#METABOLOMICS WORKBENCH Sherry99_20250904_021924 DATATRACK_ID:6379 STUDY_ID:ST004204 ANALYSIS_ID:AN006991 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 NEGATIVE 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 2-Hydroxycaproic acid 387519348.2 690651809.3 630449245 821321658.4 1587036284 1043924966 1144846912 874491998.1 705367591.3 696213317.8 953153688.1 837204391.7 5219959832 6030903622 7074091181 trans-Cinnamic acid 161183550 140278280.6 16056589.94 200504577.1 129565539.6 59507812.14 124963251.4 101305107.9 134117053.5 126331164.9 169773478 147480902 1292467750 1292136083 1299737334 N-Acetyl-L-phenylalanine 860423560.2 881953486.2 745100065.4 19267419.64 98963623.18 92100813.35 97021381.02 86346550.84 187593906.2 200686913.1 213589522.6 228150047.1 1335493861 1360755850 1340460076 N-Acetyl-D-alloisoleucine 196784114.5 171340170 128234674.6 191790037.8 215471597.5 217620634.4 231409261.5 225038128.5 264750648.2 226971677.6 259141681.7 235301852.5 1273222366 1293296390 1358646875 Guanosine monophosphate (GMP) 714885.049 767069.7645 1119935.491 821601.9675 6364790.192 6211963.373 6251159.92 8162322.85 5516440.412 3128298.974 940667.3576 3397263.104 762332970.5 761858985.2 795380125.5 2-Hydroxyvaleric acid 44179354.4 48472979 43902356.07 56653291.31 303759879.6 113987101.1 164920814.7 107274251.3 121807753.9 135712572.2 177912910.2 198190427.7 319728897.2 299393146.7 295801428.8 3-Phenyllactic acid 2742617039 8600744304 5911303289 2612313434 14703979093 5064590629 94140286.01 3728289183 2726600010 3413414513 5037172310 4085384404 2592894795 1860943775 3034083360 Cholic acid 14494566.94 15480960.85 23711558.18 14593497.28 12822300.01 11826241.49 22028314.86 17628586.92 13204977.56 13304752.42 12211802.31 16440457.49 302426536.6 310035924.7 307096293.9 Coenzyme A 1550396532 1949993156 1027231450 2467839814 652619187.8 343515063.9 460546346 241938305.8 1886211057 925513145.1 1234505371 848010805.3 8370920.573 7342887.941 7595735.671 (2R)-2,3-Dihydroxypropanoic acid 33295367.62 34234087.99 22204228.34 32206294.86 190590824.3 70040145.24 76174753.82 66747536.01 57460910.12 47946326.58 42486545.21 43426416.7 123187464.7 106372485.3 102995570.8 Hippuric acid 10053065.46 8181016.98 5097967.21 7401640.051 14671619.89 22568480.97 26536430.37 26448200.58 27334122.55 20906766.39 23045269.16 19335273.62 39440772.69 48348776.23 47972956.67 DL-4-Hydroxyphenyllactic acid 1187281561 2931616221 2501192614 3667145803 5049357672 2797280064 2358390076 1333595633 937358245 1087727891 1655675117 1299932212 2880227758 2886757622 2918612645 trans-Aconitic acid 15372408.86 15756389.51 10371871.84 12543278.06 946518.4677 1156406.7 1183157.957 1215387.933 8719301.826 11366357.89 939044.1333 12863505.11 169113932.3 175463732 189676268.9 D-(-)-Mannitol 21540274.5 52229662.47 136469220.2 13528935.02 57215207.23 48622422.71 70443835.6 143805063.6 210655321.4 233700153 9557130.354 51204413.19 67670285.87 65494785.48 62710959.91 2-Isopropylmalic acid 93303297.04 71673381.81 49190987.03 64488703.01 78202932.03 100748020.7 84729302.3 87964423.33 171566435.9 147853691.9 141286399.5 124701892.9 154877544.6 143445261.9 153248987.5 D-Alanyl-D-alanine 5642672.173 4595868.28 4643671.364 5566675.975 192107685 184020999.1 157440553.8 241268064.4 226919926.9 179062444.4 10443096.67 144354193.5 39386106.75 37824584.43 37334672.25 Ethyl myristate 166366902.6 100262473.9 60913767.58 87452300.64 44245147.13 43207283.81 127158328.4 96798265.71 109645683.7 87432968.67 93268479.76 85786814.02 58073069.96 70332776.02 65607885.86 Citric acid 11826110.08 20258835.03 9036163.527 9587497.255 10720040.21 9077427.85 11760352.95 11338628.79 18170701.83 27532844.16 5956170.098 13930189.85 45843274.14 45403028.24 50245976.86 Fumaric acid 11495302.92 9704323.217 6988013.038 9492165.821 32740885.79 33212725.35 30126990.51 48057988.63 39128708 32364107.03 130830415.1 24456604.69 77913750.28 81704603.85 86659936.51 2-Deoxyribose 5-phosphate 205021.9013 236444.1487 152784.2564 230800.7341 416386.3671 476022.7422 481290.9549 484535.6077 428745.0106 376439.9133 141767313.5 361037.8739 207652.3157 223894.1646 227770.1432 D-(-)-Fructose 5585768.405 5697550.716 3690638.556 8204426.266 16411098.15 9958569.876 12708866.58 1562635.616 9944959.682 8447336.311 4724475.374 7246490.52 40591307.37 36361509.87 44531020.12 Dodecanedioic acid 59462713.22 32075775.66 42826869.88 46793103.07 187954335.6 200064812.2 202091524.6 159514865.7 173364748.3 123279302.8 179338161.8 112333328.6 55582645.05 56516405.76 59402636.26 Sucrose 2421944.644 2073393.4 1859084.394 16971278.15 67655222.15 5541734.008 8045698.353 7754834.092 7192404.76 4042156.339 422998.3032 3302877.447 8141185.322 8121802.343 7252115.687 N-α-Acetyl-L-asparagine 232342347.7 186057433.9 93563014.36 122714323.5 127283231.5 122369017.1 129456493.6 121080905.5 130989373.4 121736304.5 141880390.8 113409628.6 58887126.27 68367963.22 71541363.77 Isopentenyl pyrophosphate 27210812.25 2965281.189 832643.4605 923225.2947 1811063.305 106722703.3 58908026.88 70596472.81 56651599.77 67110189.89 12819466.84 49543238.69 26350944.32 46010953.52 35162950.19 N-Acetylaspartic acid 10590428.24 11199343.15 8183146.129 11597672.33 24276096.34 26188060.69 27338136.84 29299082.6 26479983.91 24168919.75 162203791.6 25996601.53 21012499.81 23468633.9 23027789.79 Jasmonic acid 7260861.926 8173229.067 3321458.785 8021953.475 103982935 106593999.9 105928955.5 98979591.98 40866033.8 19428838.46 23357754.66 22994672.86 9267385.902 9902478.767 9844988.644 Acetyl-CoA 121514465.9 222287638.1 312103042.7 907647879.2 86911354.27 47880934.67 86880133.6 40332136.36 386715070.1 52938066.71 900123650.2 227966532.2 32420650.64 27956349.65 28147299.58 Glycoursodeoxycholic acid 9443757.445 8815257.759 647268.2698 10020841.4 18247166.69 15224826.59 19565539.26 17907943.56 20955105.8 18023807.15 17669017.52 16715711.41 4715255.596 5354283.928 4892914.157 UDP-N-acetylglucosamine 1213128.924 920471.806 593931.7738 962362.9824 1915838.588 2245201.209 2314702.416 2628766.42 1811122.546 1718301.988 1513553.043 1669868.325 31319943.69 21109624.08 19387452.97 Uridine monophosphate (UMP) 3557370.236 3440260.697 3001934.264 4484426.082 36917995.85 44748939.29 44673889.14 54805004.72 28458947.53 27897054.6 3321176.035 29689226.44 16654553.56 16047434.6 17430179.28 Testosterone sulfate 1085288.301 1128094.832 901195.5116 1052736.924 2508306.395 2137570.617 2313582.164 2168786.488 1936519.206 1630676.322 47560376.02 1377040.624 1491741.153 1334691.027 1273753.054 Thymidine 5'-monophosphate 487358.0906 480955.7744 556185.1593 456603.0494 22853428.56 27208050.82 15667719.95 26227302.59 11171363.5 5900417.867 955689.7057 6122955.698 14926601.58 14151831.78 14750081.14 D-Glucose 6-phosphate 8829787.535 7660496.776 6320574.225 6144879.691 14220958.38 17095773.22 9583612.878 12131926.85 8343500.386 7988948.942 555386.7538 10571561.74 5600884.917 6385771.982 5873357.433 Uridine 5'-diphosphogalactose 596204.8955 572925.4054 403416.5146 535216.0389 1127439.239 1362563.268 1451656.836 1399583.415 1226101.206 1094460.789 1266158.711 1037581.839 9509974.2 8807725.865 8784409.964 N-Acetyl-1-aspartylglutamic acid 14544521.2 7601045.534 6227058.38 4349403.518 1605813.218 1519849.886 1402833.322 1335638.988 3413763.802 8700040.529 5476683.029 10664086.17 1534521.221 1480190.016 1339541.123 D-ribose 5-phosphate 3400957.114 3786769.973 4431645.668 2956012.025 2593813.344 2699056.183 871207.7748 3603410.925 5378498.362 10497712.92 863409.0665 3426959.968 7906982.372 7391409.159 7202985.137 Inosine-5'-monophosphate (IMP) 709960.1264 682238.9356 472171.6619 626064.8587 1346185.224 1719398.212 1729878.305 1666622.374 1466692.695 1323659.269 1371291.786 1246953.657 3261493.786 3349177.121 3586104.591 N-Acetyl-L-tyrosine 11614574058 10031177051 5822545015 9621141759 26304301.92 17337361.44 16272177.51 8060283.174 1363262303 1774633960 1958338872 1640006743 491823337 506194401.4 509496178.2 N-Acetyl-DL-tryptophan 2194194060 2138022000 1340035525 2220034281 75726436.59 45556211.67 60635500.47 87098939.72 484738938.9 534848766.7 560655191.9 454886352.4 194675445.7 210796431.3 207895638.5 5-Hydroxytryptophan 221328244.7 123436550.3 109126421.5 129306129.8 34604526.96 41400746.85 31479533.03 28561769.39 105892522.3 146486489.3 158399281.1 144236300.1 24679127.37 24342518.19 25699168.54 Adenosine 5'-monophosphate 467722582.9 355739998.8 759160864.8 368106061.1 348057394.7 375923170 379417553.5 983833215.5 941968546.5 686276512.8 845740160.8 619395895.2 243983134.8 223301682.6 235638465.6 Flavin mononucleotide (FMN) 1686326066 1558432047 1315557931 1676069131 3142241940 3176615027 3088912409 1636912400 1453340643 1113921035 1127287734 2065275638 21733109.29 26336302.63 19238974.77 N-Acetylneuraminic acid 40271638.11 70613226.48 28724441.27 42331585.54 89945137.92 86340467.34 98916476.34 88130764.41 86122813.52 73181388.7 80526039.82 67462974.63 1243678232 1213630323 1354005989 Taurochenodeoxycholic acid 427334968.2 375456117.6 240514773.3 384027406 327985095.3 291454916.1 392272299.1 337144279.3 544239166.8 553163547.3 565598116.9 509720887.1 160481998.6 162211571 158268731.2 Uridine 34755350.47 41501241.91 28671464.92 76659068.88 145784954.7 180037263.5 172774607.1 169445639.7 151512199.5 48909172.4 66738808.94 137904368.2 121063215.5 141396224.5 148558745.4 Glycyl-L-leucine 11883191.27 13140635.98 9123788.702 13679485.69 25094371.32 22344226.62 25256747.63 21870474.68 18466142.16 17157439.42 535476918 16688329.75 10717676.19 11017777.99 11273721.18 N-Acetyl-L-methionine 320738128.2 285783996.1 105723751.2 271779516.4 10290346.79 8109162.95 8787288.849 7194937.091 81190994.37 76324113.81 95271184.85 99212718.74 266699647.4 259790130.6 262002597.6 Guanosine 24789682.24 25685884.57 9504497.135 43328952.75 1460460.523 947391.4972 1065044.557 1190985.88 9305807.08 33685321.26 12845373.99 9804722.033 37571441.12 38388138.47 35946812.41 Terephthalic acid 284019986.8 301684593.2 189983101.8 292898000.8 671909285.5 622135948.9 690336252.1 665296742 601790605.8 523817658.6 563992097.4 491747518.4 92193927.51 65317323.08 99957203.06 Flavin adenine dinucleotide (FAD) 11410302939 9919286220 6441420169 11175702857 8110700271 7706881358 9916792894 6801840089 10996532897 9096596129 10110915493 10624480931 106505925 89890490.85 91363863.72 N-Acetyl-DL-glutamic acid 38492126.91 27211587.24 20060581.97 27791109.99 40442555.03 40818902.35 41628242.59 48018361.15 52743826.65 49842883.66 99370660.85 50488892.07 28699406.91 30276795.59 32076756.79 Azelaic acid 482170127.9 609311161.4 883002330.5 513903750.2 994089042.9 934399354 1072309836 800408245.3 745344038.9 538575996.7 634785087.1 549103118.1 74017834.69 77229759.69 76366923.74 Phenylacetylglycine 33915221.72 38675726.78 26904466.31 39785718.56 59010394.51 22899390.93 48102110.74 43628156.98 46368201.46 37697132.21 45254231.63 40294279.76 350246644 358516664.2 356793921.4 Glycocholic acid 3450175.164 8878453.413 18133386.28 9302100.58 12434946.58 12726234.83 13667375.47 12977467.06 12047403.48 9305185.132 11567845.42 8202843.863 63016567.68 61563926.37 62508518.65 L-(-)-3-Phenyllactic acid 131923742.4 134834976.2 151504294.5 170700517.2 94404605.12 71240268.83 75881206.61 64930125.39 101901304.8 105017453.2 141179121.8 126715359.6 1123803993 982265207.4 970593236.2 LPG 15:0 32129009768 29524146293 17073202090 25250743346 17547400.72 6113613.682 64745881.43 23711032.15 206065148.2 716113742.6 324320187.7 1879216401 4700999563 4720232952 4632179377 ethyl 3-(1,3-benzodioxol-5-ylamino)-2-cyanoacrylate 45635003.01 47383510.1 33449854.12 65856880.18 2763031434 2645872990 2742325625 2761269861 4078686488 2955967410 2934260293 2527527469 5919278912 6096568146 6199017788 3-(benzoylamino)benzyl benzoate 6114217.078 3588517.072 3284071.352 8971371.239 5774778.289 6033415.155 6216503.179 6199463.485 8645840.258 7737717.446 9232317.895 9586374.348 1571767045 1657050743 1630402229 4-Hydroxybenzoic acid 2495849366 1898184727 97970194.72 2313005875 9417744777 8606457584 8607459738 9247585177 7249954648 3714299201 5572472634 4462148900 933021180.3 911050923.3 950924399 4-Methyl-2-Oxopentanoic Acid 254671091.3 205594563.6 168622423.6 272989222.8 2674717676 1951122996 2583685469 1758382061 1179606401 1411394385 1492055857 1711350451 4126032040 3948812842 4042142416 Capryloylglycine 54321370.44 89463860.59 115738344.2 48033453.59 89611121.22 80282708.56 173568316.2 129268825.6 77957792.62 91798380.55 62107510.99 100719628.7 1467647023 1464037256 1468602495 LPG 17:0 7910616691 5581665033 3283813868 3299563082 42330627.08 24975988.43 41711024.67 19944701.27 13719189.85 10699245.36 6597433.534 42745582.11 701296098.5 764026453.2 646311583.7 3'-Dephosphocoenzyme A 1211677285 907120362.6 435355939.9 1711004150 360958762 313979820.2 314333230.5 190212034.8 1777024391 869272046.5 1266520623 701473078.6 17033393.25 16099032.25 16239999.96 2-Hydroxy-4-methylthiobutanoic acid 95123657.05 106951514.8 87797322.24 159543334.1 360867620.7 225278056.6 407375992.9 169248241.2 255146111.5 325028914 437071530.3 423638049.5 527629840.7 505747369.7 473533604.5 o-Veratraldehyde 304489352.4 499067407.9 622107391.2 574678494.7 1001241043 375438003 662080630.9 186739000.3 383193809.6 386150436.4 529661821 441363935.4 2892612671 2642192498 2720928229 Agnuside 61002023.28 120273072.3 120747906.1 148043729.7 65954366.29 53791940.03 63189416.2 69074406 112149413.2 141299506.6 177084178.2 201688774.6 569828797 577517549.9 586945578.3 Perillic acid 10106264.25 48021870.86 20643776.55 438101482.8 967767683.6 149840461.2 777585022.2 2245705896 1909626468 826579990.8 1014876087 562381385.1 482239179.5 478360940.4 495615839.7 4-Methylphenol 66951107.28 55165137.82 29577712.31 54962886.58 44115381.26 85004025.08 86571910.45 95211516 79162905.48 85074659.49 100088634.4 78971783.22 840701436.3 605475482.4 762057085.9 17(S)-HpDHA 15410236.81 11708116.01 10566634.55 20353810 3043698853 3315223768 3202173445 3563525981 3989415467 3153690255 2924720369 2550043635 1286947835 1295894550 1298416218 6-Hydroxymelatonin 2671749.378 2534522.275 1588221.182 2639445.713 157244870.8 166587873.6 172544784 200618323.4 199022440.8 164266878 152534827.6 120946709.6 295523948.4 305075725.9 295178235.1 Rotenone 457316880.9 412858614.1 250319502.2 398945337.2 7344012.931 7392727.222 7617064.482 7596185.79 63817558.83 73200345.5 67878834.46 54264093.64 54154396.62 57974586.76 50016229.74 3-Hydroxydecanoic acid 11061659.14 8971267.647 17260274.65 10122403.89 80061006.41 64017516.14 72591386.39 111510003.9 50302395.94 25547029.64 37370271.08 24671402.35 228718793.7 233733404 238536338.7 S-Adenosyl-L-methionine 2735490.92 2594989.906 1626112.336 2702416.567 614832214.5 795103789.4 639266979.8 771267920.2 59758024.62 34614553.09 28700922.03 20790177.2 30719808.72 31033720.42 31854439.06 4-[2-(trifluoromethyl)phenyl]-5-undecyl-4H-1,2,4-triazole-3-thiol 40379560.5 40242739.29 25783181.94 35684200.22 685729242.4 820359602.1 864687797.5 1116386829 796141814.8 564275575.4 530118143.6 429682228.5 60423072.57 42155230.59 53381849.26 ST 24:1;O4;T 588460518.1 541134261.2 333482746.9 560613200.5 743318423.2 679474629.4 828626221 699368230 945119730.2 830752457.1 884934249.6 759434485.6 245516324.4 253332066.1 254009657.6 N-Acetylvaline 84547391.96 80528712.52 63397644.83 83525699.21 182833340.6 190896338.7 237024317.4 195563830.6 166944281.1 121978045.6 154684696.2 124817300.8 406225527.1 404337547.9 376758952.4 Elaidic acid 567523847 199622635.1 51797022.11 178146563.9 8810528.65 4314147.698 15442303.2 10575164.65 10153240.65 9202411.801 9337901.621 8624966.554 75932009.42 69767055.03 66042275.46 Salsolinol 286250339.5 239011282.7 134013124.5 229566796.6 5935839.218 5975212.815 6156534.65 6139659.332 26815183.65 38259837.66 40927388.8 33007594.6 9310888.274 11340830.89 12269054.83 5-Methoxyindoleacetic acid 89954361.92 160018033 87466098.29 128000036.2 4449799.421 4604779.702 4594157.229 4815270.556 11266181.83 3981891.949 4030426.279 3548992.092 167695692 158176216.8 165287692.5 Cyclohexaneacetic acid 482170127.9 609311161.4 845265482.7 513903750.2 994089042.9 934399354 1072309836 800408245.3 745344038.9 538575996.7 634785087.1 549103118.1 74017834.69 76401353.87 76366923.74 Adenosine diphosphate ribose 266830317.5 227843487.7 186965680.4 263128524 123523271.9 149849373.2 93829698.97 76347231.65 178764986 108873797.2 9163968.626 93723716.31 69976778.67 64204710.5 63247431.55 4-Methylhippuric acid 1468824.058 1334235.796 680871.2505 858162.2593 2121715.042 3722720.384 4964300.03 4367086.317 2824667.054 10162646.97 2949594.953 2024060.671 2446985.89 2080151.368 2099267.972 3-Methyl-2-oxobutanoic acid 269568475.9 272537909.7 186185339.2 269913125.1 620265316 580238864.1 674634985.9 565789080 504572029.7 453111688 464970748.1 412435675.2 444773834.1 454374864.5 372318546 Gamma-Caprolactone 4995183.268 5466009.859 5393933.495 4532172.896 11863659.95 12356747.16 14141977.99 13841029.43 10338306.61 8961034.098 10607175.23 9019132.743 103833038.3 101999935.1 100645035.2 D-Phenylalanine 152063354.1 134890792.5 37322172.64 62896892.67 197399677.9 204272729.4 206988456.2 182716578.7 200548690.5 211680307.9 211762098 189009474.7 350155041.8 339126688.8 317980457.8 Resveratrol 3041955.853 209336755.3 35683159.51 294959233.5 579585352.2 657521912.3 733993786.9 318142836.9 234283744.5 505118083.5 383224494 295950810.4 4455042.384 3909670.798 3788035.222 L-Tyrosine 36684413.6 38882985.27 29387634.23 45267847.14 40521119.45 38075736.16 39768593.5 37889618.4 40187898.92 37539462.31 28353067.08 35910454.89 150575103.3 156862684.9 162852706.8 LPG 16:0 998051131.2 691318652.3 377238194.9 390485768.4 17977690.47 6518647.392 11646819.55 6407810.711 13336581.95 22962031.17 8418681.568 206269978.1 109545103.2 103780926.6 96888156.32 6-Sialyllactose 4031376.934 4133311.076 2249458.489 3311379.192 3350463.217 3315696.15 3373540.78 3558166.679 4340972.814 4108730.53 3998913.415 3941896.932 177171119.3 160829680.1 174599381.4 Glycerol 3-phosphate 55577496.03 42707364.37 66316607.88 33642271.85 17725489.79 11496859.65 24406895.52 11889435.59 8813822.868 6512816.03 533055.1331 8857726.988 13176318.2 11793541.61 12338313.55 4-[4-(tert-butoxycarbonyl)piperazino]-4-oxobut-2-enoic acid 57946491.46 53688732.9 31956829.01 49495061.17 130200886.9 130895997.6 117272919.2 147380311.3 138621429.8 111276518 105409851.1 92584327.64 127594512.6 139769628.8 148217383.4 13,14-dihydro-15-keto-tetranor Prostaglandin E2 179621025.6 130834234.7 453925747.6 140227443.9 704270.4482 692932.8366 687542.7252 559538.8886 4198981.626 9342356.091 5743299.462 59790919.22 30062798.89 18036485.43 30030618.66 11-dehydro Thromboxane B2 1222515.03 1257921.086 837060.8425 1202234.068 2046881.482 1925689.288 2186219.392 1841979.501 1619171.578 1428408.194 1637447.368 1336773.523 137327611.5 128884755.5 127350575.9 Homogentisic Acid 32800555.26 27276081.01 15855262.8 26304964.28 38157086.14 72973802.43 76725316.11 81811434.61 75094034.23 67566971.98 75085856.05 61321493.44 117856105.8 127151383.5 130461341 LPG 10:0 102110007 87351690.77 50000093.55 75947013.39 856836.9333 834042.2265 1011722.721 817186.7401 4943269.837 6567612.288 6872498.352 6334015.948 56503781.02 57520830.57 58881074.44 D-Proline 173682419.4 152603281.1 106588352.4 179665178.2 139453829.7 165703751.4 146672529.7 166103572.4 265297321.7 285401320.2 283237067.7 285650870.8 52536724.05 49911892.38 41124003.23 alpha-D-Glucopyranosyl 2-O-(2-methylbutanoyl)-alpha-D-glucopyranoside 6051161.229 4039812.045 2198573.814 6670946.051 25136933.36 46272772.71 30702767.48 20884094.42 17991230.4 21653029.68 19747898.38 16613138.76 150291879.2 143608152.6 141279232.4 DL-Norvaline 21161181.96 20154146.36 13367361.14 19876257.04 196898970.4 222852642.3 225496673.3 207417876 235908835.3 249498445.5 230642678 192774870.8 51993394.32 53420443.28 56051185.12 3-Hydroxypicolinic acid 57041495.73 77739475.05 127849112.2 53638964.06 428069927.7 417481369.2 417409855.2 318268112.2 166568779.1 95867995.82 120283326.5 98288274.65 33488720.56 35376847.39 35357850.77 N-benzyl-N'-methyl-N-(pyridin-3-ylmethyl)thiourea 116728845.2 95181939.03 71218561.05 124931917.4 23019222.61 20061676.86 20463625.89 18378520.65 169245686.4 105819319.6 116093033.7 88255619.62 10522536.72 10048244.93 11244576.76 Ethylmalonic acid 151980293.4 153372251.5 118383282.5 176681197.7 109988188.6 108411156 119761920.4 109421440.9 120382620.4 111683899.6 112983381.7 120768371.6 97920412.73 102426873.4 121144913.6 2-Hydroxy-2-methylbutanedioic acid 81141520 74602722.97 64358386 65182705.21 432930672.4 630712225 721509851.3 573100215.9 393548963.5 308809055.2 215363384.3 290673683.7 185880429.5 216724104.5 226017731.3 LPG 13:0 329334269.3 346566200.7 71515073.25 234374881.9 728753.7382 661238.6868 762188.0975 899175.4483 43604266 107535444.2 85997875.25 64652657.18 45112316.06 67799455.24 68931641.43 4-Hydroxymandelonitrile 12272444.61 13628019.18 13923860.84 14705866.03 16026768.57 16243218.18 17782800.47 30980085.39 27936969.32 23473680.13 2658181.182 15424625.02 62613416.98 69954396.01 73553144.23 Glu-Gln 5533060.058 5352975.059 3870813.453 4472013.515 5428151.245 6048874.627 5534558.261 10503198.29 14103364.32 15011392.16 1819024.313 14215895.37 18273075.8 17538297.26 17811413.84 Morphine 6-β-D-glucuronide 10177471.55 8338612.605 4042063.065 10343243.26 7961013.36 5231756.585 4852721.318 10226376.71 16504202.47 15078374.22 18226591.49 14258489.7 93633934.6 92274766.18 80867685.49 o-Cresol 92373295.24 76159839.66 42971750.68 70909418.37 9928340.844 33856114.36 32861038.19 37552762.72 39663880.34 40070130.42 54711760.8 41118044.17 21196022.45 21592260.79 21949288.53 JWH 018 N-pentanoic acid metabolite 3107080.723 3121327.838 1823436.167 2629381.35 2926739.034 2717257.866 3066499.14 2930831.156 2975668.479 2554932.987 2827471.701 2360294.174 105818811.5 101958921.6 111586003 3-Methyluridine 4662724.794 6145706.631 5893135.447 8114479.68 32475475.8 33898624.3 39881236.82 35607408.45 39336027.86 36512678.63 34238788.31 29620175.58 41276300.95 43386188.47 46130146.89 Nitrazepam-d5 33772357.52 36236142.23 18948632.99 49832920.49 132493414.6 144314724 128672538.3 172352853.6 138552613.8 132541759.9 119478365.7 64014635.36 22910044.47 27116596.32 34740298.49 N-Acetyl-α-D-glucosamine 1-phosphate 2390655.613 2267866.123 1421125.019 2361750.605 139394544.1 125547258 170284405 114070264.3 65001012.58 41841418.14 56352370.48 44290689.12 2665106.998 2337805.247 2418306.101 12-Hydroxydodecanoic acid 2722739.731 2455574.851 3762813.102 2883640.872 14534571.83 12894388.33 13308333.16 11880916.9 9443724.967 6716538.919 8460372.809 6826287.949 18067983.13 24246404.9 25639620.92 4-Hydroxyisoleucine 3157217.111 3237047.954 1761688.115 2593342.974 125037468.3 153529615.8 136033905.3 154774463.8 125000193 121922525.8 151159515.2 89157549.58 4261520.013 3984135.425 4516891.523 N1-morpholinocarbonyl-4-methylbenzene-1-sulfonamide 1178462.737 1209421.711 806898.0647 1146970.553 1973123.843 1856298.708 2107440.83 1775605.331 1577386.177 1376936.715 1578443.341 1312463.015 81745902.91 84076942.94 83332311.3 Phellamurin 3986231.683 4087024.319 2224267.997 3274296.814 3570101.377 3314571.588 3740583.862 3575093.038 3629786.601 3116564.089 3449012.875 2879139.335 67103811.47 64492402.3 70197398.24 Salvinorin A 3015018.857 3506546.86 1754501.983 8498404.195 28398790.32 18512071.35 16579882.85 23711617.6 29464549.55 18371179.39 27016138.77 22250056.71 91699330.83 97389171.3 92005712.54 1,3-Dimethyluracil 3844431.691 5646872.936 2346782.604 4997321.141 87090647.84 76567202.24 88909412.12 77053695.17 82241968.45 80309114.62 79207891.8 75188249.13 43920773.46 48562670.98 39776541.4 N-Acetylmethionine 24271086.59 20625605.3 13957643.17 21831239.13 15348213.17 14840812.98 13629213.44 16150530.84 50872198.91 3257270.347 52048684.92 40262961.11 40494155.84 45354132.57 41562328.26 alpha-Ketoglutaric acid 28447199.14 25493903.99 20994430.48 26366088.59 97203472.57 99262088.8 104751304.3 92399951.65 108376347.3 98713838.94 38008952.42 78661795.12 75041924.03 76428854.83 85481331.07 5-Methoxyindole-3-Carbaldehyde 77023033.38 60637557.92 44384359.06 58868934.64 73162447.17 92400231.31 78675721.61 80028103.32 159495480.9 147942950.4 131288241.6 116378028.2 139673561.8 134546613.9 144515472.7 5-(3-cyclohexylprop-1-ynyl)nicotinic acid 1865959.629 1544779.227 1113836.915 1716963.24 49222999.26 70201999.53 57133938.07 85448561.31 101539153.4 68878242.81 54105426.86 79697969.12 76618322.63 96905297.47 76746908.05 Maltotriose 4346701.992 3807542.427 2288173.551 4087362.747 6219128.221 6572826.618 6096632.236 6137586.781 7108442.61 6089378.98 6349655.56 5193978.034 86378926.66 85958751.17 85848718.63 5 methyl THF 2508747.872 2339192.688 1423748.799 2489918.878 14840517.95 12010467.76 12647676.03 14240772.71 15083147.63 10037133.03 11227662.33 11093588.79 139515425.8 142575084.2 139985563.7 8,8'-dicarboxy-1,1'-binaphthalene 21008459.88 17096251.29 6861435.896 24423150.73 4056019.577 4681945.99 4342743.922 4371916.602 4950549.793 4340784.423 4815304.023 3699766.636 14954128.36 15151413.59 15585840.73 Imidazolelactic acid 366394735 263055117 188036966.3 256015289 284408917.8 292845070.9 313336803.5 300441531.6 395025674.1 228823725.9 162539178.3 332452796.4 120749007.4 136855882.3 139475948.8 8-iso-15-keto Prostaglandin E2 3103832.787 2896474.586 1736546.344 2986211.838 135985011.3 166957665.1 146913418.9 159619738 139626931.7 118477157.2 136595213.1 88924854.05 13200884.67 12683160.85 13459454.11 L-Glutamine 13783758.34 17219330.23 12486134.51 18601964.82 242841317.5 218792298.9 213768719.9 337672288.8 230569707.9 246105298.4 184889254.5 119792532 43629847.7 44605638.87 35782483.12 1a,1b-Dihomo prostaglandin E1 88041787.6 68620654.48 51078472.15 81756914.67 25619733.65 21355526.19 24426279.37 32041530.28 74247206.76 83923207.16 89800650.25 108721444 7220527.754 7763523.266 6531288.098 6-chloro-2-methyl-4-[(2,3,4,5,6-pentamethylbenzyl)oxy]quinoline 6183895.828 5427105.452 3743949.879 3848619.989 9782557.094 8717889.477 8320798.565 13977198.23 8059395.173 5766720.474 4779365.406 5531331.909 96488070.07 114501889.3 103338521.7 β-Estradiol-17β-glucuronide 2836203.71 2907917.668 1582566.606 2329662.074 2559287.401 2358317.575 2661425.294 2543678.578 2582593.046 2217435.246 2453972.546 2048507.542 38650007.7 36053373.64 33407149.19 Uridine 5'-diphosphate (UDP) 827391.2708 921368.844 573028.2051 817824.6842 1410772.276 1265932.9 1215927.499 1379776.533 1103659.824 957800.261 3980479.691 879705.212 18796105.14 13004133.46 12324699.59 N-(2,6-Dimethylphenyl)-N-(methoxyacetyl) alanine 1528664.575 1570903.858 1701186.95 2020379.468 6348497.524 6144841.571 4305855.083 6077181.882 4478469.91 2477468.213 1840362.996 2204059.16 74551015.78 80767585.16 75961037.01 diethyl 2-[(2-morpholinoanilino)methylidene]malonate 1824380.749 1885939.371 1249160.664 1781358.909 3054597.351 2873740.102 3262533.773 2846542.152 2452769.241 2162695.397 2525885.89 2034369.75 93610365.86 95388436.73 93624770.64 Ofloxacin impurity E 607466.8166 583747.5922 409078.1637 545325.9203 3586280.928 4194085.667 2345006.294 1856576.478 4879060.54 4954360.096 7745828.898 2548649.858 69196276.96 68249655.18 71334336.71 N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-thiophenecarboxamide 1563656.851 1610755.71 995729.4035 1464587.553 3960288.883 3953454.907 4089665.377 4031704.592 4317355.405 3621518.343 4070844.748 3293729.766 45698382.84 54487861.97 48895672.67 LPI 14:0 796703.3451 726482.1779 973249.291 629092.9797 10685966.33 11494345.76 7525254.761 13538441.51 42225492.32 63608865.52 64637124.99 214765880.7 14492291.99 11872611.02 12617730.31 (2S)-4-Oxo-2-phenyl-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside 60660736.67 118542388.6 119652726.7 143442021.9 65954366.29 53791940.03 63189416.2 69074406 112149413.2 141299506.6 177084178.2 201688774.6 569828797 577517549.9 586945578.3 Neohesperidin 36185405.24 29291262.91 22360915.13 34140427.58 5438521.008 5747824.193 5331400.37 5367214.417 109201096.3 91541464.85 124735568 61280212.46 2420703.936 2290084.093 2272310.505 α-Estradiol 71097421.61 68316215.49 48547667.61 74145755.95 4836054.932 5018672.87 5403990.855 5343507.568 7570238.224 13891166.09 13871918.2 19299758.88 4714231.27 8348346.439 5135564.595 Lysopa 16:0 13288815.44 20946972.26 4067549.763 118430232.1 690611.3653 661438.7267 760531.8857 625869.1001 589639.0986 5053313.796 2271745.706 12961265.99 4426711.697 5007866.454 5140821.989 Inosine 957450.1191 675576.9851 336533.9482 926402.7977 66159699.42 79966880 64881371.94 92229723.64 46592072.17 40795378.27 1478307.29 25901915.32 12972154.16 11039432.55 10710584.92 Isobutyryl carnitine 1040238.111 3042031.747 4477773.852 2868593.518 4080990.265 4829316.878 4678369.373 5048552.842 1409008.392 1241514.095 1423202.413 1480110.91 36676167.03 36715541.81 36815104.49 2-[(carboxymethyl)(methyl)amino]-5-methoxybenzoic acid 53309841.67 56540413.25 29731916.85 40132507.49 2334330.42 2379994.719 2387390.105 2485917.389 5453498.99 2289790.682 5157092.38 3880443.764 1969094.36 1808930.702 1805301.468 D-glutamine 11434062.64 14138695.06 9954676.516 14512085.7 50912006.69 51061866.2 53480280.24 87855652.47 66550578.28 65349165.3 156463738.4 43122060.09 22781455.67 30679532.83 24842816.53 methadone-d9 9142088.93 8964878.184 6754957.578 8036769.202 25117574.72 23205919.14 35474723.9 27221034.72 21785221.56 28098780.76 307843.0715 17919183.81 203566557 195352130 238160282.1 Pyridoxal-5'-phosphate 83288296.48 68943034.24 46174958.11 78886163.68 25847113.18 33435764.59 27212427.07 13613203.7 67170228.15 60922954.43 2101193.092 79436266.44 18137683.41 17495358.78 18322209.1 LPA 15:0 126877588.9 154885039.8 96778907.63 73564261.08 20136281.62 6282995.181 8893368.709 5709755.746 4107535.731 10414637.85 8300444.046 40974491.57 19915752.05 20340592.39 18156396.08 LPI 16:0 803483.8548 736786.5626 810379.3074 869419.6027 4972397.18 3679360.666 7927991.711 3136248.607 18425399.04 21046230.05 18403358.68 279834589.9 29699657.65 27372359.38 26537780 Gibberellin A4 70763746.3 67497856.75 44290131.78 87643851.14 9391132.173 8317435.92 8722111.619 8238656.636 16575185.38 27588854.41 23068476.33 20843453.6 6871182.351 7240400.666 7883804.156 Parabanic acid 328808216.3 411942175.1 264732165.7 374118527.9 692488350.6 670485757.7 814148441.3 720661476.1 615811742.7 536796019.6 419256435.7 487275344.1 311628759.8 352503826.1 358429325 Genistein 613548.5799 709779.1635 416137.6613 676688.6143 1317891.106 1332303.852 1062800.461 1311638.314 1017723.683 992486.4416 2597631.464 805295.8086 2132239.039 2000286.039 2524669.634 Rutin 3922536.108 3721065.764 2331751.244 3875109.396 9008434.858 8612742.597 9350136.671 9044734.102 5846860.549 4795939.899 5444840.375 5225743.217 4372850.015 3835820.369 3967904.432 Pyrogallol 21930661.59 21570685.3 14275448.89 19941192.8 224260261.6 260836744.9 250830502 187739530.9 74871132.75 58798199.3 76309217.76 47590954.49 73750125.14 77536776.49 76215286.75 Prostaglandin A3 851476.2637 380387.9761 36801375.11 259924.2571 430904.6626 406457.2419 498462.5451 392695.8758 360925.2955 305845.7394 330661.5411 278534.587 482583.7614 401695.5907 372447.2664 Corticosterone 267634.9458 270263.2918 14317862.63 269629.1844 385170.7454 375623.8833 416502.7278 364249.2798 330311.7644 299430.4143 335856.6079 290947.7341 353937.7919 337834.5356 324890.4534 Butylparaben 17893654.06 10434959.33 4145659.787 24612791.58 90288526.8 98200451.81 130465702.8 95610774.79 99948973.2 86852107.74 107940038.7 83606898.51 24859937.49 22946308.04 19247952.29 4-fluoro-N-[4-(4-methylpiperazino)phenyl]benzenesulfonamide 9385217.36 10292597.78 7676758.162 10336920.95 7221325.236 10919138.92 9197756.002 8593510.02 134196514.6 16421308.27 22432005.48 14181504.35 29484098.49 22678764.26 21108460.98 trans-2-Butene-1,4-dicarboxylic Acid 15560070.26 14959731.19 9673044.037 13809343.11 212531113.8 260836744.9 235885429.9 187739530.9 62861354.96 50157902.49 56392176.32 39130747.47 61087034.35 62893070.31 61794930.41 10-Undecenoic acid 9615739.607 5953701.774 442396.4889 9549105.649 50027151.47 57614152.36 59396139.27 42722476.2 44373698.11 32267225.89 47515413.07 43833102.91 12661872.78 11669108.91 12852677.12 N-(5-Aminopentyl)acetamide 23143000.21 24279510.26 15898303.56 30302400.61 432262.4506 552495.043 499136.5094 585063.3637 8252079.847 8504309.285 442065.0296 16050563.88 3223508.247 2894345.225 2805426.5 Methyl alpha-D-glucopyranoside 1372928.566 1983220.118 831898.7601 3076875.627 1016979.429 1337174.586 538517.8836 600926.879 523381.7417 605155.2062 459055.4233 641856.2371 37729827.02 37653493.22 38930231.73 LPI 15:0 2704023.125 2322041.786 2056955.343 1920540.707 592022.7668 573732.8379 611401.1031 492919.1197 25773866.74 48819442.18 29784407.16 154932034.7 9004032.517 9325106.007 7685503.671 1-(4-Methoxyphenyl)-2-propanone 35636096.44 55647589.95 21690422.7 50865543.91 76995477.68 84244078.88 110048951.7 54943215.63 78321901.53 68144438.5 71580315.83 43293380.95 18878906.32 22148830.93 23291269.29 LPI 13:0 7932607.55 6031674.64 9858484.406 6415265.794 615685.2471 558645.3735 643932.1578 759665.4797 40726479.84 72706971.52 60071860.01 54175206.65 4507799.086 5260812.817 5684362.33 N-Glycolylneuraminic acid 908292.7362 1036857.174 736876.5039 992594.4593 2329588.61 1849965.24 2463487.544 2240856.072 2528348.372 2117067.605 2443167.133 1527201.807 20540680.73 21271968.7 22744281.78 Prostaglandin F3α 19836170.13 18235757.82 54610821.43 22146646.21 3479379.286 1871200.599 5891532.977 10014571.85 16342369.48 29021460.24 19335159.71 44480208.62 23729995.16 29057418.13 26231913.05 Oleoyl-L-α-lysophosphatidic acid 261576.5322 264145.3807 14451133.43 263525.6275 376451.6908 367120.9397 407074.4157 356003.8215 322834.5447 292652.2513 328253.8703 284361.5922 345925.7532 330187.024 317535.9551 carbamazepine-d10 70108938.44 88931647.75 65250158.4 76480436.76 197096645.7 131727041.1 155176421.5 140364892 151155084.2 117541655.4 134855368.5 110197605.9 31988703.53 23628678.77 30320064.28 19(R)-Hydroxy-prostaglandin E2 2253687.306 1925120.783 31631246.51 3122766.05 2165328.599 1801756.047 3024313.204 1929464.121 2455089.571 1533667.055 1294458.808 1922192.888 1217226.958 1081064.298 1239601.75 4-Aminobutyric acid 6193487.333 6738884.295 4485296.808 13944526.16 9658442.435 8680656.992 9531087.829 12815561.82 12275904.53 13693488.73 505166.0041 18804993.63 13408532.84 12835780.7 13909807.22 Phenobarbital 471423.9045 381939.1573 230255.3898 378920.8481 3677581.817 4565692.032 3769144.198 7193649.825 7993471.277 7822237.767 623222.449 6871964.367 15923777.28 15467468.49 17628470.17 (2E)-4-Hydroxy-3,7-dimethyl-2,6-octadien-1-yl beta-D-glucopyranoside 23498382.5 27037089.92 18791893.4 34010312.41 5518400.993 5566440.781 5438811.428 5788683.103 6629384.607 4908565.195 5046401.093 4281918.263 5458021.666 5021815.143 4880390.731 5-Hydroxytryptophol 964405.698 858887.587 570503.0065 954980.3346 4107673.086 4482156.596 4243858.909 4560157.31 4965496.281 4042472.005 4074097.259 3323848.316 13557695.43 11368751.66 9711698.785 D-Gluconic acid 4049982.32 3232053.637 1921757.337 3716319.674 7171723.78 1235019.895 6920000.547 9684697.605 6893474.81 6251540.82 1057961.562 4907321.156 11955870.73 11211186.83 12643574.45 (±)8(9)-DiHET 33255019.3 4127187.515 2273358.519 6300438.906 340172.0056 288501.7264 400024.0361 334980.4829 303364.7071 274944.8938 280327.9911 275755.8873 1614368.186 1672314.204 1721373.56 5-(3-chloro-4-methylanilino)-1-methyl-1H-pyrazol-3-ol 39804359.71 17101985.71 9008767.229 22084644.64 920035.0075 1078203.417 1111579.685 1262401.305 6614121.432 7530558.308 726847.1333 10713526.28 16338919.75 15413527.55 16627278.92 ethyl 2-{2-[4-(trifluoromethyl)phenyl]hydrazono}propanoate 1045238.766 883372.9085 2567291.538 2892310.952 11525613.71 6740536.408 6042886.248 8008170.104 9353244.431 3967357.084 3794171.333 4196392.177 2228058.917 1433017.544 2081473.683 β-Estradiol 24829616.69 23346198.33 37828345.13 24870462.81 2732804.461 2191820.276 2325399.339 2034308.41 7648226.234 8650410.565 7623021.714 10975353.06 23692643.51 24556575.86 27011675.18 2-Isopropylmalate 2537671.888 2461997.688 1540767.455 2500693.832 7090964.922 6581809.38 7259942.962 7548348.762 4745464.304 3732233.863 4182327.245 3484476.152 18640288.24 18326746.94 17486855.92 β-Estradiol 3-(β-D-glucuronide) 17-sulfate 451957.4633 392420.6947 232305.8416 378096.9921 727055.3691 877314.2041 922717.5827 1060730.699 743025.5728 691239.969 668860.4052 717309.0254 21539584.77 22363592 25118147.31 L-Malate 21928004.12 20222988.57 15215478.89 18934991.27 36865742.54 39332732.54 37113218.36 53801214.88 72488996.9 70773547.35 18709970.32 51436551.32 34321359.94 35050839.35 35201682.25 13,14-dihydro-15-keto Prostaglandin A2 2715094.502 3216231.326 22341096.75 3072231.814 10963179.55 3292861.359 4687008.966 5650301.539 6603619.703 5744312.913 3860513.903 2893646.181 4730470.179 5661781.967 5330993.15 PG 14:0_15:0 33862438.65 31411859.94 93178419.93 48063690.52 45871562.56 131307825.9 3515372.916 3474570.3 8327645.933 16168240.69 12178088.4 29840704.77 11325136.49 10792031.83 10464768.54 Adenylyl Sulfate 336527.6189 341563.3061 229318.0478 330262.7522 718837.8118 878238.3969 898554.7621 923031.9664 752094.9696 700583.1229 705089.1696 641046.0465 496697.2275 514600.3758 523868.5697 9-HOTrE 1302946.444 1064816.197 19288798.95 1331543.834 8584694.691 3550722.233 5372581.93 4343179.673 6822409.909 4281504.506 3549557.49 7655640.807 2468675.065 2848029.964 3057158.188 15-Deoxy-Δ12,14-prostaglandin D2 810356.6511 1073417.202 19107340.12 811776.425 778950.5169 518533.6856 563700.2646 472494.2747 423890.5435 347774.8002 395516.0488 352798.0936 575140.8923 521858.4686 448333.5256 N-Acetylornithine 9282918.182 14672948.77 7941561.911 10754986.39 15841080 15851280.95 16183649.42 16374314.89 19659868.59 16693036.12 31949543.87 18554043.59 15911328.41 13711386.27 14545267 5-heptyl-4-hydroxy-6H-pyrido[3,2,1-jk]carbazol-6-one 3476824.886 3113807.231 1933164.268 7430119.71 32412136.34 32741087.81 25335887.27 29960850.43 31237883.14 28983266.4 30340247.16 20447452.86 2807982.521 2463134.229 2547950.708 Desalkylflurazepam-d4 1528074.821 3145899.523 1697848.137 1805559.036 11359187.81 1173765.692 3036625.125 2399528.049 2484612.602 2696764.163 1647981.558 2229206.462 1583128.032 1103138.616 2096764.409 Sedoheptulose 1,7-bisphosphate 165605775.8 162502250.6 121393270.2 172719996 302630016.2 293873879.8 340787514.9 302632586.7 278372371 258086505.1 279127565.8 242958529.6 113074845.2 112651884.5 119118141 L-Ascorbic acid 2-sulfate 42204206.44 35323487.9 24769828.26 38011097.96 67749952.91 78908751.91 72876909.84 92046644.32 81769471.07 64124189.67 71180538.02 62688213.16 27984028.21 28095878.92 27260268.82 Tretinoin 11748756.46 9983480.45 22247821.86 10299814.94 1136049.928 404281.2994 1640659.115 328643.1651 315248.5519 358571.2823 323107.8928 538460.8637 1718240.38 1914637.958 2320992.162 2-Furoic acid 28885598.33 29877382.72 20319321.71 29026257.53 53806586.43 60469456.62 67556013.38 62513357.65 62343547.77 59455204.54 53770816.79 52585483.02 54696459.02 63866807.45 45879983.69 Deoxycholic acid 23769543.31 26318392.93 29480674.99 52892649.67 19135011.25 14800772.86 19127573.92 15340519.61 17559970.82 17371312.97 19985458.91 20367886 22234979.88 20728872.01 20871956.72 3-[(methoxycarbonyl)amino]-2,2,3-trimethylbutanoic acid 42672252.91 47701088.93 55954648.67 45989850.79 60121645.49 29762455.15 60044222.63 51120045.93 37917302.71 32779973.4 39112765.62 33088625.54 141884129.7 126321134.5 122867789.7 D-Ribose 560047.3526 1048251.103 523011.3388 917728.6781 1778249.465 2040332.671 1749455.064 2035144.893 1562558.539 1850102.314 405931.9626 1608595.255 6968276.969 7048323.132 7553730.693 N-Acetylsphingosine 13566107.77 17273356.39 901343.1512 13163587.79 235912.4681 218811.6386 255870.4057 201350.8308 187798.527 182542.7991 187544.8839 255337.6728 2152325.468 2196365.454 2354973.218 N-Acetylglucosamine 1-phosphate 709719.4787 790331.5382 491531.9914 701513.4544 1210131.892 1085891.608 1171149.965 1183544.371 1027300.736 875302.3295 3414374.881 811185.2711 3227444.983 2633802.08 2238451.859 Prostaglandin H2 8576663.548 3643889.818 20308259.33 8619576.819 5389897.353 4766595.551 5723909.574 4048287.836 3096028.308 3643773.154 4083190.178 5306749.702 1525511.352 1431875.995 1967681.299 Mevalonic acid 4809781.663 5462150.707 3643285.299 5593771.99 13151571.15 10760101.88 12654062.96 11837900.39 8499331.18 7976480.028 8012300.83 7142656.182 21021269.16 19318523.72 20815912.32 19(R)-Hydroxy prostaglandin F2α 1035074.729 1079242.679 761224.3439 1058541.481 1751934.645 1706048.036 1949374.461 1576856.705 1389201.967 1244702.373 1450728.01 1090544.992 20292879.28 21168321.65 21334051.29 L-Ascorbate 3895396.795 3120635.246 2122746.317 2942457.803 21655360.6 21650182.76 24015562.45 18241286.45 14761574.17 16837413.32 10291602.28 13476126.87 43013835.46 44280384.25 46616095.24 2-Methoxyestrone 361623.9072 386163.0693 14725441.4 377630.0229 594725.7449 580817.0883 645035.1537 546965.0581 492928.1638 429838.6785 472745.7457 411311.6283 574062.5721 537423.4178 525610.2701 Toradol 2709462.293 2777971.569 1511846.462 2225556.48 35980470.6 33859732.65 40612584.66 39479749.11 26037315.38 22500753.39 27845671.19 16364462.28 1883784.592 1673488.695 1670131.197 LPG 11:0 44080824.25 27075250.28 23525582.11 29683560.43 738576.1581 779199.0372 851586.8398 711901.7459 4052618.529 6940899.514 8473333.142 6869784.118 8255304.353 7855579.178 7441159.838 Lauric Acid 555153.6821 604778.3215 667447.1464 606326.3956 929812.6474 901354.3622 994465.1717 839696.5791 807696.7597 720255.3306 792058.5602 669228.7374 2930311.957 3432269.569 3558926.715 L-serine 5397487.19 5936820.238 3616242.42 5460523.071 10837177.47 16438767.42 11109707.41 18164633.33 13404513.66 12395398.56 1297671.344 10184676.25 10135122.15 10145219.27 11509588.33 LPA 17:0 33793119.37 34775553.55 20232990.46 12282303.77 1977023.324 758275.4144 2908330.957 824308.9729 724428.3413 623706.8154 670635.8486 1110498.957 4536672.703 5185147.792 3225686.484 THC 1204580.58 1239467.226 873136.8145 1227600.806 2008728.612 1848961.739 2154147.278 1763255.89 1611070.974 3762536.84 4730195.153 4290195.271 16116171.18 16440961.64 16850230.46 DLCL 18:2_18:3 54577850.6 126691821.1 40945669.57 51939496.15 76012136.91 57794227.12 53100247.73 44182683.5 40357097.9 34294377.42 11723938.6 25641729.33 39251061.6 44623377.8 22750476.89 (±)9-HpODE 41731260.73 32130462.37 27957672.16 31762567.16 76505362.45 72602929.09 79107348.37 56240405.51 67498980.85 49019742.26 65523851.61 13495637.18 46811840.73 47297446.49 48717853.28 Hex3Cer 23:2;2O 1305252.925 1185146.153 768682.6602 1265567.982 42442418.05 41970434.75 47117464.2 20978422.55 29985679.34 21778587.72 20917783.3 17950906.05 4278658.376 3689490.101 3714690.382 (+/-)12(13)-DiHOME 21722714.78 23170469.09 25728434.22 26770140.58 10110874.91 8907403.169 15210621.34 6400393.457 7162115.881 6507314.303 7154611.833 15541760.95 7955737.701 9226753.101 9913618.126 10-Hydroxydecanoic acid 3591444.821 1579860.61 748962.5261 2057830.07 33763069.08 33064279.61 34373150.87 28729079.1 18951686.97 10807194.95 16800834 9216153.454 13460322.11 13498105.05 14643068.43 (±)9(10)-DiHOME 18932864.77 21245195.22 22742127.23 20309117.71 37971752.6 38413903.64 44824873.41 37750903.56 46253023.45 35961990.35 53646420.83 44613750.72 24417967.93 20585170.37 27467706.68 3-Oxo-7alpha,12alpha-hydroxy-5beta-cholanoic acid 737289.0719 1455050.772 645691.2225 1256218.144 1139095.586 1069424.429 1418006.293 1079029.761 980413.7494 1055576.792 1024903.825 936732.1249 9665677.665 9646727.884 9750165.089 Dimethylallyl pyrophosphate 38430055.6 92570292.54 67334464.4 33302974.02 216881312.1 77615146.3 195641759.7 73809625.51 54949234.28 143566560.8 89974545.74 83401507.5 25111450.5 21495609.73 21764507.81 LPG 9:0 13421274.06 8209872.067 878134.1565 6495351.025 1712243.42 1704213.32 1748675.129 1545295.841 3598784.313 3672309.212 4020648.619 3848455.557 6422185.482 5899318.25 6726156.837 L-Arabinitol 307352.5583 318267.7484 217292.3836 323285.5505 2787210.975 3897458.713 2171750.423 3695872.45 1790620.467 1331053.757 500507.1194 614562.891 12905903.31 11999459.04 12282745.51 acetyl phospahte 6525024.043 5323840.25 3423537.661 5440238.264 25890929.82 27568770.21 30240601.6 17159440.21 44705897.97 31522433.39 888811.5806 18343357.77 4643020.817 4292423.188 4380666.141 Oxoadipic Acid 17954548.76 17460022.06 10703945.62 16695949.19 78006756.58 81705318.4 41940521.07 29278576.49 27046779.4 23790847.94 49407789.29 18979587.34 11873682.27 9805889.473 11045112.41 Nonadecanoic acid 20251747.44 4428618.592 3072801.073 4822125.277 403664.7112 379107.7586 403900.9347 346079.8607 299785.3842 263474.7528 279493.3713 255334.2598 1221931.57 1342064.431 1346210.062 1-Caffeoylquinic Acid 2574102.087 2639188.754 1436317.141 2071158.601 2900857.738 2140378.763 2415475.439 2184893.138 3539764.031 2012515.77 2227193.988 1859199.154 6215097.49 6515968.305 7369174.986 N-{6-[(7-chloro-4-quinazolinyl)oxy]-3-pyridinyl}-4-methoxybenzamide 30925016.1 13993770.72 8792783.428 15042215.32 2039924.643 2024767.005 2611854.079 2693521.814 15929370.21 19096249.76 1456863.087 16682558.52 688803.954 626960.8348 706306.633 Corchorifatty acid F 5511653.973 4177936.557 6386615.493 4695769.015 8798422.664 7169058.969 7637748.625 8038413.35 8605736.424 6100632.571 8135766.219 5697473.083 7645424.266 8637668.155 9960470.064 (±)11(12)-DiHET 260648.0623 270447.2137 184273.1977 274159.9184 421476.785 538709.3747 486682.225 570465.0618 483928.6932 480900.1838 813890.2929 412997.0316 5980447.194 5253548.231 5033146.933 Kynurenic acid O-hexside 12749481.33 10363439.21 7711934.791 13665922.23 3950217.346 4156226.462 4226762.568 4347782.998 3862328.11 3510344.527 3281996.667 4144554.776 3833353.291 4262700.196 4890257.859 Prostaglandin E3 6571575.714 5340219.637 20391332.17 7329734.327 21889868.06 16834995.63 20766705.31 19461658.06 20889572.36 13005396.08 9868009.621 9165841.316 5057981.21 5409274.44 5304057.347 LPG 18:1 8473913.736 7274107.946 4679184.082 3399551.224 2061424.877 1254486.196 1109115.768 950338.5542 3859775.375 8922735.091 1611308.708 79407330.1 14542014.02 14790124.39 12615443.13 3-(4,5-diphenyl-1H-imidazol-2-yl)pyridine 193120.4294 203424.2583 140927.0053 187690.2594 390957.6955 431291.8312 479441.405 463714.1018 421337.4177 384556.9974 466759.9024 350760.2169 4799242.971 4375299.511 5387602.733 LPI 16:1 7541029.1 6244398.528 4998411.345 5187537.26 1925516.132 1445416.215 2058736.727 5148984.086 11713684.34 23959380.57 13061315.77 108112912.3 4759531.798 4567544.327 4288104.998 Spiculisporic Acid 672876.8259 733024.621 808982.6869 734900.972 1126984.118 1092491.11 1205346.537 1015756.886 978972.9395 872989.1134 974250.7149 811142.0732 4667457.974 4567430.192 4889527.312 Capric acid 1947636.912 2036113.194 1851233.12 2205025.383 3931727.315 3933872.639 4796157.938 4071896.368 4432285.046 3268465.079 3857177.398 3329376.436 5700150.798 6053419.701 6231182.819 Ethyl chrysanthemumate 10109627.05 8545915.286 1040863.499 12844625.8 28188224.81 29267126.45 29991023.38 29068971.89 26570702.4 21874527.06 22918327.3 17787712.4 11297585.42 10672292.81 10553187.06 N1-(3-methyl-4-nitroisoxazol-5-yl)-4-(trifluoromethyl)benzamide 24757738.35 1981484.916 1254134.677 1915566.04 3861997.147 3948559.098 3740888.712 3921550.978 3177063.165 2927958.812 7160134.517 2219724.544 6255665.265 6081735.614 6101924 Rifampicin 34246254.59 17501180.98 9802844.323 2744322.253 624084.7712 551301.521 745909.8808 626712.1525 563123.1387 504418.1128 527697.3265 505905.9739 1375056.185 1365599.163 1401179.408 Gluconolactone 3925928.394 4018550.409 2874004.636 4004652.666 8724594.257 7998989.775 9200716.63 8920890.341 7623765.29 7324673.871 6905075.277 6345406.563 9652842.005 10160872.67 10664324.26 Nicotinamide adenine dinucleotide 31366545.41 25457601.79 16199832.13 37722069.96 27355195.88 30289296.84 25489743.15 32289440.52 33054180.37 34693364.16 2182612.325 29944728.21 6667506.313 5574748.463 6194463.36 LysoPC 12:1 717396.2255 755475.5424 466043.0192 693257.0958 2154668.941 2189032.249 2273737.745 2323569.522 2267907.755 1943707.952 1996395.15 1702494.987 3408130.155 3368917.505 3744724.866 Neopterin 400017.2141 416114.026 6364906.686 632192.8778 627939.2504 605337.9387 651076.9569 567080.3058 545469.5623 456356.055 534908.4677 1358881.826 560500.9116 543764.2829 490884.4375 D-Fructose 1,6-bisphosphate 68488701.17 50551494.14 36384934.55 67158759.68 148188825.1 129314017.6 179677524.1 126424948.6 149835915 101932683.7 147558849.8 94252938.01 53617731.96 52361368.56 54025565.6 LPG 18:4 20729710.04 17127267.21 4235684.65 9973672.848 651839.2925 660060.4702 645099.083 536567.8857 514698.8191 608095.3836 553413.5154 887559.7983 1015452.765 1287891.349 1082489.036 Alloxan 6147222.311 5576828.144 4247888.542 6937317.166 10356810.76 14861867 18134721.16 16734662.76 20118071.27 17163233.4 6388040.865 16531485.01 3599073.993 4579454.177 5998199.019 LPA 18:0 28915463.67 27685610.94 17427494.44 24977900.34 9429636.767 3013077.676 3808832.722 1179881.372 1065915.091 923281.8565 1044809.114 1404814.259 8367675.486 9438466.32 7796346.76 ADBICA N-pentanoic acid metabolite 325584.4748 342607.5002 229723.1947 329785.839 683460.0753 773367.1669 893720.6893 863569.625 749139.9272 671076.2954 740669.5252 625151.2664 11021226.37 10722191.64 10214378.46 Homocysteic acid 10583022.88 6217980.191 4397347.903 6336667.572 376836.4517 1315704.428 1173542.226 992835.5195 642650.7993 595791.9248 399740.7089 1215746.803 581330.3618 452227.2543 567451.9748 2'-Deoxyuridine-5-monophosphate 1117376.309 1077234.249 760840.9183 1098254.053 1706286.294 2030775.922 2295487.397 2187713.13 2034223.358 1826160.676 2065938.432 1747100.363 1313372.684 1232514.978 1252209.116 mephedrone-d3 2935340.837 2939383.244 2220818.827 8096382.072 13749514.63 11968546.1 17768286.64 13541083.69 13770663.03 10706620.89 462164.2605 7361110.281 6837141.159 6408279.351 7242161.516 Tetracycline 635888.7509 571742.4629 397479.6174 568590.5994 967167.9917 1099578.262 1306341.115 1243095.043 1137573.177 1039251.523 1175706.875 990831.3177 17124702.82 18421765.12 17418763.25 16-Hydroxyhexadecanoic acid 16196120.69 5610020.265 1306920.903 7926193.339 1162568.874 1415632.539 4755535.008 3713885.93 3728292.336 3057801.34 3808853.845 3534960.776 5011434.871 4712130.963 4956640.69 Deoxyguanosine 2281446.373 2613897.279 2321407.932 3006073.302 3143810.548 3348008.075 4188142.965 3415917.554 3326077.909 3194446.345 1621417.905 2500351 4538704.942 4652317.267 4846403.123 1-(4-methylphenyl)-3-(2-pyridylthio)pyrrolidine-2,5-dione 1341626.624 1215383.658 1294706.391 1187430.084 74782274.81 74347681.5 50679801.82 74326265.04 42210592.8 29648998.18 36768513.59 20212380.38 7600434.113 8135111.983 12187846.36 LPI 18:1 703215.6798 660263.1761 822738.6253 1021448.525 1090901.567 1018984.364 1127068.4 944885.322 963208.6365 5522636.316 793042.5654 63229174.24 8156485.45 8503415.537 7255559.054 Myristic acid 1437994.114 1045936.983 636499.4283 1188363.234 581887.3123 565656.1574 704884.8529 557822.4129 813546.1775 758158.2073 813545.8743 1604458.216 1792069.239 2040117.516 1891900.915 2-(1H-indol-3-yl)acetic acid 433150.6864 422939.4697 281388.2294 410365.0474 1081033.103 1052314.047 1147592.379 1117640.844 1116728.869 884493.6715 980131.7921 779916.7749 1637420.069 1518206.887 1387494.371 L-Adrenaline 437016.5791 487078.0354 1740566.354 1027709.434 878390.8487 805246.6646 822751.8942 902769.6727 697954.8723 577688.3131 705041.7957 577943.1153 2879027.33 3750162.396 3168126.432 5-Methylcytidine 464445.7515 481906.7455 328354.2683 488522.3709 751024.5826 959919.9709 867213.3979 15253739.78 15111966.05 856910.4459 46302331.99 5830608.67 2656728.347 1989265.445 1639301.812 Chenodeoxycholic Acid 8401082.753 9086282.617 8363714.323 9359709.807 725328.3662 692736.8531 753077.299 649326.9414 576444.0672 524689.251 547411.8758 617805.7961 768361.4448 641980.7627 590352.927 Ip7G 1222421.855 1201753.372 737550.1739 1251382.023 6601458.061 4797078.173 5442047.972 16934702.08 1594895.282 1375078.243 1520504.706 1271665.227 1171412.419 1030631.527 1044827.279 LPG 16:1 10463901.43 9147037.553 4467606.673 7191795.571 3226020.868 764541.7046 1498741.575 4541500.341 7977037.621 22197181.03 11659877.25 57341438.8 4683163.009 4817554.547 4169547.929 Prostaglandin H1 6435254.278 3445138.207 6215217.548 6956917.794 549221.6812 542679.5663 659826.155 535391.9131 473419.4097 1044692.469 463974.942 388102.2573 615948.9669 571718.6572 464325.3113 Arachidic Acid 10279733.78 4067863.673 4895774.266 4305144.711 1404305.878 1201950.679 2775227.491 2094201.214 2097252.858 2159829.155 2266731.957 2114789.111 1632495.08 1825803.007 2259039.683 Reduced nicotinamide adenine dinucleotide 31565847.27 6120509.758 681992.5192 24485349.39 1292514.927 1522551.576 1744446.219 1706518.34 1507953.792 1356884.486 1591204.893 1249127.597 993312.4751 914992.3062 1634783.339 17-AAG 11502744.17 9726177.522 5676155.051 9928099.312 8948304.925 7673432.859 10525089.16 9099048.706 16589213.29 16544250.19 16000990.5 15106927.13 1905000.446 2094592.676 1995284.763 5-Phenylvaleric Acid 9413353.894 5889799.529 1621990.977 9993532.979 21855011.3 23221912.61 23902604.41 22827713.58 22365453.73 19823513.45 16405427.19 13612842.12 5831779.058 6117054.593 6346597.386 15-keto Prostaglandin E1 23282706.76 19477196.86 62950516.81 25149922.95 30455883.68 64238950.81 61375944.73 55564631.68 46867663.9 41870042.67 38807252.48 34208920.08 17994646.09 18779530.62 18237105.57 dAMP 1334667.123 1034792.142 1389825.026 1014456.764 1036067.595 972452.1893 1110155.668 1260784.073 2840142.543 1653671.241 752143.5441 2155555.368 5550783.868 5440403.883 5851814.959 2-Phosphoglyceric acid 2015080.363 1756653.561 1435395.659 944869.613 12150290.69 11877422.11 16227465.86 19591588.47 20181718.29 19000639.43 624751.7253 12574620.19 7918179.706 8082856.201 5234212.661 Prostaglandin K2 521189.399 509029.8089 8375380.899 472827.136 695693.1305 676287.4781 842746.5931 666921.6059 599643.101 551928.5709 611102.5207 521859.9826 738814.9994 657402.0702 652771.2284 Formononetin 664193.2492 638259.0775 422535.64 579693.6012 28299415 32040336.61 23057751.95 29757130.97 21957756.46 18272288.3 1282892.818 17671396.44 1683241.744 2102773.58 1955515.49 Deoxyguanosine diphosphate (dGDP) 10026115.98 12094180.2 10620582.63 10338038.25 18000515.43 12561478 19223981.75 53606253.13 28174928.19 45990471.66 38666110.16 34279808.63 14062873.18 14986875.35 19899990.99 UDP-D-glucuronate 46180101.37 41320518.54 1598281.339 43343782.07 72643125.3 69612359.18 99716354.82 76842315.5 75135424.2 76122736.09 77342265.43 74893019.08 37367639.56 35455013.18 35683275.14 α-Lactose 3139325.332 2194361.222 1967767.223 14598406.02 47918408.73 4684157.985 10380767.34 4277546.864 9107490.876 4420558.631 426945.0352 2998563.898 7803845.914 6585455.78 7706245.901 DGDG 8:0_15:0 7904273.031 7540222.509 4437378.397 7208393.367 283726.7077 252360.158 351780.8725 285386.8616 257906.2506 223597.2145 240759.4097 234797.1063 769239.3794 736648.9353 666489.8184 Cystine 239415.7868 247006.285 178667.1099 242184.3526 496180.3892 576034.3986 567729.3487 551597.6001 494558.4322 447018.2983 503459.3746 425760.0644 2591257.712 2098468.211 2522935.314 8,15-Dihete 1120412.326 1143767.793 6362686.973 1189182.575 2003277.833 2030767.62 2220052.61 2278982.235 1529035.526 1362160.019 1520162.568 1299617.971 1569624.577 1754141.593 2066799.544 nor-6β-Oxycodol 521743.072 777875.5562 354533.9362 760453.4728 1281819.718 843850.3402 1364512.007 1464001.179 1042662.782 847491.9219 3707655.734 762830.4659 3860360.654 4134456.854 3801137.596 trans-10-Heptadecenoic acid 6073288.047 5167876.04 9602935.046 4912032.882 7536552.439 8345015.202 8533851.584 5988039.707 13085462.53 10856136.21 14400138.12 9200257.807 5973211.998 6310241.831 6876371.142 4-(octyloxy)benzoic acid 5192800.444 7469459.257 2234898.984 7347381.942 26292303.35 24558760.58 26524214.67 27453290.66 25127848.96 17406269.69 16284320.84 9008003.323 7919945.968 8485308.233 8514632.311 Xanthurenic Acid 931303.7563 1706529.268 564650.6447 938397.3262 3521972.044 3843059.051 3809882.243 3909937.872 4257480.749 3466067.794 3493183.695 2849910.546 3142970.872 2602429.974 2728697.326 Dithranol 771981.4791 816007.3591 595256.8222 762163.5204 3833336.041 4394574.448 5349782.679 4354192.92 3435776.12 3190276.95 4485773.974 2962678.029 3251121.868 3590291.929 3588121.629 Morphine-3-glucuronide 530265.5793 509560.764 352662.5941 467604.6339 1005458.843 1284209.711 1292037.239 1244791.708 1095465.256 988634.3229 1024210.806 931343.2951 3358025.277 3146137.715 3349515.553 Estrone sulfate 23083587.25 9763579.136 5012949.086 11479996.7 1166956.121 1337529.098 1625259.959 1493133.848 5795979.561 12342038.48 11102595.46 20986910.42 2269437.859 2029757.941 1928286.639 Dl-Lanthionine 10675396.32 3810644.351 1748894.062 4640405.124 1024986.599 1310083.757 1180887.5 1387310.201 1149450.46 1169497.969 1103306.451 1225746.211 4304052.754 3762409.972 3432046.337 Taurocholic acid 6474473.002 1584791.293 974287.7488 3258890.826 12947150.81 11518771.58 14495256.08 14417761.96 14804594.9 10406529.12 14930928.14 11445537.09 2885459.654 2460223.468 2524361.949 Prostaglandin E2 2248959.325 2547950.864 7114713.773 3832814.99 11939375.28 9844667.219 10513248.67 9849662.591 10569637.38 8109898.972 8900906.294 5462678.533 4438284.284 4650110.465 5104033.14 PC(16:0/16:0) 4580603.426 2282249.42 2605929.212 1204193.978 242970.6514 222343.1777 284736.7112 230040.0947 210364.3479 189356.6376 206019.7103 210568.4495 225098.4506 201571.3289 196813.2359 L-Glutathione oxidized 1037622.916 1018292.204 634248.2818 1138431.437 1050619.145 1217555.182 1466253.278 1360249.14 1232602.124 1115932.821 1279152.293 1051812.247 6618479.966 6622209.396 6341368.641 Chlorogenic Acid Methyl Ester 2398842.732 2233372.792 1367495.054 2347402.237 5580442.912 5617459.094 5787924.653 5772059.71 3799468.368 3166651.809 3296199.96 3195824.28 2556696.009 2253951.562 2146959.176 2'-O-Methylguanosine 396928.0271 409234.9528 269341.6434 389538.7341 813322.5083 1035865.75 1059828.522 1088698.926 887081.9382 826324.6794 847132.2068 732429.0945 8097307.075 8732308.212 9741147.781 Argininosuccinic acid 112003.1144 117270.971 84590.03816 117545.59 245273.1634 278694.9805 279250.3536 320912.2864 236978.7568 213657.3269 239031.9363 207102.8449 172641.6975 207798.8069 301882.6463 D-Xylulose 5-phosphate 262182.6518 270494.9563 195657.1756 265214.49 543363.8772 630811.4771 621716.6716 604050.9 541587.6827 489526.7952 551335.0462 466247.0431 756080.3415 1092259.637 1191133.367 Guanosine 5'-diphospho-D-mannose 906790.2425 688034.747 443952.4329 719347.5854 1432052.03 1678244.174 1730194.973 1964951.699 1353778.828 1284397.269 1131351.421 1248194.049 867641.5462 854656.9567 868201.8739 2,3-Dinor prostaglandin E1 340939.1872 387882.071 264567.8737 465380.4059 588615.0996 689776.3674 811298.6196 780671.6557 697787.5925 633407.5874 742790.7555 583105.5671 2987320.002 3037023.943 3086247.657 8-iso-15-keto Prostaglandin F2α 780553.0378 1315956.414 5842081.22 1018256.625 12544130.74 12762368.81 9162130.981 10504337.62 10506801.67 8650870.903 9275971.558 6993302.932 1945737.588 1796761.09 2005203.476 DGDG 10:0_15:0 5192233.105 2366132.913 1085356.672 3197757.264 355272.1489 332129.9143 413319.2447 317900.4378 297472.2857 248246.9342 269681.828 225119.1988 340672.324 396520.001 437758.6767 N'-(benzoyloxy)-2-(2,2-dichlorocyclopropyl)ethanimidamide 7330293.713 6865775.848 4349393.615 6714575.333 419921.8837 492806.0868 593466.7691 550561.5398 498896.3441 638545.3913 513108.9758 1322748.397 1822172.74 1843950.429 1797855.046 Epoxomicin 287380.2395 293629.2948 202163.2391 287674.2402 596186.478 715116.2856 779598.1204 753297.1594 653479.4217 585384.0297 646090.6373 545323.3411 1037688.824 795400.2296 605939.048 11-deoxy Corticosterone 860845.9495 902881.0033 7076808.991 793952.6045 1226498.408 1211888.836 1473495.596 1195614.36 1057220.012 929924.307 1036129.03 866693.3898 1375510.933 1276737.694 1137575.705 Lauric acid ethyl ester 15321641 13397760.37 2476621.362 7526789.156 1300530.409 1879793.255 2505997.572 2132099.62 2158644.471 1246419.927 1044918.072 1438688.014 3358273.628 3959804.056 4109721.862 N'1-[1-(2-hydroxyphenyl)ethylidene]-3-methoxybenzene-1-carbohydrazide 9045959.675 9958839.096 903800.2706 10673414.65 5396630.437 2011909.117 9725980.9 15848008.64 7861249.692 1072745.858 7629382.624 10951881.18 4806271.983 4182929.693 3507396.721 D-Erythrose 4-phosphate 348710.4072 335094.6175 230025.9554 307503.6522 661204.4537 844515.1047 849662.6015 818593.2492 885221.4256 650140.4027 673536.0189 612464.9842 2730981.366 2952201.511 3356267.176 Ribulose-5-phosphate 2319861.087 2720411.847 1656069.056 2184033.709 4750799.249 1919494.989 3512556.126 4856339.359 3708115.891 5259852.683 3496391.352 2936958.287 3715060.65 3230484.706 3083419.178 13,14-Dihydro-15-keto Prostaglandin E2 319636.6433 342080.2889 3459952.836 293910.1737 498350.4624 471301.4094 545929.8783 464036.2737 417279.0147 540947.8604 409973.0724 333908.123 530126.452 444365.7647 422134.659 Dl-Glyceraldehyde3-phosphate 1120338.608 448958.5848 306498.0447 641964.5686 533056.1066 871998.9949 2054600.91 1153047.411 1343031.118 2071533.026 557125.7165 2050629.416 2374848.573 2143309.119 2046146.281 N-(1-benzothiophen-3-ylmethyl)-N'-(cyclopropylmethyl)thiourea 2907329.495 1309060.299 1660533.772 1419246.324 24419758.17 39364943.26 39943640.03 73342582.93 55808454.56 61457337.22 19685632.89 67652270.39 97713170.09 128394818 115073104.4 LPA 16:0 68669743.75 67138974.25 29966389.91 91323160.37 11558656.08 4259795.411 5538675.436 1913724.394 2787736.345 8342086.673 3535487.078 26470019.48 12568633.29 7628558.016 10376944.68 PG 15:0_18:4 1533170.471 1379394.199 1373687.36 1885478.354 2296474.918 2719238.186 2006217.578 2301350.795 1554678.204 1308706.257 1483647.85 1182275.609 1170317.161 1300984.304 974502.9804 Guanethidine Monosulfate 593705.4961 627253.4234 529898.823 647882.1089 883366.8248 913573.3132 1036411.816 866721.4707 793325.1344 708967.7861 871366.6929 704747.8859 907258.1287 801873.2072 757546.0393 LPG 20:0 1468533.617 1266956.509 1295972.826 1308023.835 1127715.376 996196.7198 3974567.291 1132463.029 1017558.273 911478.8374 953544.1599 914167.3886 1232046.1 826232.3424 805810.6431 LPG 15:1 8448566.056 9529926.698 3703998.744 3956509.425 1538249.369 1612206.252 1522343.419 1296904.593 1274295.35 1712554.938 1315154.421 2307513.826 1767334.031 1500292.984 1299998.667 2-Methoxyestradiol 292671.2502 298477.332 3352217.857 293630.8364 408384.8264 389574.4124 477994.7556 414165.6307 358280.777 303971.6185 343905.7444 288437.1199 454529.0312 406584.7557 379941.1753 L-Cysteinesulfinic acid 2084658.241 397732.6447 253581.4668 608899.8057 590605.2534 754694.4631 583746.298 2121882.619 1364836.317 1320714.625 499673.5229 1419625.528 2179136.494 2274569.823 2476515.023 FAHFA 18:1/20:3 3022194.738 361409.0123 320470.9239 319187.459 262265.9333 236078.9979 325172.5564 269420.1495 230356.7822 206684.5685 222548.6342 217037.3128 225082.8333 191370.5422 190874.2874 GDP 193438.323 296005.3647 190996.0385 228563.0264 467366.7138 568045.0526 533516.7057 795011.596 404269.2945 387476.0212 50896.29094 329605.2443 193949.3438 239736.3444 324967.6844 SMGDG O-27:0_20:3 327027.251 298586.0072 2435688.339 418510.3721 449500.2943 406678.2899 477248.5121 397520.2996 344371.6152 304845.3132 323907.5393 276967.2656 286409.6762 278570.2421 226212.8056 beta-Estradiol 17-Acetate 300780.1647 325673.0968 3367335.088 301107.7351 1211437.828 509218.881 509174.6107 866587.1312 833110.726 756979.9374 454435.9398 346816.8089 885538.2182 537426.1016 553207.3771 4-Butylresorcinol 4005873.117 4395846.984 4212112.666 5004775.547 5712124.624 3340778.898 7664277.761 7394158.549 7730738.785 7733370.03 8081890.986 6388681.216 3714642.42 3772352.667 3829909.598 Protoporphyrin IX 184113.9318 191035.7568 130165.0304 193658.2995 297718.492 347480.7564 343777.6486 392880.5886 341832.6368 339693.389 299394.4 286346.4072 737366.7507 682908.3826 421713.1725 Nicotinamide adenine dinucleotide phosphate 976942.2138 915199.9641 740407.4947 1609808.713 5653505.217 5811037.063 5534754.084 4297040.722 6227435.722 3905343.59 537636.7541 5302607.219 659297.0944 723430.3154 769696.0048 13,14-dihydro-15-keto-tetranor Prostaglandin D2 1248040.059 501751.8925 406323.8945 779843.4698 2684472.818 3259711.915 3267550.745 2687498.246 3278938.747 2938993.24 5184591.435 2916573.325 689629.0048 679783.8956 740212.6518 5-[4-(tert-butyl)phenoxy]-6-nitroisoindoline-1,3-dione 30847559.58 20039924.14 12786660.39 16903335.53 3604430.848 4403704.866 4505576.153 4628310.919 27336283.74 40870746.01 29428180.08 35164445.48 2958456.645 2805244.207 3185976.65 LPE 16:1 1845767.154 1607996.04 1479026.673 1561093.189 802066.5661 472104.2801 632491.3875 558991.493 437686.9681 802494.7871 553137.9869 1144481.07 2412509.242 1795902.657 1916140.703 Prostaglandin J2 4883215.127 2361876.633 15650552.49 4426095.116 3245407.905 2530717.469 3684360.967 3683620.006 3103112.493 2915473.822 2835773.155 2829074.248 2551910.856 2740082.362 2737409.847 glutathione disulfide 320345.0831 306476.1368 204642.4471 296149.2708 641487.795 783736.1968 795299.7989 823709.787 671166.3407 625197.3886 636422.1841 598551.5415 2015004.216 2092362.483 2110715.424 D-Ribulose 1,5-bisphosphate 10148475.52 8857350.089 8057487.618 11991600.16 17315344.08 14176811.43 17928713.76 16964010.44 19494471.22 14310685.41 16706414.71 15574525.75 5675009.943 6166266.923 5717032.682 (±)-Abscisic acid 8861797.149 9935639.46 15576030.86 9092644.786 1421369.934 1347463.191 1562427.473 1518843.94 5301954.887 10140088.97 8314556.026 12354220.14 2875514.309 3022689.207 2929851.156 Milbemectin A3 3530228.877 3593738.518 1692808.382 3037634.597 564124.4082 511861.3645 590005.7686 518597.5673 669133.2537 1598519.505 729423.2034 3090754.047 967586.5533 989741.4298 657599.5261 FAHFA 18:0/20:2 2262926.492 1014119.258 854133.8386 275529.7704 295932.2424 260655.2703 613187.3059 502272.7699 563766.4693 718664.3442 311385.7496 591044.0156 374397.9498 540600.9222 377718.0886 17α-Hydroxyprogesterone 1031645.201 1056555.322 4273135.41 981412.1262 1443998.499 1403719.629 1749226.436 1384279.584 1244634.595 1145597.093 1268420.06 1072565.762 1533503.355 1750996.712 2073150.807 FAHFA 18:0/2:0 3486276.065 1688847.078 1564730.637 1426306.577 375996.486 327437.5794 391394.7578 326232.0913 281701.1136 256309.712 276954.2205 312494.5272 607890.6709 613811.9738 588796.814 LPA 14:0 2381535.37 2632192.495 1821289.255 2325936.893 789171.9143 756556.2446 745799.138 626191.6266 597587.5218 585032.859 585506.8877 9422677.708 925783.6062 824621.0781 697338.7303 O-Phospho-L-serine 1434154.058 2987298.297 1532831.603 2399922.666 5802885.74 5303619.079 4286280.146 6069106.514 6104844.272 3478631.555 588606.6503 4096775.088 3400919.656 3646363.42 3207103.388 Histamine 161793.5389 170425.9396 118066.6332 157244.22 327538.7761 361330.1393 392761.1652 388493.0547 344590.7777 322176.3627 391044.783 293861.9024 658302.1151 526778.1613 748148.0634 15-OxoEDE 1250523.247 959682.1809 1089495.244 874655.4854 290351.8734 262658.1644 4944377.16 4343712.373 3860545.693 3623670.96 4265533.893 3258198.9 1164871.021 1274171.433 1672482.685 15(R)-Prostaglandin E2 334493.2317 361326.1465 5051163.511 320312.914 3763542.582 4030483.003 2818596.661 5861280.453 5593713.888 6745460.58 6974844.556 1836780.853 641910.8432 844633.4705 964197.6801 cAMP 95653.51703 96549.7094 65891.94021 95590.73153 199239.2512 228457.2597 255413.4549 255335.692 221501.7251 192086.4126 218997.2415 178133.3288 756397.2705 881793.8058 766756.0336 Mycophenolic acid 456134.2733 487282.8236 362340.7919 561424.448 9244020.514 10914159.07 8739418.133 17619344.36 9693766.779 8944378.732 830655.6033 6297997.205 1946639.825 2218092.035 2068403.122 Oxaloacetate 184068.3497 183237.3445 134213.4819 168485.5389 308825.5252 357059.5957 362280.7711 361632.8048 363675.1447 313033.9621 340201.0912 287126.9946 259518.3231 227776.3446 239044.8457 Trehalose 6-phosphate 6221732.358 7824299.925 5140828.361 7214484.226 11233888.5 10913307.88 11352286.08 9576661.501 9242774.645 9397688.263 9975085.642 8948555.525 5370014.479 4985777.988 4894770.661 L-Cystathionine 222057.926 229098.1061 165713.583 224625.7682 440202.4494 513627.7919 523028.0717 497795.2179 446145.7451 414609.0678 497118.6483 381286.8424 308846.0963 301510.8627 311516.8307 N-Sulfo-glucosamine sodium salt 3897093.961 1666385.041 1029226.23 3493085.272 8493525.043 8162687.774 9290510.428 10474620.09 8993479.116 7433070.449 7913548.988 5976324.56 2568807.039 2505831.845 2277045.888 LPA 12:0 440902.3452 474038.1377 331731.7993 426134.5386 725259.9077 685894.852 792932.3261 660926.0539 2059774.286 4020482.477 1564958.171 5038846.342 750710.2982 653418.922 584801.7408 (3beta,9xi)-3-(beta-D-Glucopyranosyloxy)-14-hydroxycard-20(22)-enolide 908387.0376 783698.0075 771473.8214 809100.9171 697567.9805 615371.4682 833737.4556 700504.7243 622089.7152 563811.1048 582785.2329 10640149.71 579527.1724 511080.401 498448.2034 Anserine 251570.3941 261028.2676 177855.4598 264611.6688 907509.1005 1063332.81 989413.0786 1387627.314 852519.151 475844.6244 409087.8214 869238.2745 937874.2064 1168682.764 929930.7232 4-(acetylamino)phenyl 3-chlorobenzoate 1109029.104 298321.8288 187457.3542 355548.4662 3371787.389 3183426.26 3234021.31 4611612.567 594634.783 569656.2549 551213.0816 591139.9677 425991.1542 419616.0327 421177.6682 Erucic acid 2184719.15 1946393.17 860334.617 1040564.295 1710511.764 580531.6358 1043123.275 740864.5554 802834.0732 680935.6885 773346.1354 729935.6827 582419.7439 696841.9268 545957.8642 Malonic acid 69688.83232 75001.28118 53882.91455 65666.32942 128844.801 156570.511 159547.5567 153901.1253 142140.9435 129366.7143 149823.7202 117126.2714 97819.69658 88834.7069 100581.6093 7-Methylxanthine 442956.566 168774.7959 109855.9877 178002.4922 354361.1397 390920.3572 400076.1753 447699.487 328792.8425 317823.983 279952.8023 308865.4996 187013.309 171851.9237 184538.4673 Xanthosine 4678751.998 229995.6981 155729.1278 219145.3021 401654.265 467844.3975 556279.5564 53253692.28 3177392.267 2299890.729 8155214.031 2655016.581 769536.92 471212.5567 444780.6925 CDP 138344.2976 170796.4885 100906.1219 133279.3994 806163.3543 507552.0371 730749.4875 321716.0848 598491.8571 283567.0863 308176.8877 538526.0243 1499411.954 1294124.482 1302645.901 Mestranol 38044401.74 30074872.14 37635268.4 33692957.32 9406555.897 14304177.56 6431585.252 8469110.825 11050688.27 23963930.45 16301738.11 39491420.82 18736535.28 19207391.94 18854184.19 D-Glucarate 210393.4117 217063.7772 157008.7892 211955.0429 436032.587 506206.5622 498908.264 484732.0326 434607.2463 392830.0056 422303.6044 374148.7297 1262448.222 1190985.893 1266454.788 Ergothioneine 148181.0801 155726.1505 103151.5348 156559.1146 262907.7158 314324.1312 288777.4832 31532520.3 3291067.44 2165888.482 284542.6255 251768.9397 151745.2689 147254.6094 161188.2265 ethyl 3-cyano-6-methyl-2-(phenylthio)isonicotinate 153189.779 158949.0002 108302.2455 161131.0552 247713.0848 824358.2698 286036.0512 335277.4464 284417.7275 950111.8647 253330.568 242729.3088 162295.0242 157457.1592 165210.5797 gamma-Nonanolactone 639873.3177 3565980.494 46320597.59 2377245.961 21720908.12 3737230.16 3944351.439 30738965.32 19862319.93 1370047.163 1601202.878 1473168.431 1118805.938 798984.6939 761947.6403 Lactobionic acid 399471.9284 414490.2097 282419.0174 420180.3395 645959.6999 753928.8663 745894.2347 852432.8651 741674.1433 737032.6183 650518.5617 621285.692 496240.2844 435544.5761 470582.6732 Deoxyribose 5-Phosphate 1907113.383 1531403.076 873966.8111 1687746.522 5490986.523 7135900.367 6995586.25 3647210.721 4627109.398 5944429.117 571477.5425 4280881.571 3166526.947 2907991.941 3449102.072 Orotidine 531561.6011 477939.4801 332267.0853 475304.7274 808489.4811 919175.8477 1063798.027 1035005.21 950937.1229 868746.6208 982814.4125 828270.4811 975739.5286 1340225.986 1140477.103 UDP-galactose 953522.0321 2733303.167 3538575.69 3349339.488 4366261.521 4878890.714 10043826.29 4737638.317 4417576.386 3904999.528 3936355.498 4157850.799 1750999.225 2519102.982 2577160.749 1-[4-mercapto-2-(2-methoxyphenyl)-6-methylpyrimidin-5-yl]ethan-1-one 9461250.89 4327122.669 3237127.347 4454476.369 5085606.352 7077460.782 6403176.112 7728969.981 8123969.269 8601813.286 4091414.556 7162388.378 51049208.64 53536182.73 53883529.82 Ureidosuccinic acid 10643810.42 5501805.657 3634054.657 5693269.062 6179477.221 6359929.992 6389745.317 6101326.429 7201285.06 9714139.831 4100527.8 8156572.534 2892699.105 3094051.182 3052188.201 L-Homocitrulline 98217.82173 101910.3537 69438.12251 103309.3811 158821.5595 185367.8462 183392.3782 209372.7864 182354.7879 168417.3442 155049.7185 152754.9823 101573.412 100953.858 105924.9734 Quinic acid 596241.2005 665049.5224 560693.5521 809054.3228 1560717.503 434219.5256 473228.0395 488513.0252 429313.5216 388553.9466 401390.8439 774816.2518 224892.1273 257688.4629 369186.2877 cis-Aconitic acid 113061.047 110422.7559 80466.12735 109571.6467 152886.4403 187718.3583 215922.6176 209304.911 195170.9332 171969.3059 197527.1453 165014.1399 432109.618 649489.1491 497165.5972 (3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate 184506.7211 177767.2874 121482.246 176137.6157 333685.1467 386878.3747 453507.4656 435134.0088 389659.1796 345541.1805 467325.2234 328723.9303 243817.2669 259571.5075 333133.1962 2,3-Dinor-TXB2 645313.7436 1175767.138 521756.7215 1015098.606 975355.7759 945850.0834 1053503.067 935922.9463 956383.9656 720208.6804 921048.2945 760373.1976 853173.2285 805777.9402 815373.8509 s7p 174214.7153 179738.0623 130009.9717 176229.3063 361053.5728 419160.6162 413117.3141 401378.79 359873.3299 325279.9934 366350.2426 309811.1004 251370.8827 240299.4587 259222.4704 LPC 16:0 3418244.525 2269051.547 2040637.229 557393.032 369597.7566 351847.2395 460730.3054 387630.9611 333567.8851 303048.5436 1491528.729 596050.7033 725107.1434 713393.045 1102732.313 LPE 18:1 902937.3001 667389.9323 1123907.978 701678.5138 1832080.277 2340372.957 379801.2076 319814.5839 278358.8014 278385.6077 277209.1961 331405.8297 380685.751 333368.9478 324347.3771 Citicoline 600295.911 610967.5845 417495.1704 613426.6398 1073382.223 1280429.316 1385881.641 1414501.986 1243671.658 1160359.465 1284303.2 1001242.577 1180937.854 828451.9787 658707.7333 7-Hydroxy-4-chromone 663197.8468 690124.7934 436798.3968 667166.1271 1345082.146 1127977.766 1332022.328 1462374.512 1106528.766 991840.272 2493779.445 769508.4418 2178764.856 2118187.476 2125218.822 Dl-3,4-Dihydroxymandelic Acid 791886.3542 713941.2554 510734.4097 532121.4867 989665.5588 1246956.057 1246022.139 1291795.657 1292489.764 1034384.808 1257600.532 1069636.178 401254.2964 696339.9637 697690.2345 1-[6-(benzyloxy)-3-(tert-butyl)-2-hydroxyphenyl]ethan-1-one 13786707.35 6878069.15 7504042.578 6781939.987 415507.051 839320.5129 513382.6145 732264.1102 1494656.314 4830514.325 3804455.437 4313033.425 2112461.464 1827933.902 1912819.784 6-phospho-D-glucono-1,5-lactone 211425.3687 220009.5938 139249.9426 212690.4439 306352.6534 413671.6314 515005.5181 762246.203 282927.8048 261309.6392 795008.9722 231873.2922 694583.3212 610331.1627 624260.453 D-Glucuronic acid 708038.7695 574821.7143 386883.6638 485275.0011 283478.1248 668796.1772 291898.395 193109.3853 205998.2057 157554.12 226528.5253 140205.858 219020.4913 192976.4407 185955.5208 Lysope 18:1 855356.3751 734525.2438 505279.2879 551210.7619 984673.1692 181487.3682 1225898.426 354705.2101 310487.2619 145134.1247 144677.7667 163819.1193 302109.6941 223464.6589 196227.2194 Tris(2-carboxyethyl)phosphine 133167.3526 131598.1419 86618.2945 123613.4136 247647.6995 280945.3969 331289.2735 317521.2306 295243.9673 253125.9462 290213.3081 243557.0013 164183.9082 149856.6772 169953.7826 Porphobilinogen 42229488.19 36120393.41 32162213.81 58192085.14 4099896260 4527591620 4235076743 5906811012 3614804696 3088339455 3234984562 1975185129 548172252.5 553983730.6 568187952.2 Guanosine-3',5'-cyclic monophosphate 14552053.49 17407231.79 10923969.09 10126124.89 33152166.52 20660040.86 24739825.1 34294459.84 27609240.61 23332859.47 30653586.24 21523766.41 5564571889 5520166258 5600634280 N-acetyl-L-ornithine 739929177.7 571646349.2 315782106.6 576222510.1 24482655.83 22580119.59 21273853.74 21777332.36 81406312.28 96002107.66 104983004.1 116121608.6 59500550.87 64758625.71 62830697.74 N6-Succinyl Adenosine 43815050.48 69847403.34 49576436.41 103815321.3 53147041.08 54288889.37 38697381.5 39715479.08 103546814.6 71361566.32 64794348.77 75111383.58 582424205 575861383 575520434.4 N-lactoyl-phenylalanine 1145684529 1218706910 670322767 988328680.4 22195842.97 24635657.99 21942035.01 18367080.68 220542054.9 282848653.1 273191754.2 213450614.5 226949750.2 236684770.2 237214338.9 Corey Lactone Diol 71181960.67 73418244.59 128005821.3 68306388.66 119596236.7 112569435.5 140532981 123992678.2 124938470.1 98404039.99 114842938.2 88621351.43 45591806.84 44516175.94 45782417.82 L-Tyrosinemethylester 24839003.91 26764135.3 11265396.73 28370958.8 56292331.62 61226030.65 67347893.57 54945208.03 55094454.2 48121604.77 47420587.96 40348906.13 23467106.91 22013786.08 26196152.19 3-methyl-5-oxo-5-(4-toluidino)pentanoic acid 7478946.696 11737931.01 2035433.506 14030305.31 14997526.95 9025303.712 13223399.54 13057503.02 9930780.368 8845382.036 9509658.696 10234935.1 698140084.1 705512503.7 712222400.7 Adenosine diphosphate (ADP) 60471896.91 31689465.46 74146153.89 48164710.8 31066793.22 45437407.11 34822833.58 92701338.46 339292274.3 190947066.9 1234535900 159456825.7 10091277.23 13228575.23 10245831.83 3-Methylindole 7230491.157 3884251.018 2430111.414 4259592.138 5605127.672 15520792.05 15751486.03 14208541.72 17229254.78 9470144.695 10307054.42 8078669.614 529836408.5 537282485.9 557812555.4 o-Toluic Acid 92210158.11 80039727.21 44610280.41 78020073.85 47448192.29 70732924.86 72886618.72 73925805.63 99439682.74 100035722.3 103685328.3 92479552.99 139127977.9 162519926.9 156068034.7 2-Deoxyuridine 921027.9179 630747.9784 477334.404 801901.8926 6826429.287 6341965.344 5699090.566 6820436.887 6156096.423 3870877.691 3520679.529 3578609.839 160680009.8 155814923.1 140893160.8 Pyridoxine 5305095.993 6793408.52 7174015.919 7437558.176 42905527.26 41994617.36 45559559.52 38705374.25 26083922.02 19726103.12 22744859.13 20047668.1 75860337.18 78441915.53 83783996.35 5-Methyluridine 18286114.26 8406044.879 6708065.918 3434276.413 28815499.68 27061494.33 26083345.9 46892821.27 26830118.24 23185896.78 25091574.29 19779156.14 311075964.7 323730799.7 335603946.1 4-Hydroxy-3-methylbenzoic acid 563679250.2 361777208.4 287128226.8 138613348 504914261 628699271.2 606924952.4 6095537543 1165195016 4608616492 5925302457 4318444337 2471983735 2462360559 2254538471 N-Acetyl-aspartic acid 17895760.44 17900538.89 12965388.99 20282053.67 992805938.7 1438177612 1382475104 1638117307 828178108.3 691757793.9 59864200.77 535490292.5 117914565.4 126163018.3 130040636.2 Pentadecanoic acid 778440736 800171732.5 403159923.8 590626457.7 5218361.526 3914754.135 6381982.036 4156762.596 9490007.903 17953449.5 10202722.13 44668386.71 109231480.5 107927429.8 105058271.1 4-Pyridoxic acid 28261453.38 49003980.01 13586533.27 21253273.2 84486435.87 100226298 108608225.3 76467218.66 43067907.21 41275734.92 45656244.35 35078567.02 16951353.72 14527186.3 14503769.17 5-Aminosalicylic Acid 50029011.45 41526688.52 26798606.33 37220127.45 70917653.69 138039916.2 126368402.8 140562478.2 149456277 99387154.4 83984897.63 84714484.52 44274051.51 63867304.24 47861864.92 Melatonin 2027680.277 1516688.859 1775723.231 2193718.974 145922547.1 158219236.2 155422832.5 138967646.5 278979609.5 254863836.9 265228185.7 227388916.6 216543934.6 231040302.3 220137010.2 Riboflavin-5-phosphate 8972887.138 7086275.526 18983434.32 5821594.945 16459899.99 11579084.05 15389526.19 13864495.11 13684237.71 1515614.574 10787073.92 2282184.855 11444505.37 10184347.99 10291734.63 Ala-Gln 2706056.461 3479393.401 2579688.834 3269932.361 5474794.294 4413128.92 5109934.975 6563227.965 6779340.456 6315311.558 4992554.37 5760450.399 13297547.72 13423782.42 13901857.99 Metanephrine 4598732.577 4355663.573 994256.7817 4510249.309 280935781 313770508.9 289262453.1 319389977.3 133916278 104376548.8 116447248.4 93741269.96 48872301.2 56498742.29 51411054.17 Royal jelly acid 16273458.87 15508883.13 12477789.29 15345762.96 147370592.3 80911289.97 87582333.58 80874347.54 43458628.41 55044692.42 37913329.77 29983982.75 40708610.29 36922368.77 39438147.71 Dimetghyl 4-Hydroxyisophthalate 301656579.8 240452629.9 171539858.4 346866892.3 63970656.85 64273797.4 45583393.03 58233751.42 157593689.6 143728396.5 174624796.1 143290584.5 27873690.38 31557174.01 32053470.38 Gentisic acid 8941754.502 10013948.08 6511348.894 8121205.566 59557323.57 82202549.9 87714575.91 93446290.06 60875665.86 57945101.1 62658978.21 51004280.73 56372235.86 58438798.86 59196546.73 Guanosine 5'-diphosphate (GDP) 3388432.273 4841775.487 3363305.342 4708227.229 14276582.45 15084923.39 7378201.429 14535076.13 4555192.876 4226668.004 2062876.117 3055192.834 48251757.32 44439917.04 45099506.34 2-Methylbutyroylcarnitine 1099734.68 1146661.752 808777.1699 1124667.373 1861376.026 1812622.932 2071149.685 1675361.165 1475983.847 1322457.526 1541353.352 1158670.108 54393389.56 55654034.3 52201572.96 4-Hydroxy-L-Glutamic Acid 342429.7966 355303.5597 242091.3206 360181.1741 9929537.705 707736.4779 7938336.109 749455.9267 635767.6421 631788.8983 575207.0797 542580.2451 364074.8754 355389.795 369300.26 Tetradecanedioic acid 17603722.93 12065195.53 8526175.12 13548712.23 38527333.49 43632822.19 42852129.52 34567257.75 40552734.42 32096429.74 54627156.95 26365026.41 24438007.55 23736919.47 24201590.94 Methyldopa 59807190.1 57708278.84 29770144.41 54392104.49 267955510.6 265663264.7 245896297.9 355036852.3 164724502 127394744.1 129729905.7 115084869.3 57039508.9 74303116.34 66141546.48 Propionyl-L-carnitine 8116554.362 6744227.577 9425170.534 6294228.711 6790687.174 5511057.306 7110653.365 12332103.07 9127740.083 5599351.991 5679297.707 6897399.107 68447117.88 46378827.37 52052375.79 Levodopa 6894515.397 8892823.984 5211742.542 8447566.756 62554896.42 26242165.78 29088248.87 4086274.343 17256719.76 17949762.64 17333546.7 14530445.39 28674767.73 19908099.69 29510157.13 Phenylpyruvic acid 371124266.5 348642713.9 281149619.3 379313358.8 95012032.65 62041649.07 165641773.6 16759780.79 132909022.3 135422107 173748980.9 180305425 219070583.5 248509073.6 223203404.4 7-Hydroxy-3,4-dihydrocarbostyril 2425319.653 2300749.739 1441731.054 2485437.41 5624588.075 5420804.098 5781226.635 5807403.996 3841404.516 3201603.325 3366566.426 3231097.784 21061279.52 19953843.67 21042930.48 2-(3,4-dimethoxyphenyl)ethanamine 969392.4671 1007627.771 804958.5897 940317.1884 4154822.135 3445593.657 3295202.179 1937185.983 1729722.074 1456539.558 1679342.072 1229989.125 74225985.87 74443248.37 69774313.65 Cytidine 229187.9658 628296.5374 1017143.366 626876.8708 861062.8929 538348.7757 2251568.73 1668897.98 451438.793 1686255.078 696164.7891 389383.7997 6133438.352 5851452.584 5142086.174 Nicotinate ribonucleoside 3003950.144 3089557.385 1876426.046 3123138.472 199454266.8 208096078.1 208747572.7 218687890.5 138898873.4 92550603.87 94132998.23 77101152.26 63268821.06 68766247.68 63808968.46 D-(+)-Maltose 297659.0554 308849.6475 210439.2623 313089.5416 481324.8202 561776.0304 555789.1746 635174.4475 552644.6521 549186.1064 484721.771 462939.4435 1307143.358 1352103.609 1426252.072 (R)-3-Hydroxy myristic acid 1360155.609 1285591.026 2223425.396 1382959.261 10084126.72 8307152.252 7930164.809 5902964.086 7475156.193 4368149.749 5231713.348 8958707.438 2940163.052 3418557.294 3994532.21 L-Tryptophan 97762216.54 96528355.94 56776193.16 113511442.7 24474817.87 22922219.41 24831245 23399424.47 45466722.38 47279699.31 49899016.99 41129688.56 50393816.28 48627640.85 49702709.46 Serotonin 124416087 56110277.31 44847154.07 50627538.33 11594029.74 18783272.95 13088612.33 9639298.422 39800024.53 91100427.07 81557949.93 88778134.8 37128572.31 37968509.37 39015969.22 4-[2-(2-oxo-1-imidazolidinyl)ethyl]-1lambda~6~,4-thiazinane-1,1-dione 630331.0215 578160.3087 543191.2023 877314.6537 3499900.856 5073789.778 3869349.502 7087153.422 5076377.448 4743408.207 3566247.288 3732223.998 298513086.5 266584136.5 267882499.6 Methyl nicotinate 248767974.6 182743801.4 112882868 257256556.6 32205960.14 37380209.86 40150151.99 38068579.31 131866011.2 113858197.3 121364773.7 115785195.6 31560999.76 33151950.14 33496218.18 Boc-beta-cyano-L-alanine 221060870.9 164016634.7 87100995.88 176894126.2 62753096.98 49942221.07 67288231.97 51296630.33 78944063.38 74510868.78 80646517.32 72837636.2 40356483.03 47083741.67 42235571.49 N alpha-Acetyl-L-Arginine 21397204.04 15605978.13 8526731.426 27706604.49 1275679.201 1629345.278 1639276.479 1579333.558 6234917.594 6453004.902 1428772.963 17521090.44 4796913.49 4394199.101 4833569.828 Lipoic acid 29638239.56 29755370.88 18184064.99 28666713.21 78006756.58 81705318.4 77241900.1 29278576.49 27046779.4 45944180.63 49407789.29 37192527.06 17365201.5 16982015.8 16812370.57 L-beta-Imidazolelactic acid 197379399.6 197531753.2 109918081.5 190910022.1 33087089.19 33935730.7 36679399.72 29605636.69 93466384.6 103894224.3 119895545.5 116986918.1 18393825.23 19327532.94 19193775.78 L-lysine 91322848.07 97411184.52 64401372.41 120999328.4 2351235.946 2186069.677 1994752.761 3496612.97 38147558.24 38499705.84 8050345.512 64422456.69 16294385.81 15322310.75 13557425.51 2-(acetylamino)-3-[4-(acetylamino)phenyl]acrylic acid 450177257.6 263178762.1 164700743.5 227060417.5 232481064.4 231164331.4 261358428.1 231701925.7 338257226.8 384090934 365673663.4 104281849.8 59297387.93 75724757.45 56528050.96 Homovanillic acid 2650809648 2412076414 1367907713 2577957521 1129392446 434600450.9 534649263.1 239804643.6 1286755989 1576778443 2119293533 1812085539 5631920049 5748330325 5868532545 2,5-Furandicarboxylic acid 25501185.41 25948676.95 17649062.95 29292961.44 1302516.012 1559120.328 1770897.03 1733370.174 8276363.814 6756803.758 5495404.584 7091983.543 8648113.365 9723095.992 10722705.48 Oxaceprol 85243600.94 86357284.36 59064085.59 85232178.28 171522951.8 174635764.3 196201884.9 168890011.8 149488344.4 138528246.1 152757138.9 127655063.3 138488754.7 148345305.1 153028426.5 Thymidine 16607852.7 16185920.07 7960349.377 24866792.11 17792219.24 20607051.83 21736300.48 28461092 34455929.28 63632290.06 262978608 35331029.63 19768523.49 19585466.2 21280601.64 Glycerol-3-phosphate 71473603.95 72023804.15 37358682.49 52947338.35 621877.5209 613620.142 625437.4266 502272.7849 483466.4504 508057.8416 484276.8609 4859022.945 11345595.76 11572199.13 11011534.69 L-Homocystine 997158.949 5871436.677 160006.7664 237940.9262 8498241.734 1912764.319 589980.2335 2258170.964 496088.8048 448285.9529 494020.5352 420303.6785 1258778 1124961.159 942253.9207 Stearic acid 270602249.7 176525991 135502099 169304485.5 59100851.02 40940748.52 281577881.6 196166572.5 233191167.8 177008584.4 189399744.6 168530809.5 107949017.7 124970650.3 118454825.2 Ne-(1-Carboxymethyl)-L-lysine 7355833.173 7651460.801 4721739.979 8020332.931 11563850.65 11481540.44 11774504.37 11975954.61 11729837.63 9784105.106 9769479.137 9624865.836 13908505.07 12667872.6 13147758.61 Roquefortine C 2956818.375 2759281.787 1654294.058 2844768.594 3791190.466 3877791.175 3854422.39 3661733.908 4643557.633 5287557.658 4206008.679 3597467.06 53364595.71 56261984.05 54151281.72 N-Acetyl-D-tryptophan 47876698.1 44228696.62 33019539.46 48272562.72 27381560.72 25232785.22 26737683.33 25620655.19 44804321.57 41450272.17 74345763.73 40242002.37 149607951.7 143742853.9 160080275.7 Dl-3-Hydroxy-kynurenine 8761556.628 6837887.06 4105705.51 5421507.007 18803907.53 20116337.94 20164536.56 3357047.55 22256399.57 19525208.97 21325780.53 16136957.83 15419180.83 16915213.89 16214834.6 aminoimidazole carboxamide ribonucleotide 544446.5221 606286.3852 377068.5338 538151.4414 928327.487 833019.1397 898423.3126 907931.4238 788072.3716 671469.9588 2619266.604 622283.8922 6428212.003 5613495.32 6382631.044 Adenylosuccinic acid 1721740.915 3768951.302 3059667.405 4052718.84 70462053.44 76530682.14 46506298.32 56139171.73 71965408.45 40385264.54 24879506.96 40586912.79 64163855.74 65539605.57 64331829.32 Traumatic acid 36733175.01 1049480.82 6608953.463 33021635.26 180228502.5 196680074.5 218407708.9 145425114.5 150887764.2 121467155.8 160992114.3 144066248.6 42055937.51 40809171.64 43775788.75 3-Nitro-L-Tyrosine 2200913.626 1979938.659 1258614.105 2105445.772 4839314.736 4663982.882 5140632.315 5156382.55 4345908.736 3201801.145 3510858.235 3145011.167 35820664.01 36850580.55 34210430.69 Phenylacetylglutamine 3657850.244 3922322.592 2897237.728 4763096.585 11615046.69 11320566.77 9278330.326 8871594.955 11059655.59 7319699.678 1773325.474 7907203.73 27743571.62 29012188.13 30263463.39 Asp-Phe 157677801.3 90900362.71 61918427.5 69720813.96 25982709.28 21736475.45 24922624.35 21488396.89 35943350.21 68442729.28 59847972.96 49113844.17 20053283.17 22449208.4 23592573.95 N-Carbamyl-L-glutamicacid 3261064.758 3628397.139 2663960.736 3928787.856 7366305.657 8542227.424 9204065.265 9150689.275 8034282.778 6911084.211 6231710.18 6242802.936 9719792.982 10655708.06 11220166.54 7,8-Dihydrofolate 1747910.236 1749659.503 1145243.101 1991717.777 2226774.124 2057100.744 2261910.258 2210884.53 2179857.837 1879418.115 2078182.899 1738076.125 11542295.58 17410588.8 10910753.14 Isoproterenol 1603684.975 1473374.976 1018147.454 1490461.637 6791780.66 7554072.308 7420896.918 8138278.853 8745748.006 6981961.654 6836902.625 5931901.604 13490081.93 13720315.96 13481942.39 Nor-9-carboxy-δ9-THC 1342471.472 1449800.197 871936.3117 1383593.104 320694784.5 376122372.3 349889627.1 465507671.3 401434873.6 306426698.3 298215958.9 271851539.4 169745774.3 172259108.3 168131114.1 MGMG (18:2) 871379.2191 737231.1094 481483.9908 779165.7559 1456867.158 1849893.807 1861169.298 1756579.364 1578008.931 1424119.827 1475367.466 1341592.56 10486528.78 10367804.36 10964197.43 5'-Adenylic acid 1988301.09 2063563.94 2270766.476 1907945.052 5461553.454 6846113.579 5307670.291 6058500.16 6269073.046 6801711.955 2734041.78 6505726.876 28416184.49 35300953.72 35548224.85 Hydrocortisone acetate 1773597.043 1579543.223 1049187.544 1756263.262 7554244.912 8242941.431 7804698.402 8386389.189 9131830.658 7434336.409 7492497.052 6112746.488 15536553.72 17725265.33 17671952.87 Tyrosylalanine 92131055.29 88835476.09 64276935.42 98565077 2792743.023 2592852.611 2926104.438 2796647.794 78570212.45 80787914.85 103021133 80768078.76 6769204.679 7179907.811 7472726.579 mesaconic acid 26517868.35 24050265.12 13818029.61 19200745.65 726857275 733170994.2 814582360.6 816862933.5 470375409.8 287670525.8 351520019.6 307851950 79453376.28 84793617.11 87044880.93 N-Acetyl-Asp-Glu 5034238.039 3851873.504 2944204.114 3037797.208 1914183.907 1795932.912 1671996.143 1839576.645 2271601.839 3043430.757 2840544.435 3502167.315 2006752.97 2812311.179 2545943.595 Abametapir 12667728.99 9395204.692 9771874.396 10572312.51 25008164.32 23651249.66 23874785.72 33777583.7 19437779.8 17478474.51 16204347.34 14535908.48 73836595.15 76061601.1 74986651 Syringic acid 2972037.881 3309588.21 3447938.844 5374712.468 12941990.06 7830111.821 5895176.586 4196547.277 7047549.379 6670448.888 8759020.738 5150456.917 6721965.953 8029356.227 9276239.616 Guggulsterone 10618151.83 10480277.75 225567.9308 10973012.3 32998616.29 31372409.42 34321288.23 38772810.93 28500794.04 22528983.9 25044175.83 20694568.84 9584036.145 10713927.13 10354378.99 Methylmalonate 135647644.7 208433199.8 166719190.3 229595466 548710371.1 616932330.5 564450901.7 483786038.8 675791726.9 674651013.6 221470753.7 615914066.4 430069112.4 412509301.6 465571860.3 Nonanoic acid 31747936.04 25497647.54 6829373.437 31459663.33 60441364.36 79250553.44 77644159.01 57025282.89 60880303.58 51259743.19 50910127.95 46826389.86 29825378.67 30518121 31785266.17 D-2-Aminoadipic acid 13708619.68 13985470.33 9565294.627 21915658.25 13290568.5 13312590.43 14155072.88 15012173.87 20123707.14 14912045.95 18441010.6 12073832.15 14893284.14 14785193.48 14619013.37 Glutathione 3378747.184 3464179.458 1885299.157 2775308.115 2873011.263 2809445.188 3170535.031 3030264.294 3076622.794 4577383.362 2923398.203 3485289.415 8033663.101 8569534.258 9807673.34 4-Methoxycinnamic Acid 29767129.98 41269089.7 21773092.62 16844629.51 47967948.29 44399944.78 46382018.25 30765167.84 20884848.63 34244841.5 46492147.19 14142773.19 3593449.565 4381913.798 3084880.287 Thromoboxane B1 486918.5751 394434.6793 242060.0952 380037.4644 739117.7794 967568.2332 993246.6222 1099478.898 746838.9344 732337.2224 672293.1358 734807.4836 8794168.484 9247297.205 9896370.225 Indoxylsulfuric acid 949117.4566 957291.8614 619979.2407 965336.1924 1786832.612 1955915.183 1906851.008 1985741.803 1837691.585 1586594.643 1561844.133 1346487.719 9011328.228 5622362.563 5265560.475 3-Methyladipic acid 4598016.123 5056677.829 4790455.739 4260080.837 11352052.86 11499159.69 13014803.98 12861806.54 9641757.716 8249838.839 9410053.598 7951367.998 103833038.3 101999935.1 100645035.2 Arachidonic acid 17342148.39 12076761.54 1063667.868 10740610.85 252930.1951 227053.619 274327.8138 214908.296 201345.5178 195710.664 201073.5781 273756.6518 4226702.835 3362209.291 3620385.675 Ala-trp 22356971.07 24959710.89 14599427.32 27218274.83 39547983.27 38102766.24 38930952.62 33677154.57 54410846.16 57820315.31 60939152.87 46080930.01 31865964.23 31243859.97 33415543.89 Monobutyl phthalate 31603500.09 23583117.17 7173404.265 27180736.36 94162623.87 91280544.73 92569221.79 87278682.68 82077112.5 60765551.12 80944554.66 64011772.47 13755474.8 14314382.19 13556429.35 geranyl pp 1278361.476 510150.4128 348974.4742 493720.2449 928848.304 1053737.45 1249590.753 1190921.85 1640943.719 4142329.91 1124631.555 4381671.962 2109516.594 2346342.259 1691334.898 beta-Nicotinamide adenine dinucleotide phosphate 202346.0558 230171.6961 150113.5193 206771.0464 425793.3918 483241.8658 476820.6241 505689.9006 429860.9799 381290.8658 4471874.778 360076.8255 208875.6151 223464.9795 234065.686 Quinolinic acid 1592878.351 1657924.512 919691.155 1691124.74 2981208.919 3062431.447 3009284.818 3016147.089 3240330.141 2800803.797 3153650.703 2138359.369 4276443.144 3223441.658 2709421.974 2,3,4-Trihydroxybenzoic acid 5755844.182 5293948.272 3724276.292 6186834.479 18536619.59 16000251.79 23731749.79 29654215.17 29225522.16 57478536.13 20577166.88 15431035.16 14517327.18 17302974.98 12304866.93 Lactitol 595135.2806 458412.0104 298381.6624 483475.5088 936015.2846 1010747.391 1037000.113 1198699.656 893039.6695 863246.9692 807960.3958 819521.7922 3685589.039 4252339.85 4262766.307 lipoamide 12299069.09 12696460.15 9704378.902 13553325.88 54275350.62 52097393.3 47369041.56 43186987.72 61451375.11 37285405.75 40127813.81 28728376.96 2613475.184 2313343.45 2423629.671 gamma-Glutamylcysteine 15261224.61 9448240.544 6693361.25 9783479.004 425841.4221 544288.0233 491722.1023 1818563.52 13766828.09 13470502.38 3801845.708 14609311.48 2994997.086 2867335.415 2737349.905 Octanedioic acid 45208285.54 49270009.36 52016070.22 68258990.27 94787256.69 57219007.3 131963427 81509950.95 77089555.83 77643179.73 95731182.02 52647127.85 16037106.47 15920449.82 13934049.1 Kynurenic acid 2021029.686 1656948.091 1155611.986 1565094.706 9958627.784 12627299.58 12759766.36 12528606.87 8424067.032 10501436.89 11800612.84 8104540.52 20718048.42 21795132.15 29186935.83 3-(3-Methoxyphenyl)propionic acid 10009292.72 13264989.07 14540771.44 13619936.15 24115395.84 24442023.04 26393617.88 25816844.18 19573713.17 14801838.4 17422720.4 13286844.1 8896023.949 9930330.707 10091191.84 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Formula Molecular Weight RT [min] m/z Kegg_ID HMDB_ID Lipidmaps_ID 2-Hydroxycaproic acid C6 H12 O3 132.07848 5.844 131.0712 -- HMDB0001624 -- trans-Cinnamic acid C9 H8 O2 148.05228 5.625 147.045 cpd:C00423 HMDB0000930 -- N-Acetyl-L-phenylalanine C11 H13 N O3 207.08938 5.621 206.0821 cpd:C03519 HMDB0000512 -- N-Acetyl-D-alloisoleucine C8 H15 N O3 173.10501 5.595 172.09774 -- -- -- Guanosine monophosphate (GMP) C10 H14 N5 O8 P 363.0583 2.097 362.05102 cpd:C00144 -- -- 2-Hydroxyvaleric acid C5 H10 O3 118.06286 5.209 117.05559 -- HMDB0001863 -- 3-Phenyllactic acid C9 H10 O3 166.06283 0.579 165.05555 cpd:C01479 HMDB0000779 -- Cholic acid C24 H40 O5 408.2878 6.993 407.2805 cpd:C00695 HMDB0000619 LMST04010001 Coenzyme A C21 H36 N7 O16 P3 S 767.11549 5.188 382.55041 cpd:C00010 HMDB0001423 -- (2R)-2,3-Dihydroxypropanoic acid C3 H6 O4 106.02654 1.405 105.01926 cpd:C00258 HMDB0000148 -- Hippuric acid C9 H9 N O3 179.05808 5.348 178.05079 cpd:C01586 HMDB0000714 -- DL-4-Hydroxyphenyllactic acid C9 H10 O4 182.05794 6.723 181.05067 -- -- -- trans-Aconitic acid C6 H6 O6 174.01626 2.083 173.00898 cpd:C02341 HMDB0000958 -- D-(-)-Mannitol C6 H14 O6 182.07894 1.329 181.07167 -- HMDB0000765 -- 2-Isopropylmalic acid C7 H12 O5 176.06824 5.401 175.06097 cpd:C02504 HMDB0000402 -- D-Alanyl-D-alanine C6 H12 N2 O3 160.08466 1.4 159.07738 cpd:C00993 HMDB0003459 -- Ethyl myristate C16 H32 O2 256.24041 9.72 255.23314 -- HMDB0034153 -- Citric acid C6 H8 O7 192.02701 1.92 191.01973 cpd:C00158 HMDB0000094 -- Fumaric acid C4 H4 O4 116.01088 1.892 115.0036 cpd:C00122 HMDB0000134 -- 2-Deoxyribose 5-phosphate C5 H11 O7 P 214.02429 0.905 213.01701 -- HMDB0001031 -- D-(-)-Fructose C6 H12 O6 180.06331 1.364 179.05603 cpd:C02336 HMDB0000660 -- Dodecanedioic acid C12 H22 O4 230.15181 6.341 229.14454 cpd:C02678 HMDB0000623 LMFA01170009 Sucrose C12 H22 O11 342.11645 1.399 341.10901 cpd:C00089 HMDB0000258 -- N-α-Acetyl-L-asparagine C6 H10 N2 O4 174.06385 1.867 173.05657 -- -- -- Isopentenyl pyrophosphate C5 H12 O7 P2 246.00572 0.588 244.99843 cpd:C00129 HMDB0001347 LMPR01010008 N-Acetylaspartic acid C6 H9 N O5 175.04792 1.412 174.04065 -- HMDB0000812 -- Jasmonic acid C12 H18 O3 210.12561 6.071 209.11834 cpd:C08491 HMDB0032797 LMFA02020001 Acetyl-CoA C23 H38 N7 O17 P3 S 809.12713 5.749 403.55612 cpd:C00024 HMDB0001206 LMFA07050281 Glycoursodeoxycholic acid C26 H43 N O5 449.31473 6.454 448.30745 -- HMDB0000708 LMST05030016 UDP-N-acetylglucosamine C17 H27 N3 O17 P2 607.08253 2.019 606.07526 cpd:C00043 HMDB0000290 -- Uridine monophosphate (UMP) C9 H13 N2 O9 P 324.03593 1.433 323.02863 cpd:C00105 -- -- Testosterone sulfate C19 H28 O5 S 368.16603 6.256 367.15875 -- HMDB0002833 LMST05020032 Thymidine 5'-monophosphate C10 H15 N2 O8 P 322.05673 2.255 321.04945 cpd:C00364 HMDB0001227 -- D-Glucose 6-phosphate C6 H13 O9 P 260.0297 1.273 259.02242 cpd:C00092 HMDB0001401 -- Uridine 5'-diphosphogalactose C15 H24 N2 O17 P2 566.05583 1.591 565.04855 -- HMDB0012305 -- N-Acetyl-1-aspartylglutamic acid C11 H16 N2 O8 304.09072 4.164 303.08345 cpd:C12270 HMDB0255414 -- D-ribose 5-phosphate C5 H11 O8 P 230.01904 1.313 211.00113 cpd:C00117 HMDB0001548 -- Inosine-5'-monophosphate (IMP) C10 H13 N4 O8 P 348.04736 1.689 347.04008 cpd:C00130 -- -- N-Acetyl-L-tyrosine C11 H13 N O4 223.0843 5.216 222.07701 -- HMDB0000866 -- N-Acetyl-DL-tryptophan C13 H14 N2 O3 246.10044 5.576 245.09315 -- -- -- 5-Hydroxytryptophan C11 H12 N2 O3 220.08456 4.961 219.07727 cpd:C01017 HMDB0000472 -- Adenosine 5'-monophosphate C10 H14 N5 O7 P 347.06334 1.095 346.05606 cpd:C00020 HMDB0000045 -- Flavin mononucleotide (FMN) C17 H21 N4 O9 P 456.10495 5.303 455.09773 cpd:C00061 -- -- N-Acetylneuraminic acid C11 H19 N O9 309.10604 1.361 308.09874 cpd:C00270 HMDB0000230 -- Taurochenodeoxycholic acid C26 H45 N O6 S 499.29742 7.138 498.29014 cpd:C05465 HMDB0242411 LMST05040005 Uridine C9 H12 N2 O6 244.06963 2.086 243.06234 cpd:C00299 HMDB0000296 -- Glycyl-L-leucine C8 H16 N2 O3 188.11606 0.964 187.10878 cpd:C02155 HMDB0028929 -- N-Acetyl-L-methionine C7 H13 N O3 S 191.06157 5.246 190.05429 cpd:C02712 HMDB0011745 -- Guanosine C10 H13 N5 O5 283.09169 3.185 282.08441 cpd:C00387 HMDB0000133 -- Terephthalic acid C8 H6 O4 166.02641 5.374 165.01913 cpd:C06337 HMDB0002428 -- Flavin adenine dinucleotide (FAD) C27 H33 N9 O15 P2 785.15816 5.246 784.15088 -- -- -- N-Acetyl-DL-glutamic acid C7 H11 N O5 189.06362 1.791 188.05637 -- -- -- Azelaic acid C9 H16 O4 188.10484 5.773 187.09756 cpd:C08261 HMDB0000784 LMFA01170054 Phenylacetylglycine C10 H11 N O3 193.07382 5.572 192.06655 cpd:C05598 HMDB0000821 -- Glycocholic acid C26 H43 N O6 465.30948 6.607 464.3022 cpd:C01921 HMDB0000138 LMST05030001 L-(-)-3-Phenyllactic acid C9 H10 O3 120.05727 5.627 119.05008 -- HMDB0000748 -- LPG 15:0 C21 H43 O9 P 470.26404 8.817 469.25676 -- -- LMGP04050034 ethyl 3-(1,3-benzodioxol-5-ylamino)-2-cyanoacrylate C13 H12 N2 O4 260.083 5.184 259.0757 -- -- -- 3-(benzoylamino)benzyl benzoate C21 H17 N O3 331.12026 5.219 330.11299 -- -- -- 4-Hydroxybenzoic acid C7 H6 O3 138.03153 5.845 137.02425 cpd:C00156 HMDB0000500 -- 4-Methyl-2-Oxopentanoic Acid C6 H10 O3 130.06287 5.489 129.05559 -- HMDB0000695 -- Capryloylglycine C10 H19 N O3 201.13646 5.848 200.12918 -- HMDB0000832 -- LPG 17:0 C23 H47 O9 P 498.29596 11.052 497.28868 -- -- LMGP04050033 3'-Dephosphocoenzyme A C21 H35 N7 O13 P2 S 687.14968 4.988 686.14241 cpd:C00882 HMDB0001373 -- 2-Hydroxy-4-methylthiobutanoic acid C5 H10 O3 S 150.03488 5.163 149.0276 -- HMDB0037115 -- o-Veratraldehyde C9 H10 O3 166.06279 6.075 165.05552 -- -- -- Agnuside C22 H26 O11 466.15258 6.851 447.13474 cpd:C09765 HMDB0036561 -- Perillic acid C10 H14 O2 166.09922 6.168 165.09194 cpd:C11924 HMDB0004586 LMPR0102090041 4-Methylphenol C7 H8 O 108.05741 5.362 107.05013 cpd:C01468 HMDB0001858 -- 17(S)-HpDHA C22 H32 O4 175.09774 5.521 395.19368 -- -- -- 6-Hydroxymelatonin C13 H16 N2 O3 248.11589 5.183 247.10882 cpd:C05643 HMDB0004081 -- Rotenone C23 H22 O6 197.07048 5.25 393.13384 cpd:C07593 HMDB0034436 LMPK12060007 3-Hydroxydecanoic acid C10 H20 O3 188.14121 6.489 187.13394 -- HMDB0010725 -- S-Adenosyl-L-methionine C15 H22 N6 O5 S 398.13579 5.211 397.12851 cpd:C00019 HMDB0001185 -- 4-[2-(trifluoromethyl)phenyl]-5-undecyl-4H-1,2,4-triazole-3-thiol C20 H28 F3 N3 S 399.20058 5.563 398.1933 -- -- -- ST 24:1;O4;T C26 H45 N O7 S 515.29211 6.658 514.28483 -- -- -- N-Acetylvaline C7 H13 N O3 159.08938 5.558 158.0821 -- HMDB0011757 -- Elaidic acid C18 H34 O2 282.25582 9.885 281.24854 cpd:C01712 HMDB0000573 -- Salsolinol C10 H13 N O2 179.09449 5.217 178.08722 cpd:C09642 HMDB0042012 -- 5-Methoxyindoleacetic acid C11 H11 N O3 159.07168 5.443 204.06989 cpd:C05660 HMDB0004096 -- Cyclohexaneacetic acid C8 H14 O2 142.09935 5.768 187.09755 -- HMDB0031403 -- Adenosine diphosphate ribose C15 H23 N5 O14 P2 559.07211 1.423 558.06479 cpd:C00301 HMDB0001178 -- 4-Methylhippuric acid C10 H11 N O3 147.06839 5.577 146.06099 -- HMDB0013292 -- 3-Methyl-2-oxobutanoic acid C5 H8 O3 116.04724 3.859 115.03996 cpd:C00141 HMDB0030027 -- Gamma-Caprolactone C6 H10 O2 114.06799 5.845 159.06619 -- HMDB0003843 LMFA07040010 D-Phenylalanine C9 H11 N O2 165.07888 5.561 164.07159 cpd:C02265 HMDB0250791 -- Resveratrol C14 H12 O3 228.08215 5.811 227.07487 cpd:C03582 HMDB0003747 LMPK13090005 L-Tyrosine C9 H11 N O3 135.06842 2.298 180.06662 cpd:C00082 HMDB0000158 -- LPG 16:0 C22 H45 O9 P 484.28036 10.003 483.27308 -- -- LMGP04050008 6-Sialyllactose C23 H39 N O19 633.21392 5.005 632.20664 -- -- -- Glycerol 3-phosphate C3 H9 O6 P 172.01357 1.317 171.00628 cpd:C03189 HMDB0000126 -- 4-[4-(tert-butoxycarbonyl)piperazino]-4-oxobut-2-enoic acid C13 H20 N2 O5 284.13725 5.571 283.12982 -- -- -- 13,14-dihydro-15-keto-tetranor Prostaglandin E2 C16 H26 O5 280.17054 8.578 279.16326 -- -- -- 11-dehydro Thromboxane B2 C20 H32 O6 736.43887 6.074 735.43162 -- -- -- Homogentisic Acid C8 H8 O4 168.04207 2.449 167.03479 cpd:C00544 HMDB0000130 -- LPG 10:0 C16 H33 O9 P 400.18643 6.792 399.17915 -- -- -- D-Proline C5 H9 N O2 115.06315 5.078 114.05587 cpd:C00763 HMDB0003411 -- alpha-D-Glucopyranosyl 2-O-(2-methylbutanoyl)-alpha-D-glucopyranoside C17 H30 O12 472.18113 5.058 471.17383 -- -- -- DL-Norvaline C5 H11 N O2 117.07883 5.294 116.07155 -- HMDB0251527 -- 3-Hydroxypicolinic acid C6 H5 N O3 139.02676 5.725 138.01949 cpd:C18620 HMDB0013188 -- N-benzyl-N'-methyl-N-(pyridin-3-ylmethyl)thiourea C15 H17 N3 S 271.11683 5.05 270.10955 -- -- -- Ethylmalonic acid C5 H8 O4 132.04214 3.943 131.03486 -- HMDB0000622 LMFA01170105 2-Hydroxy-2-methylbutanedioic acid C5 H8 O5 148.03707 2.609 129.01922 cpd:C00815 HMDB0000426 -- LPG 13:0 C19 H39 O9 P 442.23294 7.924 441.22566 -- -- LMGP04050007 4-Hydroxymandelonitrile C8 H7 N O2 149.05096 1.836 148.04368 cpd:C00650 HMDB0060318 -- Glu-Gln C10 H17 N3 O6 275.11194 1.41 274.1046 -- HMDB0028817 -- Morphine 6-β-D-glucuronide C23 H27 N O9 425.1891 4.928 460.15738 -- -- -- o-Cresol C7 H8 O 108.05738 5.212 107.0501 cpd:C01542 HMDB0002055 -- JWH 018 N-pentanoic acid metabolite C24 H21 N O3 407.13302 5.063 406.12601 -- -- -- 3-Methyluridine C10 H14 N2 O6 212.07967 5.153 211.07234 -- HMDB0004813 -- Nitrazepam-d5 C15 H6 [2]H5 N3 O3 286.11656 5.152 285.10928 -- -- -- N-Acetyl-α-D-glucosamine 1-phosphate C8 H16 N O9 P 301.05956 5.207 300.05228 cpd:C04501 -- -- 12-Hydroxydodecanoic acid C12 H24 O3 216.17243 6.697 215.16515 cpd:C08317 HMDB0002059 -- 4-Hydroxyisoleucine C6 H13 N O3 147.08939 5.019 146.08212 -- -- -- N1-morpholinocarbonyl-4-methylbenzene-1-sulfonamide C12 H16 N2 O4 S 284.08299 6.038 283.07571 -- -- -- Phellamurin C26 H30 O11 518.18656 5.049 517.17929 cpd:C09808 HMDB0031876 -- Salvinorin A C23 H28 O8 432.18577 5.299 431.1785 cpd:C20196 -- -- 1,3-Dimethyluracil C6 H8 N2 O2 140.05834 5.165 185.05654 -- HMDB0002144 -- N-Acetylmethionine C7 H13 N O3 S 209.06879 5.163 208.06142 cpd:C02712 HMDB0011745 -- alpha-Ketoglutaric acid C5 H6 O5 146.02139 1.623 145.0141 cpd:C00026 HMDB0000208 -- 5-Methoxyindole-3-Carbaldehyde C10 H9 N O2 175.06301 5.381 174.05576 -- -- -- 5-(3-cyclohexylprop-1-ynyl)nicotinic acid C15 H17 N O2 243.12403 5.49 242.11675 -- -- -- Maltotriose C18 H32 O16 504.17106 4.919 503.16379 cpd:C01835 HMDB0001262 -- 5 methyl THF C20 H25 N7 O6 459.18608 5.531 458.1788 -- -- -- 8,8'-dicarboxy-1,1'-binaphthalene C22 H14 O4 342.09172 4.944 341.08444 -- -- -- Imidazolelactic acid C6 H8 N2 O3 156.05342 1.702 155.04615 -- HMDB0002320 -- 8-iso-15-keto Prostaglandin E2 C20 H30 O5 386.18027 4.968 385.17298 -- -- -- L-Glutamine C5 H10 N2 O3 146.06896 3.427 145.06168 cpd:C00064 HMDB0000641 -- 1a,1b-Dihomo prostaglandin E1 C22 H38 O5 418.2431 5.353 417.23583 -- -- -- 6-chloro-2-methyl-4-[(2,3,4,5,6-pentamethylbenzyl)oxy]quinoline C22 H24 Cl N O 353.15901 5.483 352.15156 -- -- -- β-Estradiol-17β-glucuronide C24 H32 O8 448.20717 5.048 447.19989 cpd:C11237 -- -- Uridine 5'-diphosphate (UDP) C9 H14 N2 O12 P2 404.00229 4.548 402.995 cpd:C00015 -- -- N-(2,6-Dimethylphenyl)-N-(methoxyacetyl) alanine C14 H19 N O4 265.13134 6.028 264.12406 -- -- -- diethyl 2-[(2-morpholinoanilino)methylidene]malonate C18 H24 N2 O5 348.16845 6.021 347.16118 -- -- -- Ofloxacin impurity E C17 H18 F N3 O4 347.13309 1.621 346.12582 -- -- -- N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-thiophenecarboxamide C15 H12 N2 O S2 300.04143 5.401 299.03416 -- -- -- LPI 14:0 C23 H45 O12 P 544.26554 8.639 543.25826 -- -- LMGP06050008 (2S)-4-Oxo-2-phenyl-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside C21 H22 O8 448.1423 6.851 447.13502 -- -- -- Neohesperidin C28 H34 O15 1220.39152 4.943 609.18864 cpd:C09806 HMDB0030748 LMPK12140452 α-Estradiol C18 H24 O2 272.17374 5.5 271.16655 cpd:C00951 HMDB0000429 -- Lysopa 16:0 C19 H39 O7 P 410.24321 9.354 409.23593 -- -- -- Inosine C10 H12 N4 O5 268.07951 1.431 267.07222 cpd:C00294 HMDB0000195 -- Isobutyryl carnitine C11 H21 N O4 231.14685 6.006 230.13958 -- -- -- 2-[(carboxymethyl)(methyl)amino]-5-methoxybenzoic acid C11 H13 N O5 239.07658 5.032 238.06928 -- -- -- D-glutamine C5 H10 N2 O3 146.069 0.924 145.06172 cpd:C00819 HMDB0003423 -- methadone-d9 C21 H18 [2]H9 N O 158.97759 1.218 316.94791 -- -- -- Pyridoxal-5'-phosphate C8 H10 N O6 P 247.02465 2.165 246.01738 cpd:C00018 HMDB0001491 -- LPA 15:0 C18 H37 O7 P 396.22746 9.141 395.22018 cpd:C00681 -- LMGP10050037 LPI 16:0 C25 H49 O12 P 572.29697 10.149 571.28969 -- -- LMGP06050002 Gibberellin A4 C19 H24 O5 332.15816 5.157 331.15088 cpd:C11864 HMDB0303447 LMPR0104170021 Parabanic acid C3 H2 N2 O3 114.00649 0.741 112.99921 -- HMDB0062802 -- Genistein C15 H10 O5 270.04876 4.768 269.04148 cpd:C06563 HMDB0003217 LMPK12050218 Rutin C27 H30 O16 610.15267 5.171 609.14539 cpd:C05625 HMDB0003249 LMPK12112098 Pyrogallol C6 H6 O3 126.03146 4.667 125.02418 cpd:C01108 HMDB0013674 -- Prostaglandin A3 C20 H28 O4 314.18852 7.513 313.18124 -- -- LMFA03010140 Corticosterone C21 H30 O4 346.21234 6.716 391.21063 cpd:C02140 HMDB0001547 LMST02030186 Butylparaben C11 H14 O3 194.09406 6.293 193.08678 -- HMDB0032575 -- 4-fluoro-N-[4-(4-methylpiperazino)phenyl]benzenesulfonamide C17 H20 F N3 O2 S 349.12764 5.063 348.12057 -- -- -- trans-2-Butene-1,4-dicarboxylic Acid C6 H8 O4 144.04199 4.849 125.02415 -- HMDB0000393 -- 10-Undecenoic acid C11 H20 O2 184.14618 6.247 183.1389 -- HMDB0033724 LMFA01030036 N-(5-Aminopentyl)acetamide C7 H16 N2 O 144.1261 1.421 143.11882 -- HMDB0002284 -- Methyl alpha-D-glucopyranoside C7 H14 O6 194.07918 1.407 231.02776 -- HMDB0246173 -- LPI 15:0 C24 H47 O12 P 558.28109 9.094 557.27381 -- -- LMGP06050030 1-(4-Methoxyphenyl)-2-propanone C10 H12 O2 164.08365 6.508 163.07637 -- HMDB0032891 -- LPI 13:0 C22 H43 O12 P 530.24917 7.899 529.2419 -- -- LMGP06050001 N-Glycolylneuraminic acid C11 H19 N O10 325.10099 1.315 324.09369 -- HMDB0000833 -- Prostaglandin F3α C20 H32 O5 398.2338 8.791 397.22653 cpd:C06476 HMDB0002122 -- Oleoyl-L-α-lysophosphatidic acid C21 H41 O7 P 436.25755 6.719 435.25027 -- -- -- carbamazepine-d10 C15 H2 [2]H10 N2 O 245.99258 5.736 244.98532 -- -- -- 19(R)-Hydroxy-prostaglandin E2 C20 H32 O6 350.20961 6.778 349.20236 -- HMDB0001908 LMFA03010024 4-Aminobutyric acid C4 H9 N O2 103.06326 1.308 102.05598 cpd:C00334 HMDB0000112 -- Phenobarbital C12 H12 N2 O3 232.08818 1.983 231.0809 cpd:C07434 HMDB0015305 -- (2E)-4-Hydroxy-3,7-dimethyl-2,6-octadien-1-yl beta-D-glucopyranoside C16 H28 O7 378.18274 5.571 377.17546 -- -- -- 5-Hydroxytryptophol C10 H11 N O2 177.0787 5.662 176.07129 -- HMDB0001855 -- D-Gluconic acid C6 H12 O7 196.05836 1.313 195.05109 cpd:C00257 HMDB0303730 -- (±)8(9)-DiHET C20 H34 O4 338.24351 9.965 337.23624 -- -- -- 5-(3-chloro-4-methylanilino)-1-methyl-1H-pyrazol-3-ol C11 H12 Cl N3 O 237.06716 1.966 236.05988 -- -- -- ethyl 2-{2-[4-(trifluoromethyl)phenyl]hydrazono}propanoate C12 H13 F3 N2 O2 274.0956 0.551 273.08832 -- -- -- β-Estradiol C18 H24 O2 272.17361 6.029 271.16633 cpd:C00951 HMDB0000151 -- 2-Isopropylmalate C7 H12 O5 176.06834 5.271 175.06107 cpd:C02504 HMDB0000402 -- β-Estradiol 3-(β-D-glucuronide) 17-sulfate C24 H32 O11 S 528.1684 2.016 527.16112 cpd:C15207 -- -- L-Malate C4 H6 O5 134.02139 1.541 133.01412 cpd:C00149 HMDB0000156 -- 13,14-dihydro-15-keto Prostaglandin A2 C20 H30 O4 316.20411 7.525 315.19684 -- -- -- PG 14:0_15:0 C35 H69 O10 P 680.46297 7.907 679.45569 -- -- LMGP04010931 Adenylyl Sulfate C10 H14 N5 O10 P S 427.01924 2.087 426.01196 cpd:C00224 HMDB0001003 -- 9-HOTrE C18 H30 O3 294.21967 6.851 339.21786 -- -- LMFA02000024 15-Deoxy-Δ12,14-prostaglandin D2 C20 H30 O4 316.20412 7.782 315.19684 -- -- -- N-Acetylornithine C7 H14 N2 O3 174.1003 1.392 173.09297 cpd:C00437 HMDB0240589 -- 5-heptyl-4-hydroxy-6H-pyrido[3,2,1-jk]carbazol-6-one C22 H23 N O2 333.16919 5.181 332.16191 -- -- -- Desalkylflurazepam-d4 C15 H6 [2]H4 Cl F N2 O 159.06824 0.518 158.06105 -- -- -- Sedoheptulose 1,7-bisphosphate C7 H16 O13 P2 370.00639 6.31 368.99912 cpd:C00447 HMDB0060274 -- L-Ascorbic acid 2-sulfate C6 H8 O9 S 255.99355 6.296 254.98635 -- HMDB0060649 -- Tretinoin C20 H28 O2 300.20846 8.467 299.20118 cpd:C00777 HMDB0002369 -- 2-Furoic acid C5 H4 O3 112.016 2.054 111.00869 cpd:C01546 HMDB0000617 -- Deoxycholic acid C24 H40 O4 392.29297 7.614 391.28569 cpd:C04483 HMDB0000626 LMST04010040 3-[(methoxycarbonyl)amino]-2,2,3-trimethylbutanoic acid C9 H17 N O4 203.1158 6.079 202.10853 -- -- -- D-Ribose C5 H10 O5 150.05264 1.407 149.04534 cpd:C00121 HMDB0000283 -- N-Acetylsphingosine C20 H39 N O3 341.29253 9.255 340.28526 -- HMDB0247781 LMSP02010014 N-Acetylglucosamine 1-phosphate C8 H16 N O9 P 301.05565 4.591 601.10411 -- -- -- Prostaglandin H2 C20 H32 O5 334.21466 7.039 333.20739 cpd:C00427 HMDB0001381 LMFA03010010 Mevalonic acid C6 H12 O4 148.07343 3.632 147.06615 cpd:C00418 HMDB0000227 LMFA01050352 19(R)-Hydroxy prostaglandin F2α C20 H34 O6 360.20527 6.171 405.20347 -- -- -- L-Ascorbate C6 H8 O6 176.03197 1.607 175.02469 cpd:C00072 HMDB0000044 -- 2-Methoxyestrone C19 H24 O3 300.17268 7.041 299.16541 cpd:C05299 HMDB0000010 LMST02010033 Toradol C15 H13 N O3 255.08717 5.022 254.07989 cpd:C07062 HMDB0014608 -- LPG 11:0 C17 H35 O9 P 414.20231 7.105 413.19504 -- -- -- Lauric Acid C12 H24 O2 200.17756 6.588 245.17581 cpd:C02679 HMDB0303348 LMFA01010012 L-serine C3 H7 N O3 105.04259 1.26 104.03531 cpd:C00065 HMDB0000187 -- LPA 17:0 C20 H41 O7 P 424.25943 10.241 423.25216 cpd:C00681 -- LMGP10050036 THC C21 H30 O2 314.22067 6.107 313.21339 cpd:C06972 HMDB0014613 LMPK13120004 DLCL 18:2_18:3 C45 H80 O15 P2 922.49684 8.026 921.48956 -- -- -- (±)9-HpODE C18 H32 O4 312.23027 6.542 311.22299 -- -- -- Hex3Cer 23:2;2O C41 H73 N O18 913.50475 5.622 912.49748 -- -- -- (+/-)12(13)-DiHOME C18 H34 O4 296.23511 7.64 295.22784 cpd:C14829 -- -- 10-Hydroxydecanoic acid C10 H20 O3 188.14116 6.071 187.13388 cpd:C02774 HMDB0244272 -- (±)9(10)-DiHOME C18 H34 O4 314.24589 7.008 313.23864 -- -- -- 3-Oxo-7alpha,12alpha-hydroxy-5beta-cholanoic acid C24 H38 O5 406.27216 6.432 405.26488 -- -- -- Dimethylallyl pyrophosphate C5 H12 O7 P2 246.01064 5.88 245.00337 cpd:C00235 HMDB0001120 LMPR01010001 LPG 9:0 C15 H31 O9 P 386.17121 6.373 385.16393 -- -- -- L-Arabinitol C5 H12 O5 152.06919 1.387 303.13113 cpd:C00532 HMDB0001851 -- acetyl phospahte C2 H5 O5 P 139.98728 1.308 138.97995 -- -- -- Oxoadipic Acid C6 H8 O5 160.03702 5.024 205.03523 -- HMDB0000225 LMFA01170121 Nonadecanoic acid C19 H38 O2 298.28703 10.728 297.27976 cpd:C16535 HMDB0000772 LMFA01010019 1-Caffeoylquinic Acid C16 H18 O9 354.09635 5.047 353.08838 -- HMDB0304633 -- N-{6-[(7-chloro-4-quinazolinyl)oxy]-3-pyridinyl}-4-methoxybenzamide C21 H15 Cl N4 O3 406.081 1.913 405.07388 -- -- -- Corchorifatty acid F C18 H32 O5 328.22517 6.879 327.21788 -- HMDB0035919 -- (±)11(12)-DiHET C20 H34 O4 374.21665 1.423 373.20938 -- -- -- Kynurenic acid O-hexside C16 H17 N O8 351.09635 5.313 350.08862 -- -- -- Prostaglandin E3 C20 H30 O5 350.20964 6.487 349.20236 cpd:C06439 HMDB0002664 LMFA03010135 LPG 18:1 C24 H47 O9 P 510.29634 10.77 509.28907 -- -- LMGP04050006 3-(4,5-diphenyl-1H-imidazol-2-yl)pyridine C20 H15 N3 297.13025 1.234 296.1229 -- -- -- LPI 16:1 C25 H47 O12 P 570.28111 9.002 569.27383 -- -- LMGP06050009 Spiculisporic Acid C17 H28 O6 328.18701 6.607 327.17973 -- -- -- Capric acid C10 H20 O2 172.14621 6.725 171.13893 cpd:C01571 HMDB0000511 LMFA01010010 Ethyl chrysanthemumate C12 H20 O2 196.14628 6.47 195.13899 -- -- -- N1-(3-methyl-4-nitroisoxazol-5-yl)-4-(trifluoromethyl)benzamide C12 H8 F3 N3 O4 315.04146 4.734 314.03418 -- -- -- Rifampicin C43 H58 N4 O12 822.40214 10.064 821.39487 cpd:C06688 HMDB0257225 -- Gluconolactone C6 H10 O6 178.04758 1.976 177.0403 cpd:C00198 HMDB0000150 -- Nicotinamide adenine dinucleotide C21 H27 N7 O14 P2 663.11149 1.687 662.10421 -- HMDB0001487 -- LysoPC 12:1 C20 H36 N O7 P 433.22177 5.756 432.21449 -- -- -- Neopterin C9 H11 N5 O4 253.08067 6.566 252.07339 cpd:C05926 HMDB0000845 -- D-Fructose 1,6-bisphosphate C6 H14 O12 P2 339.99596 6.206 338.98859 cpd:C00354 HMDB0001058 -- LPG 18:4 C24 H41 O9 P 504.24907 8.475 503.24179 -- -- LMGP04050021 Alloxan C4 H4 N2 O5 160.01181 1.384 140.99397 -- HMDB0002818 -- LPA 18:0 C21 H43 O7 P 438.27499 11.878 437.26748 cpd:C00681 -- LMGP10050043 ADBICA N-pentanoic acid metabolite C20 H27 N3 O4 373.19599 2.546 372.18872 -- -- -- Homocysteic acid C4 H9 N O5 S 183.02016 1.27 182.01282 cpd:C16511 HMDB0251520 -- 2'-Deoxyuridine-5-monophosphate C9 H13 N2 O8 P 616.08218 3.327 615.07562 cpd:C00365 -- -- mephedrone-d3 C11 H12 [2]H3 N O 179.95611 1.128 178.94884 -- -- -- Tetracycline C22 H24 N2 O8 444.14974 3.306 443.14247 cpd:C06570 HMDB0014897 -- 16-Hydroxyhexadecanoic acid C16 H32 O3 254.2246 9.123 253.21732 cpd:C18218 HMDB0006294 -- Deoxyguanosine C10 H13 N5 O4 267.09553 1.285 266.08823 cpd:C00330 HMDB0000085 -- 1-(4-methylphenyl)-3-(2-pyridylthio)pyrrolidine-2,5-dione C16 H14 N2 O2 S 299.07698 2.665 298.0697 -- -- -- LPI 18:1 C27 H51 O12 P 598.31303 10.651 597.30575 -- -- LMGP06050005 Myristic acid C14 H28 O2 228.20896 7.177 273.20712 cpd:C06424 HMDB0000806 LMFA01010014 2-(1H-indol-3-yl)acetic acid C10 H9 N O2 175.06669 5.765 174.05942 -- HMDB0000197 -- L-Adrenaline C9 H13 N O3 183.08946 5.845 182.08218 cpd:C00788 HMDB0000068 -- 5-Methylcytidine C10 H15 N3 O5 257.10128 1.412 256.09402 -- HMDB0000982 -- Chenodeoxycholic Acid C24 H40 O4 438.29859 7.733 437.29131 cpd:C02528 HMDB0000518 LMST04010032 Ip7G C16 H23 N5 O5 365.16973 5.107 364.16245 -- -- -- LPG 16:1 C22 H43 O9 P 482.26466 9.07 481.25738 -- -- LMGP04050013 Prostaglandin H1 C20 H34 O5 336.23018 7.301 335.22301 -- HMDB0013041 LMFA03010044 Arachidic Acid C20 H40 O2 312.3029 11.223 311.29563 cpd:C06425 HMDB0002212 LMFA01010020 Reduced nicotinamide adenine dinucleotide C21 H29 N7 O14 P2 665.1263 2.867 664.11902 cpd:C00004 HMDB0001487 -- 17-AAG C31 H43 N3 O8 567.28499 7.141 566.27771 -- HMDB0244762 -- 5-Phenylvaleric Acid C11 H14 O2 178.09928 6.348 177.092 -- HMDB0002043 -- 15-keto Prostaglandin E1 C20 H32 O5 334.21465 6.429 333.20738 cpd:C04654 -- -- dAMP C10 H14 N5 O6 P 331.06838 1.886 330.06111 cpd:C00360 HMDB0000905 -- 2-Phosphoglyceric acid C3 H7 O7 P 185.99286 1.378 184.98566 -- HMDB0000362 -- Prostaglandin K2 C20 H30 O5 332.19905 7.172 331.19177 -- -- LMFA03010023 Formononetin C16 H12 O4 268.07295 1.746 267.06567 cpd:C00858 HMDB0005808 LMPK12050037 Deoxyguanosine diphosphate (dGDP) C10 H15 N5 O10 P2 427.03131 2.265 426.02403 cpd:C00361 -- -- UDP-D-glucuronate C15 H22 N2 O18 P2 580.03688 6.477 579.02959 cpd:C00167 HMDB0000935 -- α-Lactose C12 H22 O11 388.12204 1.385 387.11477 cpd:C00243 HMDB0000186 -- DGDG 8:0_15:0 C38 H70 O15 812.47782 9.874 811.47055 -- -- -- Cystine C6 H12 N2 O4 S2 240.02394 1.296 239.01667 cpd:C01420 HMDB0250712 -- 8,15-Dihete C20 H32 O4 336.23042 6.611 335.22314 -- HMDB0010219 LMFA03060109 nor-6β-Oxycodol C17 H21 N O4 303.14305 4.564 302.13588 -- -- -- trans-10-Heptadecenoic acid C17 H32 O2 314.24586 7.47 313.23863 -- HMDB0244268 -- 4-(octyloxy)benzoic acid C15 H22 O3 250.15684 8.215 249.14957 -- -- -- Xanthurenic Acid C10 H7 N O4 205.03726 5.642 204.02998 cpd:C02470 HMDB0000881 -- Dithranol C14 H10 O3 226.06349 6.208 225.05622 cpd:C06831 HMDB0248463 -- Morphine-3-glucuronide C23 H27 N O9 461.17649 1.662 460.16921 cpd:C16643 HMDB0041936 -- Estrone sulfate C18 H22 O5 S 350.11499 4.062 349.10771 -- HMDB0001425 LMST02010043 Dl-Lanthionine C6 H12 N2 O4 S 208.05195 1.492 207.04462 -- HMDB0251521 -- Taurocholic acid C26 H45 N O7 S 515.29252 6.124 514.28524 cpd:C05122 HMDB0000036 LMST05040001 Prostaglandin E2 C20 H32 O5 352.22503 6.667 351.21754 cpd:C00584 HMDB0001220 LMFA03010003 PC(16:0/16:0) C40 H80 N O8 P 733.56489 9.525 732.55761 cpd:C00157 HMDB0000564 LMGP01010564 L-Glutathione oxidized C20 H32 N6 O12 S2 612.14495 3.989 611.13767 cpd:C00127 -- -- Chlorogenic Acid Methyl Ester C17 H20 O9 368.11015 5.237 367.10287 -- -- -- 2'-O-Methylguanosine C11 H15 N5 O5 297.10924 2.129 296.10196 -- -- -- Argininosuccinic acid C10 H18 N4 O6 244.11712 1.321 243.10975 cpd:C03406 HMDB0000052 -- D-Xylulose 5-phosphate C5 H11 O8 P 248.02978 1.281 247.02264 cpd:C00231 HMDB0000868 -- Guanosine 5'-diphospho-D-mannose C16 H25 N5 O16 P2 605.07837 1.98 604.0711 cpd:C00096 -- -- 2,3-Dinor prostaglandin E1 C18 H30 O5 362.18018 2.825 361.1729 -- -- -- 8-iso-15-keto Prostaglandin F2α C20 H32 O5 352.22524 6.998 351.21796 -- -- -- DGDG 10:0_15:0 C40 H74 O15 794.50393 10.509 839.50224 -- -- -- N'-(benzoyloxy)-2-(2,2-dichlorocyclopropyl)ethanimidamide C12 H12 Cl2 N2 O2 287.0314 3.932 286.02452 -- -- -- Epoxomicin C28 H50 N4 O7 554.36903 2.575 553.36176 -- HMDB0251879 -- 11-deoxy Corticosterone C21 H30 O3 376.22523 7.357 375.21796 -- -- LMST02030087 Lauric acid ethyl ester C14 H28 O2 228.20878 8.163 227.20151 -- HMDB0033788 -- N'1-[1-(2-hydroxyphenyl)ethylidene]-3-methoxybenzene-1-carbohydrazide C16 H16 N2 O3 284.11785 6.934 283.11058 -- -- -- D-Erythrose 4-phosphate C4 H9 O7 P 200.00876 1.66 199.00149 cpd:C00279 HMDB0001321 -- Ribulose-5-phosphate C5 H11 O8 P 230.02002 5.402 229.01277 cpd:C00199 -- -- 13,14-Dihydro-15-keto Prostaglandin E2 C20 H32 O5 352.22532 7.621 351.21805 cpd:C04671 -- -- Dl-Glyceraldehyde3-phosphate C3 H7 O6 P 169.99785 1.388 168.99059 -- -- -- N-(1-benzothiophen-3-ylmethyl)-N'-(cyclopropylmethyl)thiourea C14 H16 N2 S2 276.07808 2.231 275.07081 -- -- -- LPA 16:0 C19 H39 O7 P 410.24366 9.977 409.23638 cpd:C00681 -- LMGP10050042 PG 15:0_18:4 C39 H69 O10 P 728.46424 10.902 727.45696 -- -- LMGP04010429 Guanethidine Monosulfate C10 H24 N4 O4 S 296.153 6.483 295.14572 cpd:C07036 HMDB0015301 -- LPG 20:0 C26 H53 O9 P 540.34332 9.991 539.33604 -- -- LMGP04050015 LPG 15:1 C21 H41 O9 P 468.24843 8.549 467.24115 -- -- LMGP04050018 2-Methoxyestradiol C19 H26 O3 302.18822 7.22 301.18094 -- HMDB0000405 -- L-Cysteinesulfinic acid C3 H7 N O4 S 153.00944 1.341 152.00216 cpd:C00606 HMDB0000996 -- FAHFA 18:1/20:3 C38 H66 O4 586.49367 9.854 585.48639 -- -- -- GDP C10 H15 N5 O11 P2 443.02494 0.54 424.00726 cpd:C00035 HMDB0001201 -- SMGDG O-27:0_20:3 C56 H104 O12 S 1000.73201 10.455 999.72473 -- -- -- beta-Estradiol 17-Acetate C20 H26 O3 314.18867 6.988 313.1814 cpd:C15228 -- -- 4-Butylresorcinol C10 H14 O2 166.09922 7.153 165.09194 cpd:C18343 -- -- Protoporphyrin IX C34 H34 N4 O4 562.26039 1.42 561.25311 cpd:C02191 HMDB0000241 -- Nicotinamide adenine dinucleotide phosphate C21 H28 N7 O17 P3 743.07614 1.432 742.06887 -- HMDB0304435 -- 13,14-dihydro-15-keto-tetranor Prostaglandin D2 C16 H26 O5 280.16505 6.796 279.15778 -- -- -- 5-[4-(tert-butyl)phenoxy]-6-nitroisoindoline-1,3-dione C18 H16 N2 O5 340.1035 2.312 339.09622 -- -- -- LPE 16:1 C21 H42 N O7 P 451.27015 8.272 450.26287 -- -- LMGP02050037 Prostaglandin J2 C20 H30 O4 316.20418 7.227 315.1969 cpd:C05957 HMDB0002710 LMFA03010019 glutathione disulfide C20 H32 N6 O12 S2 612.15274 2.061 611.14547 cpd:C00127 HMDB0003337 -- D-Ribulose 1,5-bisphosphate C5 H12 O11 P2 309.98655 6.378 308.97928 cpd:C01182 HMDB0244230 -- (±)-Abscisic acid C15 H20 O4 264.13968 7.493 263.1324 -- -- -- Milbemectin A3 C31 H44 O7 528.30667 7.859 527.29939 cpd:C18557 -- -- FAHFA 18:0/20:2 C38 H70 O4 590.52598 10.472 589.5187 -- -- -- 17α-Hydroxyprogesterone C21 H30 O3 330.22304 7.235 329.21576 cpd:C01176 -- -- FAHFA 18:0/2:0 C20 H38 O4 342.27677 10.378 341.2695 -- -- -- LPA 14:0 C17 H35 O7 P 382.21223 8.68 381.20496 cpd:C00681 -- LMGP10050007 O-Phospho-L-serine C3 H8 N O6 P 185.00888 1.273 184.0016 cpd:C01005 HMDB0001721 -- Histamine C5 H9 N3 111.07954 1.241 110.07232 cpd:C00388 HMDB0000870 -- 15-OxoEDE C20 H34 O3 368.2716 9.22 367.26433 -- -- -- 15(R)-Prostaglandin E2 C20 H32 O5 306.21941 7.346 351.21762 -- -- -- cAMP C10 H12 N5 O6 P 329.05243 2.575 328.04516 cpd:C00575 HMDB0000058 -- Mycophenolic acid C17 H20 O6 320.1219 2.979 319.11462 cpd:C20380 HMDB0015159 -- Oxaloacetate C4 H4 O5 132.00567 1.381 130.99856 cpd:C00036 HMDB0000223 -- Trehalose 6-phosphate C12 H23 O14 P 422.07503 6.266 421.06775 cpd:C00689 HMDB0001124 -- L-Cystathionine C7 H14 N2 O4 S 222.06782 1.259 221.0607 cpd:C02291 HMDB0000099 -- N-Sulfo-glucosamine sodium salt C6 H12 N Na O8 S 281.01726 6.145 280.00998 -- -- -- LPA 12:0 C15 H31 O7 P 354.1806 7.675 353.17333 cpd:C00681 -- LMGP10050015 (3beta,9xi)-3-(beta-D-Glucopyranosyloxy)-14-hydroxycard-20(22)-enolide C29 H44 O9 582.30787 10.006 581.3006 -- -- -- Anserine C10 H16 N4 O3 240.1222 1.418 285.12055 cpd:C01262 HMDB0000194 -- 4-(acetylamino)phenyl 3-chlorobenzoate C15 H12 Cl N O3 289.04921 2.019 288.04201 -- -- -- Erucic acid C22 H42 O2 338.31884 11.352 337.31157 cpd:C08316 HMDB0002068 -- Malonic acid C3 H4 O4 104.01081 1.384 103.00362 cpd:C00383 HMDB0000691 LMFA01170041 7-Methylxanthine C6 H6 N4 O2 166.04907 1.897 165.04179 cpd:C16353 HMDB0001991 -- Xanthosine C10 H12 N4 O6 284.07703 4.424 329.07538 cpd:C01762 HMDB0000299 -- CDP C9 H15 N3 O11 P2 403.01845 1.367 402.01117 cpd:C00112 HMDB0001546 -- Mestranol C21 H26 O2 310.18159 8.715 309.17432 cpd:C07618 HMDB0015446 -- D-Glucarate C6 H10 O8 210.03769 1.32 209.03038 cpd:C00818 HMDB0000663 -- Ergothioneine C9 H15 N3 O2 S 229.08847 1.473 274.08667 cpd:C05570 HMDB0003045 -- ethyl 3-cyano-6-methyl-2-(phenylthio)isonicotinate C16 H14 N2 O2 S 298.08293 1.433 297.07565 -- -- -- gamma-Nonanolactone C9 H16 O2 156.115 6.384 201.11328 -- -- -- Lactobionic acid C12 H22 O12 358.11277 1.403 339.09457 -- HMDB0253945 -- Deoxyribose 5-Phosphate C5 H11 O7 P 214.02444 1.606 213.01717 -- HMDB0001031 -- Orotidine C10 H12 N2 O8 288.05918 3.293 287.0519 cpd:C01103 HMDB0000788 -- UDP-galactose C15 H24 N2 O17 P2 566.05724 6.981 565.04996 cpd:C00052 HMDB0012305 -- 1-[4-mercapto-2-(2-methoxyphenyl)-6-methylpyrimidin-5-yl]ethan-1-one C14 H14 N2 O2 S 274.08058 3.759 273.0733 -- -- -- Ureidosuccinic acid C5 H8 N2 O5 176.04323 1.465 175.03595 cpd:C00438 HMDB0000828 -- L-Homocitrulline C7 H15 N3 O3 189.11126 1.422 188.10393 cpd:C02427 HMDB0000679 -- Quinic acid C7 H12 O6 192.06343 1.828 227.03268 cpd:C00296 HMDB0003072 -- cis-Aconitic acid C6 H6 O6 174.01618 3.071 173.00891 cpd:C00417 HMDB0000072 -- (3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate C9 H12 O7 S 264.0306 4.342 245.01277 -- HMDB0000559 -- 2,3-Dinor-TXB2 C18 H30 O6 342.20428 6.38 341.19687 -- HMDB0002904 LMFA03030003 s7p C7 H15 O10 P 290.04042 1.298 289.03314 cpd:C05382 -- -- LPC 16:0 C24 H50 N O7 P 541.33864 9.693 540.33136 cpd:C04230 -- LMGP01050113 LPE 18:1 C23 H46 N O7 P 479.3015 9.365 478.29422 -- -- LMGP02050064 Citicoline C14 H26 N4 O11 P2 488.10636 1.557 487.09908 cpd:C00307 HMDB0001413 -- 7-Hydroxy-4-chromone C9 H6 O3 162.03182 4.805 161.02454 -- -- -- Dl-3,4-Dihydroxymandelic Acid C8 H8 O5 184.03708 9.003 183.0298 -- -- -- 1-[6-(benzyloxy)-3-(tert-butyl)-2-hydroxyphenyl]ethan-1-one C19 H22 O3 298.16115 8.517 297.15387 -- -- -- 6-phospho-D-glucono-1,5-lactone C6 H11 O9 P 258.01408 4.808 257.00681 cpd:C01236 HMDB0062628 -- D-Glucuronic acid C6 H10 O7 194.0422 8.849 193.03493 cpd:C16245 HMDB0000127 -- Lysope 18:1 C23 H46 N O7 P 479.30224 9.104 478.29496 -- -- -- Tris(2-carboxyethyl)phosphine C9 H15 O6 P 250.06128 3.428 249.054 -- HMDB0247005 -- Porphobilinogen C10 H14 N2 O4 226.09523 4.923 225.08795 cpd:C00931 HMDB0000245 -- Guanosine-3',5'-cyclic monophosphate C10 H12 N5 O7 P 345.0473 2.399 344.04001 cpd:C00942 -- -- N-acetyl-L-ornithine C7 H14 N2 O3 174.10032 5.497 173.09303 cpd:C00437 HMDB0240589 -- N6-Succinyl Adenosine C14 H17 N5 O8 383.10789 5.052 382.10061 -- HMDB0255303 -- N-lactoyl-phenylalanine C12 H15 N O4 237.10007 5.336 236.09281 -- HMDB0062175 -- Corey Lactone Diol C8 H12 O4 172.07353 5.715 171.06613 -- -- -- L-Tyrosinemethylester C10 H13 N O3 195.08946 6.712 194.08218 -- -- -- 3-methyl-5-oxo-5-(4-toluidino)pentanoic acid C13 H17 N O3 253.13131 5.869 234.11346 -- -- -- Adenosine diphosphate (ADP) C10 H15 N5 O10 P2 427.03001 0.966 426.02274 cpd:C00008 -- -- 3-Methylindole C9 H9 N 131.07344 5.699 130.06616 cpd:C08313 HMDB0000466 -- o-Toluic Acid C8 H8 O2 136.0523 5.199 135.04498 cpd:C07215 HMDB0002340 -- 2-Deoxyuridine C9 H12 N2 O5 228.07471 4.745 501.14771 cpd:C00526 HMDB0000012 -- Pyridoxine C8 H11 N O3 169.0737 5.355 168.06641 cpd:C00314 HMDB0000239 -- 5-Methyluridine C10 H14 N2 O6 258.0853 2.321 257.07803 -- HMDB0000884 -- 4-Hydroxy-3-methylbenzoic acid C8 H8 O3 152.04717 5.372 151.03989 cpd:C21167 HMDB0004815 -- N-Acetyl-aspartic acid C6 H9 N O5 175.04791 2.103 174.04063 cpd:C01042 -- -- Pentadecanoic acid C15 H30 O2 242.22432 8.819 241.21705 cpd:C16537 HMDB0000826 LMFA01010015 4-Pyridoxic acid C8 H9 N O4 183.05317 5.276 182.04589 cpd:C00847 HMDB0000017 -- 5-Aminosalicylic Acid C7 H7 N O3 153.04259 0.553 134.02475 -- HMDB0014389 -- Melatonin C13 H16 N2 O2 186.11562 5.541 231.11382 cpd:C01598 HMDB0001389 -- Riboflavin-5-phosphate C17 H21 N4 O9 P 456.10548 6.007 455.0982 cpd:C00061 HMDB0001520 -- Ala-Gln C8 H15 N3 O4 217.10608 1.322 216.0988 -- HMDB0248109 -- Metanephrine C10 H15 N O3 197.1054 5.54 242.10363 cpd:C05588 HMDB0004063 -- Royal jelly acid C10 H18 O3 186.12555 6.212 185.11827 -- -- -- Dimetghyl 4-Hydroxyisophthalate C10 H10 O5 210.05285 5.497 209.04559 -- -- -- Gentisic acid C7 H6 O4 154.02647 5.004 153.01919 cpd:C00628 HMDB0000152 -- Guanosine 5'-diphosphate (GDP) C10 H15 N5 O11 P2 443.02473 1.794 442.01745 cpd:C00035 -- -- 2-Methylbutyroylcarnitine C12 H23 N O4 245.16276 6.169 244.15549 -- HMDB0000378 LMFA07070034 4-Hydroxy-L-Glutamic Acid C5 H9 N O5 163.04797 1.42 162.04069 cpd:C03079 HMDB0002273 -- Tetradecanedioic acid C14 H26 O4 258.18324 6.807 257.17597 -- HMDB0000872 LMFA01170018 Methyldopa C10 H13 N O4 211.08445 5.49 210.07709 cpd:C07194 HMDB0011754 -- Propionyl-L-carnitine C10 H19 N O4 217.13129 5.824 216.12401 -- HMDB0000824 -- Levodopa C9 H11 N O4 197.06869 5.32 196.06137 cpd:C00355 HMDB0000181 -- Phenylpyruvic acid C9 H8 O3 164.04726 5.526 163.03999 cpd:C00166 HMDB0000205 -- 7-Hydroxy-3,4-dihydrocarbostyril C9 H9 N O2 163.06323 5.195 162.05594 -- -- -- 2-(3,4-dimethoxyphenyl)ethanamine C10 H15 N O2 181.11032 6.267 180.10304 -- HMDB0041806 -- Cytidine C9 H13 N3 O5 243.08706 1.36 242.07978 cpd:C00475 HMDB0000089 -- Nicotinate ribonucleoside C11 H13 N O6 255.07439 5.136 254.06712 -- HMDB0006809 -- D-(+)-Maltose C12 H22 O11 406.13341 1.412 441.10314 cpd:C01971 HMDB0000163 -- (R)-3-Hydroxy myristic acid C14 H28 O3 244.20385 7.291 243.19658 -- -- -- L-Tryptophan C11 H12 N2 O2 204.08984 5.548 203.08257 cpd:C00078 HMDB0000929 -- Serotonin C10 H12 N2 O 176.09479 2.984 157.07695 cpd:C00780 HMDB0000259 -- 4-[2-(2-oxo-1-imidazolidinyl)ethyl]-1lambda~6~,4-thiazinane-1,1-dione C9 H17 N3 O3 S 248.10082 1.421 247.09354 -- -- -- Methyl nicotinate C7 H7 N O2 137.04744 5.158 136.04016 -- HMDB0029806 -- Boc-beta-cyano-L-alanine C9 H14 N2 O4 214.09537 5.348 213.08798 -- -- -- N alpha-Acetyl-L-Arginine C8 H16 N4 O3 216.12227 1.601 215.11499 -- -- -- Lipoic acid C8 H14 O2 S2 206.04259 5.011 205.03531 cpd:C00725 HMDB0251530 LMFA01130001 L-beta-Imidazolelactic acid C6 H8 N2 O3 156.05332 5.17 155.04605 -- -- -- L-lysine C6 H14 N2 O2 146.10536 1.422 145.09808 cpd:C00047 HMDB0000182 -- 2-(acetylamino)-3-[4-(acetylamino)phenyl]acrylic acid C13 H14 N2 O4 262.0954 5.409 261.08813 -- -- -- Homovanillic acid C9 H10 O4 182.05779 5.194 181.0505 cpd:C05582 HMDB0000118 -- 2,5-Furandicarboxylic acid C6 H4 O5 156.00588 4.354 154.9986 -- HMDB0004812 -- Oxaceprol C7 H11 N O4 173.06872 2.823 172.06145 cpd:C01157 HMDB0000725 -- Thymidine C10 H14 N2 O5 242.09023 4.732 241.083 cpd:C00214 HMDB0000273 -- Glycerol-3-phosphate C3 H9 O6 P 172.0133 8.816 152.99544 cpd:C03189 HMDB0252849 -- L-Homocystine C8 H16 N2 O4 S2 268.05525 2.195 267.04796 cpd:C01817 HMDB0000676 -- Stearic acid C18 H36 O2 284.27158 10.496 283.2643 cpd:C01530 HMDB0000827 LMFA01010018 Ne-(1-Carboxymethyl)-L-lysine C8 H16 N2 O4 204.11098 1.427 203.1037 -- -- -- Roquefortine C C22 H23 N5 O2 343.17458 4.966 388.17279 -- HMDB0030381 -- N-Acetyl-D-tryptophan C13 H14 N2 O3 246.10031 4.895 291.09857 cpd:C03137 HMDB0255052 -- Dl-3-Hydroxy-kynurenine C10 H12 N2 O4 224.08002 5.124 223.07243 -- -- -- aminoimidazole carboxamide ribonucleotide C9 H15 N4 O8 P 338.06371 4.599 337.05643 -- HMDB0248904 -- Adenylosuccinic acid C14 H18 N5 O11 P 463.07461 4.461 462.06733 cpd:C03794 HMDB0248010 -- Traumatic acid C12 H20 O4 228.13622 6.234 227.12895 cpd:C16308 HMDB0000933 LMFA01170002 3-Nitro-L-Tyrosine C9 H10 N2 O5 226.05894 5.282 225.05166 -- -- -- Phenylacetylglutamine C13 H16 N2 O4 264.11093 4.637 263.10362 cpd:C04148 HMDB0006344 -- Asp-Phe C13 H16 N2 O5 280.10585 4.622 261.08803 -- HMDB0000706 -- N-Carbamyl-L-glutamicacid C6 H10 N2 O5 190.05896 1.303 189.05169 cpd:C05829 -- -- 7,8-Dihydrofolate C19 H21 N7 O6 443.15453 5.118 442.14726 cpd:C00415 HMDB0304237 -- Isoproterenol C11 H17 N O3 211.12062 5.699 210.11334 cpd:C07056 HMDB0015197 -- Nor-9-carboxy-δ9-THC C21 H28 O4 344.19485 5.783 343.18759 -- -- -- MGMG (18:2) C27 H48 O9 516.3275 1.779 515.32022 -- -- -- 5'-Adenylic acid C10 H14 N5 O7 P 347.06315 2.674 346.05587 cpd:C00020 HMDB0011617 -- Hydrocortisone acetate C23 H32 O6 404.21819 5.686 807.43036 cpd:C02821 HMDB0000063 -- Tyrosylalanine C12 H16 N2 O4 252.11095 5.078 251.10366 -- HMDB0029098 -- mesaconic acid C5 H6 O4 130.02645 5.223 129.01918 cpd:C01732 HMDB0000749 LMFA01170116 N-Acetyl-Asp-Glu C11 H16 N2 O8 304.09103 4.674 303.08333 cpd:C12270 -- -- Abametapir C12 H12 N2 184.09981 5.679 183.09253 -- HMDB0246854 -- Syringic acid C9 H10 O5 198.05267 4.926 197.04538 cpd:C10833 HMDB0002085 -- Guggulsterone C21 H28 O2 312.20905 7.763 311.20177 -- HMDB0002726 -- Methylmalonate C4 H6 O4 118.02656 2.28 117.01929 cpd:C02170 HMDB0000202 -- Nonanoic acid C9 H18 O2 158.13044 6.432 193.09984 cpd:C01601 HMDB0000847 LMFA01010009 D-2-Aminoadipic acid C6 H11 N O4 161.06869 1.412 160.06142 -- -- -- Glutathione C10 H17 N3 O6 S 307.08378 5.049 306.0765 cpd:C00051 HMDB0000125 -- 4-Methoxycinnamic Acid C10 H10 O3 178.06293 5.875 177.05565 -- HMDB0002040 -- Thromoboxane B1 C20 H36 O6 372.24861 2.011 371.24134 -- -- -- Indoxylsulfuric acid C8 H7 N O4 S 213.00933 5.317 212.00205 -- HMDB0000682 -- 3-Methyladipic acid C7 H12 O4 160.07346 5.847 159.06618 -- HMDB0000555 -- Arachidonic acid C20 H32 O2 304.23975 9.251 303.23247 cpd:C00219 HMDB0001043 LMFA01030001 Ala-trp C14 H17 N3 O3 275.12731 5.255 274.12007 -- HMDB0013209 -- Monobutyl phthalate C12 H14 O4 222.0892 6.194 221.08193 -- HMDB0013247 -- geranyl pp C10 H20 O7 P2 314.06849 3.375 313.06122 cpd:C05847 -- -- beta-Nicotinamide adenine dinucleotide phosphate C21 H28 N7 O17 P3 743.07417 0.966 742.06689 cpd:C00006 HMDB0304435 -- Quinolinic acid C7 H5 N O4 167.02162 4.871 166.01429 cpd:C03722 HMDB0000232 -- 2,3,4-Trihydroxybenzoic acid C7 H6 O5 170.02141 2.961 169.01414 -- HMDB0059964 -- Lactitol C12 H24 O11 344.13309 1.853 343.12582 -- HMDB0040937 -- lipoamide C8 H15 N O S2 205.05989 5.144 204.05262 cpd:C00248 HMDB0000962 LMFA08010006 gamma-Glutamylcysteine C8 H14 N2 O5 S 250.06239 1.43 249.05508 cpd:C00669 HMDB0001049 -- Octanedioic acid C8 H14 O4 174.08905 5.613 173.08177 cpd:C08278 HMDB0000893 -- Kynurenic acid C10 H7 N O3 189.04238 5.366 188.0351 cpd:C01717 HMDB0000715 -- 3-(3-Methoxyphenyl)propionic acid C10 H12 O3 180.07861 6.511 179.07133 -- HMDB0059969 -- METABOLITES_END #END