.3 157577634.9 2025384035 2335455132 2491548811 1617550155 2282001985 3860570551 3779932200 2878419789 514464574.8 514714360.2 513910335.4 5-Hydroxyindole 148620561.6 120759046.8 300603181.8 92347674.52 655613483.9 798835667.3 824342627.1 682260964.9 186000547.3 217099117.8 237795400.7 148595053.6 10823964.8 9599611.098 9785884.553 2-{2-oxo-2-[(2-oxo-3-azepanyl)amino]ethoxy}acetic acid 30151760.47 17467095.87 16734726.04 25014726.16 125872554.7 134914860.9 125506589.1 166044921.4 96640661.91 95323513.59 79308500.4 78314613.02 169867299 159294062.8 179101670.9 3'-Dephospho-CoA 559851770 318587474.5 218350746.7 628952011.3 76401378.9 84066248.56 72171010.14 43747782.13 289898067.6 220789291.6 233494680.7 180350222.5 11087293.19 10819759.52 9907086.631 Gamma-Glu-Leu 1907197.404 1769072.958 1929381.32 1909053.049 2031901.588 2031597.753 2242255.995 2030391.689 1766026.618 1833500.974 1940090.679 1841310.581 140688395.7 133174150.1 131534340.4 Estrone 6893464.515 1596483.057 1340833.298 2282598.082 1461281.376 1472979.217 1637997.91 1511947.863 1307392.855 1373571.556 1449336.297 1361539.496 133684042.5 139587872.1 141901729.1 Minocycline 8626335.229 11682251.91 6370813.42 8747150.604 10009970.67 8357093.476 7805434.419 9231999.629 6428807.401 5442415.883 5496737.821 5069254.321 108829565.5 95406551.19 100152841.6 N4-Acetylcytidine 9364915.722 9292102.36 9464288.681 7976575.831 229050444.2 198628161.3 203811691.2 208630746.5 270655768 166220280.1 143684526.4 175174014 7817616.911 7211506.61 6931718.173 Gly-Tyr-Ala 7540425.842 40511140.03 44931066.65 13719905.66 10810728.2 10292336.19 10616407.38 10149380.35 22445864.24 28074081.79 27986258.12 43771630.88 18066565.55 18424026.97 11200456.65 Tauroursodeoxycholic acid 7491347.907 6506371.314 6582735.224 6567959.289 11651044.95 11960577.56 12766622.86 11521902.43 11349654.1 11085914.1 10063642.54 9436295.365 164156562.5 159441203.4 157854767.5 2-Methylpentanedioic acid 20754617.08 20479976.66 23352777.76 16703479.36 103694951.2 91379699.17 116306971.7 191743129.4 215535316.9 344124375.3 261089285.9 247727430.7 8290322.961 8090279.499 7407844.855 N-Acetyl-DL-phenylalanine 68243934.24 156914164.3 173426858.3 174237524.9 176799160.1 155007563.6 176746003.6 149317446.8 134563228.8 147209351 154084815.8 148341340.8 153683086 160493253.2 159869745.9 Pyridoxamine 997712.1118 1029964.165 1689100.044 1619752.614 1158430.538 1121628.691 1250052.101 1156627.858 1086694.119 1091733.07 1169498.53 1087905.212 76794928.11 81704116.72 81745573.22 Acetylcysteine 34905884.27 29839802.84 30112885.26 28585980.73 29997659.96 23697212.87 26642324.18 20554471.82 18731961.6 17044331.11 15954153.16 17110136.85 62743854.59 59850279.37 56973061.06 Prolylleucine 58822763.4 93189060.28 120324013.9 131894708.6 140129720.8 77605717.95 73980385.61 60488950.02 39651083.29 60849683.96 77905172.2 72372921.61 193797529.1 183707358.6 186763077 gamma-Glutamyltyrosine 8876523.718 6339123.388 10521659.47 9416282.043 141300347.4 138097295.8 131131844.2 143122019.1 185970822.4 232372900.5 41917631.87 17097557.89 66512487.07 71734227.85 69733192.37 2-Phenylglycine 242640258.3 189333414.6 179416443.5 161032749.1 179753735.4 347053390.2 400864659.1 414716363.5 476635245.1 429755203.3 425536259.5 398633852.3 123493884.7 207703109.4 225645130.9 Octopamine 245559634.9 205411070.4 241358456.6 238046995.6 509773092.2 546517730.1 502550933 571536916.9 625668513 640922384.3 567531149.2 548938411.2 53571095.83 55943148.32 55106288.01 Methyl 3-indolyacetate 49118827.15 46306148.2 42347902.07 59628996.32 98466943.87 91318663.47 97183988.96 130717275.6 74212549.08 86863820.37 83123109.61 89282879.9 71448299.28 89261215.27 79730287.27 Lysops 22:5 13669126.6 11854485.33 13031266.3 13819869.91 7150867.764 7774631.723 7313551.736 7145503.618 9225756.422 8128967.577 8891499.91 9791307.554 46606599.52 43991455.27 46209870.85 L-Glutamate 658004228.6 91838392.41 79953547.03 191284453.9 81621593.08 95969224.07 89213296.87 62422484.66 70578483.52 32433691.59 54776883.71 85723214.96 22156173.77 30285817.98 38797569.74 N-Formylkynurenine 136769829.5 106019494.7 61714200.54 55751501.4 16776461.11 24923524.75 21643067.09 21167894.3 54428594.27 75799768.26 77406769.62 88536330.32 85069192.6 89311221.64 94827892.99 L-cysteine 3569205.377 1802343.013 1403857.732 1137518.939 1280393.712 1300998.316 1420855.863 1510083.08 1191888.618 1245541.905 1340450.71 1267679.627 17422948.91 20479296.73 19414730.26 Gly-Tyr 4800166.271 5366671.171 3363678.735 11696372.13 14802942.61 13818895.86 11648418.95 19198544.6 16399332.25 15819143.04 16676791.72 16412478.4 102245896.8 90456069.17 91588878.12 N-Acetyl-L-leucine 134773214.8 106387202 125186190 132867491.1 60262165.65 50847197.1 60200919.75 58803288.14 75219388.16 81799531.52 92441780.35 86194729.04 100924048.4 105430998.4 67716059.04 L-Asparagine 12732691.26 13673633.67 10819703.29 9877625.27 7613465.516 3932443.289 8312239.723 6866953.794 8905722.288 7562588.522 9869318.273 7012304.672 49919854.02 49390257.76 47508160.16 DL-m-Tyrosine 1539870253 1607119370 1252670623 1450640545 201522115.9 161701888.5 265091053.6 170955732.7 294826946.9 371683027.1 383000034.3 378803111.9 76866887.41 91240871.52 92256260.34 S-(Methyl)Glutathione 3105437.644 3409984.093 2823346.545 2680834.172 4787740.357 3764051.199 4142507.16 4917003.432 3437176.222 2976079.597 2718508.782 2540390.131 29787615.53 36691094.87 28836519.62 Phenylglyoxylic acid 26431348.56 26256447.25 25151971.76 23854182.76 27801934.48 28749647.26 34782406.87 32718161.92 31876028.19 32757990.42 34654689.46 34337076.22 38379395.7 41366189.35 42805491.52 4-Methylvaleric Acid 40828408.38 39205299.86 41993214.98 43682061.14 60784397.37 58508407.24 69628376.85 55432736.96 55491649.64 54913078.19 61815038.85 56727043.02 50311273.08 51556773.75 58129374.73 Quinoline-4-carboxylic acid 32314542.77 31535599.03 32094272.68 36722174.59 44623505.38 46891373.05 49312050.22 50845548 38771990.79 43269577.78 46085748.59 46089556.12 91156975.62 93775961.99 88456133.12 Thr-Leu 5540287.584 5040393.842 4523153.974 4869395.231 2983644.32 3070256.606 3113106.153 4282330.262 3906918.347 4365164.691 4157732.186 4135614.296 23935812.91 26857563.45 27252460.74 N-Acetyl-L-histidine 11721272.49 6697603.513 7699576.007 8040221.146 6928246.924 5286643.993 7271687.853 6907889.553 6406152.631 6714381.346 6266866.416 6814453.467 19040295.43 24598764.72 25677925.17 5-Methyl-dl-tryptophan 87684588.82 118306783.1 148904820.1 71609175.38 142168107.5 114942586.1 105852943.7 86787150.81 72324446.24 78689748.17 74369714.38 98877732.77 22446837.19 31828021.58 21177090.64 Cys-Gly 784566.6646 751096.0283 812839.8637 713725.3227 895407.5922 927061.1104 1027146.49 827332.2429 787690.6462 814173.3373 890163.3135 848556.0987 10173952.56 9203051.657 16876334.13 Feruloyl Putrescine 173385961.7 138591229.5 173587678.1 169686217.3 22979579.35 15813427.86 19123014.13 17525249.91 30442821.52 34442064.64 39871298.32 36971413.13 18030931.81 16292110.4 11888740.16 (5-L-Glutamyl)-L-Amino Acid 5008534.743 5449804.53 1193476.057 1051312.956 1255274.661 1329752.01 1454415.209 1216072.716 1138191.44 1174237.355 1306728.867 1145706.413 34109251.78 31558350.75 34465030.47 2-(Formylamino)Benzoic Acid 1658778.139 8545741.04 10487677.52 21630777.57 132234824.8 110442396.2 131912174.3 87414084.65 94980460.36 144785845.9 119052088 124059918.5 8200967.368 6964488.46 7061869.299 L-Kynurenine 29465426.87 29616353.55 40702593.76 39738179.3 46392806.17 46192039.89 58286117.58 56279622.22 51437704.06 52831821.25 59949689.14 58426491.26 32773580.22 45238809.93 41947824.76 Asp-Glu 1193285.124 1203115.852 1302882.475 1147687.227 13410888.58 12347354.63 8988748.095 5112819.313 9273677.736 9849634.764 13279316.36 9553932.315 41925937.06 41943205.79 41029362.55 1-Methylguanosine 108801913.7 95095066.81 133951934.5 93129105.97 92967901.92 133173065 125406604.7 75693766.64 195908655.8 298521681.6 324701962 334384966.4 12864017.78 12596157.79 13294230.84 D-Pantethine 51094735.69 39214962.65 23656063.2 156490471.4 12910733.05 13253731.72 13295651.79 12407447.38 11372222.78 12284501.36 10969070.92 10456529.09 13711151.41 12160213.35 12396173.42 2-Phenylpropionic acid 42831181.51 39806838 48949976.18 44160423.74 72283494.03 73850920.88 79096815.37 59650516.8 47521288.24 54225453.53 61637813.48 52774833.15 54185030.97 52937422.4 51216115.16 L-Ornithine 1790474.215 1402903.001 1499072.466 1437526.779 1028104.481 1018054.589 1058676.031 999711.3219 919609.6712 961977.1402 1037927.298 953141.7732 29436937.27 32439377.21 30626699.48 Undecanedioic acid 104847549.5 92324409.6 21882735.93 101885245.5 275803141.8 246498117.7 272440674.9 209391629 156120041.1 154126931.8 166405827.4 174954817.4 16000402.76 13269587.25 13114409.75 H-Gly-Pro-OH 87767528.23 110292279.8 141185585.8 139735051.7 171482668.7 138508858.6 138995882.8 119935603.7 109903123.5 109946262.6 117990980.3 120194391.1 35527396.38 30611023.26 38107341.72 12-Oxo phytodienoic acid 66080805.05 5673220.454 67616162.2 5622595.723 113210248.6 108161090.9 85734072.99 100468576.9 46181377 46406763.6 42151397.06 8317211.809 32778579.81 38319420.11 36793734.79 3-(2-Naphthyl)-D-Alanine 7237742.577 9801744.291 9914455.855 7339110.14 27849214.35 24865473.98 26963977.11 19624419.66 9783398.179 9180086.791 9651293.166 11074793 28398106.67 29687787.41 28743721.4 2,6-Dihydroxypurine 18370676.57 20405367.5 21537678.54 21867587.05 24059923.62 20358030.1 22993918.36 18531684.59 376553.8122 18166384.8 17936034.19 15550882.4 52102882.39 49503382.31 46753543.92 MAG (18:3) 11660113.37 15418552.87 55019451.58 15247016.39 137943255.5 126294872.9 91873784.37 71945858.07 74648916.59 94070590.15 102346723 85674536.82 15802973.65 17247709.14 17952929.46 L-Carnitine 2677184.171 2673009.953 2922990.463 2664089.407 3341938.211 3067916.503 3324918.541 2847036.618 2735444.758 3058444.297 3168588.694 3197575.365 44260898.67 40792461.19 44273620.46 Cytidine 5'-Monophosphate-N-Acetylneuraminic Acid 1318365.76 1231229.682 1365399.592 1392396.455 2449708.766 3290311.958 2357057.944 2470280.129 1871180.031 2114214.688 2218296.569 1764090.16 27279996.02 31538095.97 30542571.47 L-Cysteine-glutathione gisulfide 1032347.602 985892.9296 1120630.281 991661.9454 1141565.158 1248588.407 1364431.602 1283399.929 1068029.808 1102565.845 1142284.801 1084118.306 13949316.42 12457113.45 13400357.38 Asaraldehyde 39609961.8 31302175.2 38843844.33 32651795.72 153753232.7 139975741.1 161441753.6 110225838.1 37448386.44 35970426.77 41446378.68 38431614.13 12234454.89 15418186.93 18396306.04 Vitamin B2 3999505.927 3743836.279 3403559.506 3744106.842 31088345.32 6099418.836 34833204.64 29734593.93 12588549.34 17104440.66 19160074.61 14505110.08 12330635.54 14394043.85 14925257.27 Kojic acid 72254911.14 65095201.56 66233722.66 64136231.06 82004675.56 90073840.71 103697434.1 102785714.7 90433663.92 84229106.23 76768273.1 79862528.04 117958286 89432350.85 80872723.62 N-Acetyl-L-carnosine 7946692.219 6970064.106 6847957.313 6486018.592 75078287.13 73144011.79 76869758.39 64989907.5 28772166.36 23016808.92 24242771.83 20586087.65 9569921.675 8071201.775 8033767.347 Cytidine-5'-monophosphate 1037997.921 1046549.336 1092961.35 985316.0238 1192017.28 1262741.473 1381122.487 1154790.849 1080834.265 1115063.709 1240878.541 1134482.17 33187058.75 35438808.77 35742735.01 3-Methoxytyramine 103295152.6 101974113.1 125228901.5 125598022.2 76404619.1 65905442.61 89782546.48 78066658.89 40875250.4 50616513.04 204775519.2 76234530.62 89698933.92 71418544.79 75525561.67 Glu-Glu 74946268.7 53189276.53 121454432.3 184316082.6 20297037966 24120945248 15091952492 20932489612 13185661771 16909895838 17560020004 15788294905 3330013968 3348977268 3544188141 Valproic acid 6451456.525 6374076.274 5521119.596 5439591.749 8131616.362 7281330.716 6069038.2 9762700.656 7388276.229 12277441.16 11536430.37 7004820.795 34529265.66 39253009.3 37960485.13 Folic acid 1132583.836 1147432.81 1230972.856 1214324.393 1541420.216 1428947.267 1623311.566 1493155.284 1305584.584 1411007.035 1540413.773 1507108.268 12652543.53 12641957.36 13148768.79 13-Hpotre(R) 61957712.07 57710022.26 83359866.18 56741931.42 88437689.22 85651454.3 95156008.79 85865177.35 66235494.02 74715713.68 84329293.56 83191868.26 27938999.02 28941390.79 29473374.39 alpha-Benzylsuccinic acid 85751666.03 81245764.22 85669296.16 84588170.66 202262079.9 135533740.6 163167876.3 155053061.5 150315525.2 139559125.8 142980656 151299943.2 11133863.73 10926769.94 12316054.02 DY131 8254049.767 8225212.082 7363546.079 8983170.2 155543021 159122578.1 137130021.7 178877286.6 113945065.5 130330805.2 118687351.4 120342179.9 43627744.45 59673661.49 57370668.24 DL-Citrulline 1649525.089 5345315.6 1314576.28 1210324.74 1362344.075 1384267.456 1511796.37 1606734.488 1268174.297 1325261.611 1426244.962 1348816.237 10375646.26 11218696.94 10577395.85 13(S)-HOTrE 88975230.57 96426094.54 186032966.7 85780965.24 145614380.3 127172761.2 126120779.6 87465525.28 115556889.3 117764723.9 48603915 95681821.76 65936327.53 68202590.05 70726512.41 N-METHYL (-)EPHEDRINE 5631690.516 5665380.474 5271221.128 5275758.273 7168450.019 6818377.629 6994637.068 6452545.562 5291952.074 5376379.093 5712389.421 6517042.337 19321314.13 19904350.18 21593993.55 N-P-Coumaroyl Spermidine 66996047.47 111403213.3 52943208.43 80235210.64 102923155.3 63796993.7 52363547.65 87252890.33 64583030.87 57074500.2 51127188 48978573.83 15099614.14 17813732.53 15696191.09 Adenosine 5'-Diphosphate 78539338.59 93684026.5 113937186.7 93726088.54 22773428.18 11990378.09 15914096.9 12504121.59 27546810.46 34268958.19 44122510.7 48787117.99 20003936.47 19286350.7 17659500.37 Epinephrine bitartrate 1761587.04 1687066.259 1707570.599 1670190.549 1947569.043 1933572.724 2096635.262 1883845.047 1715273.111 1875910.294 1834170.947 1762470.858 9579100.704 9358959.84 10244287.36 3-Indoleacrylic acid 53331912.08 30953215.92 33619368.41 48894711.68 24728668.82 13124491.46 15138617.57 10633683.53 10725302.87 11638914.54 20060619.83 20954338.01 21552025.78 21866604.54 26065829.69 N-acetyl-D-glucosamine 1828549.197 1942996.177 3617124.435 1215732.888 1409143.309 1428846.224 1545392.56 1420063.161 1257902.937 1329543.94 1417372.842 1440212.916 10582739.6 10396344.61 9790992.509 LysoPC 10:0 4771595.487 4743786.336 4012011.272 3975899.27 5874183.073 5458797.507 5207722.293 5678404.543 3854190.075 3880105.105 3820209.209 3383209.232 21684823.64 23244616.44 18445983.52 Allantoin 76924813.72 24523551.96 47515458.81 32654195.17 5779233.918 3011357.768 3207343.181 2981127.105 2530490.108 2631950.526 2854039.928 2666231.174 29177681.83 30417188.28 29954334.8 5-Hydroxyindole-3-acetic acid 1199945.746 5061595.631 1429877.449 3578719.895 7370925.863 6310983.891 7826877.616 5186309.508 4647898.16 2292028.286 6506117.835 7876501.025 4764908.511 4543271.71 5350949.5 Palmitic Acid 169923396.3 181493524.3 169115052.7 155930988 247021503.3 230460185.2 265674522.1 262688097.5 233674031.6 203147717.7 245834471.9 197432868.1 155195965.4 163279722.6 155532277.1 L-Alanyl-L-Lysine 2344012.455 4096355.683 3195938.432 3498149.087 2263984.59 2168885.775 2365217.835 2188450.255 2056128.949 2092646.959 2326430.872 2064586.734 15983311.65 14993334.74 15719327.68 1-Methyladenosine 1467647.04 1392961.969 1593154.972 1456332.566 1639251.002 1665630.479 1858067.416 1933315.65 1525940.492 1594631.242 1716140.237 1544745.519 7070958.993 6492585.335 7200069.283 Leu-Pro 145976394.5 428590002.9 330855587.9 329131902 361424664.5 205964864.3 199700372.7 156429141.3 99803908.03 154232070 188395851.7 184753670 67343182 62026542.76 79182672.67 Sebacic acid 46895653.6 42436781.48 69045483.5 18140670.48 103903760.6 96383148.41 110902540.7 77850798.77 54466942.57 66387164.29 54142612.9 54265289.7 17925943.39 14866492.64 14692640.58 Sodium cholate 18669775.49 24939964.42 40595551.42 18540875.32 32966793.31 19198170.91 28733802.99 19997242.75 26257891.02 26700989.55 25532380.37 26913568.13 8190773.696 7422230.419 7318328.493 Carnosine 20064915.13 24955857.91 28464678.1 28391869.1 29661993.36 29318412.95 34130972.68 34405560.05 28536096.23 29097325.75 35340546.57 32030389.06 14114289.94 18929851.69 18859978.23 Tetrahydrocorticosterone 3093336.962 2887901.106 56057751.68 2484912.28 25168804.42 21073416.66 20414670.92 18276710.72 13006286.54 15231589.49 19167753.69 13009625.58 2260722.163 4168158.057 3272877.143 Gly-Phe 27262029.52 33501562.58 34889030.93 29505518.05 31954625.91 16078007.87 28334970.96 26227763.7 22996285.98 25428974.38 27275143.72 24527551.55 18591521.87 16967601.51 17132765.06 Cyclocytidine 5448393.425 5311736.152 7734685.528 8153597.136 13868452.8 9095279.465 14332311.23 15116231.31 9682703.478 16405109.09 1927436.493 15776664.61 20712656.25 26993350.61 28011163.32 P-Aminohippuric Acid 40995142.81 52498144.37 86062779.55 61629383.11 28952862.72 108532486.4 86250519.35 106271337.5 43044943.75 32953179.01 87857583.77 88441687.72 17281801.12 14328103.93 14812484.38 Alanyltyrosine 9997367.215 11491564.54 15486432.88 16241084.03 11494490.71 10066899.62 12032827.55 11563723.66 10122123.57 11000219.83 12330051.67 10900035.69 11043814.39 12560300.4 12534358.5 UMP 3770125.139 2978430.571 3238768.849 2888904.485 3399423.108 3415464.289 3798682.598 3248529.774 2969775.09 3215657.633 3327607.107 3167239.134 9272309.386 10330805.1 10877465.55 2-deoxyglucose-6-phosphate 8967577.291 7523728.813 7044754.492 7562078.459 22368141.06 18590805.81 25373529.57 41013113.54 8147394.142 11252887.15 8187549.43 7209279.222 8961882.977 7948158.818 8102387.045 P-Coumaroyl Agmatine 6734372.518 7594001.158 7564754.882 7228765.077 2851491.081 2706125.163 2750110.525 2375179.32 2630978.102 2603709.776 2759513.789 2688188.762 6736983.734 6595374.445 6039038.658 Flavin Adenine Dinucleotide 4543487.632 4205704.846 3808597.852 4806816.936 2870595.358 2526200.328 2537578.368 2737188.156 7996179.35 17389378.02 12992912.7 20519426.15 5261697.384 5020247.728 4808050.707 L-Dihydroorotic Acid 1468170.852 1546649.966 1622968.428 1548591.127 1844016.555 1783615.671 1933030.709 1645357.174 1506547.149 1778108.749 1842144.153 1858996.333 7839439.211 8737896.326 9576569.661 5-Methylcytosine 66265456.94 65602486.02 82343258.23 67541289.84 85114248.45 77632510.82 85932567.22 72916905.88 58507388.84 65680910.74 69407527.38 67838805.52 24912728.12 28545869.45 28672143.31 11-Ketoetiocholanolone 3539311.868 3523125.712 3140501.771 2840737.089 5484330.963 5007901.653 6069038.2 8903415.131 7911251.674 12277441.16 11536430.37 6330380.869 34529265.66 33225277.27 37960485.13 S-Lactoyglutathione 756025.9976 769821.6058 819208.7453 810756.0978 858995.7195 871102.7509 941042.3014 855011.8868 799634.0398 882490.2366 904540.7912 827587.0318 383243.0866 502925.2997 440106.5569 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Molecular Weight RT [min] m/z Kegg_ID HMDB_ID Lipidmaps_ID 1-Stearoylglycerol 358.30868 10.013 381.29784 -- HMDB0244009 -- L-Norleucine 131.09489 2.716 132.10216 cpd:C01933 HMDB0001645 -- DL-Lysine 146.10576 1.177 147.11301 cpd:C16440 -- -- Adenine 135.05474 1.351 136.06202 cpd:C00147 HMDB0000034 -- Betaine 117.07934 1.189 118.08663 cpd:C00719 HMDB0000043 -- D-(+)-Proline 115.06376 5.525 116.07103 cpd:C00763 -- -- Proline 115.06381 5.351 116.07109 cpd:C16435 HMDB0003411 -- Vanillin 152.04771 5.439 153.05497 cpd:C00755 HMDB0012308 -- (S)-Nicotine 162.11589 2.045 163.12316 cpd:C00745 HMDB0001934 -- DL-2-(acetylamino)-3-phenylpropanoic acid 207.08996 5.606 208.09725 -- -- -- Acetophenone 120.05789 6.296 121.06516 cpd:C07113 HMDB0033910 -- 8-Hydroxyquinoline 145.053 5.534 146.06028 cpd:C19434 -- -- Caffeine 194.08083 5.322 195.08811 cpd:C07481 HMDB0001847 -- Pyridoxal 167.05848 6.026 168.06575 cpd:C00250 HMDB0001545 -- N8-Acetylspermidine 187.16881 1.228 188.1761 cpd:C01029 HMDB0002189 -- 2-Methoxybenzaldehyde 136.05269 5.786 137.05996 -- HMDB0033766 -- L-Phenylalanine 165.07942 5.45 166.0867 cpd:C00079 HMDB0000159 -- 1-Phenyl-3-methyl-5-pyrazolone 174.07978 5.103 175.08707 -- HMDB0251697 -- N6-Acetyl-L-lysine 188.11653 5.109 189.12371 cpd:C02727 HMDB0000206 -- 3'-Adenosine monophosphate (3'-AMP) 347.06371 2.008 348.07099 cpd:C01367 -- -- Pyridoxal 5'-phosphate 247.02494 2.01 248.03222 cpd:C00018 HMDB0001491 -- Nicotinamide adenine dinucleotide (NAD+) 663.11007 1.412 664.11782 cpd:C00003 -- -- Muramic acid 251.10116 1.315 252.10842 cpd:C06470 HMDB0003254 -- D-Sphingosine 299.28274 6.889 300.29009 cpd:C00319 HMDB0000252 -- 2'-O-Methyladenosine 281.11318 4.821 282.12043 -- HMDB0004326 -- 2'-Deoxyadenosine 251.10223 3.395 252.10951 cpd:C00559 HMDB0000101 -- L-Cystine 240.02428 1.253 241.03154 cpd:C00491 HMDB0000192 -- Sodium [dodecanoyl(methyl)amino]acetate 271.21488 7.536 272.22214 -- -- -- L-Ergothioneine 229.08884 1.295 230.09612 -- HMDB0003045 -- 5'-S-Methyl-5'-thioadenosine 297.0898 5.185 298.09708 cpd:C00170 HMDB0001173 -- DL-Tryptophan 204.09013 5.172 205.09741 cpd:C00806 HMDB0030396 -- 2-Aminoadipic acid 161.06902 5.013 162.07633 cpd:C00956 HMDB0302754 -- Indole-3-acetic acid 175.06356 5.712 176.07083 cpd:C00954 HMDB0302181 -- Pantothenic acid 219.11121 5.002 220.11848 cpd:C00864 HMDB0000210 -- α-Aspartylphenylalanine 280.10647 5.262 281.11374 -- HMDB0000706 -- Threonine 119.05866 1.291 120.06591 cpd:C00188 HMDB0000167 -- Biotin 244.08861 5.365 245.09586 cpd:C00120 HMDB0000030 -- Guanine 151.04962 2.466 152.0569 cpd:C00242 HMDB0000132 -- Pipecolic acid 129.0792 1.176 147.11301 cpd:C00408 HMDB0000070 -- Isoleucine 131.09503 5.447 132.10228 cpd:C16434 HMDB0033923 -- Adenosine 3'5'-cyclic monophosphate 329.05306 2.159 330.06034 cpd:C00575 -- -- Riboflavin 376.13894 5.341 377.14621 cpd:C00255 HMDB0000244 -- L-Histidine 155.06978 1.233 156.07706 cpd:C00135 HMDB0000177 -- DL-Arginine 174.11206 1.247 175.11929 cpd:C02385 HMDB0251511 -- L-Aspartic acid 133.03781 1.197 134.04508 cpd:C00049 HMDB0000191 -- 4-Hydroxybenzaldehyde 122.03697 0.3 123.04424 cpd:C00633 HMDB0011718 -- L-Glutamic acid 147.05367 4.874 148.06094 cpd:C00025 HMDB0000148 -- Indole-3-lactic acid 205.07431 5.541 206.08164 cpd:C02043 HMDB0000671 -- D-Glucosamine 179.07974 1.228 180.08698 cpd:C00329 HMDB0030091 -- D-(-)-Glutamine 146.06943 1.291 147.07672 cpd:C00819 -- -- L-Glutathione (reduced) 307.0842 1.738 308.09148 cpd:C00051 -- -- Methionine sulfoxide 165.04631 1.331 166.05359 cpd:C02989 HMDB0002005 -- Adenosine 267.0972 2.614 268.10448 cpd:C00212 HMDB0000050 -- L-Saccharopine 276.13264 1.277 277.13989 cpd:C00449 HMDB0000279 -- Cyclic ADP-ribose 541.06223 1.265 542.06951 cpd:C13050 HMDB0249529 -- Indole-3-acrylic acid 187.06367 5.175 188.0709 -- HMDB0000734 -- Tacrolimus 825.4511 5.285 413.7328 cpd:C01375 HMDB0015002 LMPK04000003 2-Amino-1,3,4-octadecanetriol 317.29297 6.43 318.30025 cpd:C12144 -- -- Hexadecanamide 255.25645 9.06 256.26372 -- HMDB0012273 LMFA08010009 1-Palmitoylglycerol 330.27723 9.233 353.2665 -- HMDB0245964 -- HET0016 228.12657 6.24 229.13385 -- -- -- 3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol 242.08081 5.647 243.08808 -- -- -- 2-Amino-1,3-octadecanediol 301.29829 6.857 302.30556 cpd:C00836 HMDB0242634 -- Isoquinoline 129.05807 5.727 130.06535 cpd:C06323 HMDB0034244 -- Valine 117.07937 1.621 118.08665 cpd:C16436 HMDB0000883 -- Anthranilic acid 137.04813 4.86 138.05538 cpd:C00108 HMDB0001123 -- 2-[(3S)-1-(2-Chlorobenzyl)-3-pyrrolidinyl]-5-methyl-1,3,4-oxadiazole 277.09555 5.294 295.12937 -- -- -- Quinoline 147.06871 5.797 148.07594 cpd:C06413 HMDB0033731 -- 3-(3,4-dihydroxyphenyl)propanoic acid 164.04769 2.258 182.08152 -- HMDB0000423 -- 5-cyano-3,4-dimethylthiophene-2-carboxamide 180.03609 1.433 181.04336 -- -- -- Bafilomycin B1 837.42631 4.978 419.72041 -- -- -- Kinetin 215.07995 5.054 216.08728 cpd:C08272 HMDB0012245 -- 2,4-Dimethylbenzaldehyde 134.07341 6.294 135.08069 -- HMDB0032142 -- Norharman 168.06915 5.301 169.07643 cpd:C20157 HMDB0012897 -- 3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 196.12151 0.461 197.12878 -- -- -- TMK 188.11624 1.428 189.12351 -- -- -- ERH 462.19067 5.034 463.19795 -- -- -- Cuminaldehyde 148.08897 6.577 149.09624 cpd:C06577 HMDB0002214 -- Stearamide 283.28796 9.864 284.29522 cpd:C13846 HMDB0034146 LMFA08010003 SPB 16:1;2O 271.25169 6.455 272.25909 -- -- -- Octadecanamine 269.30833 7.942 270.31561 -- -- -- 2-Hydroxybenzothiazole 151.00946 5.806 152.01674 -- -- -- Methyl palmitate 287.28251 6.517 288.28978 cpd:C16995 HMDB0061859 -- Choline 103.10024 1.337 104.10752 cpd:C00114 HMDB0000097 -- 6,7-dihydro-5H-dibenzo[d,f][1,3]diazepin-6-one 210.07973 6.368 211.08701 -- -- -- Glutamic acid 147.05337 1.303 148.06063 cpd:C00025 HMDB0060475 -- Styrene 104.06309 6.295 105.07036 cpd:C07083 HMDB0034240 -- 2-Hydroxyphenylalanine 164.04769 5.19 182.08154 -- HMDB0006050 -- 3-(3-pyridinyl)propanoic acid 151.06381 4.833 152.07096 -- -- -- Mirtazapine-d3 268.17892 6.025 269.1862 -- -- -- 3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 260.11653 0.429 261.12381 -- -- -- MJN110 461.0962 4.839 462.10348 -- -- -- Oxethazaine 467.31223 5.253 468.3195 cpd:C12552 HMDB0255980 -- Milbemycin A4 oxime 555.32763 5.494 556.33491 -- -- -- 5-amino-2-(dimethylamino)benzoic acid 163.06359 5.386 164.07093 -- -- -- 1-(3,4-dimethoxyphenyl)ethan-1-one oxime 177.07921 5.194 178.08649 -- -- -- TKK 375.24877 1.089 188.63166 -- -- -- Isorhapontigenin 258.08588 4.903 259.09321 -- HMDB0303171 -- Valylproline 214.13221 5.313 215.13949 -- HMDB0029135 -- Nitrosonornicotine 177.09236 6.029 178.09964 cpd:C16452 HMDB0041940 -- Phe-Phe 312.14755 6.04 313.15481 -- HMDB0013302 -- Trioxsalen 228.08254 5.76 229.08982 cpd:C09314 HMDB0015575 -- Thiamine 282.11544 4.819 265.11215 cpd:C00378 HMDB0000235 -- 2-Hydroxyhippuric acid 217.03775 5.903 218.04503 cpd:C07588 HMDB0000840 -- 4-{4-[(4-chlorophenyl)thio]-3-nitrophenyl}-2-methyl-1,3-thiazole 403.12607 5.486 404.13335 -- -- -- Triacanthine 203.11676 5.617 204.12407 cpd:C08435 -- -- Muscone 238.22987 9.235 239.23714 -- HMDB0034181 -- Acetyl-N-formyl-5-methoxykynurenamine 264.11148 4.654 265.11877 cpd:C05642 HMDB0004259 -- PMK 374.19603 5.312 375.20331 -- -- -- octadec-9-ynoic acid 262.22986 7.451 280.26369 -- -- -- N-Tetradecanamide 227.22514 8.225 228.23242 -- -- -- Testosterone 288.20878 6.487 289.21606 cpd:C00535 HMDB0000234 LMST02020002 4-(Diethylamino)benzaldehyde 177.1158 6.198 178.12298 -- HMDB0246302 -- DLK 374.21712 2.39 188.11586 -- -- -- 5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 243.18372 6.227 244.19099 -- -- -- Guanosine monophosphate 363.05867 2.116 364.06595 cpd:C00144 HMDB0001397 -- O-7460 500.29673 5.501 501.30401 -- -- -- 3-hydroxy-2-[5-nitro-2-(1-pyrrolidinyl)benzyl]propanenitrile 275.12748 5.236 276.13476 -- -- -- Dutasteride 528.22325 5.182 529.23053 -- HMDB0015258 -- RLH 407.23013 5.464 815.46759 -- -- -- 4-Hydroxypropranolol 275.14863 1.228 276.15591 -- -- -- p-Hydroxybenzaldehyde 122.0371 5.196 123.04438 cpd:C00633 HMDB0011718 -- Pilocarpine 208.12156 2.951 226.15535 cpd:C07474 HMDB0015217 -- RNK 416.2506 1.119 209.13258 -- -- -- Spermidine 128.13156 0.981 146.16534 cpd:C00315 HMDB0001257 -- Υ-L-Glutamyl-L-glutamic acid 276.09624 1.431 277.10351 cpd:C05282 -- -- 2,3-dihydroxypropyl 12-methyltridecanoate 302.24588 8.442 325.23516 -- -- -- Glycylproline 172.08519 4.893 173.09247 -- HMDB0000721 -- YKK 874.5283 5.215 438.27143 -- -- -- PPK 680.42322 5.059 341.21888 -- -- -- 4-cyclopropyl-6-methoxy-1,3,5-triazin-2-amine 166.08554 1.25 167.09297 -- -- -- Prostaglandin F2α-1-glyceryl ester 450.2637 6.421 451.27098 -- -- -- 5-[(10Z)-14-(3,5-dihydroxyphenyl)tetradec-10-en-1-yl]benzene-1,3-diol 434.24377 9.121 435.25104 -- -- -- N,N-Dimethyldecylamine N-oxide 201.20966 6.097 202.21694 -- -- -- (6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hept-6-en-1-one 337.16433 4.937 338.17144 -- -- -- N-cyclooctylurea 170.14223 5.819 171.1495 -- -- -- 11β-Hydroxyandrosterone 306.2196 6.796 307.22692 cpd:C14606 HMDB0002984 -- 7-(1-pyrrolidinyl)pyrimido[4,5-d]pyrimidin-4-amine 216.11147 4.903 217.11874 -- -- -- 6 β-Hydroxycortisol 778.38948 6.026 779.39676 -- -- -- SLK 346.22229 1.43 347.22948 -- -- -- Oxymorphone 301.1278 4.993 302.13509 cpd:C08019 HMDB0015323 -- 2-Phenylacetamide 135.06874 2.264 136.07602 cpd:C02505 HMDB0010715 -- PMH 405.14254 6.05 406.14982 -- -- -- Solanidine 397.33526 5.482 398.34254 cpd:C06543 HMDB0003236 LMST01150007 6-(Methylthio)purine 166.03033 1.649 167.03761 -- -- -- 7-(2-aminophenyl)heptanoic acid 243.12629 6.362 226.123 -- -- -- Dulcitol 182.07946 1.276 205.06869 cpd:C01697 HMDB0011632 -- 4-oxododecanedioic acid 284.12649 6.29 285.13377 -- -- -- 2-Hydroxycinnamic acid 146.037 2.233 147.04434 cpd:C01772 HMDB0002641 -- 3-amino-4-(propylamino)cyclobut-3-ene-1,2-dione 154.07439 0.598 155.08167 -- -- -- IMK 390.2275 5.055 391.23478 -- -- -- Resiniferatoxin 628.26524 5.155 629.27252 cpd:C09179 HMDB0242596 -- Rutarin 441.16905 4.946 442.17609 cpd:C09309 HMDB0030884 -- 3-hydroxy-3-(2-pyridylmethyl)indolin-2-one 258.10063 6.092 241.09734 -- -- -- Epinephrine 183.09003 5.009 184.09733 cpd:C00788 HMDB0000068 -- Quinine 151.09986 5.196 152.10726 cpd:C06526 HMDB0014611 -- 1-(1,8-dihydroxy-3,6-dimethyl-2-naphthyl)ethan-1-one 213.06423 5.128 214.07155 -- -- -- L-(-)-alpha-Amino-epsilon-Caprolactam 128.09535 5.412 129.10263 -- -- -- (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(propan-2-yloxy)oxane-3,4,5-triol 244.08858 4.317 245.09586 -- -- -- 1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one 336.13072 5.414 337.13799 -- -- -- Meperidine-d5 235.15761 6.187 253.19144 -- -- -- 13,14-Dihydro prostaglandin E1 338.24363 8.92 339.2509 -- -- -- 7-methyl-3-nitroimidazo[1,2-a]pyridine 199.03382 1.216 200.04109 -- -- -- WNK 892.44072 5.07 447.22764 -- -- -- 8-Isoprostaglandin F1β 373.2829 6.46 374.29018 -- -- -- Milbemycin A3 oxime 1126.58667 5.336 564.30061 -- -- -- N-Octyl-2-pyrrolidone 197.17833 6.919 198.18559 -- -- -- WLK 445.26224 5.425 891.53166 -- -- -- Diflorasone 410.18984 5.437 411.19794 -- HMDB0014368 -- MPH 383.16956 4.925 366.16645 -- -- -- Noroxycodone-d3 304.15426 5.316 305.16123 -- -- -- 4-Methylumbelliferyl glucuronide 352.07901 5.088 353.08629 cpd:C11584 HMDB0240464 -- 6-(3-hydroxybutan-2-yl)-5-(hydroxymethyl)-4-methoxy-2H-pyran-2-one 245.12454 6.516 246.13182 -- -- -- Oleoyl-L-alpha-lysophosphatidic acid 458.24085 5.176 497.20438 -- -- -- 6-Pentyl-2H-pyran-2-one 166.09995 5.712 167.10723 -- HMDB0031085 -- D-Ala-D-Ala 160.08514 1.389 161.09242 cpd:C00993 HMDB0244385 -- PLH 365.20774 4.88 183.61114 -- -- -- YLK 464.26352 5.481 465.27028 -- -- -- Indole 117.05826 0.55 118.06554 cpd:C00463 HMDB0000738 -- MNK 782.37207 5.109 392.19351 -- -- -- 5-[4-(4-methoxyphenoxy)phenyl]-1H-pyrazole 266.10939 5.048 267.11667 -- -- -- 2-Aminobenzenesulfonic acid 173.01462 2.45 174.02199 cpd:C06333 HMDB0304940 -- TNK 686.36178 4.789 344.18817 -- -- -- RQH 878.45066 5.24 440.2326 -- -- -- 2-Hydroxypropazine 211.14029 0.612 212.14757 -- -- -- PQH 724.34148 4.98 363.17802 -- -- -- DPK 340.17512 5.225 341.18239 -- -- -- N-α-L-Acetyl-arginine 216.12258 1.597 217.12986 -- HMDB0004620 -- (1R,2R)-trans-N-Boc-1,2-cyclohexanediamine 214.16833 6.421 215.17561 -- -- -- QPK 371.21868 5.198 372.22506 -- -- -- ANK 331.18787 5.357 663.383 -- -- -- Taurodeoxycholic Acid (sodium salt) 481.29071 5.009 241.65257 -- -- -- Progesterone 314.22492 6.993 315.2322 cpd:C00410 HMDB0001830 LMST02030159 Deoxycorticosterone 21-glucoside 492.27166 5.603 493.27894 -- -- -- Glu-Val-Phe 393.19023 5.692 394.19756 -- -- -- Vitexin 454.09023 5.264 455.09754 cpd:C01460 HMDB0259858 LMPK12110194 MAM2201 N-(5-chloropentyl) analog 389.15926 5.011 390.16668 -- -- -- 2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-4H-chromen-4-one 280.0487 7.412 281.05597 -- -- -- Stanozolol 328.24774 6.084 329.25502 cpd:C07311 HMDB0003116 -- 1,2-dihydroxyheptadec-16-yn-4-yl acetate 326.24555 7.025 327.25276 -- -- LMFA05000645 2-Aminoacetophenone 135.06856 0.012 136.07584 -- HMDB0032628 -- 5-(2,5-dihydroxyhexyl)oxolan-2-one 112.0505 2.046 113.05779 -- -- -- SKK 361.2331 1.079 181.62383 -- -- -- indoline-2-carboxylic acid 163.06354 0.488 164.07081 -- -- -- N(6)-OH-Me-Adenosine 297.11181 5.239 298.11873 -- -- -- LMK 390.22694 5.228 391.23433 -- -- -- TLK 360.23796 1.988 181.12626 -- -- -- 1,5-dimethyl-N-(4-morpholinobenzyl)-1H-pyrazole-3-carboxamide 332.18543 5 315.18212 -- -- -- 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol 257.23558 6.47 258.24286 -- -- -- RLK 415.29161 1.432 208.65308 -- -- -- Monolaurin 274.21461 7.655 257.21132 -- HMDB0245396 -- Urocanic acid 121.01665 1.745 139.05048 cpd:C00785 HMDB0000301 -- KPH 380.21778 1.264 191.11616 -- -- -- MMK 390.17565 1.264 391.18285 -- -- -- RPH 391.19924 5.222 392.20651 -- HMDB0014868 -- THJ2201 N-pentanoic acid metabolite 372.14368 6.001 373.15096 -- -- -- 1-{2-[(4-fluorophenyl)sulfonyl]ethyl}-4-(2-pyridinyl)piperazine 349.12559 5.04 350.13287 -- -- -- Sanguinarine 331.08425 4.888 332.09192 cpd:C06162 HMDB0029367 -- 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 264.14761 6.099 265.15489 -- -- -- 2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one 159.06867 0.6 160.07594 -- -- -- YNK 810.40923 5.068 406.21189 -- -- -- N1-[2-oxo-6-(1H-pyrrol-1-yl)-2H-chromen-3-yl]acetamide 286.09569 6.109 269.0924 -- -- -- EQH 394.16073 1.678 395.16801 -- -- -- WNH 455.19096 4.885 456.19824 -- -- -- (2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid 216.13651 6.085 217.14381 -- -- -- Skatole 114.04736 5.544 132.08117 cpd:C08313 HMDB0000466 -- HLK 198.12462 1.423 199.13194 -- -- -- KNK 388.2442 2.759 195.12937 -- -- -- ADP-ribose 559.07277 1.205 560.08 cpd:C00301 HMDB0001178 -- NKK 175.14416 2.177 389.25146 -- -- -- IRH 204.14129 5.197 447.24522 -- -- -- THJ2201 N-(5-hydroxypentyl) metabolite 376.17581 5.374 377.18219 -- -- -- Obscurolide A1 646.27719 5.083 324.14587 -- -- -- EKK 403.24405 1.099 202.6293 -- -- -- 2-({[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]imino}methyl)phenol 344.10133 5.797 345.10861 -- -- -- 3-Hydroxylidocaine 233.14178 6.526 251.17557 cpd:C16560 HMDB0060655 -- Choline Glycerophosphate 257.10165 5.227 240.09831 -- HMDB0252858 -- DL-5-Methoxytryptophan 252.11137 5.248 253.11857 -- -- -- TLH 738.40602 5.415 370.21054 -- -- -- VLH 405.18331 5.011 406.19058 -- -- -- LLK 372.27503 4.934 187.14479 -- -- -- APK 314.19589 3.372 315.20317 -- -- -- 4-(anilinomethylidene)-3-methyl-4,5-dihydroisoxazol-5-one 202.07458 5.871 185.07139 -- -- -- EPK 377.15919 5.045 378.1664 -- -- -- Aflatoxin G1 328.0586 6.037 329.06587 cpd:C16755 HMDB0030479 -- (4-nitrophenyl)(2,3,4,5,6-pentamethylphenyl)methanone 314.15964 5.104 315.16679 -- -- -- Lidocaine N-oxide 228.18662 6.218 251.17583 -- -- -- 5-oxo-1-[4-(trifluoromethyl)benzyl]pyrrolidine-3-carboxylic acid 287.07759 5.461 288.08486 -- -- -- 1-(2-chlorophenyl)-4-(2,4-dinitrophenyl)piperazine 344.06973 5.615 345.077 -- -- -- EMK 406.18606 4.997 407.19332 -- -- -- mesityl(piperidin-4-yl)methanone hydrochloride 231.16249 6.314 232.16977 -- -- -- NNK 748.37113 4.968 375.19284 cpd:C16453 HMDB0011603 -- L-Argininosuccinate 290.12294 5.467 291.13022 cpd:C03406 HMDB0000052 -- 1-[1,1'-biphenyl]-4-yl-3-piperidinopropan-1-ol 295.19015 5.11 296.19743 -- -- -- 3-hydroxy-2-(3-nitro-4-piperidinobenzyl)propanenitrile 289.139 1.24 290.14629 -- -- -- trans-Cinnamaldehyde 132.05774 6.287 133.06502 cpd:C00903 HMDB0258628 -- 4-(cyclohexylmethyl)-6-(2-thienyl)-2,3-dihydropyridazin-3-one hydrate 296.1014 4.851 297.10868 -- -- -- 6,7,8-trimethoxy-2H-chromen-2-one 236.06282 5.104 237.06977 -- -- -- Pyridostigmine 180.09018 4.324 181.09746 cpd:C07410 HMDB0014685 -- Inositol 158.08062 1.596 181.06984 cpd:C00137 HMDB0000211 -- Methyl cinnamate 162.06832 5.813 163.07556 cpd:C06358 HMDB0033833 -- 2-(1H-benzimidazol-2-yl)-N-[4-(benzyloxy)phenyl]benzamide 434.1811 5.377 435.18838 -- -- -- 1-(2,4-dihydroxyphenyl)-2-(3,5-dimethoxyphenyl)propan-1-one 340.07374 4.758 341.08101 -- -- -- D-Xylonic Acid 166.04829 4.816 371.05849 -- HMDB0059750 -- WLH 454.2402 5.006 455.24748 -- -- -- QNK 371.18324 5.088 372.19052 -- -- -- 2-(3,4-dimethoxyphenyl)-N-(4-morpholinophenyl)acetamide 373.2008 6.243 357.18155 -- -- -- N-[2-chloro-6-(trifluoromethoxy)phenyl]-2,2-dimethylpropanamide 295.05898 6.225 296.06626 -- -- -- 2-[(3S)-1-(3-Methoxybenzyl)-3-pyrrolidinyl]-1,3-benzothiazole 648.26163 5.116 325.13809 -- -- -- Phenyl[(3S)-3-(5-propyl-1,3,4-oxadiazol-2-yl)-1-pyrrolidinyl]methanone 285.14411 1.711 286.15139 -- -- -- ω-Hydroxynorfentanyl 266.16339 5.253 249.16011 -- -- -- SMK 346.17278 5.103 347.18005 -- -- -- UR-144 N-(5-hydroxypentyl) β-D-glucuronide 525.23899 5.235 526.24627 -- -- -- 1-(piperidinomethyl)-2-naphthol 241.14366 4.911 242.15094 -- -- -- HKK 411.26019 1.044 206.63737 -- -- -- 3,3-dimethyl-5-oxo-5-[(3-phenyl-1H-pyrazol-5-yl)amino]pentanoic acid 283.12838 1.244 284.13566 -- -- -- diethyl 2-{[(6-methyl-2-pyridyl)amino]methylidene}malonate 278.1306 4.852 279.13787 -- -- -- YPH 415.18635 5.9 416.19363 -- -- -- Morphine D3 288.15167 6.956 289.15894 -- -- -- 1-(3-phenylpropanoyl)-4-piperidinecarboxylic acid 261.1328 1.181 262.14007 -- -- -- SPB 17:1;2O 285.26702 6.569 286.27428 -- -- -- ethyl 5-methoxy-2-methyl-1-phenyl-1H-indole-3-carboxylate 309.13276 4.79 310.14046 -- -- -- KMH 187.10887 5.175 188.11596 -- -- -- Angiotensin IV 774.4194 5.753 775.42668 cpd:C15849 HMDB0001038 -- Kanosamine 219.0748 1.273 220.08205 cpd:C12212 -- -- 3-[4-(tert-butyl)anilino]-2-(3-thienylcarbonyl)acrylonitrile 310.11452 5.448 311.1218 -- -- -- Virginiamycin 525.24427 2.553 263.6294 cpd:C11299 HMDB0030520 -- LQH 396.20646 5.239 397.21373 -- -- -- Dihydrothymine 128.05862 0.065 129.0659 cpd:C00906 HMDB0000079 -- DNK 393.19091 5.135 376.18765 -- -- -- Enalaprilat 696.33785 6.02 349.1762 cpd:C11720 HMDB0041886 -- N-Desmethyltramadol 267.18121 6.277 250.1779 -- HMDB0061007 -- Prostaglandin E2-1-glyceryl ester 448.24788 6.555 449.25516 -- -- -- Physostigmine 275.16362 6.067 276.1709 cpd:C06535 HMDB0015116 -- QLH 396.21281 2.013 397.22008 -- -- -- (2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide 251.22507 8.027 252.23235 -- -- -- HRH 896.4654 5.368 449.24034 -- -- -- N1-(1-benzyl-4-piperidyl)-4-chlorobenzene-1-sulfonamide 342.11678 1.309 365.10608 -- -- -- Phenylpropiolic acid 146.0371 5.496 147.04437 -- HMDB0002359 -- N1-{4-[2-cyano-2-(4-nitrophenyl)vinyl]phenyl}acetamide 307.09626 5.395 308.10354 -- -- -- N,N'-di[4-(2,6-dimethylmorpholino)phenyl]thiourea 454.24339 4.879 455.25067 -- -- -- N-butyl-N'-[5-(tert-butyl)-1,3,4-thiadiazol-2-yl]urea 278.12038 5.384 279.12766 -- -- -- 6-Deoxy-D-glucose 164.06894 5.61 165.07622 cpd:C02522 -- -- 13-HPODE 312.23031 6.962 313.23744 cpd:C04717 HMDB0003871 LMFA02000034 2-Benzyl-5-[(3S)-1-isopropyl-3-pyrrolidinyl]-1,3,4-oxadiazole 271.16489 1.302 272.17208 -- -- -- 5,8-dihydroxy-10-methyl-5,8,9,10-tetrahydro-2H-oxecin-2-one 220.0676 6.178 221.07488 -- -- -- D-Homocysteine 135.03572 0.984 136.043 -- -- -- 2-[(3S)-1-Isopropyl-3-pyrrolidinyl]-1H-benzimidazole-5-carbonitrile 254.15059 3.511 293.11373 -- -- -- 7-(1H-pyrrol-1-yl)-5H-chromeno[2,3-b]pyridin-5-one 262.07447 6.549 263.08175 -- -- -- Cafestol 316.20375 7.177 317.21102 cpd:C09066 HMDB0035710 -- Clofencet-potassium 278.04953 1.329 279.05679 -- -- -- Bilirubin 584.26091 5.396 585.26818 cpd:C00486 HMDB0000054 -- Phenytoin 269.1168 5.804 270.12408 cpd:C07443 HMDB0014397 -- 6-(7-methyloctyl)-1H,3H,4H,6H-furo[3,4-c]furan-1-one 252.17038 6.92 253.17765 -- -- -- 3-(3,4-dimethylphenyl)-3,4-dihydro-1,2,3-benzotriazin-4-one 273.08602 4.899 274.0933 -- -- -- 1-allyl-4,5-diphenyl-2-(2-thienyl)-1H-imidazole 325.0964 5.413 343.13028 -- -- -- HNK 758.40385 1.424 380.2092 -- -- -- Norbuprenorphine 413.25372 6.175 414.261 -- HMDB0060546 -- Catharanthine 336.18006 4.907 337.18734 cpd:C09107 -- -- Limonin 452.18178 6.906 453.18906 cpd:C03514 HMDB0035921 -- N-[1-methyl-1-oxo-1-(2-thienyl)-lambda~6~-sulfanylidene]-N'-phenylurea 280.03094 5.482 281.03822 -- -- -- Dibutyl sebacate 314.24601 7.848 315.25329 -- HMDB0041220 -- GPK 322.16441 1.096 323.17169 -- -- -- 2-[(3S)-1-(2-Thienylmethyl)-3-pyrrolidinyl]-1,3-benzothiazole 300.07922 6.263 301.0865 -- -- -- 2-[1,1'-biphenyl]-4-yl-6-phenyl-1,3-benzoxazole 347.12666 6.478 348.13394 -- -- -- ELK 388.23266 4.515 389.23993 -- -- -- ENK 389.19151 2.014 390.19879 -- -- -- Tyramine 137.08435 5.366 155.11815 cpd:C00483 HMDB0000306 -- 1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]piperidine 244.08881 4.62 245.09608 -- -- -- EMH 397.14284 4.743 398.15012 -- -- -- Methyl dihydrojasmonate 226.1573 6.357 227.16458 -- HMDB0031740 -- 2-mercapto-5-methyl-6-propylpyrimidin-4-ol 184.06403 5.902 185.0713 -- -- -- Lenalidomide 281.07657 2.47 282.08385 -- HMDB0014623 -- 8,8-dimethyl-2-phenyl-4H,8H-pyrano[2,3-h]chromen-4-one 152.05311 4.729 305.11359 -- -- -- Lysope 14:0 425.25349 6.147 426.26077 -- -- -- 1,2-di(3,4-dimethoxyphenyl)diaz-1-ene 302.12301 2.407 303.13028 -- -- -- Gelsemine 322.16873 5.525 323.17601 cpd:C09207 -- -- Oleanolic acid 438.35054 6.66 439.35781 cpd:C17148 HMDB0002364 LMPR0106150004 (5E)-7-methylidene-10-oxo-4-(propan-2-yl)undec-5-enoic acid 269.19946 6.51 270.20695 -- -- -- 3-hydroxyquinuclidine-3-carbonitrile hydrochloride 152.09516 0.576 153.10243 -- -- -- 3-hydroxy-1,5-diphenylpentan-1-one 276.11129 0.543 277.11857 -- -- -- DL-Panthenol 205.13192 5.019 206.13924 -- HMDB0304820 -- AKB48 N-(4-fluorobenzyl) analog 403.20727 1.266 202.61106 -- -- -- Tryptophanol 190.11095 5.409 191.11822 -- HMDB0244977 -- (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol 284.12644 6.699 267.12315 -- -- -- 7-Methylguanine 183.07606 2.01 166.07269 cpd:C02242 HMDB0000897 -- Nicotinuric Acid 180.05389 1.422 198.08775 cpd:C05380 HMDB0003269 -- N-Methyldioctylamine 255.29276 7.413 256.30003 -- -- -- Pleuromutilin 416.19131 1.922 417.19858 cpd:C09169 -- -- 2-{[(4,5-dimethoxy-2-nitrophenethyl)imino]methyl}phenol 330.12329 6.806 331.13057 -- -- -- Lobeline 337.20068 5.808 338.20796 cpd:C07475 HMDB0039531 -- LNH 365.1707 4.887 366.17797 -- -- -- 4-oxo-4-[(1-phenylethyl)amino]but-2-enoic acid 236.1165 5.774 237.12362 -- -- -- 2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoic acid 240.07504 1.433 241.08223 -- -- -- KQH 411.22404 1.106 206.61929 -- -- -- 3-(3,4,5-trimethoxyphenyl)propanoic acid 222.0897 5.899 223.09698 -- HMDB0030254 -- (12Z)-9,10,11-trihydroxyoctadec-12-enoic acid 352.2234 6.303 353.23067 -- -- -- 6-benzyl-4-oxo-1,4-dihydropyridine-3-carboxamide 250.07462 5.488 251.0819 -- -- -- Diazepam-d8 292.12138 6.58 293.12866 -- -- -- 9-Oxo-ODE 312.23024 6.304 295.227 cpd:C14766 HMDB0004669 -- FNK 407.22056 5.733 408.22783 -- -- -- Benzamidine 120.06916 5.34 121.07643 cpd:C01784 HMDB0248970 -- 2-(14,15-Epoxyeicosatrienoyl) glycerol 394.26982 7.774 395.2771 -- HMDB0013651 -- (1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one 294.12571 6.583 295.13297 -- -- -- Biopterin 237.08526 1.273 220.082 cpd:C06313 HMDB0000468 -- Guanosine 3',5'-cyclic monophosphate 345.04826 4.784 346.05542 cpd:C00942 HMDB0001314 -- 2,4-dihydroxyheptadec-16-en-1-yl acetate 328.26163 7.48 329.269 -- -- LMFA05000640 CYM-5520 345.14831 6.131 346.15558 -- -- -- 5-methoxy-2-phenyl-4H-chromen-4-one 268.05557 2.153 291.04483 -- -- -- DGDG 15:0_15:0 881.60919 9.306 882.61647 -- -- -- 4'-propyl[1,1'-biphenyl]-4-carboxamide 239.13116 6.36 240.13844 -- -- -- IPH 365.20712 5.235 366.21474 -- HMDB0000228 -- (±)8-HEPE 318.21926 7.149 319.22654 -- -- -- Ethyl oleate 310.28747 10.095 311.29474 -- HMDB0034451 LMFA07010880 Cortisol 724.4229 6.295 725.43017 cpd:C00735 HMDB0000063 LMST02030001 1-benzyl-3-(2-methylphenyl)-3,7-dihydro-1H-purine-2,6-dione 332.12756 6.576 333.13483 -- -- -- JWH 412 N-(5-hydroxypentyl) metabolite 375.16424 5.036 376.17191 -- -- -- Bz-RS-ISer(3-Ph)-Ome 299.11628 6.156 317.15005 -- -- -- N-(1,3-benzodioxol-5-yl)-7-chloroquinolin-4-amine 298.04774 6.189 299.05502 -- -- -- N-(2-hydroxyethyl)-N'-(4-methylphenyl)thiourea 210.08055 6.091 211.08783 -- -- -- 4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole 192.07917 5.892 175.07579 -- -- -- Betulin 442.38152 7.813 443.38879 cpd:C08618 HMDB0036838 LMPR0106140005 3-Methoxy prostaglandin F1α 408.24938 6.736 409.25665 -- -- -- Aflatoxin B1 312.06256 6.141 313.06984 cpd:C06800 HMDB0006552 LMPK10000006 3-{[(3S)-3-(1,3-Benzothiazol-2-yl)-1-pyrrolidinyl]methyl}benzonitrile 319.11259 1.218 320.11989 -- -- -- Methylimidazoleacetic acid 140.0584 0.026 141.06568 cpd:C05828 HMDB0002820 -- Cinchophen 249.07943 6.444 250.08671 -- HMDB0250261 -- 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzoic acid 359.24625 8.282 342.24292 -- -- -- 3-phenyl-5-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,2,4-thiadiazole 296.03856 6.191 297.04584 -- -- -- N-Phenylacetylglutamine 264.11127 4.375 265.11862 cpd:C04148 HMDB0006344 -- Thymine 126.04307 0.085 127.05035 cpd:C00178 HMDB0000262 -- 3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 290.15198 6.101 291.15939 -- -- -- 3-hydroxy-6-methoxy-2-phenyl-4H-chromen-4-one 250.06304 1.473 251.07033 -- -- -- Linolelaidic Acid (C18:2N6T) 280.2406 7.372 281.24788 -- -- -- Mag (18:1) 356.29326 9.36 357.30055 -- -- -- Docosanamide 339.35088 11.368 340.35816 -- HMDB0000583 LMFA08010020 3-(1H-benzo[d]imidazol-2-yl)-6-ethyl-7-hydroxy-4H-chromen-4-one 306.10063 5.888 307.10791 -- -- -- 1-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one 204.1155 6.3 205.12278 -- -- -- RMH 464.19547 2.112 465.20275 -- -- -- 2-acetamido-3-(4-methoxyphenyl)propanoic acid 255.11069 5.087 256.11814 -- -- -- Indirubin 131.03724 6.538 132.0446 -- HMDB0240743 -- 6-(Dimethylamino)purine 163.08656 4.711 164.09366 -- HMDB0000473 -- NPK 357.20607 5.579 358.21335 -- -- -- TQH 384.16988 6.016 385.17715 -- -- -- Ginsenoside Rg3 806.48027 7.819 807.48755 cpd:C20778 HMDB0039546 LMPR0106080010 Safrole 162.06841 6.599 163.07577 cpd:C10490 HMDB0033591 -- N-(5-acetamidopentyl)acetamide 208.12163 0.543 209.1289 -- -- -- J147 350.1237 4.833 368.15752 -- -- -- Isopropyl myristate 287.28263 6.89 288.28991 -- HMDB0040392 -- 1-(7-methoxy-2-oxo-2H-chromen-8-yl)-3-methyl-2-oxobutyl acetate 340.08881 4.583 341.09609 -- -- -- 4,5-diphenyl-1,3-oxazole-2-thiol 253.05649 1.452 254.06377 -- -- -- (11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid 310.21236 7.218 311.21964 -- -- -- Epigallocatechin 612.15306 2.08 307.08381 cpd:C12136 HMDB0038365 LMPK12020004 10-Nitrolinoleate 307.21269 7.319 308.21996 cpd:C13800 HMDB0005049 -- Palmitoleic Acid 276.20885 7.136 277.21599 cpd:C08362 HMDB0003229 LMFA01030056 2-Naphthol 144.05779 5.852 145.06506 cpd:C11713 HMDB0012322 -- (3S,9aS)-3-benzyl-octahydro-1H-pyrido[1,2-a]pyrazin-1-one 266.13799 1.959 267.14526 -- -- -- WKK 230.1382 2.211 231.14548 -- -- -- Oleamide 281.27219 11.362 282.27947 cpd:C19670 HMDB0002117 LMFA08010004 Methanandamide 361.29851 8.593 362.30579 -- HMDB0243685 -- (4-benzoylpiperidino)[4-(tert-butyl)phenyl]methanone 371.1863 6.635 372.19357 -- -- -- Oleoyl ethylamide 309.30348 11.363 310.31075 -- -- -- 1-Methylguanine 165.06546 4.115 166.07274 cpd:C04152 HMDB0003282 -- Benzamide 121.05074 1.176 243.10873 cpd:C09815 HMDB0004461 -- LPC 16:0-SN1 495.33352 9.688 496.3408 -- -- -- SPK 330.19094 1.815 331.19822 -- -- -- Acetylcarnitine 203.11623 5.95 204.12354 cpd:C02571 HMDB0240773 LMFA07070060 Bisphenol M 363.22037 7.061 364.2277 -- -- -- 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid 246.10501 5.05 247.11229 -- -- -- 3-N-Methyl-L-histidine 187.09494 5.086 375.19675 cpd:C01152 HMDB0000479 -- 1-(6-methyl-3-pyridyl)ethan-1-one O1-ethyloxime hydrochloride 178.11087 6.586 179.11815 -- -- -- N1-cyclooctyl-4-hydroxy-1-piperidinecarbothioamide 270.17374 6.638 271.18102 -- -- -- 2-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,2,3,4-tetraazole 326.13695 9.303 327.14423 -- -- -- ALK 330.22729 2.789 331.23457 -- -- -- Taurochenodeoxycholic Acid (sodium salt) 521.27953 7.24 522.28679 -- -- -- Shikonin 310.07798 2.214 311.08526 cpd:C17412 -- -- Creatine 131.06902 2.717 132.07629 cpd:C00300 HMDB0000064 -- Desoxycortone 330.21983 6.535 331.2272 cpd:C03205 HMDB0000016 -- 7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2H-chromen-2-one 298.15709 6.724 299.1644 -- -- -- 17alpha-Ethinyl estradiol 296.17771 6.79 297.18503 cpd:C07534 HMDB0001926 LMST02010036 Pyridoxamine 5-phosphate 231.03011 1.007 249.06396 cpd:C00647 HMDB0001555 -- 5-Hydroxymethyluracil 142.03786 0.036 143.04514 cpd:C03088 HMDB0000469 -- 5-Methyl-2'-deoxycytidine 241.10662 1.446 242.11389 cpd:C03592 HMDB0002224 -- (1E)-5-hydroxy-1,7-diphenylhept-1-en-3-one 320.14146 6.351 303.13814 -- -- -- 6-Methylquinoline 143.0737 0.834 144.08098 -- HMDB0033115 -- N,5-diphenyl-1,3,4-oxadiazole-2-carboxamide 265.08147 1.172 266.08875 -- -- -- 23-Nordeoxycholic acid 378.27517 9.438 379.28244 -- -- -- Pyroglutamic acid 129.04019 5.921 130.04747 cpd:C01879 HMDB0000267 -- 2-phenyl-2,4,6,7-tetrahydrothiino[4,3-c]pyrazol-3-ol 232.06986 1.47 233.07714 -- -- -- KKK 402.29631 1.049 202.15543 -- -- -- N,N-Diethyldodecanamide 255.25661 9.793 256.26388 -- -- -- Veratramine 409.29508 6.723 410.30236 cpd:C10829 HMDB0259781 -- Prostaglandin E1 354.23979 7.032 337.23703 cpd:C04741 HMDB0001442 LMFA03010134 5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-ol 273.0284 1.76 274.03568 -- -- -- 19-Nortestosterone 274.19333 6.725 275.20061 cpd:C07254 HMDB0002725 LMST02010044 9-Aminoacridine 194.08489 5.549 195.09216 -- HMDB0247578 -- 4-acetyl-4-(ethoxycarbonyl)heptanedioic acid 256.09484 8.81 257.10211 -- -- -- S-(5-Adenosy)-L-Homocysteine 384.12258 2.346 193.06857 -- -- -- 8-Aminooctanoic acid 159.12624 5.911 142.12296 -- HMDB0247418 -- ethyl 2-cyano-3-[(2-oxoazepan-3-yl)amino]acrylate 251.12746 1.275 252.13474 -- -- -- 1,7-bis(4-hydroxyphenyl)heptan-3-one 280.14668 6.854 281.15395 -- -- -- DL-3,4-Dihydroxyphenyl glycol 170.0583 0.553 171.06558 -- -- -- Deoxycytidine 227.09087 2.167 228.09813 cpd:C00881 HMDB0000014 -- 3-[(4-chlorobenzyl)thio]-4-methyl-5-undecyl-4H-1,2,4-triazole 393.20091 3.516 394.20819 -- -- -- 1,4-dihydroxyheptadec-16-en-2-yl acetate 310.25091 7.135 311.25819 -- -- LMFA05000641 (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid 208.07374 8.663 191.07036 -- HMDB0034315 -- 5-Hydroxyindole-2-carboxylic acid 177.04291 1.351 178.0502 -- -- -- LPC 18:1-SN1 521.34911 9.854 522.35639 -- -- -- bicyclo[2.2.2]oct-2-en-1-yl 4-methylbenzene-1-sulfonate 278.09459 6.733 279.10187 -- -- -- L-Methionine Methyl Ester 163.06702 1.788 164.07435 -- -- -- Boldione 284.17767 6.781 285.18492 -- HMDB0003422 -- cis-7-Hexadecenoic Acid 254.22497 6.241 255.23239 -- -- -- (3R)-8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one 273.0967 1.074 274.10397 -- -- -- Nicotinamide N-oxide 138.04285 0.026 139.05013 -- HMDB0002730 -- AL 8810 Methyl ester 438.21238 3.01 439.21966 -- -- -- YLH 414.18968 5.014 415.19696 -- -- -- 2-Aminobenzenesulfonamide 172.03093 2.434 173.0382 -- -- -- 5'-Deoxy-5'-(Methylthio)Adenosine 297.08935 7.522 298.09663 cpd:C00170 HMDB0001173 -- Estradiol Benzoate 376.20529 4.812 189.10992 cpd:C13444 HMDB0251961 -- N-(9-oxodecyl)acetamide 502.25504 2.277 252.1348 -- -- -- EPH 363.15816 1.82 364.16544 -- -- -- 2,5-bis(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-3-ol 764.27594 2.969 383.14525 -- -- -- 2-Methoxyestradiol (2-MeOE2) 302.18704 6.986 303.19432 -- -- -- Adrenosterone 300.1726 6.284 301.17988 cpd:C05285 HMDB0006772 LMST02020126 All trans-Retinal 284.21439 6.842 285.22167 -- -- -- Bicyclo prostaglandin E2 334.21315 6.614 335.22043 -- HMDB0249187 -- Deoxyinosine 252.08602 1.442 253.09329 cpd:C05512 HMDB0000071 -- N,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine 328.07825 3.296 329.08553 -- -- -- DRH 426.19404 5.292 427.20132 -- -- -- Palmitoylethanolamide 299.28215 6.571 300.28995 cpd:C16512 HMDB0002100 LMFA08040057 1-Methylhistidine 169.08542 2.167 187.11926 cpd:C01152 HMDB0000001 -- Sodium Dehydrocholate 424.2227 7.993 425.22998 -- -- -- (2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide 315.2177 7.133 316.22498 -- -- -- N-Acetylhistamine 153.09026 4.65 307.18768 cpd:C05135 HMDB0013253 -- 4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid 222.08904 0.962 223.09632 -- -- -- INH 382.19775 7.418 383.20502 -- HMDB0015086 -- QKK 402.26004 1.097 202.1373 -- -- -- 3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 250.13158 2.645 233.12823 -- -- -- UDP 404.00312 4.808 405.01041 cpd:C00015 HMDB0000295 -- 1-(4-chlorophenyl)-2-phenylethan-1-one 230.0433 4.424 253.03273 -- -- -- DGMG (18:2) 678.38114 1.825 340.19785 -- -- -- Dehydrocholic acid 402.24001 1.499 202.12728 cpd:C13154 -- LMST04010106 Hydrocortisone 362.2083 6.831 363.21506 cpd:C00735 HMDB0000063 -- 2-[(butylamino)(imino)methyl]-1-oxohydrazinium-1-olate 182.07791 1.913 183.08519 -- -- -- gamma-Glutamylleucine 260.13779 5.294 261.14506 -- HMDB0011171 -- Ethylmalonate 132.0428 4.982 115.03954 -- HMDB0000622 -- L-Leucyl-L-Alanine 202.13211 1.536 203.1394 -- HMDB0304783 -- Pantetheine 278.1301 5.282 279.1377 cpd:C00831 HMDB0003426 -- 2-Mercaptobenzothiazole 166.98665 5.888 167.99393 cpd:C14437 HMDB0030524 -- gamma-Glutamylmethionine 120.06913 4.688 279.10141 -- HMDB0034367 -- Phe-Pro 262.13215 0.654 245.12886 -- HMDB0011177 -- Leucylproline 228.14763 5.545 229.15491 -- HMDB0011175 -- Methionine 132.02478 5.181 150.05858 cpd:C00073 HMDB0033951 -- Asp-Phe methyl ester 294.12187 5.536 277.11858 -- -- -- 5-Hydroxyindole 133.05313 5.421 134.06042 -- HMDB0059805 -- 2-{2-oxo-2-[(2-oxo-3-azepanyl)amino]ethoxy}acetic acid 244.10632 4.975 245.11359 -- -- -- 3'-Dephospho-CoA 687.15054 4.988 688.15787 cpd:C00882 HMDB0001373 -- Gamma-Glu-Leu 260.13763 3.027 261.1449 -- HMDB0011171 -- Estrone 292.14278 2.063 310.1766 cpd:C00468 HMDB0000145 LMST02010004 Minocycline 457.18586 6.243 458.19313 cpd:C07225 HMDB0015152 LMPK07000002 N4-Acetylcytidine 285.09651 5.228 286.10372 cpd:C22293 HMDB0005923 -- Gly-Tyr-Ala 309.13283 5.237 310.13978 -- -- -- Tauroursodeoxycholic acid 499.29698 5.502 500.30425 cpd:C16868 HMDB0000874 LMST05040015 2-Methylpentanedioic acid 146.05833 4.984 147.0656 -- HMDB0000422 -- N-Acetyl-DL-phenylalanine 207.08976 5.989 208.097 cpd:C11341 HMDB0255056 -- Pyridoxamine 168.08777 1.195 191.07695 cpd:C00534 HMDB0001431 -- Acetylcysteine 163.03059 1.393 146.02728 cpd:C06809 HMDB0001890 -- Prolylleucine 228.14722 6.204 229.15449 -- HMDB0253028 -- gamma-Glutamyltyrosine 310.11727 4.939 311.12471 -- HMDB0011741 -- 2-Phenylglycine 151.06358 1.829 134.06035 -- HMDB0002210 -- Octopamine 153.07914 5.514 324.19211 cpd:C04227 HMDB0004825 -- Methyl 3-indolyacetate 189.07912 5.911 190.08638 -- -- -- Lysops 22:5 571.28929 5.12 594.27856 -- -- -- L-Glutamate 147.05331 10.956 148.06059 cpd:C00025 HMDB0060475 -- N-Formylkynurenine 236.08003 2.586 237.08731 cpd:C02700 HMDB0060485 -- L-cysteine 121.02014 1.336 122.02741 cpd:C00097 HMDB0000574 -- Gly-Tyr 238.09561 3.922 239.10289 -- HMDB0304778 -- N-Acetyl-L-leucine 173.10554 5.561 174.11284 cpd:C02710 HMDB0011756 -- L-Asparagine 132.05381 1.294 133.06108 cpd:C00152 HMDB0000168 -- DL-m-Tyrosine 181.07432 5.167 182.0816 -- -- -- S-(Methyl)Glutathione 321.10038 6.372 304.09708 -- -- -- Phenylglyoxylic acid 150.03201 2.451 151.03928 cpd:C02137 HMDB0001587 -- 4-Methylvaleric Acid 116.08413 5.811 117.09141 -- HMDB0000689 -- Quinoline-4-carboxylic acid 173.04802 5.778 174.0553 cpd:C06414 HMDB0257047 -- Thr-Leu 232.14284 4.959 233.15014 cpd:C20165 HMDB0259044 -- N-Acetyl-L-histidine 197.08049 1.429 198.08777 cpd:C02997 HMDB0032055 -- 5-Methyl-dl-tryptophan 218.10604 5.346 219.11336 -- -- -- Cys-Gly 178.04152 1.447 179.04881 cpd:C01419 HMDB0257594 -- Feruloyl Putrescine 264.14772 5.515 265.155 cpd:C10497 -- -- (5-L-Glutamyl)-L-Amino Acid 218.09073 1.408 219.09803 cpd:C03740 -- -- 2-(Formylamino)Benzoic Acid 165.04323 5.059 166.0504 -- HMDB0004089 -- L-Kynurenine 208.08524 4.666 209.09257 cpd:C00328 HMDB0000684 -- Asp-Glu 262.08054 1.414 263.08782 -- HMDB0028752 -- 1-Methylguanosine 297.10774 3.56 298.11502 cpd:C04545 HMDB0001563 -- D-Pantethine 554.24606 5.448 555.25335 -- HMDB0003828 -- 2-Phenylpropionic acid 150.0683 5.814 151.07558 -- HMDB0011743 -- L-Ornithine 132.09025 1.233 133.09751 cpd:C00077 HMDB0000214 -- Undecanedioic acid 216.13663 5.653 217.14391 -- HMDB0000888 LMFA01170007 H-Gly-Pro-OH 172.08499 5.226 155.08168 -- -- -- 12-Oxo phytodienoic acid 292.2027 6.895 293.20998 cpd:C01226 -- -- 3-(2-Naphthyl)-D-Alanine 215.09502 6.2 216.10232 -- -- -- 2,6-Dihydroxypurine 152.03362 2.47 153.0409 cpd:C00385 HMDB0000292 -- MAG (18:3) 352.26159 7.193 353.26891 -- -- -- L-Carnitine 161.10468 1.561 361.17245 cpd:C00318 HMDB0000062 -- Cytidine 5'-Monophosphate-N-Acetylneuraminic Acid 614.14873 4.752 615.15601 cpd:C00128 HMDB0001176 -- L-Cysteine-glutathione gisulfide 426.08872 1.382 427.09601 -- -- -- Asaraldehyde 196.07377 6.265 197.08105 -- HMDB0029648 -- Vitamin B2 376.13926 4.963 377.14654 cpd:C00255 HMDB0000244 -- Kojic acid 142.02683 6.352 143.03411 cpd:C14516 HMDB0032923 -- N-Acetyl-L-carnosine 268.1218 5.268 269.12907 -- -- -- Cytidine-5'-monophosphate 323.05244 1.423 306.04916 cpd:C00055 HMDB0000095 -- 3-Methoxytyramine 167.09505 5.441 185.12887 cpd:C05587 HMDB0000022 -- Glu-Glu 276.09615 4.693 277.10342 cpd:C01425 HMDB0028818 -- Valproic acid 144.11472 6.133 327.19257 cpd:C07185 HMDB0001877 LMFA01020291 Folic acid 441.1394 4.616 459.17325 cpd:C00504 HMDB0000121 -- 13-Hpotre(R) 310.21441 6.677 311.22168 -- -- -- alpha-Benzylsuccinic acid 208.07387 5.898 191.07063 cpd:C09816 -- -- DY131 311.16343 5.722 312.17071 -- -- -- DL-Citrulline 175.09599 1.328 176.10331 cpd:C00327 HMDB0250742 -- 13(S)-HOTrE 294.21973 6.895 295.22703 cpd:C16316 -- -- N-METHYL (-)EPHEDRINE 179.13129 6.103 180.13856 -- -- -- N-P-Coumaroyl Spermidine 291.1949 6.246 292.20218 -- -- -- Adenosine 5'-Diphosphate 427.03044 5.049 428.03772 cpd:C00008 HMDB0001341 -- Epinephrine bitartrate 333.10658 1.942 334.11391 -- HMDB0000068 -- 3-Indoleacrylic acid 187.06359 10.95 188.07086 -- HMDB0000734 -- N-acetyl-D-glucosamine 221.09026 1.273 222.09746 cpd:C00140 HMDB0000215 -- LysoPC 10:0 411.23717 6.127 412.24421 -- -- -- Allantoin 158.04328 2.272 159.05056 cpd:C01551 HMDB0000462 -- 5-Hydroxyindole-3-acetic acid 209.0695 4.814 210.07686 cpd:C05635 HMDB0000763 -- Palmitic Acid 273.26723 9.346 274.27451 cpd:C00249 HMDB0000220 LMFA01010001 L-Alanyl-L-Lysine 217.14317 1.187 218.15045 -- HMDB0028692 -- 1-Methyladenosine 281.11142 1.35 282.11869 cpd:C02494 HMDB0003331 -- Leu-Pro 228.14764 1.223 229.15492 -- HMDB0011175 -- Sebacic acid 202.12105 5.634 203.12834 cpd:C08277 HMDB0000792 LMFA01170006 Sodium cholate 430.26988 5.335 431.27716 -- -- -- Carnosine 226.10691 1.324 227.11412 cpd:C00386 HMDB0000033 -- Tetrahydrocorticosterone 350.24561 6.781 351.2529 cpd:C05476 HMDB0000268 LMST02030100 Gly-Phe 222.10062 5.812 223.10789 -- HMDB0028848 -- Cyclocytidine 225.07525 1.63 226.08253 cpd:C13112 -- -- P-Aminohippuric Acid 194.06982 5.23 195.07713 -- HMDB0001867 -- Alanyltyrosine 252.11131 3.932 253.11859 -- HMDB0028699 -- UMP 324.03642 1.854 325.04359 cpd:C00105 HMDB0000288 -- 2-deoxyglucose-6-phosphate 244.03516 5.366 245.04243 -- -- -- P-Coumaroyl Agmatine 276.15817 5.013 575.30432 cpd:C04498 -- -- Flavin Adenine Dinucleotide 785.15934 4.944 393.58694 cpd:C00016 HMDB0252293 -- L-Dihydroorotic Acid 158.03302 1.554 159.0403 cpd:C00337 HMDB0003349 -- 5-Methylcytosine 125.05907 6.518 126.06635 cpd:C02376 HMDB0002894 -- 11-Ketoetiocholanolone 304.20317 6.145 327.19201 cpd:C14552 HMDB0006031 LMST02020123 S-Lactoyglutathione 379.10424 2.773 380.11152 cpd:C03451 -- -- METABOLITES_END #END